Charm++> No provisioning arguments specified. Running with a single PE. Use +auto-provision to fully subscribe resources or +p1 to silence this message. Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads (PEs) Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.10.1-0-gcc60a79-namd-charm-6.10.1-build-2020-Mar-05-18422 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 hosts Charm++> cpu topology info is gathered in 0.001 seconds. Info: NAMD Git-2020-04-21 for Linux-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 61001 for multicore-linux-x86_64-iccstatic Info: Built Tue Apr 21 02:26:01 CDT 2020 by jim on belfast.ks.uiuc.edu Info: 1 NAMD Git-2020-04-21 Linux-x86_64-multicore 1 exp-7-38 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0115943 s CkLoopLib is used in SMP with simple dynamic scheduling (converse-level notification) Info: 58.5547 MB of memory in use based on /proc/self/stat Info: Configuration file is /scratch/xiaogenz/job_7094352/adk-step2.namd Info: Changed directory to /scratch/xiaogenz/job_7094352 TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE adk-step1.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME adk-step2.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME adk-step2 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME adk-step2.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GRID FORCE ACTIVE Info: Please include this reference in published work using Info: the Gridforce module of NAMD: David Wells, Volha Abramkina, Info: and Aleksei Aksimentiev, J. Chem. Phys. 127:125101-10 (2007). Info: MGRIDFORCE key 0 Info: Potfile /scratch/xiaogenz/job_7094352/initial_model_MD_rig-grid.dx Info: Scale 0.3 0.3 0.3 Info: File /scratch/xiaogenz/job_7094352/initial_model_MD_rig_autopsf-grid.pdb Info: Col O Info: ChargeCol B Info: VOffset 0 0 0 Info: Continuous K1 FALSE Info: Continuous K2 FALSE Info: Continuous K3 FALSE Info: Volts FALSE Info: Gridforce-Lite FALSE Info: Gridforce-CheckSize TRUE Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1637044874 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_7094352/initial_model_MD_rig_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_7094352/initial_model_MD_rig_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES adk-step1.restart.coor Info: SUMMARY OF PARAMETERS: Info: 132 BONDS Info: 362 ANGLES Info: 702 DIHEDRAL Info: 35 IMPROPER Info: 6 CROSSTERM Info: 53 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.106319 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/initial_model_MD_rig-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/initial_model_MD_rig-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/initial_model_MD_rig-extrabonds-chaira.txt Info: READ 106 EXTRA BONDS Info: READ 106 EXTRA ANGLES Warning: EXTRA ANGLES ARE COSINE-BASED BY DEFAULT TO MATCH PREVIOUS VERSIONS Warning: FOR NORMAL HARMONIC EXTRA ANGLES SET extraBondsCosAngles off Info: READ 1039 EXTRA DIHEDRALS Info: READ 1122 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_7094352/initial_model_MD_rig_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00905747 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 8068 ATOMS Info: 8209 BONDS Info: 14856 ANGLES Info: 22442 DIHEDRALS Info: 2506 IMPROPERS Info: 516 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 24204 DEGREES OF FREEDOM Info: 3950 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 3950 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 56479.6 amu Info: TOTAL CHARGE = -1.99999 e Info: ***************************** Info: Reading from binary file adk-step1.restart.coor Info: Info: Entering startup at 0.179074 s, 66.2422 MB of memory in use Info: Startup phase 0 took 0.000241884 s, 66.2422 MB of memory in use Info: ADDED 44109 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00573125 s, 68.6367 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 705 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 5.9557e-22 AT 9.99687 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.80795e-17 AT 9.99687 Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000290185 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.36772e-31 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.31322e-16 AT 9.99687 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.55429e-25 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 4.84505e-17 AT 9.99687 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00377068 AT 9.07951 Info: Startup phase 2 took 0.000192862 s, 68.6367 MB of memory in use Info: Startup phase 3 took 1.3897e-05 s, 68.6367 MB of memory in use Info: Startup phase 4 took 1.3565e-05 s, 68.6367 MB of memory in use Info: Startup phase 5 took 1.09e-05 s, 68.6367 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS 229.573 166.022 179.316 292.011 236.115 253.233 Info: ADJUSTED ATOMS MINMAX IS 241.474 179 189.429 281.218 230.98 244.273 Info: PATCH GRID IS 3 BY 4 BY 5 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file adk-step1.restart.vel Info: REMOVING COM VELOCITY 0.00617736 0.00866183 -0.153104 Info: LARGEST PATCH (38) HAS 379 ATOMS Info: TORUS A SIZE 1 USING 0 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.00427962 s, 70.1055 MB of memory in use Info: Startup phase 7 took 2.1821e-05 s, 70.1055 MB of memory in use Info: Startup phase 8 took 1.1662e-05 s, 70.1055 MB of memory in use Info: Startup phase 9 took 1.1311e-05 s, 70.1055 MB of memory in use Info: Startup phase 10 took 1.0891e-05 s, 70.1055 MB of memory in use Info: Startup phase 11 took 1.1762e-05 s, 70.1055 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 0.000235191 s, 70.1055 MB of memory in use Info: CREATING 850 COMPUTE OBJECTS Info: Startup phase 13 took 0.0034538 s, 72.168 MB of memory in use Info: Startup phase 14 took 2.7852e-05 s, 72.168 MB of memory in use Info: Startup phase 15 took 0.000104787 s, 79.8828 MB of memory in use Info: Finished startup at 0.193447 s, 79.8828 MB of memory in use TCL: Minimizing for 2000 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 3907.8181 6508.7380 5443.6506 1215.0466 -42.7343 -1346.8410 0.0000 10991.5044 0.0000 26677.1825 0.0000 26677.1825 26677.1825 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.19365e+07 TO 11936.5 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 2235.5672 5690.1290 6087.0052 1199.7380 -42.4262 -1459.2997 0.0000 10992.0474 0.0000 24702.7608 0.0000 24702.7608 24702.7608 0.0000 PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 4956.7772 6049.1525 9868.1512 1546.7400 -42.1432 -1485.0841 0.0000 10992.6958 0.0000 31886.2896 0.0000 31886.2896 31886.2896 0.0000 LINE MINIMIZER BRACKET: DX 0.00055643 0.00055643 DU -1974.42 7183.53 DUDX -1.19365e+07 4.77345e+06 2.09543e+07 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 2265.7618 5804.7762 5568.6437 1166.7814 -42.5120 -1436.2440 0.0000 10991.8808 0.0000 24319.0880 0.0000 24319.0880 24319.0880 0.0000 LINE MINIMIZER BRACKET: DX 0.000396844 0.000159586 DU -2358.09 383.673 DUDX -1.19365e+07 26742.2 4.77345e+06 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 2329.3906 5848.3039 5480.7402 1163.2316 -42.5336 -1429.3895 0.0000 10991.8408 0.0000 24341.5841 0.0000 24341.5841 24341.5841 0.0000 LINE MINIMIZER BRACKET: DX 3.96844e-05 0.000159586 DU -22.4961 383.673 DUDX -1.16094e+06 26742.2 4.77345e+06 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 2271.1188 5808.8600 5559.1116 1166.3430 -42.5141 -1435.5788 0.0000 10991.8768 0.0000 24319.2173 0.0000 24319.2173 24319.2173 0.0000 LINE MINIMIZER BRACKET: DX 3.96844e-06 0.000159586 DU -0.129304 383.673 DUDX -91904.3 26742.2 4.77345e+06 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 2266.9497 5805.6914 5566.4809 1166.6810 -42.5125 -1436.0945 0.0000 10991.8799 0.0000 24319.0760 0.0000 24319.0760 24319.0760 0.0000 LINE MINIMIZER BRACKET: DX 3.07401e-06 8.94433e-07 DU -0.141265 0.0119615 DUDX -91904.3 3.27734 26742.2 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.85463e+06 TO 7854.63 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 2035.8587 5498.5036 6380.0141 1203.1213 -42.5269 -1446.1482 0.0000 10992.2809 0.0000 24621.1035 0.0000 24621.1035 24621.1035 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00035699 DU 0 302.027 DUDX -7.85463e+06 -7.85463e+06 9.39161e+06 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 2118.6916 5640.4975 5288.7643 1135.6233 -42.5153 -1445.6250 0.0000 10992.0542 0.0000 23687.4905 0.0000 23687.4905 23687.4905 0.0000 LINE MINIMIZER BRACKET: DX 0.000161139 0.000195852 DU -631.586 933.613 DUDX -7.85463e+06 41684.9 9.39161e+06 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 2130.2742 5655.0568 5268.1964 1135.2026 -42.5147 -1445.0438 0.0000 10992.0363 0.0000 23693.2078 0.0000 23693.2078 23693.2078 0.0000 LINE MINIMIZER BRACKET: DX 1.61139e-05 0.000195852 DU -5.71725 933.613 DUDX -751615 41684.9 9.39161e+06 PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 2119.8174 5641.9338 5286.2235 1135.5459 -42.5152 -1445.5706 0.0000 10992.0524 0.0000 23687.4872 0.0000 23687.4872 23687.4872 0.0000 LINE MINIMIZER BRACKET: DX 1.45025e-05 1.61139e-06 DU -5.72059 0.00333835 DUDX -751615 -37547 41684.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.93703e+06 TO 2937.03 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 1995.3697 5448.0089 5398.2469 1135.3359 -42.5394 -1453.8215 0.0000 10992.2872 0.0000 23472.8876 0.0000 23472.8876 23472.8876 0.0000 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 1932.4955 5288.1083 6202.6010 1179.4801 -42.5648 -1448.0602 0.0000 10992.5310 0.0000 24104.5910 0.0000 24104.5910 24104.5910 0.0000 LINE MINIMIZER BRACKET: DX 0.000250295 0.000250295 DU -214.6 631.703 DUDX -2.93703e+06 1.00557e+06 3.90589e+06 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 2022.9885 5497.2810 5288.7538 1130.6277 -42.5328 -1452.8297 0.0000 10992.2230 0.0000 23436.5115 0.0000 23436.5115 23436.5115 0.0000 LINE MINIMIZER BRACKET: DX 0.000182744 6.75511e-05 DU -250.976 36.3762 DUDX -2.93703e+06 58854 1.00557e+06 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 2031.2228 5511.0185 5268.4297 1129.9326 -42.5310 -1452.3968 0.0000 10992.2056 0.0000 23437.8815 0.0000 23437.8815 23437.8815 0.0000 LINE MINIMIZER BRACKET: DX 1.82744e-05 6.75511e-05 DU -1.36998 36.3762 DUDX -209602 58854 1.00557e+06 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 2024.7714 5500.2873 5283.9343 1130.4533 -42.5324 -1452.7404 0.0000 10992.2191 0.0000 23436.3927 0.0000 23436.3927 23436.3927 0.0000 LINE MINIMIZER BRACKET: DX 1.42559e-05 4.0185e-06 DU -1.48881 0.118824 DUDX -209602 240.519 58854 LINE MINIMIZER REDUCING GRADIENT FROM 3.21694e+06 TO 3216.94 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 1877.3076 5205.7682 5265.0820 1106.7642 -42.4940 -1491.5094 0.0000 10992.7143 0.0000 22913.6329 0.0000 22913.6329 22913.6329 0.0000 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 1855.3693 4981.8058 5438.7603 1102.4616 -42.4555 -1522.4456 0.0000 10993.2170 0.0000 22806.7129 0.0000 22806.7129 22806.7129 0.0000 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 1961.9796 4828.9169 5783.0753 1116.0610 -42.4166 -1545.4193 0.0000 10993.7274 0.0000 23095.9242 0.0000 23095.9242 23095.9242 0.0000 LINE MINIMIZER BRACKET: DX 0.000227935 0.000227935 DU -106.92 289.211 DUDX -1.37263e+06 419175 2.10187e+06 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 1849.0801 5028.2663 5381.3387 1101.8052 -42.4646 -1515.8542 0.0000 10993.0977 0.0000 22795.2692 0.0000 22795.2692 22795.2692 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.826885 LDB: ============== END OF LOAD BALANCING =============== 0.826915 LDB: =============== DONE WITH MIGRATION ================ 0.826959 LINE MINIMIZER BRACKET: DX 0.000174153 5.37822e-05 DU -118.364 11.4437 DUDX -1.37263e+06 5217.93 419175 PRESSURE: 20 0 0 0 0 0 0 0 0 0 GPRESSURE: 20 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 1848.5700 5044.1574 5364.8535 1101.8097 -42.4676 -1513.6257 0.0000 10993.0592 0.0000 22796.3566 0.0000 22796.3566 22796.3566 0.0000 LINE MINIMIZER BRACKET: DX 1.74153e-05 5.37822e-05 DU -1.08735 11.4437 DUDX -130194 5217.93 419175 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 1848.9955 5029.8368 5379.6432 1101.8009 -42.4649 -1515.6335 0.0000 10993.0939 0.0000 22795.2719 0.0000 22795.2719 22795.2719 0.0000 LINE MINIMIZER BRACKET: DX 1.74153e-06 5.37822e-05 DU -0.0026684 11.4437 DUDX -8295.62 5217.93 419175 LINE MINIMIZER REDUCING GRADIENT FROM 5.97954e+06 TO 5979.54 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 1863.4584 4743.9683 5189.3353 1076.0259 -42.4347 -1554.8958 0.0000 10993.7856 0.0000 22269.2431 0.0000 22269.2431 22269.2431 0.0000 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 2002.0210 4564.5586 5520.0652 1088.8437 -42.4055 -1580.1374 0.0000 10994.4907 0.0000 22547.4363 0.0000 22547.4363 22547.4363 0.0000 LINE MINIMIZER BRACKET: DX 0.000164381 0.000164381 DU -526.029 278.193 DUDX -5.97954e+06 -589905 3.85203e+06 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 1874.3381 4714.6990 5206.1584 1075.6152 -42.4309 -1558.9512 0.0000 10993.8760 0.0000 22263.3047 0.0000 22263.3047 22263.3047 0.0000 LINE MINIMIZER BRACKET: DX 2.1244e-05 0.000143137 DU -5.93845 284.132 DUDX -589905 28380.4 3.85203e+06 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 1873.1568 4717.5457 5204.0996 1075.6277 -42.4313 -1558.5562 0.0000 10993.8669 0.0000 22263.3093 0.0000 22263.3093 22263.3093 0.0000 LINE MINIMIZER BRACKET: DX 2.1244e-06 0.000143137 DU -0.00463324 284.132 DUDX -32786.4 28380.4 3.85203e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.34384e+06 TO 2343.84 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 1840.5252 4565.3795 5183.9502 1067.5227 -42.3914 -1581.2722 0.0000 10994.3777 0.0000 22028.0917 0.0000 22028.0917 22028.0917 0.0000 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 1845.5393 4447.8037 5481.5521 1079.1430 -42.3521 -1594.0532 0.0000 10994.8953 0.0000 22212.5282 0.0000 22212.5282 22212.5282 0.0000 LINE MINIMIZER BRACKET: DX 0.000202759 0.000202759 DU -235.218 184.436 DUDX -2.34384e+06 -8337.13 1.72121e+06 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 1839.3087 4552.0119 5201.7799 1067.8949 -42.3875 -1583.0166 0.0000 10994.4292 0.0000 22030.0205 0.0000 22030.0205 22030.0205 0.0000 LINE MINIMIZER BRACKET: DX 0.000202759 2.02759e-05 DU -235.218 1.92877 DUDX -2.34384e+06 -8337.13 197100 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 1840.3866 4564.0272 5185.5904 1067.5511 -42.3910 -1581.4511 0.0000 10994.3829 0.0000 22028.0961 0.0000 22028.0961 22028.0961 0.0000 LINE MINIMIZER BRACKET: DX 0.000202759 2.02759e-06 DU -235.218 0.00436113 DUDX -2.34384e+06 -8337.13 12609 LINE MINIMIZER REDUCING GRADIENT FROM 2.42532e+06 TO 2425.32 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 1782.0042 4402.8989 5119.5473 1059.5441 -42.3925 -1615.8716 0.0000 10995.0588 0.0000 21700.7891 0.0000 21700.7891 21700.7891 0.0000 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 1782.1538 4291.1371 5194.1191 1066.0142 -42.3940 -1643.5113 0.0000 10995.7404 0.0000 21643.2593 0.0000 21643.2593 21643.2593 0.0000 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 1841.9161 4228.9245 5402.1786 1086.4706 -42.3954 -1664.3531 0.0000 10996.4276 0.0000 21849.1688 0.0000 21849.1688 21849.1688 0.0000 LINE MINIMIZER BRACKET: DX 0.000191301 0.000191301 DU -57.5298 205.91 DUDX -1.00063e+06 393585 1.75336e+06 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 1776.1137 4317.7901 5159.0955 1062.7395 -42.3936 -1636.3640 0.0000 10995.5466 0.0000 21632.5278 0.0000 21632.5278 21632.5278 0.0000 LINE MINIMIZER BRACKET: DX 0.00013708 5.42212e-05 DU -68.2613 10.7315 DUDX -1.00063e+06 1808.9 393585 LINE MINIMIZER REDUCING GRADIENT FROM 2.09126e+06 TO 2091.26 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 1741.0030 4179.7728 5102.5117 1050.1542 -42.4315 -1658.5998 0.0000 10996.3958 0.0000 21368.8061 0.0000 21368.8061 21368.8061 0.0000 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 1782.8879 4104.5201 5314.0425 1060.7584 -42.4679 -1672.0552 0.0000 10997.2529 0.0000 21544.9386 0.0000 21544.9386 21544.9386 0.0000 LINE MINIMIZER BRACKET: DX 0.000232351 0.000232351 DU -263.722 176.132 DUDX -2.09126e+06 -182754 1.68967e+06 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 1741.6991 4169.4188 5111.7556 1050.1841 -42.4353 -1660.3412 0.0000 10996.4811 0.0000 21366.7624 0.0000 21366.7624 21366.7624 0.0000 LINE MINIMIZER BRACKET: DX 2.32351e-05 0.000209116 DU -2.04377 178.176 DUDX -182754 6775.48 1.68967e+06 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 1741.5948 4170.4260 5110.7104 1050.1707 -42.4349 -1660.1710 0.0000 10996.4726 0.0000 21366.7686 0.0000 21366.7686 21366.7686 0.0000 LINE MINIMIZER BRACKET: DX 2.32351e-06 0.000209116 DU -0.00627574 178.176 DUDX -12161.1 6775.48 1.68967e+06 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 1741.6610 4169.7781 5111.3789 1050.1790 -42.4351 -1660.2804 0.0000 10996.4781 0.0000 21366.7596 0.0000 21366.7596 21366.7596 0.0000 LINE MINIMIZER BRACKET: DX 1.49288e-06 8.30633e-07 DU -0.00907675 0.00280102 DUDX -12161.1 6.29432 6775.48 LINE MINIMIZER REDUCING GRADIENT FROM 1.46556e+06 TO 1465.56 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 1720.5270 4056.5863 5195.4396 1045.9334 -42.4951 -1677.6170 0.0000 10997.7059 0.0000 21296.0802 0.0000 21296.0802 21296.0802 0.0000 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 1844.5777 4059.9389 5971.8048 1093.6205 -42.5563 -1674.4482 0.0000 10998.9492 0.0000 22251.8865 0.0000 22251.8865 22251.8865 0.0000 LINE MINIMIZER BRACKET: DX 0.000396624 0.000396624 DU -70.6793 955.806 DUDX -1.46556e+06 1.12818e+06 3.65674e+06 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 1711.8960 4091.1287 5072.9802 1041.3568 -42.4690 -1672.6139 0.0000 10997.1738 0.0000 21199.4525 0.0000 21199.4525 21199.4525 0.0000 LINE MINIMIZER BRACKET: DX 0.000225363 0.00017126 DU -167.307 96.6277 DUDX -1.46556e+06 -3185.88 1.12818e+06 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 1711.5442 4086.6969 5079.2862 1041.3745 -42.4716 -1673.2845 0.0000 10997.2269 0.0000 21200.3725 0.0000 21200.3725 21200.3725 0.0000 LINE MINIMIZER BRACKET: DX 0.000225363 1.7126e-05 DU -167.307 0.920007 DUDX -1.46556e+06 -3185.88 110625 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 1711.8487 4090.6757 5073.5511 1041.3541 -42.4693 -1672.6827 0.0000 10997.1792 0.0000 21199.4568 0.0000 21199.4568 21199.4568 0.0000 LINE MINIMIZER BRACKET: DX 0.000225363 1.7126e-06 DU -167.307 0.00430425 DUDX -1.46556e+06 -3185.88 8194.46 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 1711.8825 4091.0018 5073.1384 1041.3559 -42.4691 -1672.6332 0.0000 10997.1753 0.0000 21199.4518 0.0000 21199.4518 21199.4518 0.0000 LINE MINIMIZER BRACKET: DX 4.7868e-07 1.23392e-06 DU -0.000760223 0.00506448 DUDX -3185.88 -5.0634 8194.46 LINE MINIMIZER REDUCING GRADIENT FROM 1.05957e+06 TO 1059.57 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 1709.1699 3994.8273 5306.7857 1049.7055 -42.5990 -1703.2751 0.0000 10998.5075 0.0000 21313.1218 0.0000 21313.1218 21313.1218 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000493865 DU 0 113.67 DUDX -1.05957e+06 -1.05957e+06 1.50594e+06 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 1689.6911 4037.0681 5061.3826 1036.4820 -42.5227 -1688.0472 0.0000 10997.7198 0.0000 21091.7735 0.0000 21091.7735 21091.7735 0.0000 LINE MINIMIZER BRACKET: DX 0.000202865 0.000291 DU -107.678 221.348 DUDX -1.05957e+06 1336.89 1.50594e+06 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 1690.5887 4041.5574 5055.7675 1036.4519 -42.5174 -1686.6846 0.0000 10997.6652 0.0000 21092.8287 0.0000 21092.8287 21092.8287 0.0000 LINE MINIMIZER BRACKET: DX 2.02865e-05 0.000291 DU -1.05519 221.348 DUDX -105357 1336.89 1.50594e+06 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 1689.7676 4037.5080 5060.7530 1036.4737 -42.5222 -1687.9127 0.0000 10997.7144 0.0000 21091.7817 0.0000 21091.7817 21091.7817 0.0000 LINE MINIMIZER BRACKET: DX 2.02865e-06 0.000291 DU -0.00815292 221.348 DUDX -9333.62 1336.89 1.50594e+06 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 1689.7005 4037.1228 5061.3032 1036.4809 -42.5227 -1688.0304 0.0000 10997.7191 0.0000 21091.7734 0.0000 21091.7734 21091.7734 0.0000 LINE MINIMIZER BRACKET: DX 1.77546e-06 2.53194e-07 DU -0.00830343 0.000150509 DUDX -9333.62 5.11444 1336.89 LINE MINIMIZER REDUCING GRADIENT FROM 881840 TO 881.84 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 1675.0193 3939.6722 5109.6296 1032.6979 -42.5239 -1720.1044 0.0000 10999.1612 0.0000 20993.5519 0.0000 20993.5519 20993.5519 0.0000 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 1819.6252 3963.9747 5587.3232 1068.9154 -42.5218 -1732.6484 0.0000 11000.6218 0.0000 21665.2902 0.0000 21665.2902 21665.2902 0.0000 LINE MINIMIZER BRACKET: DX 0.000550708 0.000550708 DU -98.2215 671.738 DUDX -881840 525435 1.90347e+06 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 1661.8433 3961.8378 5040.7738 1029.4101 -42.5238 -1710.4284 0.0000 10998.6207 0.0000 20939.5335 0.0000 20939.5335 20939.5335 0.0000 LINE MINIMIZER BRACKET: DX 0.000345134 0.000205574 DU -152.24 54.0185 DUDX -881840 -106.962 525435 LINE MINIMIZER REDUCING GRADIENT FROM 998873 TO 998.873 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 1659.1988 3920.0690 5115.8979 1025.5262 -42.5853 -1752.1758 0.0000 11000.0311 0.0000 20925.9619 0.0000 20925.9619 20925.9619 0.0000 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 1774.4973 3985.8537 5770.7697 1068.3740 -42.6443 -1777.1975 0.0000 11001.4594 0.0000 21781.1122 0.0000 21781.1122 21781.1122 0.0000 LINE MINIMIZER BRACKET: DX 0.000426947 0.000426947 DU -13.5716 855.15 DUDX -998873 963400 3.05483e+06 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 1645.6806 3926.7606 5010.8906 1021.7450 -42.5559 -1734.0872 0.0000 10999.3461 0.0000 20827.7799 0.0000 20827.7799 20827.7799 0.0000 LINE MINIMIZER BRACKET: DX 0.000220292 0.000206655 DU -111.754 98.182 DUDX -998873 -6507.44 963400 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 1645.7859 3924.9529 5015.4714 1021.6381 -42.5589 -1736.0736 0.0000 10999.4145 0.0000 20828.6302 0.0000 20828.6302 20828.6302 0.0000 LINE MINIMIZER BRACKET: DX 0.000220292 2.06655e-05 DU -111.754 0.850333 DUDX -998873 -6507.44 88845.3 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 1645.6786 3926.5684 5011.2905 1021.7295 -42.5562 -1734.2876 0.0000 10999.3530 0.0000 20827.7763 0.0000 20827.7763 20827.7763 0.0000 LINE MINIMIZER BRACKET: DX 2.06655e-06 1.85989e-05 DU -0.0035934 0.853927 DUDX -6507.44 3016.29 88845.3 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 1645.6790 3926.6291 5011.1623 1021.7343 -42.5561 -1734.2241 0.0000 10999.3508 0.0000 20827.7753 0.0000 20827.7753 20827.7753 0.0000 LINE MINIMIZER BRACKET: DX 1.41112e-06 6.55429e-07 DU -0.00460833 0.00101492 DUDX -6507.44 -4.53792 3016.29 LINE MINIMIZER REDUCING GRADIENT FROM 692640 TO 692.64 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 1652.1503 3876.2504 5128.5510 1031.5098 -42.6874 -1756.2479 0.0000 11000.5632 0.0000 20890.0893 0.0000 20890.0893 20890.0893 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000479712 DU 0 62.3141 DUDX -692640 -692640 886071 PRESSURE: 60 0 0 0 0 0 0 0 0 0 GPRESSURE: 60 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 1633.7360 3895.4442 4999.4965 1021.0021 -42.6113 -1745.4267 0.0000 10999.8595 0.0000 20761.5005 0.0000 20761.5005 20761.5005 0.0000 LINE MINIMIZER BRACKET: DX 0.000201977 0.000277735 DU -66.2748 128.589 DUDX -692640 23639.9 886071 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 1633.9681 3897.9173 4996.2979 1020.7467 -42.6058 -1744.4318 0.0000 10999.8085 0.0000 20761.7010 0.0000 20761.7010 20761.7010 0.0000 LINE MINIMIZER BRACKET: DX 2.01977e-05 0.000277735 DU -0.200453 128.589 DUDX -43679.4 23639.9 886071 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 1633.7934 3896.2987 4998.2673 1020.9041 -42.6093 -1745.0795 0.0000 10999.8415 0.0000 20761.4162 0.0000 20761.4162 20761.4162 0.0000 LINE MINIMIZER BRACKET: DX 1.30849e-05 7.11274e-06 DU -0.284803 0.0843498 DUDX -43679.4 62.449 23639.9 LINE MINIMIZER REDUCING GRADIENT FROM 589241 TO 589.241 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 1655.7435 3889.4440 5221.4089 1026.2790 -42.7231 -1782.8570 0.0000 11001.5127 0.0000 20968.8080 0.0000 20968.8080 20968.8080 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000678203 DU 0 207.392 DUDX -589241 -589241 1.24222e+06 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 1617.3167 3878.2787 4984.6925 1015.9044 -42.6473 -1760.4555 0.0000 11000.3890 0.0000 20693.4786 0.0000 20693.4786 20693.4786 0.0000 LINE MINIMIZER BRACKET: DX 0.000223245 0.000454958 DU -67.9375 275.329 DUDX -589241 -12378 1.24222e+06 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 1616.8155 3876.5163 4992.0434 1015.6866 -42.6550 -1763.2300 0.0000 11000.5009 0.0000 20695.6778 0.0000 20695.6778 20695.6778 0.0000 LINE MINIMIZER BRACKET: DX 0.000223245 4.54958e-05 DU -67.9375 2.1992 DUDX -589241 -12378 109173 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 1617.2214 3878.0696 4985.2807 1015.8697 -42.6481 -1760.7438 0.0000 11000.4004 0.0000 20693.4498 0.0000 20693.4498 20693.4498 0.0000 LINE MINIMIZER BRACKET: DX 4.63751e-06 4.08583e-05 DU -0.0287712 2.22797 DUDX -12378 -22.337 109173 LINE MINIMIZER REDUCING GRADIENT FROM 476905 TO 476.905 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 1614.8468 3848.3613 5075.9673 1021.9710 -42.7648 -1796.0645 0.0000 11001.5003 0.0000 20723.8175 0.0000 20723.8175 20723.8175 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000495157 DU 0 30.3676 DUDX -476905 -476905 610693 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 1608.5062 3858.3343 4977.8733 1015.1597 -42.7001 -1777.8772 0.0000 11000.8863 0.0000 20640.1825 0.0000 20640.1825 20640.1825 0.0000 LINE MINIMIZER BRACKET: DX 0.000219368 0.000275789 DU -53.2674 83.635 DUDX -476905 -3568.87 610693 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 1608.2733 3856.5966 4982.2272 1015.4491 -42.7066 -1779.8603 0.0000 11000.9476 0.0000 20640.9268 0.0000 20640.9268 20640.9268 0.0000 LINE MINIMIZER BRACKET: DX 0.000219368 2.75789e-05 DU -53.2674 0.744345 DUDX -476905 -3568.87 57579.5 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 1608.4743 3858.1531 4978.2545 1015.1847 -42.7007 -1778.0772 0.0000 11000.8924 0.0000 20640.1810 0.0000 20640.1810 20640.1810 0.0000 LINE MINIMIZER BRACKET: DX 2.75789e-06 2.4821e-05 DU -0.00141552 0.745761 DUDX -3568.87 2536.88 57579.5 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 1608.4873 3858.2282 4978.0946 1015.1742 -42.7005 -1777.9941 0.0000 11000.8899 0.0000 20640.1796 0.0000 20640.1796 20640.1796 0.0000 LINE MINIMIZER BRACKET: DX 1.61099e-06 1.1469e-06 DU -0.00285393 0.00143841 DUDX -3568.87 -2.53861 2536.88 LINE MINIMIZER REDUCING GRADIENT FROM 646892 TO 646.892 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 1633.7708 3830.9655 5180.6673 1015.2716 -42.7987 -1812.6449 0.0000 11002.3792 0.0000 20807.6108 0.0000 20807.6108 20807.6108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000455378 DU 0 167.431 DUDX -646892 -646892 1.32414e+06 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 1604.1145 3840.2131 4970.3898 1010.4950 -42.7322 -1790.8557 0.0000 11001.3627 0.0000 20592.9873 0.0000 20592.9873 20592.9873 0.0000 LINE MINIMIZER BRACKET: DX 0.000145175 0.000310203 DU -47.1923 214.624 DUDX -646892 7845 1.32414e+06 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 1604.0274 3841.6218 4968.0076 1010.7681 -42.7291 -1789.6474 0.0000 11001.3154 0.0000 20593.3638 0.0000 20593.3638 20593.3638 0.0000 LINE MINIMIZER BRACKET: DX 1.45175e-05 0.000310203 DU -0.376529 214.624 DUDX -59727.8 7845 1.32414e+06 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 1604.0984 3840.3722 4970.0764 1010.5245 -42.7319 -1790.7163 0.0000 11001.3572 0.0000 20592.9807 0.0000 20592.9807 20592.9807 0.0000 LINE MINIMIZER BRACKET: DX 1.28318e-05 1.68571e-06 DU -0.383154 0.00662467 DUDX -59727.8 2.85974 7845 LINE MINIMIZER REDUCING GRADIENT FROM 528406 TO 528.406 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 1686.3728 3840.6176 5196.5453 1025.8386 -42.9083 -1832.2773 0.0000 11003.5108 0.0000 20877.6995 0.0000 20877.6995 20877.6995 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000725676 DU 0 284.719 DUDX -528406 -528406 1.29554e+06 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 1601.6343 3822.3712 4952.9808 1008.2144 -42.7839 -1805.8725 0.0000 11001.9718 0.0000 20538.5161 0.0000 20538.5161 20538.5161 0.0000 LINE MINIMIZER BRACKET: DX 0.000208227 0.00051745 DU -54.4646 339.183 DUDX -528406 4585.47 1.29554e+06 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 1600.9368 3823.5187 4951.6590 1008.2018 -42.7788 -1804.4752 0.0000 11001.9103 0.0000 20538.9727 0.0000 20538.9727 20538.9727 0.0000 LINE MINIMIZER BRACKET: DX 2.08227e-05 0.00051745 DU -0.45661 339.183 DUDX -48450.8 4585.47 1.29554e+06 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 1601.5551 3822.4794 4952.8186 1008.2107 -42.7834 -1805.7339 0.0000 11001.9657 0.0000 20538.5121 0.0000 20538.5121 20538.5121 0.0000 LINE MINIMIZER BRACKET: DX 1.87404e-05 2.08227e-06 DU -0.460625 0.00401508 DUDX -48450.8 -715.12 4585.47 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 1601.5657 3822.4647 4952.8401 1008.2112 -42.7835 -1805.7527 0.0000 11001.9665 0.0000 20538.5120 0.0000 20538.5120 20538.5120 0.0000 LINE MINIMIZER BRACKET: DX 2.81664e-07 1.8006e-06 DU -0.000107496 0.00412258 DUDX -715.12 1.91827 4585.47 LINE MINIMIZER REDUCING GRADIENT FROM 331827 TO 331.827 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 1628.4104 3814.9042 5221.2957 998.7523 -42.8431 -1827.7272 0.0000 11003.5946 0.0000 20796.3869 0.0000 20796.3869 20796.3869 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000768592 DU 0 257.875 DUDX -331827 -331827 978835 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 1597.8311 3813.0132 4947.9634 1000.9460 -42.7986 -1812.8227 0.0000 11002.3691 0.0000 20506.5015 0.0000 20506.5015 20506.5015 0.0000 LINE MINIMIZER BRACKET: DX 0.000191086 0.000577506 DU -32.0105 289.885 DUDX -331827 -614.39 978835 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 1598.0586 3811.1436 4955.8901 999.3910 -42.8032 -1814.7483 0.0000 11002.4911 0.0000 20509.4230 0.0000 20509.4230 20509.4230 0.0000 LINE MINIMIZER BRACKET: DX 0.000191086 5.77506e-05 DU -32.0105 2.9215 DUDX -331827 -614.39 101918 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 1597.8256 3812.8057 4948.5566 1000.7770 -42.7991 -1813.0196 0.0000 11002.3813 0.0000 20506.5274 0.0000 20506.5274 20506.5274 0.0000 LINE MINIMIZER BRACKET: DX 0.000191086 5.77506e-06 DU -32.0105 0.0259353 DUDX -331827 -614.39 9603.48 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 1597.8303 3812.9923 4948.0207 1000.9289 -42.7987 -1812.8424 0.0000 11002.3703 0.0000 20506.5014 0.0000 20506.5014 20506.5014 0.0000 LINE MINIMIZER BRACKET: DX 5.77506e-07 5.19756e-06 DU -6.79664e-05 0.0260033 DUDX -614.39 407.018 9603.48 LINE MINIMIZER REDUCING GRADIENT FROM 360938 TO 360.938 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 1605.2141 3791.4452 5125.2213 1014.1155 -42.8872 -1833.7740 0.0000 11004.0412 0.0000 20663.3760 0.0000 20663.3760 20663.3760 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000655672 DU 0 156.875 DUDX -360938 -360938 790864 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1589.7671 3798.4564 4944.3016 1000.8881 -42.8256 -1820.7384 0.0000 11002.8707 0.0000 20472.7200 0.0000 20472.7200 20472.7200 0.0000 LINE MINIMIZER BRACKET: DX 0.00019715 0.000458522 DU -33.7815 190.656 DUDX -360938 15389.7 790864 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 1590.1778 3799.6012 4942.2833 1000.7293 -42.8229 -1820.0110 0.0000 11002.8206 0.0000 20472.7783 0.0000 20472.7783 20472.7783 0.0000 LINE MINIMIZER BRACKET: DX 1.9715e-05 0.000458522 DU -0.0582835 190.656 DUDX -21343.7 15389.7 790864 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 1589.9286 3798.9282 4943.3920 1000.8171 -42.8244 -1820.4349 0.0000 11002.8497 0.0000 20472.6563 0.0000 20472.6563 20472.6563 0.0000 LINE MINIMIZER BRACKET: DX 1.14459e-05 8.26904e-06 DU -0.122001 0.0637173 DUDX -21343.7 13.0215 15389.7 LINE MINIMIZER REDUCING GRADIENT FROM 403433 TO 403.433 PRESSURE: 90 0 0 0 0 0 0 0 0 0 GPRESSURE: 90 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 1623.4049 3781.2476 5152.8419 1008.9217 -42.8606 -1839.2198 0.0000 11004.8470 0.0000 20689.1827 0.0000 20689.1827 20689.1827 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000646432 DU 0 216.526 DUDX -403433 -403433 993354 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 1586.2317 3784.9112 4936.1933 998.5168 -42.8349 -1827.7079 0.0000 11003.3927 0.0000 20438.7029 0.0000 20438.7029 20438.7029 0.0000 LINE MINIMIZER BRACKET: DX 0.000176595 0.000469837 DU -33.9533 250.48 DUDX -403433 20991.9 993354 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 1586.1666 3786.0048 4934.4938 998.5887 -42.8339 -1827.0520 0.0000 11003.3383 0.0000 20438.7064 0.0000 20438.7064 20438.7064 0.0000 LINE MINIMIZER BRACKET: DX 1.76595e-05 0.000469837 DU -0.00345831 250.48 DUDX -21432.2 20991.9 993354 LINE MINIMIZER REDUCING GRADIENT FROM 416824 TO 416.824 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 1625.2818 3771.0582 5092.4830 1013.9978 -42.9362 -1860.5456 0.0000 11005.4224 0.0000 20604.7612 0.0000 20604.7612 20604.7612 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000638525 DU 0 166.055 DUDX -416824 -416824 915005 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 1584.6832 3771.3624 4922.3129 998.5561 -42.8661 -1839.6536 0.0000 11003.9770 0.0000 20398.3718 0.0000 20398.3718 20398.3718 0.0000 LINE MINIMIZER BRACKET: DX 0.000196601 0.000441924 DU -40.3345 206.389 DUDX -416824 5772.69 915005 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 1584.2919 3772.4254 4921.0236 998.3653 -42.8629 -1838.4854 0.0000 11003.9130 0.0000 20398.6709 0.0000 20398.6709 20398.6709 0.0000 LINE MINIMIZER BRACKET: DX 1.96601e-05 0.000441924 DU -0.299055 206.389 DUDX -36207.2 5772.69 915005 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 1584.6223 3771.5033 4922.1028 998.5273 -42.8657 -1839.4941 0.0000 11003.9682 0.0000 20398.3640 0.0000 20398.3640 20398.3640 0.0000 LINE MINIMIZER BRACKET: DX 1.69559e-05 2.70426e-06 DU -0.306861 0.00780586 DUDX -36207.2 3.46022 5772.69 LINE MINIMIZER REDUCING GRADIENT FROM 301189 TO 301.189 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 1620.7913 3763.3657 5085.9442 995.9414 -42.8818 -1871.7639 0.0000 11006.0362 0.0000 20557.4331 0.0000 20557.4331 20557.4331 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000777023 DU 0 159.069 DUDX -301189 -301189 687535 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 1583.9125 3760.3165 4916.2440 993.1821 -42.8714 -1851.0601 0.0000 11004.5809 0.0000 20364.3045 0.0000 20364.3045 20364.3045 0.0000 LINE MINIMIZER BRACKET: DX 0.000231299 0.000545724 DU -34.0595 193.129 DUDX -301189 6469.99 687535 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 1583.5480 3761.1016 4914.6506 993.5375 -42.8709 -1849.9781 0.0000 11004.5195 0.0000 20364.5083 0.0000 20364.5083 20364.5083 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.36417 LDB: ============== END OF LOAD BALANCING =============== 3.3642 LDB: =============== DONE WITH MIGRATION ================ 3.36433 LINE MINIMIZER BRACKET: DX 2.31299e-05 0.000545724 DU -0.203752 193.129 DUDX -24105.6 6469.99 687535 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0316556 s/step 0.366384 days/ns 91.9844 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 1583.8272 3760.4765 4915.8666 993.2541 -42.8713 -1850.8324 0.0000 11004.5679 0.0000 20364.2886 0.0000 20364.2886 20364.2886 0.0000 LINE MINIMIZER BRACKET: DX 1.82327e-05 4.89725e-06 DU -0.219619 0.0158674 DUDX -24105.6 4.58047 6469.99 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 354759 TO 354.759 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 1575.7218 3746.5267 5043.8412 1006.3534 -42.8887 -1849.0498 0.0000 11004.6257 0.0000 20485.1303 0.0000 20485.1303 20485.1303 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000332151 DU 0 120.842 DUDX -354759 -354759 939494 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 1580.1753 3756.9497 4908.7913 994.8377 -42.8756 -1850.8208 0.0000 11004.5819 0.0000 20351.6395 0.0000 20351.6395 20351.6395 0.0000 LINE MINIMIZER BRACKET: DX 8.19911e-05 0.00025016 DU -12.6491 133.491 DUDX -354759 42908.9 939494 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 1580.5206 3757.3341 4908.1112 994.6065 -42.8751 -1850.8358 0.0000 11004.5804 0.0000 20351.4418 0.0000 20351.4418 20351.4418 0.0000 LINE MINIMIZER BRACKET: DX 7.30701e-05 8.92102e-06 DU -12.8468 0.197709 DUDX -354759 1314.5 42908.9 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 1580.8130 3757.6488 4907.8099 994.4276 -42.8748 -1850.8456 0.0000 11004.5792 0.0000 20351.5581 0.0000 20351.5581 20351.5581 0.0000 LINE MINIMIZER BRACKET: DX 7.30701e-06 8.92102e-06 DU -0.116266 0.197709 DUDX -33195.4 1314.5 42908.9 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 1580.5495 3757.3655 4908.0707 994.5881 -42.8751 -1850.8369 0.0000 11004.5802 0.0000 20351.4421 0.0000 20351.4421 20351.4421 0.0000 LINE MINIMIZER BRACKET: DX 7.30701e-07 8.92102e-06 DU -0.000273149 0.197709 DUDX -2118.95 1314.5 42908.9 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 1580.5319 3757.3463 4908.0951 994.5993 -42.8751 -1850.8362 0.0000 11004.5803 0.0000 20351.4416 0.0000 20351.4416 20351.4416 0.0000 LINE MINIMIZER BRACKET: DX 4.46244e-07 2.84456e-07 DU -0.000460589 0.000187439 DUDX -2118.95 -21.6471 1314.5 LINE MINIMIZER REDUCING GRADIENT FROM 140429 TO 140.429 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 1580.5581 3739.6602 4991.4633 999.8450 -42.8634 -1847.1781 0.0000 11004.7632 0.0000 20426.2483 0.0000 20426.2483 20426.2483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000760014 DU 0 74.8067 DUDX -140429 -140429 336880 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 1573.4035 3749.4749 4907.2454 994.0122 -42.8717 -1850.2214 0.0000 11004.6338 0.0000 20335.6766 0.0000 20335.6766 20335.6766 0.0000 LINE MINIMIZER BRACKET: DX 0.000223414 0.0005366 DU -15.765 90.5717 DUDX -140429 -371.075 336880 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 1572.5781 3747.9162 4910.1782 994.1349 -42.8709 -1850.0171 0.0000 11004.6466 0.0000 20336.5661 0.0000 20336.5661 20336.5661 0.0000 LINE MINIMIZER BRACKET: DX 0.000223414 5.366e-05 DU -15.765 0.889519 DUDX -140429 -371.075 33539.3 PRESSURE: 110 0 0 0 0 0 0 0 0 0 GPRESSURE: 110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110 1573.3055 3749.3132 4907.4836 994.0198 -42.8716 -1850.2019 0.0000 11004.6351 0.0000 20335.6837 0.0000 20335.6837 20335.6837 0.0000 LINE MINIMIZER BRACKET: DX 0.000223414 5.366e-06 DU -15.765 0.00709632 DUDX -140429 -371.075 3015.92 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 1573.3926 3749.4571 4907.2709 994.0130 -42.8717 -1850.2193 0.0000 11004.6339 0.0000 20335.6765 0.0000 20335.6765 20335.6765 0.0000 LINE MINIMIZER BRACKET: DX 5.87879e-07 4.77812e-06 DU -0.000106653 0.00720297 DUDX -371.075 -0.0555227 3015.92 LINE MINIMIZER REDUCING GRADIENT FROM 151713 TO 151.713 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 1591.4839 3726.2405 4955.7973 995.9266 -42.9022 -1856.9904 0.0000 11004.9269 0.0000 20374.4825 0.0000 20374.4825 20374.4825 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000649464 DU 0 38.806 DUDX -151713 -151713 268076 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 1570.6295 3737.6406 4907.7676 993.4129 -42.8828 -1853.1114 0.0000 11004.7386 0.0000 20318.1950 0.0000 20318.1950 20318.1950 0.0000 LINE MINIMIZER BRACKET: DX 0.000232976 0.000416488 DU -17.4815 56.2875 DUDX -151713 1242.65 268076 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 1570.4408 3738.6469 4906.8467 993.4075 -42.8817 -1852.8456 0.0000 11004.7281 0.0000 20318.3428 0.0000 20318.3428 20318.3428 0.0000 LINE MINIMIZER BRACKET: DX 2.32976e-05 0.000416488 DU -0.147756 56.2875 DUDX -13932.9 1242.65 268076 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 1570.6059 3737.7395 4907.6669 993.4117 -42.8827 -1853.0850 0.0000 11004.7375 0.0000 20318.1939 0.0000 20318.1939 20318.1939 0.0000 LINE MINIMIZER BRACKET: DX 2.09679e-05 2.32976e-06 DU -0.148898 0.00114241 DUDX -13932.9 -273.356 1242.65 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 1570.6101 3737.7218 4907.6848 993.4119 -42.8827 -1853.0897 0.0000 11004.7377 0.0000 20318.1938 0.0000 20318.1938 20318.1938 0.0000 LINE MINIMIZER BRACKET: DX 4.16946e-07 1.91282e-06 DU -3.89272e-05 0.00118134 DUDX -273.356 -2.0147 1242.65 LINE MINIMIZER REDUCING GRADIENT FROM 165176 TO 165.176 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 1592.2680 3722.9562 4950.2481 994.3352 -42.8706 -1862.7301 0.0000 11005.1242 0.0000 20359.3310 0.0000 20359.3310 20359.3310 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000555015 DU 0 41.1371 DUDX -165176 -165176 312673 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 1573.0426 3729.5629 4902.2661 992.3188 -42.8786 -1856.8573 0.0000 11004.8707 0.0000 20302.3251 0.0000 20302.3251 20302.3251 0.0000 LINE MINIMIZER BRACKET: DX 0.000191553 0.000363462 DU -15.8687 57.0058 DUDX -165176 -143.726 312673 LINE MINIMIZER REDUCING GRADIENT FROM 150117 TO 150.117 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 1582.2457 3719.1442 4928.7232 996.3633 -42.8710 -1876.1082 0.0000 11005.3593 0.0000 20312.8565 0.0000 20312.8565 20312.8565 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.9925 LDB: ============== END OF LOAD BALANCING =============== 3.99253 LDB: =============== DONE WITH MIGRATION ================ 3.99267 LINE MINIMIZER BRACKET: DX 0 0.000581836 DU 0 10.5313 DUDX -150117 -150117 189117 PRESSURE: 120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120 1573.2549 3721.7408 4898.3899 992.9961 -42.8754 -1865.9806 0.0000 11005.0881 0.0000 20282.6139 0.0000 20282.6139 20282.6139 0.0000 LINE MINIMIZER BRACKET: DX 0.000259616 0.000322221 DU -19.7113 30.2426 DUDX -150117 -956.103 189117 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 1573.7177 3721.1270 4899.6471 993.2068 -42.8749 -1867.0527 0.0000 11005.1152 0.0000 20282.8861 0.0000 20282.8861 20282.8861 0.0000 LINE MINIMIZER BRACKET: DX 0.000259616 3.22221e-05 DU -19.7113 0.272264 DUDX -150117 -956.103 17865.6 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 1573.2969 3721.6759 4898.4981 993.0159 -42.8753 -1866.0885 0.0000 11005.0908 0.0000 20282.6138 0.0000 20282.6138 20282.6138 0.0000 LINE MINIMIZER BRACKET: DX 3.22221e-06 2.89999e-05 DU -4.12005e-05 0.272305 DUDX -956.103 923.294 17865.6 LINE MINIMIZER REDUCING GRADIENT FROM 178367 TO 178.367 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 1584.9249 3699.4064 4936.8384 999.4407 -42.8507 -1870.7415 0.0000 11005.6518 0.0000 20312.6700 0.0000 20312.6700 20312.6700 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000477439 DU 0 30.0562 DUDX -178367 -178367 293470 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 1573.3035 3710.6497 4895.3520 993.9985 -42.8665 -1868.4363 0.0000 11005.2976 0.0000 20267.2985 0.0000 20267.2985 20267.2985 0.0000 LINE MINIMIZER BRACKET: DX 0.000176445 0.000300994 DU -15.3153 45.3715 DUDX -178367 3563.7 293470 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 1573.0765 3711.6053 4894.7101 993.8257 -42.8674 -1868.2343 0.0000 11005.2769 0.0000 20267.3930 0.0000 20267.3930 20267.3930 0.0000 LINE MINIMIZER BRACKET: DX 1.76445e-05 0.000300994 DU -0.0944557 45.3715 DUDX -14286.2 3563.7 293470 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 1573.2541 3710.8381 4895.2071 993.9627 -42.8667 -1868.3966 0.0000 11005.2935 0.0000 20267.2922 0.0000 20267.2922 20267.2922 0.0000 LINE MINIMIZER BRACKET: DX 1.41187e-05 3.52585e-06 DU -0.100738 0.00628232 DUDX -14286.2 3.60673 3563.7 LINE MINIMIZER REDUCING GRADIENT FROM 200574 TO 200.574 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 1575.2164 3695.9723 4912.0748 994.6137 -42.8536 -1875.3560 0.0000 11005.9489 0.0000 20265.6164 0.0000 20265.6164 20265.6164 0.0000 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 1611.0577 3705.2167 5018.9284 1001.9827 -42.8389 -1878.4650 0.0000 11006.6087 0.0000 20422.4903 0.0000 20422.4903 20422.4903 0.0000 LINE MINIMIZER BRACKET: DX 0.000428311 0.000428311 DU -1.67584 156.874 DUDX -200574 186721 541136 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 1570.0278 3700.2587 4891.6475 993.4441 -42.8603 -1872.4242 0.0000 11005.6274 0.0000 20245.7209 0.0000 20245.7209 20245.7209 0.0000 LINE MINIMIZER BRACKET: DX 0.000218551 0.00020976 DU -21.5713 19.8955 DUDX -200574 1570.43 186721 PRESSURE: 130 0 0 0 0 0 0 0 0 0 GPRESSURE: 130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130 1569.9541 3701.0365 4890.8292 993.4158 -42.8609 -1872.0660 0.0000 11005.5939 0.0000 20245.9026 0.0000 20245.9026 20245.9026 0.0000 LINE MINIMIZER BRACKET: DX 2.18551e-05 0.00020976 DU -0.181685 19.8955 DUDX -18211.9 1570.43 186721 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 1570.0165 3700.3337 4891.5542 993.4405 -42.8603 -1872.3889 0.0000 11005.6240 0.0000 20245.7197 0.0000 20245.7197 20245.7197 0.0000 LINE MINIMIZER BRACKET: DX 1.96696e-05 2.18551e-06 DU -0.182972 0.00128658 DUDX -18211.9 -403.56 1570.43 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 1570.0187 3700.3184 4891.5730 993.4412 -42.8603 -1872.3961 0.0000 11005.6247 0.0000 20245.7196 0.0000 20245.7196 20245.7196 0.0000 LINE MINIMIZER BRACKET: DX 4.44437e-07 1.74107e-06 DU -7.47451e-05 0.00136133 DUDX -403.56 -2.06031 1570.43 LINE MINIMIZER REDUCING GRADIENT FROM 212499 TO 212.499 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 1575.5500 3697.6795 4943.5579 992.4233 -42.8397 -1876.7446 0.0000 11006.3508 0.0000 20295.9772 0.0000 20295.9772 20295.9772 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000402841 DU 0 50.2576 DUDX -212499 -212499 435007 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 1568.5873 3697.1011 4886.8301 991.7490 -42.8541 -1874.4643 0.0000 11005.8529 0.0000 20232.8020 0.0000 20232.8020 20232.8020 0.0000 LINE MINIMIZER BRACKET: DX 0.000126911 0.00027593 DU -12.9176 63.1752 DUDX -212499 8055.02 435007 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 1568.5984 3697.3250 4886.3659 991.8584 -42.8547 -1874.2856 0.0000 11005.8300 0.0000 20232.8375 0.0000 20232.8375 20232.8375 0.0000 LINE MINIMIZER BRACKET: DX 1.26911e-05 0.00027593 DU -0.0355046 63.1752 DUDX -13677.9 8055.02 435007 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 1568.5880 3697.1816 4886.6339 991.7881 -42.8543 -1874.3988 0.0000 11005.8444 0.0000 20232.7830 0.0000 20232.7830 20232.7830 0.0000 LINE MINIMIZER BRACKET: DX 7.98131e-06 4.70978e-06 DU -0.0545239 0.0190193 DUDX -13677.9 9.98921 8055.02 LINE MINIMIZER REDUCING GRADIENT FROM 177531 TO 177.531 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 1578.1886 3682.8432 4905.6922 996.0713 -42.8917 -1879.1626 0.0000 11006.6580 0.0000 20247.3990 0.0000 20247.3990 20247.3990 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000489798 DU 0 14.616 DUDX -177531 -177531 233611 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 1568.3963 3688.0053 4879.4088 992.3418 -42.8705 -1877.1124 0.0000 11006.1920 0.0000 20214.3613 0.0000 20214.3613 20214.3613 0.0000 LINE MINIMIZER BRACKET: DX 0.000209658 0.00028014 DU -18.4216 33.0377 DUDX -177531 1113 233611 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 1568.1253 3688.7186 4879.0771 992.1999 -42.8689 -1876.8861 0.0000 11006.1572 0.0000 20214.5233 0.0000 20214.5233 20214.5233 0.0000 LINE MINIMIZER BRACKET: DX 2.09658e-05 0.00028014 DU -0.161941 33.0377 DUDX -16566.6 1113 233611 PRESSURE: 140 0 0 0 0 0 0 0 0 0 GPRESSURE: 140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140 1568.3663 3688.0746 4879.3652 992.3267 -42.8703 -1877.0902 0.0000 11006.1885 0.0000 20214.3609 0.0000 20214.3609 20214.3609 0.0000 LINE MINIMIZER BRACKET: DX 1.88692e-05 2.09658e-06 DU -0.162422 0.000481054 DUDX -16566.6 -653.159 1113 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 1568.3773 3688.0489 4879.3811 992.3322 -42.8704 -1877.0984 0.0000 11006.1899 0.0000 20214.3606 0.0000 20214.3606 20214.3606 0.0000 LINE MINIMIZER BRACKET: DX 7.75771e-07 1.32081e-06 DU -0.000232755 0.000713809 DUDX -653.159 0.395434 1113 LINE MINIMIZER REDUCING GRADIENT FROM 144848 TO 144.848 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 1578.5390 3678.8240 4895.0790 990.3560 -42.9092 -1895.0778 0.0000 11007.1351 0.0000 20211.9461 0.0000 20211.9461 20211.9461 0.0000 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 1628.9582 3694.1121 5002.1025 995.5719 -42.9464 -1907.8910 0.0000 11008.0865 0.0000 20377.9938 0.0000 20377.9938 20377.9938 0.0000 LINE MINIMIZER BRACKET: DX 0.000605641 0.000605641 DU -2.41451 166.048 DUDX -144848 135978 411368 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 1568.5848 3680.2484 4875.8291 990.4205 -42.8905 -1886.9875 0.0000 11006.6752 0.0000 20191.8799 0.0000 20191.8799 20191.8799 0.0000 LINE MINIMIZER BRACKET: DX 0.000311446 0.000294195 DU -22.4808 20.0663 DUDX -144848 236.651 135978 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 1568.0862 3680.7374 4875.0692 990.5264 -42.8885 -1886.0599 0.0000 11006.6266 0.0000 20192.0973 0.0000 20192.0973 20192.0973 0.0000 LINE MINIMIZER BRACKET: DX 3.11446e-05 0.000294195 DU -0.217458 20.0663 DUDX -14205.3 236.651 135978 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 1568.5302 3680.2944 4875.7420 990.4302 -42.8903 -1886.8954 0.0000 11006.6703 0.0000 20191.8813 0.0000 20191.8813 20191.8813 0.0000 LINE MINIMIZER BRACKET: DX 3.11446e-06 0.000294195 DU -0.00149688 20.0663 DUDX -1206.9 236.651 135978 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 1568.5757 3680.2559 4875.8146 990.4221 -42.8905 -1886.9723 0.0000 11006.6744 0.0000 20191.8798 0.0000 20191.8798 20191.8798 0.0000 LINE MINIMIZER BRACKET: DX 2.60068e-06 5.13779e-07 DU -0.00156974 7.28541e-05 DUDX -1206.9 -1.47542 236.651 LINE MINIMIZER REDUCING GRADIENT FROM 179276 TO 179.276 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 1577.0312 3673.0976 4913.9080 991.8895 -42.8956 -1899.0993 0.0000 11007.7074 0.0000 20221.6388 0.0000 20221.6388 20221.6388 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000490794 DU 0 29.759 DUDX -179276 -179276 293714 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 1568.3870 3675.0002 4870.5360 989.5141 -42.8927 -1892.0725 0.0000 11007.0595 0.0000 20175.5316 0.0000 20175.5316 20175.5316 0.0000 LINE MINIMIZER BRACKET: DX 0.000183376 0.000307418 DU -16.3482 46.1072 DUDX -179276 1553.76 293714 PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150 1568.2276 3675.3873 4869.9939 989.5256 -42.8925 -1891.5930 0.0000 11007.0210 0.0000 20175.6699 0.0000 20175.6699 20175.6699 0.0000 LINE MINIMIZER BRACKET: DX 1.83376e-05 0.000307418 DU -0.138245 46.1072 DUDX -16639.6 1553.76 293714 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 1568.3693 3675.0375 4870.4710 989.5145 -42.8927 -1892.0249 0.0000 11007.0557 0.0000 20175.5304 0.0000 20175.5304 20175.5304 0.0000 LINE MINIMIZER BRACKET: DX 1.65039e-05 1.83376e-06 DU -0.139443 0.00119807 DUDX -16639.6 -262.974 1553.76 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 1568.3718 3675.0322 4870.4802 989.5144 -42.8927 -1892.0317 0.0000 11007.0562 0.0000 20175.5304 0.0000 20175.5304 20175.5304 0.0000 LINE MINIMIZER BRACKET: DX 2.63137e-07 1.57062e-06 DU -4.83984e-05 0.00124647 DUDX -262.974 -2.24333 1553.76 LINE MINIMIZER REDUCING GRADIENT FROM 234242 TO 234.242 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 1567.6739 3668.8279 4884.5393 989.9989 -42.9328 -1909.4541 0.0000 11008.1924 0.0000 20166.8455 0.0000 20166.8455 20166.8455 0.0000 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 1597.2579 3684.6700 4991.6112 998.0891 -42.9699 -1921.4081 0.0000 11009.3362 0.0000 20316.5864 0.0000 20316.5864 20316.5864 0.0000 LINE MINIMIZER BRACKET: DX 0.000385965 0.000385965 DU -8.6849 149.741 DUDX -234242 186632 585088 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 1564.2661 3668.8758 4866.2542 988.8372 -42.9153 -1902.3587 0.0000 11007.6845 0.0000 20150.6438 0.0000 20150.6438 20150.6438 0.0000 LINE MINIMIZER BRACKET: DX 0.000213747 0.000172219 DU -24.8866 16.2017 DUDX -234242 821.109 186632 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 1564.2619 3669.1876 4865.3202 988.7992 -42.9131 -1901.4020 0.0000 11007.6215 0.0000 20150.8754 0.0000 20150.8754 20150.8754 0.0000 LINE MINIMIZER BRACKET: DX 2.13747e-05 0.000172219 DU -0.231686 16.2017 DUDX -22509.9 821.109 186632 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 1564.2615 3668.9040 4866.1473 988.8323 -42.9150 -1902.2637 0.0000 11007.6782 0.0000 20150.6445 0.0000 20150.6445 20150.6445 0.0000 LINE MINIMIZER BRACKET: DX 2.13747e-06 0.000172219 DU -0.000720101 16.2017 DUDX -1509.72 821.109 186632 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 1564.2643 3668.8857 4866.2160 988.8354 -42.9152 -1902.3250 0.0000 11007.6822 0.0000 20150.6434 0.0000 20150.6434 20150.6434 0.0000 LINE MINIMIZER BRACKET: DX 1.37966e-06 7.57809e-07 DU -0.00105867 0.000338568 DUDX -1509.72 -5.19369 821.109 LINE MINIMIZER REDUCING GRADIENT FROM 176423 TO 176.423 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 1572.5841 3668.9774 4882.2856 990.8369 -42.9650 -1921.4075 0.0000 11008.9611 0.0000 20159.2725 0.0000 20159.2725 20159.2725 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000532335 DU 0 8.62911 DUDX -176423 -176423 209204 PRESSURE: 160 0 0 0 0 0 0 0 0 0 GPRESSURE: 160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160 1562.7204 3665.8670 4858.6096 988.4008 -42.9384 -1911.8282 0.0000 11008.2667 0.0000 20129.0978 0.0000 20129.0978 20129.0978 0.0000 LINE MINIMIZER BRACKET: DX 0.00024377 0.000288565 DU -21.5456 30.1747 DUDX -176423 -135.996 209204 LINE MINIMIZER REDUCING GRADIENT FROM 162279 TO 162.279 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 1581.4903 3655.3336 4896.4741 998.0019 -43.0093 -1929.2254 0.0000 11009.7334 0.0000 20168.7985 0.0000 20168.7985 20168.7985 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000614181 DU 0 39.7007 DUDX -162279 -162279 279610 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 1564.4641 3658.8734 4851.4363 990.1430 -42.9642 -1918.8281 0.0000 11008.7898 0.0000 20111.9143 0.0000 20111.9143 20111.9143 0.0000 LINE MINIMIZER BRACKET: DX 0.000219613 0.000394568 DU -17.1835 56.8842 DUDX -162279 4324.57 279610 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 1564.0415 3659.4118 4851.0532 989.8823 -42.9616 -1918.1671 0.0000 11008.7375 0.0000 20111.9975 0.0000 20111.9975 20111.9975 0.0000 LINE MINIMIZER BRACKET: DX 2.19613e-05 0.000394568 DU -0.083176 56.8842 DUDX -11915.9 4324.57 279610 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 1564.3461 3659.0134 4851.3109 990.0716 -42.9635 -1918.6528 0.0000 11008.7758 0.0000 20111.9016 0.0000 20111.9016 20111.9016 0.0000 LINE MINIMIZER BRACKET: DX 1.61074e-05 5.8539e-06 DU -0.0958825 0.0127065 DUDX -11915.9 5.77482 4324.57 LINE MINIMIZER REDUCING GRADIENT FROM 185019 TO 185.019 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 1580.9360 3660.9804 4881.4680 991.0131 -43.0235 -1946.4382 0.0000 11010.4346 0.0000 20135.3705 0.0000 20135.3705 20135.3705 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000557612 DU 0 23.4688 DUDX -185019 -185019 267649 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 1565.7276 3656.5256 4844.0069 989.0255 -42.9885 -1930.8501 0.0000 11009.4500 0.0000 20090.8970 0.0000 20090.8970 20090.8970 0.0000 LINE MINIMIZER BRACKET: DX 0.000227137 0.000330475 DU -21.0046 44.4735 DUDX -185019 198.544 267649 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 1565.2573 3656.5713 4843.5218 989.0412 -42.9861 -1929.6849 0.0000 11009.3824 0.0000 20091.1031 0.0000 20091.1031 20091.1031 0.0000 LINE MINIMIZER BRACKET: DX 2.27137e-05 0.000330475 DU -0.206073 44.4735 DUDX -18345.7 198.544 267649 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 1565.6772 3656.5281 4843.9463 989.0262 -42.9883 -1930.7341 0.0000 11009.4432 0.0000 20090.8986 0.0000 20090.8986 20090.8986 0.0000 LINE MINIMIZER BRACKET: DX 2.27137e-06 0.000330475 DU -0.00163854 44.4735 DUDX -1655.79 198.544 267649 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 1565.7221 3656.5259 4844.0003 989.0255 -42.9885 -1930.8376 0.0000 11009.4492 0.0000 20090.8970 0.0000 20090.8970 20090.8970 0.0000 LINE MINIMIZER BRACKET: DX 2.02626e-06 2.45109e-07 DU -0.00166259 2.40561e-05 DUDX -1655.79 -1.56044 198.544 LINE MINIMIZER REDUCING GRADIENT FROM 190772 TO 190.772 PRESSURE: 170 0 0 0 0 0 0 0 0 0 GPRESSURE: 170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170 1579.4529 3651.3996 4861.4776 992.4013 -43.0686 -1944.1282 0.0000 11011.2489 0.0000 20108.7835 0.0000 20108.7835 20108.7835 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000550757 DU 0 17.8865 DUDX -190772 -190772 252071 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 1565.8104 3650.5899 4833.4962 989.0544 -43.0234 -1937.4839 0.0000 11010.2165 0.0000 20068.6601 0.0000 20068.6601 20068.6601 0.0000 LINE MINIMIZER BRACKET: DX 0.000235319 0.000315438 DU -22.2369 40.1234 DUDX -190772 1102.18 252071 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 1565.4127 3650.9323 4833.3214 988.9556 -43.0199 -1936.8840 0.0000 11010.1397 0.0000 20068.8577 0.0000 20068.8577 20068.8577 0.0000 LINE MINIMIZER BRACKET: DX 2.35319e-05 0.000315438 DU -0.19764 40.1234 DUDX -17904.7 1102.18 252071 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 1565.7667 3650.6216 4833.4666 989.0436 -43.0230 -1937.4246 0.0000 11010.2088 0.0000 20068.6597 0.0000 20068.6597 20068.6597 0.0000 LINE MINIMIZER BRACKET: DX 2.11787e-05 2.35319e-06 DU -0.198002 0.000361766 DUDX -17904.7 -796.755 1102.18 LINE MINIMIZER REDUCING GRADIENT FROM 220530 TO 220.53 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 1575.4259 3638.8843 4883.1750 990.5241 -43.1838 -1947.9502 0.0000 11012.1635 0.0000 20109.0388 0.0000 20109.0388 20109.0388 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000491444 DU 0 40.3791 DUDX -220530 -220530 372327 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 1562.9389 3642.8007 4830.0603 987.9825 -43.0820 -1942.2053 0.0000 11010.9190 0.0000 20049.4141 0.0000 20049.4141 20049.4141 0.0000 LINE MINIMIZER BRACKET: DX 0.000179023 0.000312422 DU -19.2456 59.6247 DUDX -220530 4316.4 372327 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 1562.8942 3643.4004 4829.2389 988.0053 -43.0761 -1941.7761 0.0000 11010.8479 0.0000 20049.5345 0.0000 20049.5345 20049.5345 0.0000 LINE MINIMIZER BRACKET: DX 1.79023e-05 0.000312422 DU -0.120417 59.6247 DUDX -17788.1 4316.4 372327 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 1562.9245 3642.9147 4829.8798 987.9855 -43.0808 -1942.1222 0.0000 11010.9051 0.0000 20049.4066 0.0000 20049.4066 20049.4066 0.0000 LINE MINIMIZER BRACKET: DX 1.44035e-05 3.49883e-06 DU -0.127972 0.00755485 DUDX -17788.1 5.83201 4316.4 LINE MINIMIZER REDUCING GRADIENT FROM 177810 TO 177.81 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 1563.7375 3649.6202 4899.5705 989.5094 -43.2196 -1951.7171 0.0000 11013.0738 0.0000 20120.5747 0.0000 20120.5747 20120.5747 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000628303 DU 0 71.1682 DUDX -177810 -177810 408912 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 1558.1128 3641.4797 4823.7043 986.3013 -43.1238 -1945.9868 0.0000 11011.5655 0.0000 20032.0529 0.0000 20032.0529 20032.0529 0.0000 LINE MINIMIZER BRACKET: DX 0.000191903 0.0004364 DU -17.3536 88.5218 DUDX -177810 -2213.06 408912 PRESSURE: 180 0 0 0 0 0 0 0 0 0 GPRESSURE: 180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180 1557.6417 3641.5818 4825.6072 986.1792 -43.1335 -1946.7508 0.0000 11011.7159 0.0000 20032.8414 0.0000 20032.8414 20032.8414 0.0000 LINE MINIMIZER BRACKET: DX 0.000191903 4.364e-05 DU -17.3536 0.788521 DUDX -177810 -2213.06 38389.5 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 1558.0553 3641.4827 4823.8387 986.2847 -43.1248 -1946.0651 0.0000 11011.5805 0.0000 20032.0521 0.0000 20032.0521 20032.0521 0.0000 LINE MINIMIZER BRACKET: DX 4.364e-06 3.9276e-05 DU -0.000836716 0.789357 DUDX -2213.06 1836.68 38389.5 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 1558.0811 3641.4812 4823.7763 986.2921 -43.1244 -1946.0297 0.0000 11011.5737 0.0000 20032.0503 0.0000 20032.0503 20032.0503 0.0000 LINE MINIMIZER BRACKET: DX 2.38825e-06 1.97575e-06 DU -0.00263738 0.00180067 DUDX -2213.06 2.91302 1836.68 LINE MINIMIZER REDUCING GRADIENT FROM 170042 TO 170.042 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 1560.9703 3644.4655 4911.0944 995.9878 -43.2802 -1956.8179 0.0000 11014.0606 0.0000 20126.4805 0.0000 20126.4805 20126.4805 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000709693 DU 0 94.4302 DUDX -170042 -170042 435445 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 1552.5542 3638.9434 4817.6257 987.0890 -43.1687 -1950.2787 0.0000 11012.2690 0.0000 20015.0339 0.0000 20015.0339 20015.0339 0.0000 LINE MINIMIZER BRACKET: DX 0.000199073 0.000510621 DU -17.0164 111.447 DUDX -170042 -357.285 435445 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 1551.9322 3638.7182 4819.9031 987.5315 -43.1800 -1951.2157 0.0000 11012.4476 0.0000 20016.1369 0.0000 20016.1369 20016.1369 0.0000 LINE MINIMIZER BRACKET: DX 0.000199073 5.10621e-05 DU -17.0164 1.10307 DUDX -170042 -357.285 43574.5 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 1552.4774 3638.9130 4817.7822 987.1289 -43.1698 -1950.3752 0.0000 11012.2869 0.0000 20015.0433 0.0000 20015.0433 20015.0433 0.0000 LINE MINIMIZER BRACKET: DX 0.000199073 5.10621e-06 DU -17.0164 0.00938852 DUDX -170042 -357.285 4031.9 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 1552.5464 3638.9402 4817.6406 987.0930 -43.1688 -1950.2884 0.0000 11012.2708 0.0000 20015.0338 0.0000 20015.0338 20015.0338 0.0000 LINE MINIMIZER BRACKET: DX 5.10621e-07 4.59558e-06 DU -6.35694e-05 0.00945209 DUDX -357.285 81.5824 4031.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 230076 TO 230.076 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 1571.7527 3631.0828 5207.3754 1012.9113 -43.1347 -1960.1713 0.0000 11012.4017 0.0000 20432.2180 0.0000 20432.2180 20432.2180 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000686119 DU 0 417.184 DUDX -230076 -230076 1.35716e+06 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 1551.7860 3637.2396 4811.6724 987.4040 -43.1641 -1952.4621 0.0000 11012.2882 0.0000 20004.7641 0.0000 20004.7641 20004.7641 0.0000 LINE MINIMIZER BRACKET: DX 9.41759e-05 0.000591943 DU -10.2697 427.454 DUDX -230076 12543 1.35716e+06 PRESSURE: 190 0 0 0 0 0 0 0 0 0 GPRESSURE: 190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190 1551.8136 3637.4017 4811.3557 987.3245 -43.1645 -1952.2567 0.0000 11012.2865 0.0000 20004.7608 0.0000 20004.7608 20004.7608 0.0000 LINE MINIMIZER BRACKET: DX 8.47583e-05 9.41759e-06 DU -10.2731 0.00336853 DUDX -230076 -11829.7 12543 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 1551.7988 3637.3229 4811.4840 987.3617 -43.1643 -1952.3567 0.0000 11012.2873 0.0000 20004.7337 0.0000 20004.7337 20004.7337 0.0000 LINE MINIMIZER BRACKET: DX 4.5706e-06 4.84699e-06 DU -0.0270305 0.0303991 DUDX -11829.7 -1.46364 12543 LINE MINIMIZER REDUCING GRADIENT FROM 85848 TO 85.848 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 1661.4414 3627.4364 5267.9328 1024.4421 -43.1242 -1978.5665 0.0000 11012.7903 0.0000 20572.3522 0.0000 20572.3522 20572.3522 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191219 DU 0 567.618 DUDX -85848 -85848 645880 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 1551.1904 3631.4528 4813.2202 987.3447 -43.1596 -1956.0775 0.0000 11012.3429 0.0000 19996.3141 0.0000 19996.3141 19996.3141 0.0000 LINE MINIMIZER BRACKET: DX 0.00021448 0.00169771 DU -8.41965 576.038 DUDX -85848 6888.64 645880 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 1551.1045 3631.9869 4812.4127 987.2973 -43.1600 -1955.7144 0.0000 11012.3373 0.0000 19996.2644 0.0000 19996.2644 19996.2644 0.0000 LINE MINIMIZER BRACKET: DX 0.000193032 2.1448e-05 DU -8.46935 0.0497009 DUDX -85848 -2260.76 6888.64 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 1551.1227 3631.8539 4812.5992 987.3080 -43.1599 -1955.8042 0.0000 11012.3387 0.0000 19996.2584 0.0000 19996.2584 19996.2584 0.0000 LINE MINIMIZER BRACKET: DX 5.29579e-06 1.61522e-05 DU -0.005961 0.0556619 DUDX -2260.76 1.07737 6888.64 LINE MINIMIZER REDUCING GRADIENT FROM 97688 TO 97.688 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 1641.3945 3633.5784 5076.7533 1003.4546 -43.0893 -1966.4540 0.0000 11012.9612 0.0000 20358.5988 0.0000 20358.5988 20358.5988 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128709 DU 0 362.34 DUDX -97688 -97688 642802 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 1551.6338 3627.9309 4810.1976 987.1275 -43.1506 -1957.8865 0.0000 11012.4182 0.0000 19988.2710 0.0000 19988.2710 19988.2710 0.0000 LINE MINIMIZER BRACKET: DX 0.000165785 0.00112131 DU -7.98745 370.328 DUDX -97688 1658.55 642802 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 1551.4347 3628.2682 4809.9376 987.1149 -43.1515 -1957.6875 0.0000 11012.4102 0.0000 19988.3265 0.0000 19988.3265 19988.3265 0.0000 LINE MINIMIZER BRACKET: DX 1.65785e-05 0.00112131 DU -0.0555316 370.328 DUDX -8358.02 1658.55 642802 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 1551.5986 3627.9859 4810.1468 987.1249 -43.1508 -1957.8537 0.0000 11012.4169 0.0000 19988.2687 0.0000 19988.2687 19988.2687 0.0000 LDB: ============= START OF LOAD BALANCING ============== 6.52097 LDB: ============== END OF LOAD BALANCING =============== 6.52099 LDB: =============== DONE WITH MIGRATION ================ 6.5211 LINE MINIMIZER BRACKET: DX 1.38334e-05 2.74516e-06 DU -0.0578209 0.00228937 DUDX -8358.02 -1.02824 1658.55 LINE MINIMIZER REDUCING GRADIENT FROM 96071.6 TO 96.0716 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0315657 s/step 0.365343 days/ns 91.9844 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 1731.8859 3678.6321 5294.7877 1009.3228 -43.2921 -1967.1112 0.0000 11013.8517 0.0000 20718.0770 0.0000 20718.0770 20718.0770 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218511 DU 0 729.808 DUDX -96071.6 -96071.6 765620 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 1551.0252 3620.8559 4809.9859 985.4764 -43.1665 -1960.3415 0.0000 11012.5756 0.0000 19976.4109 0.0000 19976.4109 19976.4109 0.0000 LINE MINIMIZER BRACKET: DX 0.000244064 0.00194104 DU -11.8577 741.666 DUDX -96071.6 -967.237 765620 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 1554.2900 3617.4839 4819.4751 984.8926 -43.1790 -1962.0560 0.0000 11012.7020 0.0000 19983.6087 0.0000 19983.6087 19983.6087 0.0000 LINE MINIMIZER BRACKET: DX 0.000244064 0.000194104 DU -11.8577 7.19775 DUDX -96071.6 -967.237 75204.8 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 1551.2034 3620.4270 4810.5495 985.3890 -43.1677 -1960.5235 0.0000 11012.5882 0.0000 19976.4659 0.0000 19976.4659 19976.4659 0.0000 LINE MINIMIZER BRACKET: DX 0.000244064 1.94104e-05 DU -11.8577 0.0549308 DUDX -96071.6 -967.237 6629.44 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 1551.0461 3620.8001 4810.0529 985.4649 -43.1666 -1960.3648 0.0000 11012.5772 0.0000 19976.4097 0.0000 19976.4097 19976.4097 0.0000 LINE MINIMIZER BRACKET: DX 2.47214e-06 1.69383e-05 DU -0.00120556 0.0561364 DUDX -967.237 0.0253572 6629.44 LINE MINIMIZER REDUCING GRADIENT FROM 95530.7 TO 95.5307 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 1619.4198 3652.6169 5100.5678 1016.1508 -43.3215 -1944.3338 0.0000 11014.0587 0.0000 20415.1587 0.0000 20415.1587 20415.1587 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182836 DU 0 438.749 DUDX -95530.7 -95530.7 569826 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 1548.6766 3613.7287 4806.0737 985.7238 -43.1886 -1959.7360 0.0000 11012.7863 0.0000 19964.0645 0.0000 19964.0645 19964.0645 0.0000 LINE MINIMIZER BRACKET: DX 0.000260306 0.00156806 DU -12.3452 451.094 DUDX -95530.7 707.029 569826 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 1548.7329 3614.2625 4805.7841 985.6363 -43.1864 -1959.8234 0.0000 11012.7653 0.0000 19964.1714 0.0000 19964.1714 19964.1714 0.0000 LINE MINIMIZER BRACKET: DX 2.60306e-05 0.00156806 DU -0.106911 451.094 DUDX -8921.42 707.029 569826 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 1548.6804 3613.7803 4806.0379 985.7144 -43.1884 -1959.7450 0.0000 11012.7841 0.0000 19964.0639 0.0000 19964.0639 19964.0639 0.0000 LINE MINIMIZER BRACKET: DX 2.34275e-05 2.60306e-06 DU -0.107515 0.000603966 DUDX -8921.42 -255.8 707.029 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 1548.6794 3613.7667 4806.0471 985.7169 -43.1884 -1959.7426 0.0000 11012.7847 0.0000 19964.0638 0.0000 19964.0638 19964.0638 0.0000 LINE MINIMIZER BRACKET: DX 6.82484e-07 1.92057e-06 DU -6.23305e-05 0.000666297 DUDX -255.8 -3.35938 707.029 LINE MINIMIZER REDUCING GRADIENT FROM 93119.1 TO 93.1191 PRESSURE: 210 0 0 0 0 0 0 0 0 0 GPRESSURE: 210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210 1591.2557 3651.3145 5114.6905 995.9454 -43.2071 -1967.4376 0.0000 11014.1672 0.0000 20356.7285 0.0000 20356.7285 20356.7285 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145057 DU 0 392.665 DUDX -93119.1 -93119.1 624349 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 1546.0619 3611.7388 4805.1796 984.4371 -43.1907 -1961.9546 0.0000 11012.9605 0.0000 19955.2327 0.0000 19955.2327 19955.2327 0.0000 LINE MINIMIZER BRACKET: DX 0.000185637 0.00126493 DU -8.83112 401.496 DUDX -93119.1 -1502.24 624349 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 1545.6388 3611.5087 4811.3103 983.9937 -43.1923 -1963.2548 0.0000 11013.0805 0.0000 19959.0849 0.0000 19959.0849 19959.0849 0.0000 LINE MINIMIZER BRACKET: DX 0.000185637 0.000126493 DU -8.83112 3.8522 DUDX -93119.1 -1502.24 62622.3 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 1545.9700 3611.6739 4805.5435 984.3770 -43.1909 -1962.0922 0.0000 11012.9725 0.0000 19955.2539 0.0000 19955.2539 19955.2539 0.0000 LINE MINIMIZER BRACKET: DX 0.000185637 1.26493e-05 DU -8.83112 0.0211605 DUDX -93119.1 -1502.24 4851.87 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 1546.0392 3611.7226 4805.2608 984.4226 -43.1908 -1961.9873 0.0000 11012.9633 0.0000 19955.2304 0.0000 19955.2304 19955.2304 0.0000 LINE MINIMIZER BRACKET: DX 2.9924e-06 9.65692e-06 DU -0.00228104 0.0234415 DUDX -1502.24 -0.293103 4851.87 LINE MINIMIZER REDUCING GRADIENT FROM 102818 TO 102.818 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 1606.5419 3626.7182 5070.5287 997.8286 -43.2225 -1972.1231 0.0000 11014.4216 0.0000 20300.6935 0.0000 20300.6935 20300.6935 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123703 DU 0 345.463 DUDX -102818 -102818 638564 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 1545.1678 3607.2082 4805.7452 983.4440 -43.1952 -1964.4140 0.0000 11013.1584 0.0000 19947.1144 0.0000 19947.1144 19947.1144 0.0000 LINE MINIMIZER BRACKET: DX 0.000166439 0.00107059 DU -8.11597 353.579 DUDX -102818 4942.46 638564 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 1545.1289 3607.5688 4805.1629 983.5024 -43.1948 -1964.1861 0.0000 11013.1389 0.0000 19947.1210 0.0000 19947.1210 19947.1210 0.0000 LINE MINIMIZER BRACKET: DX 1.66439e-05 0.00107059 DU -0.00655022 353.579 DUDX -5735.19 4942.46 638564 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 1545.1463 3607.3727 4805.4609 983.4700 -43.1950 -1964.3088 0.0000 11013.1494 0.0000 19947.0954 0.0000 19947.0954 19947.0954 0.0000 LINE MINIMIZER BRACKET: DX 8.93574e-06 7.70819e-06 DU -0.0255919 0.0190417 DUDX -5735.19 0.341472 4942.46 LINE MINIMIZER REDUCING GRADIENT FROM 81495.6 TO 81.4956 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 1591.6031 3633.2711 4932.8479 991.0308 -43.1943 -1976.2026 0.0000 11014.5615 0.0000 20143.9175 0.0000 20143.9175 20143.9175 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133443 DU 0 196.822 DUDX -81495.6 -81495.6 371410 PRESSURE: 220 0 0 0 0 0 0 0 0 0 GPRESSURE: 220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220 1545.2824 3605.7157 4800.9822 982.7232 -43.1951 -1967.4625 0.0000 11013.3995 0.0000 19937.4454 0.0000 19937.4454 19937.4454 0.0000 LINE MINIMIZER BRACKET: DX 0.000237456 0.00109698 DU -9.65002 206.472 DUDX -81495.6 363.926 371410 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 1545.1104 3605.7595 4800.8957 982.7567 -43.1951 -1967.1673 0.0000 11013.3745 0.0000 19937.5344 0.0000 19937.5344 19937.5344 0.0000 LINE MINIMIZER BRACKET: DX 2.37456e-05 0.00109698 DU -0.0890295 206.472 DUDX -7858.61 363.926 371410 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 1545.2636 3605.7189 4800.9682 982.7261 -43.1951 -1967.4332 0.0000 11013.3970 0.0000 19937.4455 0.0000 19937.4455 19937.4455 0.0000 LINE MINIMIZER BRACKET: DX 2.37456e-06 0.00109698 DU -0.00011184 206.472 DUDX -458.62 363.926 371410 LINE MINIMIZER REDUCING GRADIENT FROM 92914.9 TO 92.9149 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 1574.2757 3635.1234 5027.4261 990.7005 -43.2496 -1984.1649 0.0000 11014.7551 0.0000 20214.8663 0.0000 20214.8663 20214.8663 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102342 DU 0 277.421 DUDX -92914.9 -92914.9 622070 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 1543.6894 3605.6036 4800.0631 981.8754 -43.2024 -1970.3045 0.0000 11013.5696 0.0000 19931.2942 0.0000 19931.2942 19931.2942 0.0000 LINE MINIMIZER BRACKET: DX 0.000130623 0.000892794 DU -6.15128 283.572 DUDX -92914.9 -820.695 622070 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 1543.5027 3606.1786 4804.4612 981.6049 -43.2073 -1972.1394 0.0000 11013.6876 0.0000 19934.0884 0.0000 19934.0884 19934.0884 0.0000 LINE MINIMIZER BRACKET: DX 0.000130623 8.92794e-05 DU -6.15128 2.7942 DUDX -92914.9 -820.695 63601.7 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 1543.6382 3605.6373 4800.3171 981.8369 -43.2029 -1970.4926 0.0000 11013.5814 0.0000 19931.3154 0.0000 19931.3154 19931.3154 0.0000 LINE MINIMIZER BRACKET: DX 0.000130623 8.92794e-06 DU -6.15128 0.0212213 DUDX -92914.9 -820.695 5570.19 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 1543.6824 3605.6077 4800.0934 981.8703 -43.2024 -1970.3287 0.0000 11013.5711 0.0000 19931.2938 0.0000 19931.2938 19931.2938 0.0000 LINE MINIMIZER BRACKET: DX 1.1457e-06 7.78223e-06 DU -0.00045531 0.0216766 DUDX -820.695 -1.23029 5570.19 LINE MINIMIZER REDUCING GRADIENT FROM 62327.1 TO 62.3271 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 1573.2092 3617.8570 4868.8023 999.1542 -43.2314 -1964.6397 0.0000 11014.8753 0.0000 20066.0269 0.0000 20066.0269 20066.0269 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132164 DU 0 134.733 DUDX -62327.1 -62327.1 262513 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 1541.5732 3603.0160 4794.6957 983.6747 -43.2081 -1969.9492 0.0000 11013.8176 0.0000 19923.6200 0.0000 19923.6200 19923.6200 0.0000 LINE MINIMIZER BRACKET: DX 0.000250725 0.00107091 DU -7.67373 142.407 DUDX -62327.1 999.539 262513 PRESSURE: 230 0 0 0 0 0 0 0 0 0 GPRESSURE: 230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230 1541.6216 3603.1718 4794.8341 983.4627 -43.2075 -1970.0018 0.0000 11013.7930 0.0000 19923.6739 0.0000 19923.6739 19923.6739 0.0000 LINE MINIMIZER BRACKET: DX 2.50725e-05 0.00107091 DU -0.0539118 142.407 DUDX -5301.05 999.539 262513 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 1541.5785 3603.0392 4794.7117 983.6406 -43.2080 -1969.9578 0.0000 11013.8137 0.0000 19923.6180 0.0000 19923.6180 19923.6180 0.0000 LINE MINIMIZER BRACKET: DX 2.10943e-05 3.9782e-06 DU -0.0559105 0.00199873 DUDX -5301.05 0.34465 999.539 LINE MINIMIZER REDUCING GRADIENT FROM 53555 TO 53.555 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 1564.6165 3619.6013 4920.9567 986.4058 -43.2305 -1982.1454 0.0000 11015.1248 0.0000 20081.3291 0.0000 20081.3291 20081.3291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135721 DU 0 157.711 DUDX -53555 -53555 286263 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 1540.3039 3602.3429 4794.0237 982.7628 -43.2117 -1972.4605 0.0000 11014.0198 0.0000 19917.7809 0.0000 19917.7809 19917.7809 0.0000 LINE MINIMIZER BRACKET: DX 0.000214086 0.00114312 DU -5.83712 163.548 DUDX -53555 -816.482 286263 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 1540.3745 3602.4803 4796.7553 982.4963 -43.2136 -1973.7064 0.0000 11014.1300 0.0000 19919.3164 0.0000 19919.3164 19919.3164 0.0000 LINE MINIMIZER BRACKET: DX 0.000214086 0.000114312 DU -5.83712 1.53545 DUDX -53555 -816.482 27722.3 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 1540.2874 3602.3407 4794.1989 982.7298 -43.2119 -1972.5879 0.0000 11014.0308 0.0000 19917.7878 0.0000 19917.7878 19917.7878 0.0000 LINE MINIMIZER BRACKET: DX 0.000214086 1.14312e-05 DU -5.83712 0.00691982 DUDX -53555 -816.482 2025.92 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 1540.2986 3602.3420 4794.0718 982.7532 -43.2117 -1972.4972 0.0000 11014.0230 0.0000 19917.7796 0.0000 19917.7796 19917.7796 0.0000 LINE MINIMIZER BRACKET: DX 3.28219e-06 8.14905e-06 DU -0.00132107 0.00824089 DUDX -816.482 -0.622452 2025.92 LINE MINIMIZER REDUCING GRADIENT FROM 68636.4 TO 68.6364 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 1560.2173 3606.2072 4921.3927 988.3986 -43.2729 -1985.9262 0.0000 11015.2972 0.0000 20062.3138 0.0000 20062.3138 20062.3138 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000958987 DU 0 144.534 DUDX -68636.4 -68636.4 364610 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 1540.0514 3600.2863 4794.2805 982.2415 -43.2216 -1975.1702 0.0000 11014.2217 0.0000 19912.6896 0.0000 19912.6896 19912.6896 0.0000 LINE MINIMIZER BRACKET: DX 0.000150036 0.000808951 DU -5.09 149.624 DUDX -68636.4 801.158 364610 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 1540.0201 3600.4472 4793.9240 982.2699 -43.2206 -1974.9127 0.0000 11014.2018 0.0000 19912.7297 0.0000 19912.7297 19912.7297 0.0000 LINE MINIMIZER BRACKET: DX 1.50036e-05 0.000808951 DU -0.0400971 149.624 DUDX -6144.04 801.158 364610 PRESSURE: 240 0 0 0 0 0 0 0 0 0 GPRESSURE: 240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240 1540.0472 3600.3043 4794.2356 982.2445 -43.2215 -1975.1406 0.0000 11014.2194 0.0000 19912.6889 0.0000 19912.6889 19912.6889 0.0000 LINE MINIMIZER BRACKET: DX 1.32734e-05 1.7302e-06 DU -0.0407841 0.000686935 DUDX -6144.04 0.300369 801.158 LINE MINIMIZER REDUCING GRADIENT FROM 62104 TO 62.104 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 1561.5811 3612.9604 4841.5630 986.3179 -43.2652 -1990.0540 0.0000 11015.4950 0.0000 19984.5981 0.0000 19984.5981 19984.5981 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000988279 DU 0 71.9092 DUDX -62104 -62104 211112 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 1540.6793 3600.0926 4790.2912 982.1721 -43.2319 -1979.0895 0.0000 11014.5123 0.0000 19905.4261 0.0000 19905.4261 19905.4261 0.0000 LINE MINIMIZER BRACKET: DX 0.000227545 0.000760735 DU -7.26277 79.172 DUDX -62104 -1424.89 211112 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 1541.4676 3600.4405 4790.8799 982.2815 -43.2354 -1980.3408 0.0000 11014.6104 0.0000 19906.1038 0.0000 19906.1038 19906.1038 0.0000 LINE MINIMIZER BRACKET: DX 0.000227545 7.60735e-05 DU -7.26277 0.677663 DUDX -62104 -1424.89 19275.5 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 1540.7452 3600.1179 4790.3063 982.1801 -43.2323 -1979.2162 0.0000 11014.5221 0.0000 19905.4231 0.0000 19905.4231 19905.4231 0.0000 LINE MINIMIZER BRACKET: DX 7.60735e-06 6.84661e-05 DU -0.00300526 0.680668 DUDX -1424.89 635.768 19275.5 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 1540.7246 3600.1099 4790.3006 982.1775 -43.2322 -1979.1772 0.0000 11014.5191 0.0000 19905.4224 0.0000 19905.4224 19905.4224 0.0000 LINE MINIMIZER BRACKET: DX 5.26138e-06 2.34596e-06 DU -0.00374842 0.000743159 DUDX -1424.89 0.0765949 635.768 LINE MINIMIZER REDUCING GRADIENT FROM 70734.9 TO 70.7349 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 1560.5670 3614.4846 4876.7247 983.9203 -43.3093 -1995.6198 0.0000 11015.8019 0.0000 20012.5692 0.0000 20012.5692 20012.5692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000811729 DU 0 107.147 DUDX -70734.9 -70734.9 331047 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 1540.6042 3600.3631 4789.0881 981.3870 -43.2459 -1982.5589 0.0000 11014.7422 0.0000 19900.3798 0.0000 19900.3798 19900.3798 0.0000 LINE MINIMIZER BRACKET: DX 0.000141609 0.00067012 DU -5.04255 112.189 DUDX -70734.9 -310.063 331047 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 1541.0738 3600.8158 4790.9092 981.1730 -43.2523 -1984.0818 0.0000 11014.8479 0.0000 19901.4856 0.0000 19901.4856 19901.4856 0.0000 LINE MINIMIZER BRACKET: DX 0.000141609 6.7012e-05 DU -5.04255 1.10572 DUDX -70734.9 -310.063 33340 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 1540.6359 3600.3987 4789.2006 981.3610 -43.2465 -1982.7134 0.0000 11014.7528 0.0000 19900.3890 0.0000 19900.3890 19900.3890 0.0000 LINE MINIMIZER BRACKET: DX 0.000141609 6.7012e-06 DU -5.04255 0.00917057 DUDX -70734.9 -310.063 3046.84 PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250 1540.6072 3600.3665 4789.0987 981.3844 -43.2459 -1982.5744 0.0000 11014.7433 0.0000 19900.3797 0.0000 19900.3797 19900.3797 0.0000 LINE MINIMIZER BRACKET: DX 6.7012e-07 6.03108e-06 DU -9.17814e-05 0.00926235 DUDX -310.063 25.5407 3046.84 LINE MINIMIZER REDUCING GRADIENT FROM 56750.1 TO 56.7501 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 1554.9104 3608.4245 4825.4882 983.8542 -43.2978 -1984.4793 0.0000 11016.0561 0.0000 19960.9562 0.0000 19960.9562 19960.9562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000964038 DU 0 60.5764 DUDX -56750.1 -56750.1 181559 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 1540.2793 3599.6104 4784.6895 980.9649 -43.2585 -1983.4278 0.0000 11015.0539 0.0000 19893.9119 0.0000 19893.9119 19893.9119 0.0000 LINE MINIMIZER BRACKET: DX 0.000228744 0.000735294 DU -6.46787 67.0443 DUDX -56750.1 181.019 181559 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 1540.2079 3599.6114 4784.7629 980.9786 -43.2572 -1983.3537 0.0000 11015.0229 0.0000 19893.9728 0.0000 19893.9728 19893.9728 0.0000 LINE MINIMIZER BRACKET: DX 2.28744e-05 0.000735294 DU -0.0609181 67.0443 DUDX -5506.77 181.019 181559 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 1540.2711 3599.6098 4784.6932 980.9660 -43.2584 -1983.4205 0.0000 11015.0509 0.0000 19893.9121 0.0000 19893.9121 19893.9121 0.0000 LINE MINIMIZER BRACKET: DX 2.28744e-06 0.000735294 DU -0.000247065 67.0443 DUDX -387.694 181.019 181559 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 1540.2767 3599.6102 4784.6906 980.9652 -43.2584 -1983.4255 0.0000 11015.0530 0.0000 19893.9118 0.0000 19893.9118 19893.9118 0.0000 LINE MINIMIZER BRACKET: DX 1.57112e-06 7.16313e-07 DU -0.000306439 5.93739e-05 DUDX -387.694 2.92773 181.019 LINE MINIMIZER REDUCING GRADIENT FROM 45040.8 TO 45.0408 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 1550.6236 3598.5766 4837.0522 986.6153 -43.3556 -1989.9083 0.0000 11016.4041 0.0000 19956.0080 0.0000 19956.0080 19956.0080 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011532 DU 0 62.0962 DUDX -45040.8 -45040.8 150865 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 1539.1572 3597.0196 4783.9328 981.1601 -43.2808 -1985.2674 0.0000 11015.3600 0.0000 19888.0814 0.0000 19888.0814 19888.0814 0.0000 LINE MINIMIZER BRACKET: DX 0.000262626 0.000890573 DU -5.83041 67.9266 DUDX -45040.8 548.988 150865 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 1539.1767 3597.2163 4783.6644 981.1115 -43.2786 -1985.0930 0.0000 11015.3292 0.0000 19888.1265 0.0000 19888.1265 19888.1265 0.0000 LINE MINIMIZER BRACKET: DX 2.62626e-05 0.000890573 DU -0.0450891 67.9266 DUDX -3985.19 548.988 150865 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 1539.1585 3597.0427 4783.8962 981.1539 -43.2806 -1985.2464 0.0000 11015.3562 0.0000 19888.0805 0.0000 19888.0805 19888.0805 0.0000 LINE MINIMIZER BRACKET: DX 2.30811e-05 3.18157e-06 DU -0.0459846 0.000895505 DUDX -3985.19 -0.00179165 548.988 LINE MINIMIZER REDUCING GRADIENT FROM 62230.8 TO 62.2308 PRESSURE: 260 0 0 0 0 0 0 0 0 0 GPRESSURE: 260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260 1563.4334 3599.3167 4843.7390 986.5770 -43.3324 -1992.1224 0.0000 11016.7417 0.0000 19974.3531 0.0000 19974.3531 19974.3531 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000821845 DU 0 86.2726 DUDX -62230.8 -62230.8 257976 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 1540.0573 3595.7146 4780.7354 981.5394 -43.2904 -1986.8783 0.0000 11015.6134 0.0000 19883.4914 0.0000 19883.4914 19883.4914 0.0000 LINE MINIMIZER BRACKET: DX 0.000152938 0.000668907 DU -4.58912 90.8617 DUDX -62230.8 2331.94 257976 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 1539.8931 3595.8119 4780.7370 981.4874 -43.2894 -1986.7223 0.0000 11015.5877 0.0000 19883.5053 0.0000 19883.5053 19883.5053 0.0000 LINE MINIMIZER BRACKET: DX 1.52938e-05 0.000668907 DU -0.0138928 90.8617 DUDX -4148.6 2331.94 257976 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 1539.9963 3595.7487 4780.7279 981.5204 -43.2901 -1986.8223 0.0000 11015.6042 0.0000 19883.4850 0.0000 19883.4850 19883.4850 0.0000 LINE MINIMIZER BRACKET: DX 9.79064e-06 5.50317e-06 DU -0.0203193 0.00642647 DUDX -4148.6 -0.165016 2331.94 LINE MINIMIZER REDUCING GRADIENT FROM 67279 TO 67.279 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 1568.1627 3596.6307 4803.8308 985.1165 -43.3519 -2000.4521 0.0000 11016.9927 0.0000 19926.9291 0.0000 19926.9291 19926.9291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000735517 DU 0 43.4441 DUDX -67279 -67279 181924 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 1543.3427 3593.8017 4776.5371 981.4907 -43.3068 -1990.8082 0.0000 11015.9731 0.0000 19877.0304 0.0000 19877.0304 19877.0304 0.0000 LINE MINIMIZER BRACKET: DX 0.000195832 0.000539685 DU -6.45462 49.8988 DUDX -67279 1116.78 181924 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 1542.8727 3593.9254 4776.6060 981.4609 -43.3051 -1990.4212 0.0000 11015.9362 0.0000 19877.0748 0.0000 19877.0748 19877.0748 0.0000 LINE MINIMIZER BRACKET: DX 1.95832e-05 0.000539685 DU -0.0444184 49.8988 DUDX -5656.99 1116.78 181924 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 1543.2631 3593.8210 4776.5432 981.4853 -43.3065 -1990.7445 0.0000 11015.9670 0.0000 19877.0286 0.0000 19877.0286 19877.0286 0.0000 LINE MINIMIZER BRACKET: DX 1.63527e-05 3.23048e-06 DU -0.0462197 0.00180129 DUDX -5656.99 0.388744 1116.78 LINE MINIMIZER REDUCING GRADIENT FROM 48858.5 TO 48.8585 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 1561.5596 3596.7516 4847.3104 979.7097 -43.3735 -2007.6243 0.0000 11017.3749 0.0000 19951.7084 0.0000 19951.7084 19951.7084 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000987644 DU 0 74.6798 DUDX -48858.5 -48858.5 200644 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 1545.0733 3593.4151 4774.9138 980.2442 -43.3199 -1994.3612 0.0000 11016.2427 0.0000 19872.2079 0.0000 19872.2079 19872.2079 0.0000 LINE MINIMIZER BRACKET: DX 0.000193837 0.000793807 DU -4.82062 79.5004 DUDX -48858.5 -671.617 200644 PRESSURE: 270 0 0 0 0 0 0 0 0 0 GPRESSURE: 270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270 1546.0646 3593.3880 4776.4063 979.8601 -43.3254 -1995.7995 0.0000 11016.3557 0.0000 19872.9498 0.0000 19872.9498 19872.9498 0.0000 LINE MINIMIZER BRACKET: DX 0.000193837 7.93807e-05 DU -4.82062 0.741817 DUDX -48858.5 -671.617 19388.2 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 1545.1659 3593.4088 4775.0061 980.2025 -43.3205 -1994.5062 0.0000 11016.2540 0.0000 19872.2105 0.0000 19872.2105 19872.2105 0.0000 LINE MINIMIZER BRACKET: DX 0.000193837 7.93807e-06 DU -4.82062 0.00260343 DUDX -48858.5 -671.617 1326.93 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 1545.1042 3593.4129 4774.9434 980.2301 -43.3201 -1994.4100 0.0000 11016.2464 0.0000 19872.2070 0.0000 19872.2070 19872.2070 0.0000 LINE MINIMIZER BRACKET: DX 2.66678e-06 5.27129e-06 DU -0.000899103 0.00350253 DUDX -671.617 -0.404333 1326.93 LINE MINIMIZER REDUCING GRADIENT FROM 68854.6 TO 68.8546 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 1552.2807 3581.8682 4776.9864 981.7668 -43.4285 -2005.3342 0.0000 11017.6446 0.0000 19861.7839 0.0000 19861.7839 19861.7839 0.0000 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 1576.1514 3579.5560 4820.1657 987.5355 -43.5332 -2013.6077 0.0000 11019.0505 0.0000 19925.3182 0.0000 19925.3182 19925.3182 0.0000 LINE MINIMIZER BRACKET: DX 0.000684328 0.000684328 DU -10.4231 63.5343 DUDX -68854.6 38622.6 147224 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 1547.8399 3584.9468 4771.5064 980.7319 -43.3901 -2001.7199 0.0000 11017.1424 0.0000 19857.0574 0.0000 19857.0574 19857.0574 0.0000 LINE MINIMIZER BRACKET: DX 0.000438937 0.000245391 DU -15.1496 4.72646 DUDX -68854.6 -74.5591 38622.6 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 1548.1888 3584.5855 4771.8156 980.8109 -43.3939 -2002.0966 0.0000 11017.1925 0.0000 19857.1030 0.0000 19857.1030 19857.1030 0.0000 LINE MINIMIZER BRACKET: DX 0.000438937 2.45391e-05 DU -15.1496 0.0455371 DUDX -68854.6 -74.5591 3787.65 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 1547.8739 3584.9101 4771.5349 980.7395 -43.3904 -2001.7577 0.0000 11017.1474 0.0000 19857.0577 0.0000 19857.0577 19857.0577 0.0000 LINE MINIMIZER BRACKET: DX 0.000438937 2.45391e-06 DU -15.1496 0.00029616 DUDX -68854.6 -74.5591 311.58 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 1547.8464 3584.9398 4771.5118 980.7333 -43.3901 -2001.7271 0.0000 11017.1433 0.0000 19857.0574 0.0000 19857.0574 19857.0574 0.0000 LINE MINIMIZER BRACKET: DX 4.68536e-07 1.98538e-06 DU -2.39754e-06 0.000298558 DUDX -74.5591 -0.833257 311.58 LINE MINIMIZER REDUCING GRADIENT FROM 167828 TO 167.828 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 1552.2526 3585.9443 4805.6121 980.3761 -43.4371 -2009.5174 0.0000 11018.6238 0.0000 19889.8544 0.0000 19889.8544 19889.8544 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000466738 DU 0 32.797 DUDX -167828 -167828 301107 PRESSURE: 280 0 0 0 0 0 0 0 0 0 GPRESSURE: 280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280 1547.4330 3584.4902 4762.5675 979.5352 -43.4070 -2004.9571 0.0000 11017.6640 0.0000 19843.3258 0.0000 19843.3258 19843.3258 0.0000 LINE MINIMIZER BRACKET: DX 0.000164496 0.000302243 DU -13.7317 46.5286 DUDX -167828 1614.28 301107 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 1547.3782 3584.4961 4762.4140 979.6021 -43.4054 -2004.6576 0.0000 11017.6119 0.0000 19843.4393 0.0000 19843.4393 19843.4393 0.0000 LINE MINIMIZER BRACKET: DX 1.64496e-05 0.000302243 DU -0.1135 46.5286 DUDX -15421.5 1614.28 301107 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 1547.4266 3584.4904 4762.5416 979.5413 -43.4069 -2004.9274 0.0000 11017.6588 0.0000 19843.3245 0.0000 19843.3245 19843.3245 0.0000 LINE MINIMIZER BRACKET: DX 1.48046e-05 1.64496e-06 DU -0.114761 0.00126147 DUDX -15421.5 -87.3377 1614.28 LINE MINIMIZER REDUCING GRADIENT FROM 172451 TO 172.451 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 1548.4165 3575.0310 4825.3974 988.3266 -43.4875 -2010.7263 0.0000 11019.1969 0.0000 19902.1545 0.0000 19902.1545 19902.1545 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000460592 DU 0 58.83 DUDX -172451 -172451 386067 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 1545.6065 3580.7205 4758.5854 980.5494 -43.4303 -2007.0254 0.0000 11018.0996 0.0000 19833.1058 0.0000 19833.1058 19833.1058 0.0000 LINE MINIMIZER BRACKET: DX 0.000132304 0.000328288 DU -10.2187 69.0488 DUDX -172451 14577 386067 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 1545.7130 3581.0612 4758.0695 980.3897 -43.4280 -2006.8311 0.0000 11018.0555 0.0000 19833.0299 0.0000 19833.0299 19833.0299 0.0000 LINE MINIMIZER BRACKET: DX 0.000119074 1.32304e-05 DU -10.2946 0.0758702 DUDX -172451 -3146.43 14577 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 1545.6929 3581.0002 4758.1468 980.4171 -43.4284 -2006.8658 0.0000 11018.0634 0.0000 19833.0262 0.0000 19833.0262 19833.0262 0.0000 LINE MINIMIZER BRACKET: DX 2.3437e-06 1.08867e-05 DU -0.00366363 0.0795339 DUDX -3146.43 10.0676 14577 LINE MINIMIZER REDUCING GRADIENT FROM 112235 TO 112.235 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 1548.7205 3561.1669 4803.1430 985.2579 -43.5165 -2008.9310 0.0000 11019.7346 0.0000 19865.5753 0.0000 19865.5753 19865.5753 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000746832 DU 0 32.549 DUDX -112235 -112235 193291 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 1543.7655 3572.3807 4754.4826 980.7955 -43.4607 -2008.3411 0.0000 11018.6638 0.0000 19818.2862 0.0000 19818.2862 19818.2862 0.0000 LINE MINIMIZER BRACKET: DX 0.00026897 0.000477862 DU -14.7401 47.2891 DUDX -112235 1947.31 193291 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 1543.8052 3573.1686 4753.8069 980.6878 -43.4575 -2008.2299 0.0000 11018.6036 0.0000 19818.3847 0.0000 19818.3847 19818.3847 0.0000 LINE MINIMIZER BRACKET: DX 2.6897e-05 0.000477862 DU -0.0985505 47.2891 DUDX -9282.38 1947.31 193291 PRESSURE: 290 0 0 0 0 0 0 0 0 0 GPRESSURE: 290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290 1543.7699 3572.5162 4754.3490 980.7757 -43.4601 -2008.3224 0.0000 11018.6533 0.0000 19818.2816 0.0000 19818.2816 19818.2816 0.0000 LINE MINIMIZER BRACKET: DX 2.22299e-05 4.66707e-06 DU -0.10309 0.00453956 DUDX -9282.38 1.89049 1947.31 LINE MINIMIZER REDUCING GRADIENT FROM 143455 TO 143.455 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 1542.7588 3566.2881 4803.3610 979.6052 -43.5401 -2024.7980 0.0000 11020.4358 0.0000 19844.1109 0.0000 19844.1109 19844.1109 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000600937 DU 0 25.8293 DUDX -143455 -143455 233204 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 1540.4251 3568.2993 4752.8567 979.1447 -43.4916 -2015.3379 0.0000 11019.3374 0.0000 19801.2338 0.0000 19801.2338 19801.2338 0.0000 LINE MINIMIZER BRACKET: DX 0.000231198 0.00036974 DU -17.0479 42.8771 DUDX -143455 -2292.95 233204 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 1540.2337 3567.8371 4754.9238 979.0186 -43.4966 -2016.3808 0.0000 11019.4470 0.0000 19801.5829 0.0000 19801.5829 19801.5829 0.0000 LINE MINIMIZER BRACKET: DX 0.000231198 3.6974e-05 DU -17.0479 0.349116 DUDX -143455 -2292.95 21217.4 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 1540.4018 3568.2505 4753.0339 979.1304 -43.4921 -2015.4432 0.0000 11019.3484 0.0000 19801.2296 0.0000 19801.2296 19801.2296 0.0000 LINE MINIMIZER BRACKET: DX 3.6974e-06 3.32766e-05 DU -0.00413358 0.35325 DUDX -2292.95 47.2295 21217.4 LINE MINIMIZER REDUCING GRADIENT FROM 214865 TO 214.865 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 1546.5333 3558.6207 4762.1526 981.9977 -43.5235 -2020.8872 0.0000 11021.2147 0.0000 19806.1083 0.0000 19806.1083 19806.1083 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000414586 DU 0 4.87864 DUDX -214865 -214865 233024 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 1540.4422 3561.6979 4740.8181 979.4739 -43.5078 -2018.8063 0.0000 11020.2312 0.0000 19780.3492 0.0000 19780.3492 19780.3492 0.0000 LINE MINIMIZER BRACKET: DX 0.00019653 0.000218056 DU -20.8804 25.759 DUDX -214865 1453.23 233024 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 1540.2056 3562.1924 4740.6719 979.3566 -43.5063 -2018.5326 0.0000 11020.1428 0.0000 19780.5305 0.0000 19780.5305 19780.5305 0.0000 LINE MINIMIZER BRACKET: DX 1.9653e-05 0.000218056 DU -0.181232 25.759 DUDX -19909.2 1453.23 233024 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 1540.4162 3561.7458 4740.7900 979.4614 -43.5076 -2018.7796 0.0000 11020.2224 0.0000 19780.3485 0.0000 19780.3485 19780.3485 0.0000 LINE MINIMIZER BRACKET: DX 1.76877e-05 1.9653e-06 DU -0.182002 0.000770375 DUDX -19909.2 -679.846 1453.23 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 1540.4244 3561.7305 4740.7986 979.4653 -43.5077 -2018.7881 0.0000 11020.2252 0.0000 19780.3483 0.0000 19780.3483 19780.3483 0.0000 LDB: ============= START OF LOAD BALANCING ============== 9.67745 LDB: ============== END OF LOAD BALANCING =============== 9.67748 LDB: =============== DONE WITH MIGRATION ================ 9.6776 LINE MINIMIZER BRACKET: DX 6.23277e-07 1.34202e-06 DU -0.000217014 0.000987389 DUDX -679.846 -3.2822 1453.23 LINE MINIMIZER REDUCING GRADIENT FROM 140210 TO 140.21 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0315611 s/step 0.365291 days/ns 92.1172 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 1542.6172 3555.4990 4793.0593 985.1047 -43.5632 -2030.4115 0.0000 11022.2658 0.0000 19824.5713 0.0000 19824.5713 19824.5713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000669024 DU 0 44.223 DUDX -140210 -140210 272434 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 1537.8903 3557.2466 4735.6109 979.7181 -43.5272 -2023.5021 0.0000 11020.9166 0.0000 19764.3532 0.0000 19764.3532 19764.3532 0.0000 LINE MINIMIZER BRACKET: DX 0.000227336 0.000441688 DU -15.9951 60.2181 DUDX -140210 -301.262 272434 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 1537.7861 3556.6582 4737.3399 979.9652 -43.5309 -2024.3268 0.0000 11021.0511 0.0000 19764.9428 0.0000 19764.9428 19764.9428 0.0000 LINE MINIMIZER BRACKET: DX 0.000227336 4.41688e-05 DU -15.9951 0.589642 DUDX -140210 -301.262 27006.2 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 1537.8742 3557.1836 4735.7436 979.7399 -43.5275 -2023.5859 0.0000 11020.9300 0.0000 19764.3579 0.0000 19764.3579 19764.3579 0.0000 LINE MINIMIZER BRACKET: DX 0.000227336 4.41688e-06 DU -15.9951 0.00471561 DUDX -140210 -301.262 2428.07 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 1537.8884 3557.2396 4735.6250 979.7205 -43.5272 -2023.5113 0.0000 11020.9180 0.0000 19764.3531 0.0000 19764.3531 19764.3531 0.0000 LINE MINIMIZER BRACKET: DX 4.86025e-07 3.93085e-06 DU -7.18216e-05 0.00478743 DUDX -301.262 -0.947426 2428.07 LINE MINIMIZER REDUCING GRADIENT FROM 116415 TO 116.415 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 1551.7382 3556.0516 4908.1052 979.3399 -43.5664 -2027.3242 0.0000 11023.3101 0.0000 19947.6543 0.0000 19947.6543 19947.6543 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00090148 DU 0 183.301 DUDX -116415 -116415 521168 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 1536.4738 3555.2183 4732.3631 977.8296 -43.5349 -2025.0186 0.0000 11021.3517 0.0000 19754.6829 0.0000 19754.6829 19754.6829 0.0000 LINE MINIMIZER BRACKET: DX 0.000164107 0.000737373 DU -9.67013 192.971 DUDX -116415 -788.875 521168 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 1536.4076 3554.5746 4735.9186 977.2406 -43.5383 -2025.5800 0.0000 11021.5469 0.0000 19756.5699 0.0000 19756.5699 19756.5699 0.0000 LINE MINIMIZER BRACKET: DX 0.000164107 7.37373e-05 DU -9.67013 1.88695 DUDX -116415 -788.875 52002.1 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 1536.4513 3555.1466 4732.5774 977.7634 -43.5353 -2025.0780 0.0000 11021.3712 0.0000 19754.6965 0.0000 19754.6965 19754.6965 0.0000 LINE MINIMIZER BRACKET: DX 0.000164107 7.37373e-06 DU -9.67013 0.0135961 DUDX -116415 -788.875 4480.62 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 1536.4702 3555.2074 4732.3932 977.8196 -43.5350 -2025.0276 0.0000 11021.3547 0.0000 19754.6825 0.0000 19754.6825 19754.6825 0.0000 LINE MINIMIZER BRACKET: DX 1.10474e-06 6.26899e-06 DU -0.000443931 0.01404 DUDX -788.875 0.440024 4480.62 LINE MINIMIZER REDUCING GRADIENT FROM 106383 TO 106.383 PRESSURE: 310 0 0 0 0 0 0 0 0 0 GPRESSURE: 310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310 1563.6070 3549.7434 4916.0282 995.1281 -43.6816 -2038.1437 0.0000 11024.0924 0.0000 19966.7737 0.0000 19966.7737 19966.7737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010777 DU 0 212.091 DUDX -106383 -106383 478587 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 1535.4492 3551.4139 4729.8058 978.4052 -43.5617 -2028.3482 0.0000 11021.8329 0.0000 19744.9970 0.0000 19744.9970 19744.9970 0.0000 LINE MINIMIZER BRACKET: DX 0.000189076 0.000888622 DU -9.6855 221.777 DUDX -106383 3906.99 478587 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 1535.4429 3551.7392 4729.3567 978.2985 -43.5591 -2028.0361 0.0000 11021.7850 0.0000 19745.0271 0.0000 19745.0271 19745.0271 0.0000 LINE MINIMIZER BRACKET: DX 1.89076e-05 0.000888622 DU -0.0301126 221.777 DUDX -7096.12 3906.99 478587 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 1535.4442 3551.5280 4729.6283 978.3661 -43.5608 -2028.2379 0.0000 11021.8159 0.0000 19744.9839 0.0000 19744.9839 19744.9839 0.0000 LINE MINIMIZER BRACKET: DX 1.21915e-05 6.71607e-06 DU -0.0432395 0.0131269 DUDX -7096.12 0.236294 3906.99 LINE MINIMIZER REDUCING GRADIENT FROM 109486 TO 109.486 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 1578.9029 3545.7443 4962.9166 992.5976 -43.6731 -2038.0388 0.0000 11024.6944 0.0000 20023.1438 0.0000 20023.1438 20023.1438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106109 DU 0 278.16 DUDX -109486 -109486 588659 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 1536.2060 3548.2102 4726.1495 978.3314 -43.5781 -2030.5618 0.0000 11022.2378 0.0000 19736.9951 0.0000 19736.9951 19736.9951 0.0000 LINE MINIMIZER BRACKET: DX 0.000156303 0.000904786 DU -7.9888 286.149 DUDX -109486 7659.52 588659 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 1536.0423 3548.5047 4725.8438 978.3005 -43.5763 -2030.3432 0.0000 11022.1956 0.0000 19736.9673 0.0000 19736.9673 19736.9673 0.0000 LINE MINIMIZER BRACKET: DX 0.000140673 1.56303e-05 DU -8.01653 0.0277239 DUDX -109486 -4118.74 7659.52 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 1536.0973 3548.4008 4725.9341 978.3104 -43.5769 -2030.4200 0.0000 11022.2103 0.0000 19736.9561 0.0000 19736.9561 19736.9561 0.0000 LINE MINIMIZER BRACKET: DX 5.46269e-06 1.01677e-05 DU -0.0112692 0.0389931 DUDX -4118.74 0.969889 7659.52 LINE MINIMIZER REDUCING GRADIENT FROM 93777.8 TO 93.7778 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 1605.2859 3553.4787 4992.1058 1009.8890 -43.7125 -2046.0818 0.0000 11025.9330 0.0000 20096.8981 0.0000 20096.8981 20096.8981 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015362 DU 0 359.942 DUDX -93777.8 -93777.8 544528 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 1537.8688 3544.0604 4720.4948 979.6452 -43.5975 -2034.0440 0.0000 11022.7392 0.0000 19727.1668 0.0000 19727.1668 19727.1668 0.0000 LINE MINIMIZER BRACKET: DX 0.000219549 0.00131665 DU -9.78925 369.731 DUDX -93777.8 4233.01 544528 PRESSURE: 320 0 0 0 0 0 0 0 0 0 GPRESSURE: 320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320 1537.5697 3544.4192 4720.3404 979.4626 -43.5955 -2033.7024 0.0000 11022.6863 0.0000 19727.1803 0.0000 19727.1803 19727.1803 0.0000 LINE MINIMIZER BRACKET: DX 2.19549e-05 0.00131665 DU -0.0134944 369.731 DUDX -5466.51 4233.01 544528 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 1537.7349 3544.2150 4720.4085 979.5641 -43.5966 -2033.8954 0.0000 11022.7161 0.0000 19727.1465 0.0000 19727.1465 19727.1465 0.0000 LINE MINIMIZER BRACKET: DX 1.23693e-05 9.58561e-06 DU -0.0338001 0.0203056 DUDX -5466.51 1.00586 4233.01 LINE MINIMIZER REDUCING GRADIENT FROM 61671 TO 61.671 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 1584.8379 3559.0324 5050.1539 984.2164 -43.5997 -2060.9411 0.0000 11026.1438 0.0000 20099.8436 0.0000 20099.8436 20099.8436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202786 DU 0 372.697 DUDX -61671 -61671 411642 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 1537.1860 3542.6874 4720.9082 977.5696 -43.5979 -2038.4571 0.0000 11023.1441 0.0000 19719.4403 0.0000 19719.4403 19719.4403 0.0000 LINE MINIMIZER BRACKET: DX 0.000254746 0.00177311 DU -7.70623 380.403 DUDX -61671 1377.86 411642 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 1537.1578 3542.7966 4720.3090 977.7359 -43.5978 -2038.0166 0.0000 11023.1013 0.0000 19719.4862 0.0000 19719.4862 19719.4862 0.0000 LINE MINIMIZER BRACKET: DX 2.54746e-05 0.00177311 DU -0.0458789 380.403 DUDX -4979.5 1377.86 411642 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 1537.1783 3542.7102 4720.7679 977.6050 -43.5979 -2038.3619 0.0000 11023.1349 0.0000 19719.4365 0.0000 19719.4365 19719.4365 0.0000 LINE MINIMIZER BRACKET: DX 1.99536e-05 5.52098e-06 DU -0.049673 0.00379404 DUDX -4979.5 -0.466159 1377.86 LINE MINIMIZER REDUCING GRADIENT FROM 89359.1 TO 89.3591 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 1592.8209 3533.1373 5029.4640 1008.3119 -43.7061 -2046.0101 0.0000 11026.5911 0.0000 20100.6089 0.0000 20100.6089 20100.6089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138941 DU 0 381.172 DUDX -89359.1 -89359.1 592129 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 1537.3676 3537.6385 4719.3379 978.9167 -43.6119 -2040.4826 0.0000 11023.5568 0.0000 19712.7229 0.0000 19712.7229 19712.7229 0.0000 LINE MINIMIZER BRACKET: DX 0.000170685 0.00121872 DU -6.71357 387.886 DUDX -89359.1 9930.68 592129 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 1537.2642 3538.1014 4718.8993 978.7512 -43.6105 -2040.2836 0.0000 11023.5142 0.0000 19712.6363 0.0000 19712.6363 19712.6363 0.0000 LINE MINIMIZER BRACKET: DX 0.000153481 1.72034e-05 DU -6.8002 0.0866331 DUDX -89359.1 133.467 9930.68 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 1537.1880 3538.5236 4718.6164 978.6099 -43.6092 -2040.1033 0.0000 11023.4762 0.0000 19712.7016 0.0000 19712.7016 19712.7016 0.0000 LINE MINIMIZER BRACKET: DX 1.53481e-05 1.72034e-05 DU -0.0652827 0.0866331 DUDX -8647.93 133.467 9930.68 PRESSURE: 330 0 0 0 0 0 0 0 0 0 GPRESSURE: 330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330 1537.2559 3538.1432 4718.8664 978.7368 -43.6104 -2040.2657 0.0000 11023.5104 0.0000 19712.6368 0.0000 19712.6368 19712.6368 0.0000 LINE MINIMIZER BRACKET: DX 1.53481e-06 1.72034e-05 DU -0.000461995 0.0866331 DUDX -742.947 133.467 9930.68 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 1537.2630 3538.1078 4718.8942 978.7490 -43.6105 -2040.2809 0.0000 11023.5136 0.0000 19712.6363 0.0000 19712.6363 19712.6363 0.0000 LINE MINIMIZER BRACKET: DX 1.29907e-06 2.35739e-07 DU -0.000494721 3.27253e-05 DUDX -742.947 -1.12054 133.467 LINE MINIMIZER REDUCING GRADIENT FROM 61784.5 TO 61.7845 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 1587.5624 3544.0380 4990.4876 997.9377 -43.7842 -2047.8259 0.0000 11026.6351 0.0000 20055.0507 0.0000 20055.0507 20055.0507 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176995 DU 0 342.414 DUDX -61784.5 -61784.5 437181 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 1537.3992 3535.8813 4715.7277 978.7641 -43.6322 -2042.0011 0.0000 11023.8894 0.0000 19706.0285 0.0000 19706.0285 19706.0285 0.0000 LINE MINIMIZER BRACKET: DX 0.000214216 0.00155573 DU -6.60778 349.022 DUDX -61784.5 444.104 437181 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 1537.3115 3536.0672 4715.5906 978.7346 -43.6300 -2041.8391 0.0000 11023.8518 0.0000 19706.0865 0.0000 19706.0865 19706.0865 0.0000 LINE MINIMIZER BRACKET: DX 2.14216e-05 0.00155573 DU -0.0580357 349.022 DUDX -5862.24 444.104 437181 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 1537.3897 3535.8995 4715.7094 978.7609 -43.6319 -2041.9850 0.0000 11023.8856 0.0000 19706.0282 0.0000 19706.0282 19706.0282 0.0000 LINE MINIMIZER BRACKET: DX 1.92795e-05 2.14216e-06 DU -0.0583586 0.000322907 DUDX -5862.24 -186.78 444.104 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 1537.3923 3535.8945 4715.7144 978.7618 -43.6320 -2041.9894 0.0000 11023.8866 0.0000 19706.0281 0.0000 19706.0281 19706.0281 0.0000 LINE MINIMIZER BRACKET: DX 5.92728e-07 1.54944e-06 DU -3.44617e-05 0.000357369 DUDX -186.78 -12.2225 444.104 LINE MINIMIZER REDUCING GRADIENT FROM 69630.5 TO 69.6305 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 1559.4159 3545.4695 4909.2376 997.1771 -43.8238 -2057.7207 0.0000 11026.1563 0.0000 19935.9119 0.0000 19935.9119 19935.9119 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111069 DU 0 229.884 DUDX -69630.5 -69630.5 460779 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 1537.1453 3535.6903 4712.8859 979.6468 -43.6564 -2044.5892 0.0000 11024.1711 0.0000 19701.2937 0.0000 19701.2937 19701.2937 0.0000 LINE MINIMIZER BRACKET: DX 0.000139798 0.00097089 DU -4.73439 234.618 DUDX -69630.5 2058.86 460779 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 1537.1309 3535.6924 4712.8017 979.5393 -43.6540 -2044.3376 0.0000 11024.1426 0.0000 19701.3153 0.0000 19701.3153 19701.3153 0.0000 LINE MINIMIZER BRACKET: DX 1.39798e-05 0.00097089 DU -0.0215554 234.618 DUDX -5143.55 2058.86 460779 PRESSURE: 340 0 0 0 0 0 0 0 0 0 GPRESSURE: 340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340 1537.1403 3535.6905 4712.8535 979.6156 -43.6557 -2044.5175 0.0000 11024.1630 0.0000 19701.2896 0.0000 19701.2896 19701.2896 0.0000 LINE MINIMIZER BRACKET: DX 9.9831e-06 3.99674e-06 DU -0.025676 0.00412061 DUDX -5143.55 -0.616881 2058.86 LINE MINIMIZER REDUCING GRADIENT FROM 55975.7 TO 55.9757 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 1598.3506 3565.2962 5023.8364 999.3929 -43.8230 -2051.5991 0.0000 11027.7230 0.0000 20119.1769 0.0000 20119.1769 20119.1769 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00210693 DU 0 417.887 DUDX -55975.7 -55975.7 463693 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 1537.6983 3535.4071 4707.6886 979.1031 -43.6749 -2046.3308 0.0000 11024.5523 0.0000 19694.4437 0.0000 19694.4437 19694.4437 0.0000 LINE MINIMIZER BRACKET: DX 0.000231872 0.00187506 DU -6.8459 424.733 DUDX -55975.7 -2797.63 463693 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 1539.2701 3535.8283 4710.2231 979.1560 -43.6903 -2047.6096 0.0000 11024.8675 0.0000 19698.0451 0.0000 19698.0451 19698.0451 0.0000 LINE MINIMIZER BRACKET: DX 0.000231872 0.000187506 DU -6.8459 3.60139 DUDX -55975.7 -2797.63 41352.6 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 1537.8104 3535.4231 4707.6681 979.0895 -43.6765 -2046.4662 0.0000 11024.5838 0.0000 19694.4322 0.0000 19694.4322 19694.4322 0.0000 LINE MINIMIZER BRACKET: DX 1.87506e-05 0.000168755 DU -0.0115011 3.61289 DUDX -2797.63 1575.97 41352.6 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 1537.7689 3535.4167 4707.6685 979.0939 -43.6759 -2046.4177 0.0000 11024.5725 0.0000 19694.4269 0.0000 19694.4269 19694.4269 0.0000 LINE MINIMIZER BRACKET: DX 1.20019e-05 6.74869e-06 DU -0.0168056 0.0053045 DUDX -2797.63 0.541197 1575.97 LINE MINIMIZER REDUCING GRADIENT FROM 54226.2 TO 54.2262 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 1570.6799 3542.6391 4981.5106 994.3840 -43.8878 -2064.7371 0.0000 11027.8975 0.0000 20008.4863 0.0000 20008.4863 20008.4863 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197247 DU 0 314.059 DUDX -54226.2 -54226.2 371868 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 1536.8270 3532.9983 4707.2943 978.8481 -43.7036 -2049.7711 0.0000 11024.9923 0.0000 19687.4852 0.0000 19687.4852 19687.4852 0.0000 LINE MINIMIZER BRACKET: DX 0.000250553 0.00172192 DU -6.94168 321.001 DUDX -54226.2 -998.917 371868 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 1537.0455 3531.9074 4712.8510 979.0429 -43.7225 -2051.8989 0.0000 11025.2812 0.0000 19690.5064 0.0000 19690.5064 19690.5064 0.0000 LINE MINIMIZER BRACKET: DX 0.000250553 0.000172192 DU -6.94168 3.02122 DUDX -54226.2 -998.917 36156.4 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 1536.8171 3532.8683 4707.6349 978.8541 -43.7055 -2049.9903 0.0000 11025.0211 0.0000 19687.4999 0.0000 19687.4999 19687.4999 0.0000 LINE MINIMIZER BRACKET: DX 0.000250553 1.72192e-05 DU -6.94168 0.0146266 DUDX -54226.2 -998.917 2698.04 PRESSURE: 350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350 1536.8236 3532.9627 4707.3816 978.8494 -43.7041 -2049.8305 0.0000 11025.0001 0.0000 19687.4829 0.0000 19687.4829 19687.4829 0.0000 LINE MINIMIZER BRACKET: DX 4.65293e-06 1.25663e-05 DU -0.00232946 0.0169561 DUDX -998.917 -0.378899 2698.04 LINE MINIMIZER REDUCING GRADIENT FROM 81380.2 TO 81.3802 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 1545.6839 3537.1563 4870.4857 979.9133 -43.7899 -2054.7997 0.0000 11027.1598 0.0000 19861.8095 0.0000 19861.8095 19861.8095 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0008393 DU 0 174.327 DUDX -81380.2 -81380.2 477387 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 1536.0030 3532.2313 4706.2184 977.6106 -43.7165 -2051.0263 0.0000 11025.3029 0.0000 19682.6234 0.0000 19682.6234 19682.6234 0.0000 LINE MINIMIZER BRACKET: DX 0.000118136 0.000721165 DU -4.85951 179.186 DUDX -81380.2 146.349 477387 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 1536.0540 3532.2847 4705.9746 977.7147 -43.7153 -2050.9139 0.0000 11025.2726 0.0000 19682.6713 0.0000 19682.6713 19682.6713 0.0000 LINE MINIMIZER BRACKET: DX 1.18136e-05 0.000721165 DU -0.0479588 179.186 DUDX -8261.72 146.349 477387 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 1536.0078 3532.2365 4706.1903 977.6208 -43.7164 -2051.0151 0.0000 11025.2998 0.0000 19682.6237 0.0000 19682.6237 19682.6237 0.0000 LINE MINIMIZER BRACKET: DX 1.18136e-06 0.000721165 DU -0.000327083 179.186 DUDX -695.173 146.349 477387 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 1536.0038 3532.2322 4706.2135 977.6124 -43.7165 -2051.0243 0.0000 11025.3024 0.0000 19682.6234 0.0000 19682.6234 19682.6234 0.0000 LINE MINIMIZER BRACKET: DX 2.04256e-07 0.000721165 DU -1.55082e-05 179.186 DUDX 0.83955 146.349 477387 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 1536.0030 3532.2313 4706.2184 977.6106 -43.7165 -2051.0263 0.0000 11025.3029 0.0000 19682.6234 0.0000 19682.6234 19682.6234 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 64543.7 TO 64.5437 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 1547.4335 3551.2375 4819.7808 990.2299 -43.8461 -2054.1585 0.0000 11027.9954 0.0000 19838.6725 0.0000 19838.6725 19838.6725 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127497 DU 0 156.049 DUDX -64543.7 -64543.7 304344 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 1533.1091 3532.6593 4701.9342 978.2199 -43.7397 -2052.3224 0.0000 11025.7656 0.0000 19675.6258 0.0000 19675.6258 19675.6258 0.0000 LINE MINIMIZER BRACKET: DX 0.000220104 0.00105487 DU -6.99754 163.047 DUDX -64543.7 928.268 304344 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 1533.3070 3532.5629 4701.9033 978.1292 -43.7374 -2052.2070 0.0000 11025.7193 0.0000 19675.6773 0.0000 19675.6773 19675.6773 0.0000 LINE MINIMIZER BRACKET: DX 2.20104e-05 0.00105487 DU -0.0514763 163.047 DUDX -5606.85 928.268 304344 PRESSURE: 360 0 0 0 0 0 0 0 0 0 GPRESSURE: 360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360 1533.1359 3532.6448 4701.9236 978.2066 -43.7393 -2052.3062 0.0000 11025.7590 0.0000 19675.6244 0.0000 19675.6244 19675.6244 0.0000 LINE MINIMIZER BRACKET: DX 1.88834e-05 3.12695e-06 DU -0.052914 0.00143762 DUDX -5606.85 0.0871475 928.268 LINE MINIMIZER REDUCING GRADIENT FROM 59703.2 TO 59.7032 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 1545.7328 3557.4098 4885.6895 985.2290 -43.8069 -2057.5273 0.0000 11028.2343 0.0000 19900.9613 0.0000 19900.9613 19900.9613 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121861 DU 0 225.337 DUDX -59703.2 -59703.2 420047 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 1531.6617 3533.9365 4699.2962 977.5188 -43.7480 -2053.5211 0.0000 11026.0597 0.0000 19671.2038 0.0000 19671.2038 19671.2038 0.0000 LINE MINIMIZER BRACKET: DX 0.000148711 0.00106989 DU -4.42059 229.757 DUDX -59703.2 495.126 420047 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 1531.7710 3533.7856 4699.2409 977.5684 -43.7471 -2053.4067 0.0000 11026.0296 0.0000 19671.2417 0.0000 19671.2417 19671.2417 0.0000 LINE MINIMIZER BRACKET: DX 1.48711e-05 0.00106989 DU -0.037902 229.757 DUDX -5587.31 495.126 420047 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 1531.6722 3533.9212 4699.2875 977.5236 -43.7479 -2053.5097 0.0000 11026.0567 0.0000 19671.2035 0.0000 19671.2035 19671.2035 0.0000 LINE MINIMIZER BRACKET: DX 1.3384e-05 1.48711e-06 DU -0.0381838 0.000281809 DUDX -5587.31 -113.413 495.126 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 1531.6703 3533.9241 4699.2890 977.5227 -43.7479 -2053.5119 0.0000 11026.0572 0.0000 19671.2035 0.0000 19671.2035 19671.2035 0.0000 LINE MINIMIZER BRACKET: DX 2.78392e-07 1.20872e-06 DU -2.89831e-05 0.000310792 DUDX -113.413 0.505072 495.126 LINE MINIMIZER REDUCING GRADIENT FROM 45046.8 TO 45.0468 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 1550.2506 3528.2533 4865.6953 998.1758 -43.8630 -2059.3414 0.0000 11028.3396 0.0000 19867.5101 0.0000 19867.5101 19867.5101 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142992 DU 0 196.307 DUDX -45046.8 -45046.8 293071 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 1531.1277 3531.9746 4697.8497 978.8954 -43.7625 -2054.6717 0.0000 11026.3381 0.0000 19667.7514 0.0000 19667.7514 19667.7514 0.0000 LINE MINIMIZER BRACKET: DX 0.000176637 0.00125328 DU -3.45214 199.759 DUDX -45046.8 5596.06 293071 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 1531.1488 3532.1749 4697.6498 978.7249 -43.7609 -2054.5487 0.0000 11026.3068 0.0000 19667.6956 0.0000 19667.6956 19667.6956 0.0000 LINE MINIMIZER BRACKET: DX 0.000156977 1.96595e-05 DU -3.50788 0.0557431 DUDX -45046.8 70.6624 5596.06 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 1531.1728 3532.3379 4697.5540 978.5919 -43.7596 -2054.4495 0.0000 11026.2818 0.0000 19667.7293 0.0000 19667.7293 19667.7293 0.0000 LINE MINIMIZER BRACKET: DX 1.56977e-05 1.96595e-05 DU -0.0336555 0.0557431 DUDX -4362.37 70.6624 5596.06 PRESSURE: 370 0 0 0 0 0 0 0 0 0 GPRESSURE: 370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370 1531.1509 3532.1911 4697.6377 978.7115 -43.7608 -2054.5389 0.0000 11026.3043 0.0000 19667.6959 0.0000 19667.6959 19667.6959 0.0000 LINE MINIMIZER BRACKET: DX 1.56977e-06 1.96595e-05 DU -0.000247474 0.0557431 DUDX -371.801 70.6624 5596.06 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 1531.1492 3532.1774 4697.6479 978.7228 -43.7609 -2054.5472 0.0000 11026.3064 0.0000 19667.6956 0.0000 19667.6956 19667.6956 0.0000 LINE MINIMIZER BRACKET: DX 1.32685e-06 2.42922e-07 DU -0.00025633 8.85542e-06 DUDX -371.801 2.20367 70.6624 LINE MINIMIZER REDUCING GRADIENT FROM 45616.1 TO 45.6161 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 1552.6188 3527.0838 4843.4750 988.5090 -43.8050 -2055.8571 0.0000 11028.3587 0.0000 19840.3833 0.0000 19840.3833 19840.3833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121762 DU 0 172.688 DUDX -45616.1 -45616.1 312974 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 1531.3821 3530.4823 4696.3232 978.6200 -43.7665 -2055.1052 0.0000 11026.5552 0.0000 19664.4911 0.0000 19664.4911 19664.4911 0.0000 LINE MINIMIZER BRACKET: DX 0.000148162 0.00106946 DU -3.20451 175.892 DUDX -45616.1 2405.08 312974 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 1531.3291 3530.6386 4696.1997 978.6136 -43.7659 -2055.0543 0.0000 11026.5303 0.0000 19664.4911 0.0000 19664.4911 19664.4911 0.0000 LINE MINIMIZER BRACKET: DX 0.000133346 1.48162e-05 DU -3.20452 7.9123e-06 DUDX -45616.1 -2407.1 2405.08 LINE MINIMIZER REDUCING GRADIENT FROM 37130 TO 37.13 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 1542.8323 3534.3342 4767.9514 976.9502 -43.8186 -2064.1391 0.0000 11028.4077 0.0000 19742.5180 0.0000 19742.5180 19742.5180 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135636 DU 0 78.0269 DUDX -37130 -37130 151286 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 1530.6584 3530.0578 4695.6223 977.3603 -43.7766 -2057.2446 0.0000 11026.8975 0.0000 19659.5751 0.0000 19659.5751 19659.5751 0.0000 LINE MINIMIZER BRACKET: DX 0.000266024 0.00109034 DU -4.91599 82.9429 DUDX -37130 158.714 151286 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 1530.6614 3530.0872 4695.3559 977.4652 -43.7755 -2057.0346 0.0000 11026.8608 0.0000 19659.6204 0.0000 19659.6204 19659.6204 0.0000 LINE MINIMIZER BRACKET: DX 2.66024e-05 0.00109034 DU -0.0453409 82.9429 DUDX -3566.6 158.714 151286 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 1530.6581 3530.0604 4695.5924 977.3706 -43.7765 -2057.2237 0.0000 11026.8938 0.0000 19659.5752 0.0000 19659.5752 19659.5752 0.0000 LINE MINIMIZER BRACKET: DX 2.66024e-06 0.00109034 DU -6.55919e-05 82.9429 DUDX -213.776 158.714 151286 LINE MINIMIZER REDUCING GRADIENT FROM 40533.7 TO 40.5337 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 1545.2856 3524.0268 4762.7942 977.4424 -43.8383 -2053.8968 0.0000 11028.6216 0.0000 19740.4353 0.0000 19740.4353 19740.4353 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105933 DU 0 80.8602 DUDX -40533.7 -40533.7 185712 PRESSURE: 380 0 0 0 0 0 0 0 0 0 GPRESSURE: 380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380 1531.1262 3528.0245 4693.9010 976.5366 -43.7875 -2056.9847 0.0000 11027.1926 0.0000 19656.0087 0.0000 19656.0087 19656.0087 0.0000 LINE MINIMIZER BRACKET: DX 0.000183709 0.000875619 DU -3.56643 84.4266 DUDX -40533.7 1639.68 185712 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 1531.0406 3528.2096 4693.8020 976.6035 -43.7864 -2057.0149 0.0000 11027.1627 0.0000 19656.0172 0.0000 19656.0172 19656.0172 0.0000 LINE MINIMIZER BRACKET: DX 1.83709e-05 0.000875619 DU -0.0084227 84.4266 DUDX -2558.1 1639.68 185712 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 1531.0918 3528.0963 4693.8552 976.5623 -43.7870 -2056.9966 0.0000 11027.1809 0.0000 19656.0028 0.0000 19656.0028 19656.0028 0.0000 LINE MINIMIZER BRACKET: DX 1.11926e-05 7.1783e-06 DU -0.0143082 0.00588549 DUDX -2558.1 0.0356993 1639.68 LINE MINIMIZER REDUCING GRADIENT FROM 49084.5 TO 49.0845 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 1540.3122 3520.2081 4745.1364 980.3097 -43.8893 -2061.7114 0.0000 11028.8592 0.0000 19709.2250 0.0000 19709.2250 19709.2250 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000819177 DU 0 53.2221 DUDX -49084.5 -49084.5 170110 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 1531.3349 3525.5200 4692.9290 976.7192 -43.8094 -2058.2942 0.0000 11027.5412 0.0000 19651.9408 0.0000 19651.9408 19651.9408 0.0000 LINE MINIMIZER BRACKET: DX 0.00017627 0.000642907 DU -4.06202 57.2842 DUDX -49084.5 2599.13 170110 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 1531.2678 3525.7564 4692.7018 976.6870 -43.8071 -2058.1714 0.0000 11027.5052 0.0000 19651.9396 0.0000 19651.9396 19651.9396 0.0000 LINE MINIMIZER BRACKET: DX 0.000158643 1.7627e-05 DU -4.06327 0.00124992 DUDX -49084.5 -2460.61 2599.13 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 1531.2992 3525.6409 4692.8035 976.7022 -43.8082 -2058.2313 0.0000 11027.5226 0.0000 19651.9290 0.0000 19651.9290 19651.9290 0.0000 LINE MINIMIZER BRACKET: DX 8.56664e-06 9.06038e-06 DU -0.0105677 0.0118177 DUDX -2460.61 1.45192 2599.13 LINE MINIMIZER REDUCING GRADIENT FROM 46381.7 TO 46.3817 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 1539.6449 3528.0271 4737.3739 976.9617 -43.8343 -2064.6372 0.0000 11029.1561 0.0000 19702.6922 0.0000 19702.6922 19702.6922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00081982 DU 0 50.7632 DUDX -46381.7 -46381.7 165664 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 1531.6898 3525.3300 4690.8133 975.9759 -43.8141 -2059.9245 0.0000 11027.8716 0.0000 19647.9420 0.0000 19647.9420 19647.9420 0.0000 LINE MINIMIZER BRACKET: DX 0.000175549 0.00064427 DU -3.98703 54.7503 DUDX -46381.7 933.087 165664 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 1531.6168 3525.3411 4690.7205 976.0286 -43.8136 -2059.7630 0.0000 11027.8367 0.0000 19647.9670 0.0000 19647.9670 19647.9670 0.0000 LINE MINIMIZER BRACKET: DX 1.75549e-05 0.00064427 DU -0.02507 54.7503 DUDX -3790.09 933.087 165664 PRESSURE: 390 0 0 0 0 0 0 0 0 0 GPRESSURE: 390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390 1531.6748 3525.3318 4690.7898 975.9859 -43.8140 -2059.8927 0.0000 11027.8647 0.0000 19647.9404 0.0000 19647.9404 19647.9404 0.0000 LINE MINIMIZER BRACKET: DX 1.40863e-05 3.46868e-06 DU -0.0266958 0.0016259 DUDX -3790.09 0.0531843 933.087 LINE MINIMIZER REDUCING GRADIENT FROM 54451.9 TO 54.4519 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 1540.4057 3520.9286 4713.8358 981.7686 -43.8255 -2062.9484 0.0000 11029.4842 0.0000 19679.6490 0.0000 19679.6490 19679.6490 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000682072 DU 0 31.7087 DUDX -54451.9 -54451.9 142416 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 1532.4861 3523.2480 4686.9827 976.9568 -43.8174 -2061.0380 0.0000 11028.3006 0.0000 19643.1189 0.0000 19643.1189 19643.1189 0.0000 LINE MINIMIZER BRACKET: DX 0.00018397 0.000498102 DU -4.82145 36.5301 DUDX -54451.9 1653.08 142416 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 1532.3538 3523.4270 4687.0127 976.8398 -43.8171 -2060.9340 0.0000 11028.2571 0.0000 19643.1392 0.0000 19643.1392 19643.1392 0.0000 LINE MINIMIZER BRACKET: DX 1.8397e-05 0.000498102 DU -0.0202567 36.5301 DUDX -3854.03 1653.08 142416 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 1532.4452 3523.3010 4686.9837 976.9213 -43.8173 -2061.0070 0.0000 11028.2876 0.0000 19643.1144 0.0000 19643.1144 19643.1144 0.0000 LINE MINIMIZER BRACKET: DX 1.2876e-05 5.52105e-06 DU -0.0248035 0.00454685 DUDX -3854.03 2.76585 1653.08 LINE MINIMIZER REDUCING GRADIENT FROM 39162.1 TO 39.1621 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 1536.8161 3519.5009 4708.3882 977.2009 -43.8357 -2066.8513 0.0000 11029.8984 0.0000 19661.1175 0.0000 19661.1175 19661.1175 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000919682 DU 0 18.0031 DUDX -39162.1 -39162.1 77485.5 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 1532.1388 3521.0639 4685.8552 976.3566 -43.8239 -2063.2488 0.0000 11028.8236 0.0000 19637.1654 0.0000 19637.1654 19637.1654 0.0000 LINE MINIMIZER BRACKET: DX 0.00030659 0.000613092 DU -5.94893 23.9521 DUDX -39162.1 277.112 77485.5 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 1532.0905 3521.2440 4685.5904 976.3833 -43.8232 -2063.0378 0.0000 11028.7699 0.0000 19637.2170 0.0000 19637.2170 19637.2170 0.0000 LINE MINIMIZER BRACKET: DX 3.0659e-05 0.000613092 DU -0.051601 23.9521 DUDX -3644.03 277.112 77485.5 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 1532.1332 3521.0815 4685.8250 976.3589 -43.8238 -2063.2278 0.0000 11028.8182 0.0000 19637.1652 0.0000 19637.1652 19637.1652 0.0000 LINE MINIMIZER BRACKET: DX 2.75931e-05 3.0659e-06 DU -0.0518415 0.000240503 DUDX -3644.03 -114.738 277.112 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 1532.1348 3521.0762 4685.8339 976.3582 -43.8238 -2063.2340 0.0000 11028.8198 0.0000 19637.1651 0.0000 19637.1651 19637.1651 0.0000 LDB: ============= START OF LOAD BALANCING ============== 12.8221 LDB: ============== END OF LOAD BALANCING =============== 12.8221 LDB: =============== DONE WITH MIGRATION ================ 12.8222 LINE MINIMIZER BRACKET: DX 9.10475e-07 2.15543e-06 DU -6.59187e-05 0.000306421 DUDX -114.738 1.63515 277.112 LINE MINIMIZER REDUCING GRADIENT FROM 47195 TO 47.195 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.031439 s/step 0.363877 days/ns 92.2539 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 1534.5781 3516.7557 4716.1530 974.7830 -43.8378 -2064.6379 0.0000 11030.4523 0.0000 19664.2465 0.0000 19664.2465 19664.2465 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000756127 DU 0 27.0813 DUDX -47195 -47195 117657 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 1531.2169 3519.1352 4684.9047 975.3455 -43.8281 -2063.9228 0.0000 11029.2829 0.0000 19632.1342 0.0000 19632.1342 19632.1342 0.0000 LINE MINIMIZER BRACKET: DX 0.000214944 0.000541182 DU -5.03087 32.1122 DUDX -47195 324.879 117657 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 1531.2512 3519.3039 4684.6518 975.4266 -43.8277 -2063.8642 0.0000 11029.2366 0.0000 19632.1781 0.0000 19632.1781 19632.1781 0.0000 LINE MINIMIZER BRACKET: DX 2.14944e-05 0.000541182 DU -0.0439084 32.1122 DUDX -4409.86 324.879 117657 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 1531.2197 3519.1518 4684.8759 975.3534 -43.8281 -2063.9170 0.0000 11029.2783 0.0000 19632.1341 0.0000 19632.1341 19632.1341 0.0000 LINE MINIMIZER BRACKET: DX 1.9345e-05 2.14944e-06 DU -0.0440784 0.000169998 DUDX -4409.86 -148.394 324.879 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 1531.2188 3519.1464 4684.8852 975.3508 -43.8281 -2063.9189 0.0000 11029.2798 0.0000 19632.1340 0.0000 19632.1340 19632.1340 0.0000 LINE MINIMIZER BRACKET: DX 7.01071e-07 1.44837e-06 DU -6.31113e-05 0.00023311 DUDX -148.394 5.97572 324.879 LINE MINIMIZER REDUCING GRADIENT FROM 50117.7 TO 50.1177 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 1532.5026 3519.5646 4726.8553 975.4049 -43.8305 -2063.9041 0.0000 11030.9160 0.0000 19677.5089 0.0000 19677.5089 19677.5089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00070165 DU 0 45.3748 DUDX -50117.7 -50117.7 178776 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 1530.2321 3518.6078 4683.1291 974.6503 -43.8289 -2064.1763 0.0000 11029.6362 0.0000 19628.2504 0.0000 19628.2504 19628.2504 0.0000 LINE MINIMIZER BRACKET: DX 0.000153176 0.000548474 DU -3.88363 49.2585 DUDX -50117.7 -378.455 178776 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 1530.0505 3518.5008 4683.9764 974.4960 -43.8292 -2064.2332 0.0000 11029.7639 0.0000 19628.7253 0.0000 19628.7253 19628.7253 0.0000 LINE MINIMIZER BRACKET: DX 0.000153176 5.48474e-05 DU -3.88363 0.474908 DUDX -50117.7 -378.455 17719.3 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 1530.2098 3518.5951 4683.1785 974.6326 -43.8289 -2064.1828 0.0000 11029.6490 0.0000 19628.2532 0.0000 19628.2532 19628.2532 0.0000 LINE MINIMIZER BRACKET: DX 0.000153176 5.48474e-06 DU -3.88363 0.00285947 DUDX -50117.7 -378.455 1425.13 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 1530.2273 3518.6051 4683.1389 974.6465 -43.8289 -2064.1777 0.0000 11029.6389 0.0000 19628.2502 0.0000 19628.2502 19628.2502 0.0000 LINE MINIMIZER BRACKET: DX 1.15343e-06 4.33131e-06 DU -0.000220703 0.00308018 DUDX -378.455 0.718112 1425.13 LINE MINIMIZER REDUCING GRADIENT FROM 44991.1 TO 44.9911 PRESSURE: 410 0 0 0 0 0 0 0 0 0 GPRESSURE: 410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410 1530.9600 3513.0578 4712.0177 979.6541 -43.8813 -2065.9098 0.0000 11031.3023 0.0000 19657.2007 0.0000 19657.2007 19657.2007 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000783197 DU 0 28.9506 DUDX -44991.1 -44991.1 115242 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 1528.8633 3516.4085 4681.4689 975.4965 -43.8436 -2064.9315 0.0000 11030.0945 0.0000 19623.5566 0.0000 19623.5566 19623.5566 0.0000 LINE MINIMIZER BRACKET: DX 0.000214975 0.000568222 DU -4.69358 33.6442 DUDX -44991.1 1107.98 115242 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 1528.9464 3516.6054 4681.2953 975.3935 -43.8422 -2064.8657 0.0000 11030.0489 0.0000 19623.5816 0.0000 19623.5816 19623.5816 0.0000 LINE MINIMIZER BRACKET: DX 2.14975e-05 0.000568222 DU -0.02505 33.6442 DUDX -3441.15 1107.98 115242 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 1528.8824 3516.4560 4681.4197 975.4710 -43.8433 -2064.9157 0.0000 11030.0834 0.0000 19623.5537 0.0000 19623.5537 19623.5537 0.0000 LINE MINIMIZER BRACKET: DX 1.62585e-05 5.23897e-06 DU -0.0279485 0.00289855 DUDX -3441.15 0.697542 1107.98 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 53322.1 TO 53.3221 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 1542.9813 3522.1262 4955.6314 983.5660 -43.8238 -2062.6860 0.0000 11030.1286 0.0000 19927.9238 0.0000 19927.9238 19927.9238 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100695 DU 0 304.37 DUDX -53322.1 -53322.1 616623 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 1529.1791 3516.9402 4679.7793 974.8567 -43.8413 -2065.0461 0.0000 11030.0877 0.0000 19621.9555 0.0000 19621.9555 19621.9555 0.0000 LINE MINIMIZER BRACKET: DX 0.000100695 0.000906255 DU -1.59814 305.968 DUDX -53322.1 21889.8 616623 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 1529.0675 3516.7984 4679.5425 975.0007 -43.8419 -2065.0160 0.0000 11030.0865 0.0000 19621.6378 0.0000 19621.6378 19621.6378 0.0000 LINE MINIMIZER BRACKET: DX 7.15088e-05 2.91861e-05 DU -1.91584 0.317699 DUDX -53322.1 -96.1643 21889.8 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 1529.0778 3516.8125 4679.5399 974.9851 -43.8418 -2065.0193 0.0000 11030.0866 0.0000 19621.6408 0.0000 19621.6408 19621.6408 0.0000 LINE MINIMIZER BRACKET: DX 7.15088e-05 2.91861e-06 DU -1.91584 0.00292681 DUDX -53322.1 -96.1643 2096.29 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 1529.0685 3516.7998 4679.5420 974.9992 -43.8419 -2065.0163 0.0000 11030.0865 0.0000 19621.6378 0.0000 19621.6378 19621.6378 0.0000 LINE MINIMIZER BRACKET: DX 7.15088e-05 2.91861e-07 DU -1.91584 5.8589e-06 DUDX -53322.1 -96.1643 123.017 LINE MINIMIZER REDUCING GRADIENT FROM 14053.2 TO 14.0532 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 1613.9734 3544.1174 5076.4044 1001.5485 -43.9574 -2088.6726 0.0000 11030.3182 0.0000 20133.7318 0.0000 20133.7318 20133.7318 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00412127 DU 0 512.094 DUDX -14053.2 -14053.2 256572 PRESSURE: 420 0 0 0 0 0 0 0 0 0 GPRESSURE: 420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420 1529.3952 3516.5483 4682.7239 974.8269 -43.8531 -2068.0633 0.0000 11030.1092 0.0000 19621.6870 0.0000 19621.6870 19621.6870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000412127 DU 0 0.049205 DUDX -14053.2 -14053.2 14288 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 1529.0033 3516.5926 4680.0681 974.8345 -43.8474 -2066.5466 0.0000 11030.0977 0.0000 19620.2022 0.0000 19620.2022 19620.2022 0.0000 LINE MINIMIZER BRACKET: DX 0.000204328 0.000207799 DU -1.43563 1.48483 DUDX -14053.2 0.984915 14288 LINE MINIMIZER REDUCING GRADIENT FROM 16111.1 TO 16.1111 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 1664.4119 3562.0183 4962.1449 1001.1369 -43.9101 -2080.1511 0.0000 11030.4554 0.0000 20096.1062 0.0000 20096.1062 20096.1062 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0035606 DU 0 475.904 DUDX -16111.1 -16111.1 277912 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 1529.9330 3516.4350 4680.2945 975.6184 -43.8534 -2068.5959 0.0000 11030.1328 0.0000 19619.9644 0.0000 19619.9644 19619.9644 0.0000 LINE MINIMIZER BRACKET: DX 0.00035606 0.00320454 DU -0.23782 476.142 DUDX -16111.1 14762.3 277912 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 1529.1380 3516.3808 4679.3663 975.1909 -43.8505 -2067.6350 0.0000 11030.1160 0.0000 19618.7065 0.0000 19618.7065 19618.7065 0.0000 LINE MINIMIZER BRACKET: DX 0.000185737 0.000170324 DU -1.4957 1.25788 DUDX -16111.1 3.78051 14762.3 LINE MINIMIZER REDUCING GRADIENT FROM 15771.6 TO 15.7716 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 1634.8230 3578.2962 4933.5184 998.9519 -43.9007 -2063.2240 0.0000 11030.6044 0.0000 20069.0692 0.0000 20069.0692 20069.0692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0035393 DU 0 450.363 DUDX -15771.6 -15771.6 270998 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 1529.1542 3517.0561 4677.9876 975.6192 -43.8553 -2067.9742 0.0000 11030.1642 0.0000 19618.1518 0.0000 19618.1518 19618.1518 0.0000 LINE MINIMIZER BRACKET: DX 0.00035393 0.00318537 DU -0.554709 450.917 DUDX -15771.6 12655.7 270998 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 1528.8570 3516.6041 4677.8750 975.3757 -43.8532 -2067.8453 0.0000 11030.1428 0.0000 19617.1561 0.0000 19617.1561 19617.1561 0.0000 LINE MINIMIZER BRACKET: DX 0.000196465 0.000157465 DU -1.5504 0.995694 DUDX -15771.6 -5.47515 12655.7 LINE MINIMIZER REDUCING GRADIENT FROM 10157.6 TO 10.1576 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 1558.7879 3573.2707 5006.2106 982.1803 -43.9424 -2063.7527 0.0000 11030.6793 0.0000 20043.4339 0.0000 20043.4339 20043.4339 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00410666 DU 0 426.278 DUDX -10157.6 -10157.6 223834 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 1526.8987 3518.5534 4679.5879 974.1048 -43.8618 -2068.1442 0.0000 11030.1958 0.0000 19617.3345 0.0000 19617.3345 19617.3345 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000410666 DU 0 0.178419 DUDX -10157.6 -10157.6 11159.1 PRESSURE: 430 0 0 0 0 0 0 0 0 0 GPRESSURE: 430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430 1527.7804 3517.4339 4677.9178 974.7155 -43.8573 -2068.0089 0.0000 11030.1681 0.0000 19616.1495 0.0000 19616.1495 19616.1495 0.0000 LINE MINIMIZER BRACKET: DX 0.000196911 0.000213755 DU -1.00655 1.18497 DUDX -10157.6 -35.6389 11159.1 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 1527.6788 3517.5356 4678.0080 974.6495 -43.8578 -2068.0244 0.0000 11030.1709 0.0000 19616.1606 0.0000 19616.1606 19616.1606 0.0000 LINE MINIMIZER BRACKET: DX 0.000196911 2.13755e-05 DU -1.00655 0.0110926 DUDX -10157.6 -35.6389 1074.06 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 1527.7701 3517.4439 4677.9261 974.7089 -43.8573 -2068.0105 0.0000 11030.1684 0.0000 19616.1496 0.0000 19616.1496 19616.1496 0.0000 LINE MINIMIZER BRACKET: DX 0.000196911 2.13755e-06 DU -1.00655 4.17138e-05 DUDX -10157.6 -35.6389 75.2337 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 1527.7771 3517.4371 4677.9204 974.7134 -43.8573 -2068.0094 0.0000 11030.1682 0.0000 19616.1495 0.0000 19616.1495 19616.1495 0.0000 LINE MINIMIZER BRACKET: DX 6.90617e-07 1.44694e-06 DU -2.23963e-05 6.411e-05 DUDX -35.6389 0.1803 75.2337 LINE MINIMIZER REDUCING GRADIENT FROM 11700.7 TO 11.7007 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 1573.1634 3541.6742 4898.4385 994.8102 -43.9661 -2053.6127 0.0000 11030.7711 0.0000 19941.2787 0.0000 19941.2787 19941.2787 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00337967 DU 0 325.129 DUDX -11700.7 -11700.7 209724 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 1526.6068 3516.0390 4678.9008 975.0785 -43.8680 -2067.2633 0.0000 11030.2278 0.0000 19615.7216 0.0000 19615.7216 19615.7216 0.0000 LINE MINIMIZER BRACKET: DX 0.000337967 0.0030417 DU -0.427914 325.557 DUDX -11700.7 9197.78 209724 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 1526.9642 3516.5485 4677.9230 974.8756 -43.8633 -2067.6101 0.0000 11030.2016 0.0000 19615.0396 0.0000 19615.0396 19615.0396 0.0000 LINE MINIMIZER BRACKET: DX 0.00018943 0.000148536 DU -1.10993 0.682019 DUDX -11700.7 -8.90295 9197.78 LINE MINIMIZER REDUCING GRADIENT FROM 11079.6 TO 11.0796 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 1595.9412 3555.3264 4978.1901 989.8979 -43.8281 -2070.6919 0.0000 11030.9883 0.0000 20035.8239 0.0000 20035.8239 20035.8239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00383569 DU 0 420.784 DUDX -11079.6 -11079.6 235598 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 1527.5922 3516.2547 4678.9760 974.4364 -43.8596 -2068.5953 0.0000 11030.2795 0.0000 19615.0839 0.0000 19615.0839 19615.0839 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000383569 DU 0 0.0442798 DUDX -11079.6 -11079.6 11483.7 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 1527.0994 3516.2852 4677.7238 974.6092 -43.8614 -2068.1164 0.0000 11030.2401 0.0000 19613.9799 0.0000 19613.9799 19613.9799 0.0000 LINE MINIMIZER BRACKET: DX 0.000189807 0.000193762 DU -1.05966 1.10394 DUDX -11079.6 -44.1651 11483.7 PRESSURE: 440 0 0 0 0 0 0 0 0 0 GPRESSURE: 440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440 1527.1326 3516.2714 4677.7820 974.5874 -43.8613 -2068.1661 0.0000 11030.2440 0.0000 19613.9901 0.0000 19613.9901 19613.9901 0.0000 LINE MINIMIZER BRACKET: DX 0.000189807 1.93762e-05 DU -1.05966 0.0101826 DUDX -11079.6 -44.1651 1096.58 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 1527.1026 3516.2837 4677.7290 974.6070 -43.8614 -2068.1214 0.0000 11030.2405 0.0000 19613.9800 0.0000 19613.9800 19613.9800 0.0000 LINE MINIMIZER BRACKET: DX 0.000189807 1.93762e-06 DU -1.05966 3.58901e-05 DUDX -11079.6 -44.1651 69.7897 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 1527.1005 3516.2847 4677.7256 974.6085 -43.8614 -2068.1182 0.0000 11030.2403 0.0000 19613.9799 0.0000 19613.9799 19613.9799 0.0000 LINE MINIMIZER BRACKET: DX 6.82549e-07 1.25507e-06 DU -9.5226e-06 4.54127e-05 DUDX -44.1651 -4.02621 69.7897 LINE MINIMIZER REDUCING GRADIENT FROM 13436 TO 13.436 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 1588.3726 3544.0851 4948.7141 988.7749 -43.8765 -2089.5667 0.0000 11031.0532 0.0000 19967.5567 0.0000 19967.5567 19967.5567 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00285103 DU 0 353.577 DUDX -13436 -13436 248668 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 1528.2720 3515.8551 4680.1480 974.4633 -43.8628 -2070.8960 0.0000 11030.3208 0.0000 19614.3005 0.0000 19614.3005 19614.3005 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000285103 DU 0 0.320536 DUDX -13436 -13436 15653.3 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 1527.5036 3515.9985 4678.1001 974.4973 -43.8621 -2069.4178 0.0000 11030.2774 0.0000 19613.0970 0.0000 19613.0970 19613.0970 0.0000 LINE MINIMIZER BRACKET: DX 0.000131544 0.000153559 DU -0.882879 1.20342 DUDX -13436 8.57244 15653.3 LINE MINIMIZER REDUCING GRADIENT FROM 11333 TO 11.333 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 1693.4712 3593.1980 5062.8886 1018.8863 -43.9399 -2081.1119 0.0000 11031.7433 0.0000 20275.1356 0.0000 20275.1356 20275.1356 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00540867 DU 0 662.039 DUDX -11333 -11333 250982 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 1530.9947 3515.1303 4678.2113 975.4988 -43.8698 -2071.9837 0.0000 11030.4220 0.0000 19614.4036 0.0000 19614.4036 19614.4036 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000540867 DU 0 1.30653 DUDX -11333 -11333 16143.5 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 1528.5892 3515.4106 4677.0609 974.8158 -43.8652 -2070.5132 0.0000 11030.3370 0.0000 19611.8349 0.0000 19611.8349 19611.8349 0.0000 LINE MINIMIZER BRACKET: DX 0.000222919 0.000317949 DU -1.26211 2.56864 DUDX -11333 6.34572 16143.5 LINE MINIMIZER REDUCING GRADIENT FROM 9009.53 TO 9.00953 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 1684.9156 3612.3037 5177.0491 1020.7559 -44.1355 -2054.9961 0.0000 11032.1773 0.0000 20428.0699 0.0000 20428.0699 20428.0699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0071949 DU 0 816.235 DUDX -9009.53 -9009.53 229662 PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450 1529.1408 3515.8912 4678.1500 975.3834 -43.8923 -2070.6298 0.0000 11030.5186 0.0000 19614.5618 0.0000 19614.5618 19614.5618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00071949 DU 0 2.7269 DUDX -9009.53 -9009.53 16536.3 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 1528.4021 3515.3481 4676.1079 974.9096 -43.8748 -2070.5965 0.0000 11030.4008 0.0000 19610.6972 0.0000 19610.6972 19610.6972 0.0000 LINE MINIMIZER BRACKET: DX 0.000253222 0.000466268 DU -1.13768 3.86458 DUDX -9009.53 17.4943 16536.3 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 1528.4021 3515.3430 4676.1376 974.8951 -43.8738 -2070.5903 0.0000 11030.3944 0.0000 19610.7082 0.0000 19610.7082 19610.7082 0.0000 LINE MINIMIZER BRACKET: DX 2.53222e-05 0.000466268 DU -0.0109418 3.86458 DUDX -883.503 17.4943 16536.3 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 1528.4019 3515.3474 4676.1102 974.9081 -43.8747 -2070.5959 0.0000 11030.4002 0.0000 19610.6973 0.0000 19610.6973 19610.6973 0.0000 LINE MINIMIZER BRACKET: DX 2.53222e-06 0.000466268 DU -5.87915e-05 3.86458 DUDX -72.5881 17.4943 16536.3 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 1528.4020 3515.3479 4676.1084 974.9093 -43.8747 -2070.5964 0.0000 11030.4007 0.0000 19610.6972 0.0000 19610.6972 19610.6972 0.0000 LINE MINIMIZER BRACKET: DX 1.98816e-06 5.44062e-07 DU -6.31014e-05 4.30987e-06 DUDX -72.5881 -1.86011 17.4943 LINE MINIMIZER REDUCING GRADIENT FROM 12601 TO 12.601 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 1579.1751 3564.3784 4936.9258 982.1907 -43.9917 -2066.3612 0.0000 11031.7525 0.0000 19984.0695 0.0000 19984.0695 19984.0695 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00337543 DU 0 373.372 DUDX -12601 -12601 226142 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 1527.9444 3517.0022 4675.9101 974.0762 -43.8866 -2070.8912 0.0000 11030.5348 0.0000 19610.6899 0.0000 19610.6899 19610.6899 0.0000 LINE MINIMIZER BRACKET: DX 0.000337543 0.00303789 DU -0.00735879 373.38 DUDX -12601 12671.9 226142 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 1528.0191 3516.0863 4675.2505 974.4480 -43.8807 -2070.7639 0.0000 11030.4678 0.0000 19609.6270 0.0000 19609.6270 19609.6270 0.0000 LINE MINIMIZER BRACKET: DX 0.000169061 0.000168482 DU -1.07022 1.06286 DUDX -12601 -28.8231 12671.9 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 1527.9978 3516.1698 4675.2479 974.4068 -43.8813 -2070.7784 0.0000 11030.4745 0.0000 19609.6372 0.0000 19609.6372 19609.6372 0.0000 LINE MINIMIZER BRACKET: DX 0.000169061 1.68482e-05 DU -1.07022 0.0101577 DUDX -12601 -28.8231 1233.92 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 1528.0168 3516.0945 4675.2496 974.4438 -43.8808 -2070.7654 0.0000 11030.4685 0.0000 19609.6271 0.0000 19609.6271 19609.6271 0.0000 LINE MINIMIZER BRACKET: DX 0.000169061 1.68482e-06 DU -1.07022 6.09162e-05 DUDX -12601 -28.8231 97.3742 PRESSURE: 460 0 0 0 0 0 0 0 0 0 GPRESSURE: 460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460 1528.0186 3516.0881 4675.2503 974.4471 -43.8807 -2070.7643 0.0000 11030.4680 0.0000 19609.6270 0.0000 19609.6270 19609.6270 0.0000 LINE MINIMIZER BRACKET: DX 0.000169061 3.73672e-07 DU -1.07022 2.66679e-06 DUDX -12601 -28.8231 -0.835599 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 1528.0191 3516.0863 4675.2505 974.4480 -43.8807 -2070.7639 0.0000 11030.4678 0.0000 19609.6270 0.0000 19609.6270 19609.6270 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 16108.1 TO 16.1081 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 1584.3974 3556.2950 4934.1853 991.5425 -44.0028 -2071.6784 0.0000 11032.2080 0.0000 19982.9471 0.0000 19982.9471 19982.9471 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00314108 DU 0 373.32 DUDX -16108.1 -16108.1 243025 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 1527.8864 3515.8421 4676.0455 974.1944 -43.8931 -2071.6585 0.0000 11030.6403 0.0000 19609.0572 0.0000 19609.0572 19609.0572 0.0000 LINE MINIMIZER BRACKET: DX 0.000314108 0.00282697 DU -0.569866 373.89 DUDX -16108.1 12431 243025 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 1527.7873 3515.8330 4674.9473 974.2489 -43.8877 -2071.2902 0.0000 11030.5650 0.0000 19608.2035 0.0000 19608.2035 19608.2035 0.0000 LINE MINIMIZER BRACKET: DX 0.000177056 0.000137052 DU -1.42348 0.853615 DUDX -16108.1 15.1066 12431 LINE MINIMIZER REDUCING GRADIENT FROM 18278.7 TO 18.2787 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 1586.2771 3549.2182 4908.5658 984.3274 -43.8838 -2070.8383 0.0000 11032.4857 0.0000 19946.1521 0.0000 19946.1521 19946.1521 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00284853 DU 0 337.949 DUDX -18278.7 -18278.7 249170 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 1528.7762 3515.1876 4674.7712 973.5690 -43.8876 -2072.1500 0.0000 11030.7552 0.0000 19607.0216 0.0000 19607.0216 19607.0216 0.0000 LINE MINIMIZER BRACKET: DX 0.000284853 0.00256367 DU -1.18196 339.131 DUDX -18278.7 9955.41 249170 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 1528.3047 3515.3148 4674.2049 973.7651 -43.8876 -2071.8693 0.0000 11030.6880 0.0000 19606.5206 0.0000 19606.5206 19606.5206 0.0000 LINE MINIMIZER BRACKET: DX 0.000184326 0.000100527 DU -1.68294 0.500974 DUDX -18278.7 8.11664 9955.41 LINE MINIMIZER REDUCING GRADIENT FROM 18686.6 TO 18.6866 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 1575.8561 3547.6556 4812.2428 974.2473 -43.9077 -2084.8493 0.0000 11032.6377 0.0000 19813.8825 0.0000 19813.8825 19813.8825 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00264433 DU 0 207.362 DUDX -18686.6 -18686.6 174789 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 1528.8486 3515.2224 4674.3465 972.6736 -43.8900 -2073.9323 0.0000 11030.8814 0.0000 19604.1503 0.0000 19604.1503 19604.1503 0.0000 LINE MINIMIZER BRACKET: DX 0.000264433 0.0023799 DU -2.37035 209.732 DUDX -18686.6 760.468 174789 PRESSURE: 470 0 0 0 0 0 0 0 0 0 GPRESSURE: 470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470 1528.7523 3515.1984 4674.1950 972.7714 -43.8898 -2073.7337 0.0000 11030.8621 0.0000 19604.1559 0.0000 19604.1559 19604.1559 0.0000 LINE MINIMIZER BRACKET: DX 2.64433e-05 0.0023799 DU -0.00561954 209.732 DUDX -1184.68 760.468 174789 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 1528.8099 3515.2121 4674.2836 972.7115 -43.8899 -2073.8549 0.0000 11030.8739 0.0000 19604.1463 0.0000 19604.1463 19604.1463 0.0000 LINE MINIMIZER BRACKET: DX 1.61094e-05 1.03339e-05 DU -0.009546 0.00392646 DUDX -1184.68 0.307447 760.468 LINE MINIMIZER REDUCING GRADIENT FROM 22903.3 TO 22.9033 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 1568.7021 3537.0437 4836.4798 985.1721 -43.8971 -2063.8261 0.0000 11032.8319 0.0000 19852.5064 0.0000 19852.5064 19852.5064 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00207772 DU 0 248.36 DUDX -22903.3 -22903.3 253401 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 1529.3205 3514.5265 4672.3984 972.7588 -43.8910 -2073.6829 0.0000 11031.0680 0.0000 19602.4982 0.0000 19602.4982 19602.4982 0.0000 LINE MINIMIZER BRACKET: DX 0.000207772 0.00186995 DU -1.6481 250.008 DUDX -22903.3 6972.37 253401 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 1529.1323 3514.6302 4672.4502 972.7228 -43.8907 -2073.7391 0.0000 11031.0226 0.0000 19602.3282 0.0000 19602.3282 19602.3282 0.0000 LINE MINIMIZER BRACKET: DX 0.000159174 4.85978e-05 DU -1.81812 0.170015 DUDX -22903.3 20.4897 6972.37 LINE MINIMIZER REDUCING GRADIENT FROM 22478.8 TO 22.4788 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 1554.1753 3526.7162 4789.0482 988.7570 -43.9522 -2065.4415 0.0000 11033.0217 0.0000 19782.3248 0.0000 19782.3248 19782.3248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00204143 DU 0 179.997 DUDX -22478.8 -22478.8 189455 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 1528.2336 3513.0685 4671.7242 973.3343 -43.8972 -2073.4527 0.0000 11031.2242 0.0000 19600.2347 0.0000 19600.2347 19600.2347 0.0000 LINE MINIMIZER BRACKET: DX 0.000207359 0.00183407 DU -2.09346 182.09 DUDX -22478.8 2123.94 189455 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 1528.2886 3513.1967 4671.6478 973.2622 -43.8966 -2073.4870 0.0000 11031.2040 0.0000 19600.2158 0.0000 19600.2158 19600.2158 0.0000 LINE MINIMIZER BRACKET: DX 0.000186624 2.07359e-05 DU -2.11246 0.018993 DUDX -22478.8 -292.8 2123.94 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 1528.2815 3513.1809 4671.6553 973.2708 -43.8967 -2073.4829 0.0000 11031.2065 0.0000 19600.2154 0.0000 19600.2154 19600.2154 0.0000 LINE MINIMIZER BRACKET: DX 2.51148e-06 1.82245e-05 DU -0.000350894 0.0193439 DUDX -292.8 0.410268 2123.94 LINE MINIMIZER REDUCING GRADIENT FROM 20030.7 TO 20.0307 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 1556.6055 3534.0755 4882.2689 980.7031 -43.9161 -2067.9906 0.0000 11033.2686 0.0000 19875.0149 0.0000 19875.0149 19875.0149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022107 DU 0 274.8 DUDX -20030.7 -20030.7 253270 PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480 1527.5147 3512.8949 4672.2927 972.7338 -43.8989 -2073.7200 0.0000 11031.4111 0.0000 19599.2282 0.0000 19599.2282 19599.2282 0.0000 LINE MINIMIZER BRACKET: DX 0.00022107 0.00198963 DU -0.987172 275.787 DUDX -20030.7 11047.8 253270 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 1527.6965 3512.9373 4671.4839 972.8898 -43.8981 -2073.6551 0.0000 11031.3382 0.0000 19598.7924 0.0000 19598.7924 19598.7924 0.0000 LINE MINIMIZER BRACKET: DX 0.000142352 7.87178e-05 DU -1.42301 0.435837 DUDX -20030.7 18.0884 11047.8 LINE MINIMIZER REDUCING GRADIENT FROM 20407.7 TO 20.4077 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 1572.2974 3526.8155 4762.2403 975.4620 -43.9542 -2075.9212 0.0000 11033.4375 0.0000 19750.3773 0.0000 19750.3773 19750.3773 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209588 DU 0 151.585 DUDX -20407.7 -20407.7 163262 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 1527.9540 3511.8072 4671.2178 972.2537 -43.9047 -2074.4113 0.0000 11031.5676 0.0000 19596.4844 0.0000 19596.4844 19596.4844 0.0000 LINE MINIMIZER BRACKET: DX 0.00023062 0.00186526 DU -2.30801 153.893 DUDX -20407.7 365.885 163262 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 1527.8765 3511.8908 4671.1262 972.3070 -43.9040 -2074.3413 0.0000 11031.5446 0.0000 19596.4998 0.0000 19596.4998 19596.4998 0.0000 LINE MINIMIZER BRACKET: DX 2.3062e-05 0.00186526 DU -0.0154164 153.893 DUDX -1704.47 365.885 163262 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 1527.9394 3511.8215 4671.1997 972.2630 -43.9045 -2074.3990 0.0000 11031.5636 0.0000 19596.4836 0.0000 19596.4836 19596.4836 0.0000 LINE MINIMIZER BRACKET: DX 1.89832e-05 4.07888e-06 DU -0.016163 0.000746596 DUDX -1704.47 -0.174948 365.885 LINE MINIMIZER REDUCING GRADIENT FROM 14314 TO 14.314 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 1576.3602 3534.6621 4743.9779 972.9721 -43.9764 -2089.5260 0.0000 11033.7047 0.0000 19728.1745 0.0000 19728.1745 19728.1745 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00285938 DU 0 131.691 DUDX -14314 -14314 106208 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 1529.8319 3512.3041 4669.3405 971.2728 -43.9135 -2076.5975 0.0000 11031.8158 0.0000 19594.0539 0.0000 19594.0539 19594.0539 0.0000 LINE MINIMIZER BRACKET: DX 0.000338987 0.00252039 DU -2.42971 134.121 DUDX -14314 -15.3091 106208 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 1531.9102 3513.0503 4669.7847 970.7248 -43.9201 -2078.1614 0.0000 11032.0036 0.0000 19595.3919 0.0000 19595.3919 19595.3919 0.0000 LINE MINIMIZER BRACKET: DX 0.000338987 0.000252039 DU -2.42971 1.33802 DUDX -14314 -15.3091 10635.1 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 1530.0140 3512.3638 4669.3147 971.2107 -43.9142 -2076.7566 0.0000 11031.8345 0.0000 19594.0669 0.0000 19594.0669 19594.0669 0.0000 LINE MINIMIZER BRACKET: DX 0.000338987 2.52039e-05 DU -2.42971 0.0130088 DUDX -14314 -15.3091 1049.11 PRESSURE: 490 0 0 0 0 0 0 0 0 0 GPRESSURE: 490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490 1529.8499 3512.3099 4669.3372 971.2665 -43.9136 -2076.6135 0.0000 11031.8176 0.0000 19594.0540 0.0000 19594.0540 19594.0540 0.0000 LINE MINIMIZER BRACKET: DX 0.000338987 2.52039e-06 DU -2.42971 8.97826e-05 DUDX -14314 -15.3091 91.1259 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 1529.8346 3512.3049 4669.3400 971.2718 -43.9135 -2076.5999 0.0000 11031.8160 0.0000 19594.0539 0.0000 19594.0539 19594.0539 0.0000 LINE MINIMIZER BRACKET: DX 3.78791e-07 2.1416e-06 DU -2.50586e-06 9.22884e-05 DUDX -15.3091 0.687015 91.1259 LINE MINIMIZER REDUCING GRADIENT FROM 16450.9 TO 16.4509 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 1555.7378 3526.7057 4734.5711 974.8046 -44.0306 -2087.6363 0.0000 11033.9779 0.0000 19694.1301 0.0000 19694.1301 19694.1301 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00239907 DU 0 100.076 DUDX -16450.9 -16450.9 99764.5 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 1530.4738 3512.5490 4667.8466 970.8491 -43.9307 -2078.6400 0.0000 11032.1199 0.0000 19591.2677 0.0000 19591.2677 19591.2677 0.0000 LINE MINIMIZER BRACKET: DX 0.000339264 0.00205981 DU -2.7862 102.862 DUDX -16450.9 27.3037 99764.5 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 1530.3652 3512.4979 4667.8364 970.8778 -43.9290 -2078.4431 0.0000 11032.0895 0.0000 19591.2947 0.0000 19591.2947 19591.2947 0.0000 LINE MINIMIZER BRACKET: DX 3.39264e-05 0.00205981 DU -0.0269963 102.862 DUDX -1620.78 27.3037 99764.5 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 1530.4625 3512.5436 4667.8440 970.8519 -43.9305 -2078.6204 0.0000 11032.1168 0.0000 19591.2679 0.0000 19591.2679 19591.2679 0.0000 LINE MINIMIZER BRACKET: DX 3.39264e-06 0.00205981 DU -0.00016386 102.862 DUDX -137.498 27.3037 99764.5 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 1530.4718 3512.5480 4667.8461 970.8496 -43.9307 -2078.6365 0.0000 11032.1193 0.0000 19591.2677 0.0000 19591.2677 19591.2677 0.0000 LINE MINIMIZER BRACKET: DX 2.78002e-06 6.12624e-07 DU -0.000186946 2.30856e-05 DUDX -137.498 -2.45515 27.3037 LINE MINIMIZER REDUCING GRADIENT FROM 28315.8 TO 28.3158 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 1545.3061 3520.0648 4746.6026 974.9655 -43.9927 -2075.6466 0.0000 11034.3037 0.0000 19701.6033 0.0000 19701.6033 19701.6033 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156453 DU 0 110.336 DUDX -28315.8 -28315.8 168772 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 1530.0623 3512.2980 4665.3496 970.5242 -43.9401 -2078.6856 0.0000 11032.4305 0.0000 19588.0388 0.0000 19588.0388 19588.0388 0.0000 LINE MINIMIZER BRACKET: DX 0.000224108 0.00134043 DU -3.22893 113.565 DUDX -28315.8 -382.09 168772 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 1530.2200 3512.3614 4666.0395 970.4737 -43.9457 -2078.6393 0.0000 11032.6168 0.0000 19589.1264 0.0000 19589.1264 19589.1264 0.0000 LINE MINIMIZER BRACKET: DX 0.000224108 0.000134043 DU -3.22893 1.08766 DUDX -28315.8 -382.09 16640.2 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0311187 s/step 0.36017 days/ns 92.2539 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 1530.0645 3512.2971 4665.3442 970.5143 -43.9407 -2078.6835 0.0000 11032.4491 0.0000 19588.0450 0.0000 19588.0450 19588.0450 0.0000 LINE MINIMIZER BRACKET: DX 0.000224108 1.34043e-05 DU -3.22893 0.00623554 DUDX -28315.8 -382.09 1310.75 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 1530.0626 3512.2976 4665.3469 970.5219 -43.9403 -2078.6852 0.0000 11032.4347 0.0000 19588.0382 0.0000 19588.0382 19588.0382 0.0000 LINE MINIMIZER BRACKET: DX 3.02239e-06 1.03819e-05 DU -0.000578155 0.0068137 DUDX -382.09 -0.59926 1310.75 LINE MINIMIZER REDUCING GRADIENT FROM 51382.1 TO 51.3821 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 1539.3047 3512.3702 4781.6331 972.7736 -44.0242 -2082.7186 0.0000 11034.6351 0.0000 19713.9739 0.0000 19713.9739 19713.9739 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102552 DU 0 125.936 DUDX -51382.1 -51382.1 276273 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 1528.9509 3511.2624 4665.4515 969.8332 -43.9532 -2079.7704 0.0000 11032.7574 0.0000 19584.5317 0.0000 19584.5317 19584.5317 0.0000 LINE MINIMIZER BRACKET: DX 0.000151258 0.000874263 DU -3.50654 129.442 DUDX -51382.1 4677.59 276273 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 1529.0237 3511.3501 4665.1398 969.8854 -43.9520 -2079.6695 0.0000 11032.7251 0.0000 19584.5026 0.0000 19584.5026 19584.5026 0.0000 LINE MINIMIZER BRACKET: DX 0.000136132 1.51258e-05 DU -3.53564 0.0291011 DUDX -51382.1 -832.18 4677.59 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 1529.0121 3511.3366 4665.1826 969.8773 -43.9522 -2079.6849 0.0000 11032.7300 0.0000 19584.5016 0.0000 19584.5016 19584.5016 0.0000 LINE MINIMIZER BRACKET: DX 2.28354e-06 1.28423e-05 DU -0.000925016 0.0300261 DUDX -832.18 1.13692 4677.59 LINE MINIMIZER REDUCING GRADIENT FROM 36670.1 TO 36.6701 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 1542.8638 3510.7275 4750.0443 969.0968 -43.9959 -2087.5726 0.0000 11034.9169 0.0000 19676.0809 0.0000 19676.0809 19676.0809 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140267 DU 0 91.5793 DUDX -36670.1 -36670.1 159429 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 1528.9578 3509.9757 4664.9987 968.6786 -43.9607 -2081.6592 0.0000 11033.1211 0.0000 19580.1120 0.0000 19580.1120 19580.1120 0.0000 LINE MINIMIZER BRACKET: DX 0.000252237 0.00115043 DU -4.38963 95.9689 DUDX -36670.1 1749.25 159429 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 1528.9131 3510.0877 4664.6890 968.7767 -43.9599 -2081.4726 0.0000 11033.0820 0.0000 19580.1159 0.0000 19580.1159 19580.1159 0.0000 LINE MINIMIZER BRACKET: DX 2.52237e-05 0.00115043 DU -0.00391726 95.9689 DUDX -2059.64 1749.25 159429 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 1528.9359 3510.0265 4664.8475 968.7231 -43.9604 -2081.5738 0.0000 11033.1031 0.0000 19580.1019 0.0000 19580.1019 19580.1019 0.0000 LINE MINIMIZER BRACKET: DX 1.36402e-05 1.15835e-05 DU -0.014054 0.0101367 DUDX -2059.64 1.1252 1749.25 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 53516.4 TO 53.5164 PRESSURE: 510 0 0 0 0 0 0 0 0 0 GPRESSURE: 510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 510 1539.9961 3497.9060 4868.8651 989.4566 -44.0210 -2082.6208 0.0000 11033.1153 0.0000 19802.6975 0.0000 19802.6975 19802.6975 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000909952 DU 0 222.596 DUDX -53516.4 -53516.4 485527 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 1529.2225 3508.7487 4663.5851 969.6579 -43.9663 -2081.9460 0.0000 11033.1042 0.0000 19578.4062 0.0000 19578.4062 19578.4062 0.0000 LINE MINIMIZER BRACKET: DX 9.09952e-05 0.000818957 DU -1.6957 224.291 DUDX -53516.4 15824 485527 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 1529.1407 3509.0421 4663.3646 969.4187 -43.9650 -2081.8659 0.0000 11033.1040 0.0000 19578.2392 0.0000 19578.2392 19578.2392 0.0000 LINE MINIMIZER BRACKET: DX 7.01021e-05 2.08931e-05 DU -1.86267 0.166977 DUDX -53516.4 133.412 15824 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 1529.1154 3509.1405 4663.3582 969.3417 -43.9645 -2081.8384 0.0000 11033.1039 0.0000 19578.2568 0.0000 19578.2568 19578.2568 0.0000 LINE MINIMIZER BRACKET: DX 7.01021e-06 2.08931e-05 DU -0.0176208 0.166977 DUDX -5164.17 133.412 15824 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 1529.1382 3509.0519 4663.3625 969.4109 -43.9649 -2081.8632 0.0000 11033.1040 0.0000 19578.2393 0.0000 19578.2393 19578.2393 0.0000 LINE MINIMIZER BRACKET: DX 7.01021e-07 2.08931e-05 DU -8.784e-05 0.166977 DUDX -395.617 133.412 15824 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 1529.1401 3509.0446 4663.3641 969.4167 -43.9650 -2081.8652 0.0000 11033.1040 0.0000 19578.2392 0.0000 19578.2392 19578.2392 0.0000 LINE MINIMIZER BRACKET: DX 5.20273e-07 1.80748e-07 DU -9.93608e-05 1.15208e-05 DUDX -395.617 -2.97506 133.412 LINE MINIMIZER REDUCING GRADIENT FROM 15057.7 TO 15.0577 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 1652.3711 3548.4490 5061.5208 1015.7578 -44.0424 -2097.3341 0.0000 11033.2428 0.0000 20169.9650 0.0000 20169.9650 20169.9650 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00448727 DU 0 591.726 DUDX -15057.7 -15057.7 271622 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 1530.8810 3509.0985 4662.4960 970.7984 -43.9725 -2084.1530 0.0000 11033.1173 0.0000 19578.2658 0.0000 19578.2658 19578.2658 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000448727 DU 0 0.0266437 DUDX -15057.7 -15057.7 15214.9 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 1529.7131 3508.9646 4661.7476 970.0128 -43.9687 -2083.0257 0.0000 11033.1106 0.0000 19576.5543 0.0000 19576.5543 19576.5543 0.0000 LINE MINIMIZER BRACKET: DX 0.000223482 0.000225245 DU -1.68488 1.71152 DUDX -15057.7 -9.71111 15214.9 LINE MINIMIZER REDUCING GRADIENT FROM 18819.9 TO 18.8199 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 1648.5881 3554.8363 4998.9807 992.1051 -44.0518 -2101.9845 0.0000 11033.3576 0.0000 20081.8315 0.0000 20081.8315 20081.8315 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0031967 DU 0 505.277 DUDX -18819.9 -18819.9 335164 PRESSURE: 520 0 0 0 0 0 0 0 0 0 GPRESSURE: 520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 520 1530.1185 3509.1822 4663.4534 969.9168 -43.9770 -2085.7100 0.0000 11033.1348 0.0000 19576.1186 0.0000 19576.1186 19576.1186 0.0000 LINE MINIMIZER BRACKET: DX 0.00031967 0.00287703 DU -0.435717 505.713 DUDX -18819.9 16222.5 335164 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 1529.6135 3508.9598 4661.7980 969.9002 -43.9732 -2084.4949 0.0000 11033.1236 0.0000 19574.9270 0.0000 19574.9270 19574.9270 0.0000 LINE MINIMIZER BRACKET: DX 0.000172224 0.000147446 DU -1.62726 1.19154 DUDX -18819.9 -35.8696 16222.5 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 1529.6395 3508.9726 4661.8962 969.8971 -43.9736 -2084.6181 0.0000 11033.1247 0.0000 19574.9384 0.0000 19574.9384 19574.9384 0.0000 LINE MINIMIZER BRACKET: DX 0.000172224 1.47446e-05 DU -1.62726 0.0113831 DUDX -18819.9 -35.8696 1583.32 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 1529.6159 3508.9609 4661.8072 969.8998 -43.9732 -2084.5072 0.0000 11033.1237 0.0000 19574.9271 0.0000 19574.9271 19574.9271 0.0000 LINE MINIMIZER BRACKET: DX 0.000172224 1.47446e-06 DU -1.62726 4.58313e-05 DUDX -18819.9 -35.8696 125.977 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 1529.6141 3508.9601 4661.8005 969.9001 -43.9732 -2084.4982 0.0000 11033.1237 0.0000 19574.9270 0.0000 19574.9270 19574.9270 0.0000 LINE MINIMIZER BRACKET: DX 3.94967e-07 1.0795e-06 DU -1.46359e-05 6.04673e-05 DUDX -35.8696 7.48296 125.977 LINE MINIMIZER REDUCING GRADIENT FROM 16493.3 TO 16.4933 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 1633.0964 3553.6334 4914.6340 998.7180 -44.0177 -2070.0901 0.0000 11033.4949 0.0000 20019.4689 0.0000 20019.4689 20019.4689 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0038654 DU 0 444.542 DUDX -16493.3 -16493.3 242529 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 1529.0248 3506.6999 4662.0285 970.7049 -43.9776 -2083.8436 0.0000 11033.1600 0.0000 19573.7968 0.0000 19573.7968 19573.7968 0.0000 LINE MINIMIZER BRACKET: DX 0.00038654 0.00347886 DU -1.13027 445.672 DUDX -16493.3 10588.8 242529 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 1528.9659 3507.4082 4661.2361 970.3337 -43.9759 -2084.1207 0.0000 11033.1457 0.0000 19572.9929 0.0000 19572.9929 19572.9929 0.0000 LINE MINIMIZER BRACKET: DX 0.000235092 0.000151448 DU -1.93415 0.803873 DUDX -16493.3 18.2645 10588.8 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 1528.9902 3507.5386 4661.1939 970.2825 -43.9756 -2084.1613 0.0000 11033.1435 0.0000 19573.0118 0.0000 19573.0118 19573.0118 0.0000 LINE MINIMIZER BRACKET: DX 2.35092e-05 0.000151448 DU -0.0189404 0.803873 DUDX -1627.24 18.2645 10588.8 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 1528.9679 3507.4209 4661.2309 970.3285 -43.9758 -2084.1248 0.0000 11033.1455 0.0000 19572.9930 0.0000 19572.9930 19572.9930 0.0000 LINE MINIMIZER BRACKET: DX 2.35092e-06 0.000151448 DU -0.000160104 0.803873 DUDX -146.23 18.2645 10588.8 PRESSURE: 530 0 0 0 0 0 0 0 0 0 GPRESSURE: 530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 530 1528.9661 3507.4095 4661.2355 970.3331 -43.9759 -2084.1211 0.0000 11033.1457 0.0000 19572.9929 0.0000 19572.9929 19572.9929 0.0000 LINE MINIMIZER BRACKET: DX 2.48581e-07 0.000151448 DU -9.14969e-06 0.803873 DUDX 0.871847 18.2645 10588.8 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 1528.9659 3507.4082 4661.2361 970.3337 -43.9759 -2084.1207 0.0000 11033.1457 0.0000 19572.9929 0.0000 19572.9929 19572.9929 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 12195.4 TO 12.1954 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 1553.4436 3547.6089 4948.5500 988.3999 -44.0232 -2082.2359 0.0000 11033.5758 0.0000 19945.3191 0.0000 19945.3191 19945.3191 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00377834 DU 0 372.326 DUDX -12195.4 -12195.4 201783 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 1526.6204 3507.5233 4663.7810 970.2413 -43.9805 -2084.6975 0.0000 11033.1881 0.0000 19572.6762 0.0000 19572.6762 19572.6762 0.0000 LINE MINIMIZER BRACKET: DX 0.000377834 0.00340051 DU -0.316691 372.643 DUDX -12195.4 10553 201783 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 1527.5754 3507.3625 4661.8469 970.2313 -43.9783 -2084.4520 0.0000 11033.1685 0.0000 19571.7541 0.0000 19571.7541 19571.7541 0.0000 LINE MINIMIZER BRACKET: DX 0.000202818 0.000175016 DU -1.23876 0.922073 DUDX -12195.4 -9.47156 10553 LINE MINIMIZER REDUCING GRADIENT FROM 13935.2 TO 13.9352 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 1581.8916 3550.1722 4894.9675 992.4227 -44.0218 -2071.8374 0.0000 11033.7146 0.0000 19937.3093 0.0000 19937.3093 19937.3093 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00339015 DU 0 365.555 DUDX -13935.2 -13935.2 224353 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 1526.5497 3506.8703 4662.0615 970.6475 -43.9826 -2084.0273 0.0000 11033.2224 0.0000 19571.3414 0.0000 19571.3414 19571.3414 0.0000 LINE MINIMIZER BRACKET: DX 0.000339015 0.00305113 DU -0.412708 365.968 DUDX -13935.2 11449.1 224353 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 1526.8353 3506.9621 4661.2806 970.4086 -43.9807 -2084.2417 0.0000 11033.1980 0.0000 19570.4623 0.0000 19570.4623 19570.4623 0.0000 LINE MINIMIZER BRACKET: DX 0.000185799 0.000153216 DU -1.29183 0.879118 DUDX -13935.2 14.9321 11449.1 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 1526.8899 3506.9879 4661.2623 970.3854 -43.9804 -2084.2651 0.0000 11033.1950 0.0000 19570.4749 0.0000 19570.4749 19570.4749 0.0000 LINE MINIMIZER BRACKET: DX 1.85799e-05 0.000153216 DU -0.0126399 0.879118 DUDX -1376.04 14.9321 11449.1 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 1526.8406 3506.9645 4661.2780 970.4063 -43.9807 -2084.2440 0.0000 11033.1977 0.0000 19570.4624 0.0000 19570.4624 19570.4624 0.0000 LINE MINIMIZER BRACKET: DX 1.85799e-06 0.000153216 DU -0.000115332 0.879118 DUDX -124.124 14.9321 11449.1 PRESSURE: 540 0 0 0 0 0 0 0 0 0 GPRESSURE: 540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 540 1526.8359 3506.9624 4661.2803 970.4084 -43.9807 -2084.2419 0.0000 11033.1979 0.0000 19570.4623 0.0000 19570.4623 19570.4623 0.0000 LINE MINIMIZER BRACKET: DX 1.85799e-07 0.000153216 DU -3.45476e-06 0.879118 DUDX 1.02697 14.9321 11449.1 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 1526.8353 3506.9621 4661.2806 970.4086 -43.9807 -2084.2417 0.0000 11033.1980 0.0000 19570.4623 0.0000 19570.4623 19570.4623 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 10691.4 TO 10.6914 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 1640.2364 3572.6958 4871.1112 998.2346 -44.1222 -2090.3338 0.0000 11034.0640 0.0000 19981.8860 0.0000 19981.8860 19981.8860 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00543407 DU 0 411.424 DUDX -10691.4 -10691.4 161015 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 1528.0303 3506.1841 4660.7167 971.0454 -43.9947 -2085.8696 0.0000 11033.2837 0.0000 19569.3959 0.0000 19569.3959 19569.3959 0.0000 LINE MINIMIZER BRACKET: DX 0.000543407 0.00489066 DU -1.06638 412.49 DUDX -10691.4 6758 161015 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 1527.2993 3506.2920 4660.3552 970.7418 -43.9892 -2085.2655 0.0000 11033.2504 0.0000 19568.6840 0.0000 19568.6840 19568.6840 0.0000 LINE MINIMIZER BRACKET: DX 0.000332846 0.00021056 DU -1.77827 0.711888 DUDX -10691.4 2.80735 6758 LINE MINIMIZER REDUCING GRADIENT FROM 11110.5 TO 11.1105 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 1601.2698 3585.1520 4891.9966 985.4512 -44.0651 -2093.3444 0.0000 11034.2949 0.0000 19960.7550 0.0000 19960.7550 19960.7550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00485379 DU 0 392.071 DUDX -11110.5 -11110.5 173214 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 1527.1022 3507.9223 4660.1366 970.1673 -43.9968 -2086.9752 0.0000 11033.3540 0.0000 19567.7104 0.0000 19567.7104 19567.7104 0.0000 LINE MINIMIZER BRACKET: DX 0.000485379 0.00436841 DU -0.97362 393.045 DUDX -11110.5 7113.32 173214 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 1526.9783 3507.1209 4659.6137 970.3372 -43.9938 -2086.3322 0.0000 11033.3136 0.0000 19567.0378 0.0000 19567.0378 19567.0378 0.0000 LINE MINIMIZER BRACKET: DX 0.000296072 0.000189307 DU -1.64626 0.672643 DUDX -11110.5 -4.58265 7113.32 LINE MINIMIZER REDUCING GRADIENT FROM 10722.8 TO 10.7228 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 1567.1601 3548.2293 4922.7728 993.7479 -44.0753 -2073.2675 0.0000 11034.3008 0.0000 19948.8682 0.0000 19948.8682 19948.8682 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00406684 DU 0 381.83 DUDX -10722.8 -10722.8 195087 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 1525.3615 3506.9840 4660.1184 970.8858 -44.0020 -2085.8407 0.0000 11033.4116 0.0000 19566.9185 0.0000 19566.9185 19566.9185 0.0000 LINE MINIMIZER BRACKET: DX 0.000406684 0.00366016 DU -0.119223 381.95 DUDX -10722.8 10220.1 195087 PRESSURE: 550 0 0 0 0 0 0 0 0 0 GPRESSURE: 550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 550 1525.9910 3506.9322 4659.1557 970.5700 -43.9980 -2086.1023 0.0000 11033.3639 0.0000 19565.9125 0.0000 19565.9125 19565.9125 0.0000 LINE MINIMIZER BRACKET: DX 0.000209012 0.000197672 DU -1.12525 1.00603 DUDX -10722.8 -21.9589 10220.1 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 1525.9147 3506.9273 4659.1905 970.5974 -43.9984 -2086.0780 0.0000 11033.3687 0.0000 19565.9221 0.0000 19565.9221 19565.9221 0.0000 LINE MINIMIZER BRACKET: DX 0.000209012 1.97672e-05 DU -1.12525 0.00963771 DUDX -10722.8 -21.9589 997.001 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 1525.9832 3506.9316 4659.1586 970.5727 -43.9981 -2086.0998 0.0000 11033.3644 0.0000 19565.9125 0.0000 19565.9125 19565.9125 0.0000 LINE MINIMIZER BRACKET: DX 0.000209012 1.97672e-06 DU -1.12525 3.9732e-05 DUDX -10722.8 -21.9589 79.8839 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 1525.9889 3506.9320 4659.1565 970.5707 -43.9981 -2086.1016 0.0000 11033.3640 0.0000 19565.9125 0.0000 19565.9125 19565.9125 0.0000 LINE MINIMIZER BRACKET: DX 5.16021e-07 1.4607e-06 DU -1.58255e-05 5.55575e-05 DUDX -21.9589 4.62595 79.8839 LINE MINIMIZER REDUCING GRADIENT FROM 15810.6 TO 15.8106 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 1565.2866 3543.3890 4936.1002 997.1902 -44.1388 -2076.9000 0.0000 11034.4106 0.0000 19955.3378 0.0000 19955.3378 19955.3378 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00268254 DU 0 389.425 DUDX -15810.6 -15810.6 291089 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 1524.1507 3506.2808 4660.8302 971.4721 -44.0123 -2085.9988 0.0000 11033.4679 0.0000 19566.1906 0.0000 19566.1906 19566.1906 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000268254 DU 0 0.278106 DUDX -15810.6 -15810.6 17905.2 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 1524.9667 3506.5075 4659.1662 970.9446 -44.0047 -2086.0764 0.0000 11033.4127 0.0000 19564.9165 0.0000 19564.9165 19564.9165 0.0000 LINE MINIMIZER BRACKET: DX 0.000125873 0.000142381 DU -0.995973 1.27408 DUDX -15810.6 -6.39484 17905.2 LINE MINIMIZER REDUCING GRADIENT FROM 11100.6 TO 11.1006 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 1646.7312 3629.6514 5174.1520 1010.6920 -44.0705 -2078.3262 0.0000 11035.1018 0.0000 20373.9318 0.0000 20373.9318 20373.9318 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00552483 DU 0 809.015 DUDX -11100.6 -11100.6 304693 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 1524.4779 3508.9856 4659.9033 971.0947 -44.0117 -2086.8650 0.0000 11033.5795 0.0000 19567.1643 0.0000 19567.1643 19567.1643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000552483 DU 0 2.2478 DUDX -11100.6 -11100.6 19381.8 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 1524.4615 3507.1589 4658.2027 970.9038 -44.0073 -2086.4055 0.0000 11033.4737 0.0000 19563.7878 0.0000 19563.7878 19563.7878 0.0000 LINE MINIMIZER BRACKET: DX 0.000202151 0.000350333 DU -1.12874 3.37654 DUDX -11100.6 -47.4244 19381.8 PRESSURE: 560 0 0 0 0 0 0 0 0 0 GPRESSURE: 560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 560 1524.4123 3507.3018 4658.1791 970.9079 -44.0078 -2086.4577 0.0000 11033.4843 0.0000 19563.8199 0.0000 19563.8199 19563.8199 0.0000 LINE MINIMIZER BRACKET: DX 0.000202151 3.50333e-05 DU -1.12874 0.0320853 DUDX -11100.6 -47.4244 1879.82 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 1524.4561 3507.1728 4658.1984 970.9040 -44.0074 -2086.4108 0.0000 11033.4748 0.0000 19563.7880 0.0000 19563.7880 19563.7880 0.0000 LINE MINIMIZER BRACKET: DX 0.000202151 3.50333e-06 DU -1.12874 0.000184804 DUDX -11100.6 -47.4244 145.144 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 1524.4602 3507.1622 4658.2016 970.9038 -44.0073 -2086.4067 0.0000 11033.4740 0.0000 19563.7878 0.0000 19563.7878 19563.7878 0.0000 LINE MINIMIZER BRACKET: DX 0.000202151 8.29261e-07 DU -1.12874 1.106e-05 DUDX -11100.6 -47.4244 -1.84529 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 1524.4615 3507.1589 4658.2027 970.9038 -44.0073 -2086.4055 0.0000 11033.4737 0.0000 19563.7878 0.0000 19563.7878 19563.7878 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 9911.5 TO 9.9115 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 1602.2607 3546.5640 4906.0487 1001.2274 -44.0546 -2092.2763 0.0000 11034.7763 0.0000 19954.5463 0.0000 19954.5463 19954.5463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00424008 DU 0 390.758 DUDX -9911.5 -9911.5 188107 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 1525.5029 3506.2091 4658.8498 971.8555 -44.0122 -2087.8940 0.0000 11033.6027 0.0000 19564.1138 0.0000 19564.1138 19564.1138 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000424008 DU 0 0.325993 DUDX -9911.5 -9911.5 11401.7 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 1524.7588 3506.5844 4657.7827 971.2860 -44.0096 -2087.1209 0.0000 11033.5336 0.0000 19562.8151 0.0000 19562.8151 19562.8151 0.0000 LINE MINIMIZER BRACKET: DX 0.000196743 0.000227265 DU -0.972667 1.29866 DUDX -9911.5 13.4224 11401.7 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 1524.7146 3506.6315 4657.7683 971.2432 -44.0094 -2087.0512 0.0000 11033.5276 0.0000 19562.8246 0.0000 19562.8246 19562.8246 0.0000 LINE MINIMIZER BRACKET: DX 1.96743e-05 0.000227265 DU -0.00945377 1.29866 DUDX -976.339 13.4224 11401.7 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 1524.7542 3506.5890 4657.7807 971.2817 -44.0096 -2087.1139 0.0000 11033.5329 0.0000 19562.8152 0.0000 19562.8152 19562.8152 0.0000 LINE MINIMIZER BRACKET: DX 1.96743e-06 0.000227265 DU -4.53201e-05 1.29866 DUDX -85.5262 13.4224 11401.7 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 1524.7580 3506.5853 4657.7823 971.2852 -44.0096 -2087.1196 0.0000 11033.5334 0.0000 19562.8151 0.0000 19562.8151 19562.8151 0.0000 LINE MINIMIZER BRACKET: DX 1.60526e-06 3.62168e-07 DU -6.24593e-05 1.71392e-05 DUDX -85.5262 -4.79181 13.4224 LINE MINIMIZER REDUCING GRADIENT FROM 7506.28 TO 7.50628 PRESSURE: 570 0 0 0 0 0 0 0 0 0 GPRESSURE: 570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 570 1681.1351 3559.3532 4999.1953 1000.1781 -43.9996 -2089.4042 0.0000 11035.3749 0.0000 20141.8328 0.0000 20141.8328 20141.8328 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00658944 DU 0 579.018 DUDX -7506.28 -7506.28 182686 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 1527.5305 3504.1973 4660.1419 971.2280 -44.0088 -2088.6567 0.0000 11033.7160 0.0000 19564.1482 0.0000 19564.1482 19564.1482 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000658944 DU 0 1.33316 DUDX -7506.28 -7506.28 11555.9 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 1525.5084 3505.4415 4657.8696 971.1847 -44.0093 -2087.7595 0.0000 11033.6053 0.0000 19561.8408 0.0000 19561.8408 19561.8408 0.0000 LINE MINIMIZER BRACKET: DX 0.000259523 0.000399422 DU -0.974244 2.3074 DUDX -7506.28 -1.11325 11555.9 LINE MINIMIZER REDUCING GRADIENT FROM 6129.2 TO 6.1292 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 1615.8550 3547.7231 5004.7360 991.8009 -44.0055 -2072.4538 0.0000 11035.5261 0.0000 20079.1818 0.0000 20079.1818 20079.1818 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00710819 DU 0 517.341 DUDX -6129.2 -6129.2 149079 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 1524.8637 3503.7297 4661.1803 970.9260 -44.0091 -2087.3059 0.0000 11033.7958 0.0000 19563.1807 0.0000 19563.1807 19563.1807 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000710819 DU 0 1.33988 DUDX -6129.2 -6129.2 9898.19 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 1525.0080 3504.6314 4658.2896 971.0244 -44.0092 -2087.6144 0.0000 11033.6781 0.0000 19561.0079 0.0000 19561.0079 19561.0079 0.0000 LINE MINIMIZER BRACKET: DX 0.000271815 0.000439004 DU -0.83294 2.17282 DUDX -6129.2 0.324077 9898.19 LINE MINIMIZER REDUCING GRADIENT FROM 9519.54 TO 9.51954 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 1569.2406 3527.2626 4898.9537 990.3339 -44.0245 -2058.6556 0.0000 11035.1962 0.0000 19918.3069 0.0000 19918.3069 19918.3069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034885 DU 0 357.299 DUDX -9519.54 -9519.54 199936 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 1524.6936 3503.7471 4658.0081 971.2659 -44.0108 -2085.4939 0.0000 11033.8289 0.0000 19562.0389 0.0000 19562.0389 19562.0389 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00034885 DU 0 1.03096 DUDX -9519.54 -9519.54 15361 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 1524.7641 3504.2135 4657.4295 971.0681 -44.0098 -2086.8247 0.0000 11033.7356 0.0000 19560.3764 0.0000 19560.3764 19560.3764 0.0000 LINE MINIMIZER BRACKET: DX 0.000133104 0.000215747 DU -0.631524 1.66249 DUDX -9519.54 21.6178 15361 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 1524.7816 3504.2508 4657.4735 971.0610 -44.0098 -2086.9047 0.0000 11033.7298 0.0000 19560.3824 0.0000 19560.3824 19560.3824 0.0000 LINE MINIMIZER BRACKET: DX 1.33104e-05 0.000215747 DU -0.00603418 1.66249 DUDX -930.098 21.6178 15361 PRESSURE: 580 0 0 0 0 0 0 0 0 0 GPRESSURE: 580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 580 1524.7658 3504.2172 4657.4335 971.0674 -44.0098 -2086.8327 0.0000 11033.7350 0.0000 19560.3764 0.0000 19560.3764 19560.3764 0.0000 LINE MINIMIZER BRACKET: DX 1.33104e-06 0.000215747 DU -1.48957e-05 1.66249 DUDX -73.5282 21.6178 15361 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 1524.7647 3504.2147 4657.4308 971.0679 -44.0098 -2086.8273 0.0000 11033.7354 0.0000 19560.3763 0.0000 19560.3763 19560.3763 0.0000 LINE MINIMIZER BRACKET: DX 8.92525e-07 4.38511e-07 DU -4.54777e-05 3.05821e-05 DUDX -73.5282 -9.72752 21.6178 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 1524.7646 3504.2146 4657.4307 971.0679 -44.0098 -2086.8270 0.0000 11033.7354 0.0000 19560.3764 0.0000 19560.3764 19560.3764 0.0000 LINE MINIMIZER BRACKET: DX 8.92525e-07 4.38511e-08 DU -4.54777e-05 7.81483e-06 DUDX -73.5282 -9.72752 -6.59295 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 1524.7647 3504.2147 4657.4308 971.0679 -44.0098 -2086.8273 0.0000 11033.7354 0.0000 19560.3763 0.0000 19560.3763 19560.3763 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 8097.19 TO 8.09719 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 1596.6795 3547.4008 4908.1355 994.0093 -44.2078 -2074.1058 0.0000 11035.7006 0.0000 19963.6121 0.0000 19963.6121 19963.6121 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00488679 DU 0 403.236 DUDX -8097.19 -8097.19 165557 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 1524.7420 3503.4026 4658.2663 971.4316 -44.0298 -2086.4087 0.0000 11033.9305 0.0000 19561.3345 0.0000 19561.3345 19561.3345 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000488679 DU 0 0.958109 DUDX -8097.19 -8097.19 11868.2 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 1524.5640 3503.7531 4656.9967 971.1588 -44.0179 -2086.6814 0.0000 11033.8139 0.0000 19559.5872 0.0000 19559.5872 19559.5872 0.0000 LINE MINIMIZER BRACKET: DX 0.000196709 0.000291969 DU -0.789147 1.74726 DUDX -8097.19 48.2761 11868.2 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 1524.5725 3503.7911 4656.9927 971.1463 -44.0171 -2086.6974 0.0000 11033.8060 0.0000 19559.5942 0.0000 19559.5942 19559.5942 0.0000 LINE MINIMIZER BRACKET: DX 1.96709e-05 0.000291969 DU -0.00698006 1.74726 DUDX -759.524 48.2761 11868.2 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 1524.5647 3503.7568 4656.9958 971.1575 -44.0178 -2086.6830 0.0000 11033.8131 0.0000 19559.5872 0.0000 19559.5872 19559.5872 0.0000 LINE MINIMIZER BRACKET: DX 1.77038e-05 1.96709e-06 DU -0.00699314 1.30783e-05 DUDX -759.524 -32.4374 48.2761 LINE MINIMIZER REDUCING GRADIENT FROM 8769.84 TO 8.76984 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 1598.2975 3543.2040 4921.0147 980.9365 -44.1291 -2096.2685 0.0000 11035.5984 0.0000 19938.6535 0.0000 19938.6535 19938.6535 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00384646 DU 0 379.066 DUDX -8769.84 -8769.84 198297 PRESSURE: 590 0 0 0 0 0 0 0 0 0 GPRESSURE: 590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 590 1525.9014 3504.0665 4658.3122 970.6557 -44.0292 -2088.4378 0.0000 11033.9904 0.0000 19560.4592 0.0000 19560.4592 19560.4592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000384646 DU 0 0.872049 DUDX -8769.84 -8769.84 13348.9 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 1524.9361 3503.7835 4656.8186 970.9176 -44.0223 -2087.4016 0.0000 11033.8835 0.0000 19558.9154 0.0000 19558.9154 19558.9154 0.0000 LINE MINIMIZER BRACKET: DX 0.000152817 0.000231829 DU -0.671778 1.54383 DUDX -8769.84 -14.4746 13348.9 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 1525.0108 3503.7987 4656.8721 970.8858 -44.0230 -2087.5081 0.0000 11033.8942 0.0000 19558.9305 0.0000 19558.9305 19558.9305 0.0000 LINE MINIMIZER BRACKET: DX 0.000152817 2.31829e-05 DU -0.671778 0.0151008 DUDX -8769.84 -14.4746 1317.55 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 1524.9433 3503.7849 4656.8230 970.9143 -44.0224 -2087.4123 0.0000 11033.8846 0.0000 19558.9155 0.0000 19558.9155 19558.9155 0.0000 LINE MINIMIZER BRACKET: DX 0.000152817 2.31829e-06 DU -0.671778 0.000132852 DUDX -8769.84 -14.4746 118.683 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 1524.9368 3503.7837 4656.8191 970.9172 -44.0223 -2087.4027 0.0000 11033.8836 0.0000 19558.9154 0.0000 19558.9154 19558.9154 0.0000 LINE MINIMIZER BRACKET: DX 0.000152817 2.33742e-07 DU -0.671778 1.05962e-05 DUDX -8769.84 -14.4746 -1.04937 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 1524.9361 3503.7835 4656.8186 970.9176 -44.0223 -2087.4016 0.0000 11033.8835 0.0000 19558.9154 0.0000 19558.9154 19558.9154 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7794.97 TO 7.79497 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 1613.7801 3521.6382 4826.3579 988.7134 -44.0586 -2095.6870 0.0000 11035.8165 0.0000 19846.5604 0.0000 19846.5604 19846.5604 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00442632 DU 0 287.645 DUDX -7794.97 -7794.97 135154 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 1527.6241 3501.6875 4656.9620 971.2975 -44.0262 -2088.8198 0.0000 11034.0756 0.0000 19558.8007 0.0000 19558.8007 19558.8007 0.0000 LINE MINIMIZER BRACKET: DX 0.000442632 0.00398369 DU -0.114732 287.76 DUDX -7794.97 7245.98 135154 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 1526.1555 3502.5922 4656.3957 971.0743 -44.0243 -2088.1513 0.0000 11033.9829 0.0000 19558.0249 0.0000 19558.0249 19558.0249 0.0000 LINE MINIMIZER BRACKET: DX 0.00022896 0.000213673 DU -0.8905 0.775769 DUDX -7794.97 8.11285 7245.98 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 1526.0171 3502.7010 4656.3898 971.0547 -44.0241 -2088.0778 0.0000 11033.9729 0.0000 19558.0336 0.0000 19558.0336 19558.0336 0.0000 LINE MINIMIZER BRACKET: DX 2.2896e-05 0.000213673 DU -0.00873674 0.775769 DUDX -769.988 8.11285 7245.98 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0310533 s/step 0.359413 days/ns 92.2539 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 1526.1415 3502.6030 4656.3946 971.0723 -44.0243 -2088.1439 0.0000 11033.9819 0.0000 19558.0250 0.0000 19558.0250 19558.0250 0.0000 LINE MINIMIZER BRACKET: DX 2.2896e-06 0.000213673 DU -6.80966e-05 0.775769 DUDX -69.6752 8.11285 7245.98 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 1526.1540 3502.5934 4656.3955 971.0740 -44.0243 -2088.1505 0.0000 11033.9828 0.0000 19558.0249 0.0000 19558.0249 19558.0249 0.0000 LINE MINIMIZER BRACKET: DX 2.45349e-07 0.000213673 DU -2.37803e-05 0.775769 DUDX -0.222535 8.11285 7245.98 LINE MINIMIZER REDUCING GRADIENT FROM 6223.07 TO 6.22307 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 1575.7189 3520.2954 4818.4963 981.6381 -44.0722 -2092.2605 0.0000 11035.9100 0.0000 19795.7260 0.0000 19795.7260 19795.7260 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00505249 DU 0 237.701 DUDX -6223.07 -6223.07 98583.9 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 1526.6329 3502.0179 4656.9202 970.9054 -44.0293 -2088.9818 0.0000 11034.1744 0.0000 19557.6397 0.0000 19557.6397 19557.6397 0.0000 LINE MINIMIZER BRACKET: DX 0.000505249 0.00454724 DU -0.385226 238.086 DUDX -6223.07 4689.29 98583.9 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 1526.3059 3502.2019 4656.2493 970.9437 -44.0272 -2088.6357 0.0000 11034.0920 0.0000 19557.1297 0.0000 19557.1297 19557.1297 0.0000 LINE MINIMIZER BRACKET: DX 0.000287955 0.000217294 DU -0.895194 0.509968 DUDX -6223.07 2.84785 4689.29 LINE MINIMIZER REDUCING GRADIENT FROM 9467.35 TO 9.46735 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 1570.2699 3501.3273 4744.7643 982.6041 -44.1055 -2072.9721 0.0000 11035.9993 0.0000 19717.8874 0.0000 19717.8874 19717.8874 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00319227 DU 0 160.758 DUDX -9467.35 -9467.35 107104 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 1526.6774 3500.3645 4654.8871 971.4036 -44.0354 -2087.4634 0.0000 11034.2817 0.0000 19556.1155 0.0000 19556.1155 19556.1155 0.0000 LINE MINIMIZER BRACKET: DX 0.000319227 0.00287304 DU -1.01421 161.772 DUDX -9467.35 3081.98 107104 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 1526.5035 3500.7811 4654.9926 971.2752 -44.0334 -2087.7600 0.0000 11034.2349 0.0000 19555.9940 0.0000 19555.9940 19555.9940 0.0000 LINE MINIMIZER BRACKET: DX 0.000240633 7.8594e-05 DU -1.13579 0.121576 DUDX -9467.35 9.93535 3081.98 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 1526.4610 3500.9133 4655.0548 971.2379 -44.0328 -2087.8497 0.0000 11034.2207 0.0000 19556.0051 0.0000 19556.0051 19556.0051 0.0000 LINE MINIMIZER BRACKET: DX 2.40633e-05 7.8594e-05 DU -0.0111224 0.121576 DUDX -932.994 9.93535 3081.98 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 1526.4990 3500.7942 4654.9982 971.2714 -44.0333 -2087.7690 0.0000 11034.2335 0.0000 19555.9940 0.0000 19555.9940 19555.9940 0.0000 LINE MINIMIZER BRACKET: DX 2.40633e-06 7.8594e-05 DU -8.56647e-05 0.121576 DUDX -84.3083 9.93535 3081.98 PRESSURE: 610 0 0 0 0 0 0 0 0 0 GPRESSURE: 610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 610 1526.5030 3500.7825 4654.9932 971.2748 -44.0334 -2087.7610 0.0000 11034.2348 0.0000 19555.9939 0.0000 19555.9939 19555.9939 0.0000 LINE MINIMIZER BRACKET: DX 2.14381e-06 2.6252e-07 DU -9.79887e-05 1.23241e-05 DUDX -84.3083 -0.345694 9.93535 LINE MINIMIZER REDUCING GRADIENT FROM 13435.8 TO 13.4358 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 1558.5396 3499.9621 4741.3154 973.2693 -44.1183 -2084.4903 0.0000 11036.1680 0.0000 19680.6458 0.0000 19680.6458 19680.6458 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217493 DU 0 124.652 DUDX -13435.8 -13435.8 125866 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 1526.6892 3499.4313 4655.0219 970.8598 -44.0423 -2087.7356 0.0000 11034.4271 0.0000 19554.6515 0.0000 19554.6515 19554.6515 0.0000 LINE MINIMIZER BRACKET: DX 0.000217493 0.00195744 DU -1.34248 125.994 DUDX -13435.8 1071.76 125866 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 1526.6406 3499.5538 4654.9290 970.8951 -44.0414 -2087.7411 0.0000 11034.4079 0.0000 19554.6439 0.0000 19554.6439 19554.6439 0.0000 LINE MINIMIZER BRACKET: DX 0.000195744 2.17493e-05 DU -1.35007 0.00759093 DUDX -13435.8 -373.842 1071.76 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 1526.6526 3499.5218 4654.9511 970.8858 -44.0416 -2087.7397 0.0000 11034.4129 0.0000 19554.6428 0.0000 19554.6428 19554.6428 0.0000 LINE MINIMIZER BRACKET: DX 5.62404e-06 1.61253e-05 DU -0.00103051 0.00862144 DUDX -373.842 0.0803789 1071.76 LINE MINIMIZER REDUCING GRADIENT FROM 14016.2 TO 14.0162 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 1547.8314 3498.5828 4765.4120 973.6937 -44.0798 -2090.1134 0.0000 11036.3614 0.0000 19687.6881 0.0000 19687.6881 19687.6881 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202315 DU 0 133.045 DUDX -14016.2 -14016.2 136746 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 1527.4856 3498.7791 4654.4596 970.4911 -44.0458 -2088.2538 0.0000 11034.6067 0.0000 19553.5225 0.0000 19553.5225 19553.5225 0.0000 LINE MINIMIZER BRACKET: DX 0.000202315 0.00182084 DU -1.12038 134.166 DUDX -14016.2 2950.56 136746 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 1527.3205 3498.8981 4654.3443 970.5484 -44.0451 -2088.1687 0.0000 11034.5730 0.0000 19553.4706 0.0000 19553.4706 19553.4706 0.0000 LINE MINIMIZER BRACKET: DX 0.000167153 3.51623e-05 DU -1.17219 0.051811 DUDX -14016.2 -1.64988 2950.56 LINE MINIMIZER REDUCING GRADIENT FROM 21119.5 TO 21.1195 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 1542.1502 3491.0540 4673.6622 975.4803 -44.1339 -2095.7174 0.0000 11036.5323 0.0000 19579.0277 0.0000 19579.0277 19579.0277 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132335 DU 0 25.557 DUDX -21119.5 -21119.5 59113.1 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 1529.4087 3495.5796 4653.0957 971.2952 -44.0690 -2090.5273 0.0000 11035.0826 0.0000 19549.8656 0.0000 19549.8656 19549.8656 0.0000 LINE MINIMIZER BRACKET: DX 0.000345625 0.000977726 DU -3.60502 29.162 DUDX -21119.5 210.624 59113.1 PRESSURE: 620 0 0 0 0 0 0 0 0 0 GPRESSURE: 620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 620 1529.1436 3495.8712 4653.0156 971.2032 -44.0666 -2090.3037 0.0000 11035.0316 0.0000 19549.8950 0.0000 19549.8950 19549.8950 0.0000 LINE MINIMIZER BRACKET: DX 3.45625e-05 0.000977726 DU -0.0293985 29.162 DUDX -1909.47 210.624 59113.1 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 1529.3817 3495.6084 4653.0856 971.2859 -44.0688 -2090.5050 0.0000 11035.0776 0.0000 19549.8653 0.0000 19549.8653 19549.8653 0.0000 LINE MINIMIZER BRACKET: DX 3.11062e-05 3.45625e-06 DU -0.0297256 0.000327162 DUDX -1909.47 -1.25877 210.624 LINE MINIMIZER REDUCING GRADIENT FROM 39837.6 TO 39.8376 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 1534.2635 3500.9466 4672.6530 968.9440 -44.1845 -2097.7725 0.0000 11037.0757 0.0000 19571.9258 0.0000 19571.9258 19571.9258 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00087249 DU 0 22.0605 DUDX -39837.6 -39837.6 89836.8 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 1529.2762 3496.0766 4650.7824 969.9776 -44.1050 -2093.1181 0.0000 11035.6865 0.0000 19544.5761 0.0000 19544.5761 19544.5761 0.0000 LINE MINIMIZER BRACKET: DX 0.000266867 0.000605623 DU -5.28917 27.3496 DUDX -39837.6 162.961 89836.8 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 1529.2239 3495.9839 4650.6806 970.0847 -44.1014 -2092.8722 0.0000 11035.6255 0.0000 19544.6250 0.0000 19544.6250 19544.6250 0.0000 LINE MINIMIZER BRACKET: DX 2.66867e-05 0.000605623 DU -0.0488613 27.3496 DUDX -3826.86 162.961 89836.8 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 1529.2703 3496.0669 4650.7689 969.9881 -44.1046 -2093.0937 0.0000 11035.6804 0.0000 19544.5762 0.0000 19544.5762 19544.5762 0.0000 LINE MINIMIZER BRACKET: DX 2.66867e-06 0.000605623 DU -8.13139e-05 27.3496 DUDX -235.904 162.961 89836.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 41580.3 TO 41.5803 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 1530.7911 3483.6560 4783.3228 985.5929 -44.1191 -2074.4028 0.0000 11035.7232 0.0000 19700.5642 0.0000 19700.5642 19700.5642 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000944674 DU 0 155.988 DUDX -41580.3 -41580.3 336600 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 1528.6045 3494.6439 4648.8703 970.8065 -44.1061 -2091.6028 0.0000 11035.6845 0.0000 19542.9009 0.0000 19542.9009 19542.9009 0.0000 LINE MINIMIZER BRACKET: DX 9.50147e-05 0.000849659 DU -1.67535 157.663 DUDX -41580.3 5976.97 336600 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 1528.6786 3494.8225 4648.8887 970.6924 -44.1059 -2091.7958 0.0000 11035.6840 0.0000 19542.8644 0.0000 19542.8644 19542.8644 0.0000 LINE MINIMIZER BRACKET: DX 8.29878e-05 1.20269e-05 DU -1.71177 0.036416 DUDX -41580.3 71.1168 5976.97 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 1528.7315 3494.9460 4648.9383 970.6154 -44.1057 -2091.9283 0.0000 11035.6836 0.0000 19542.8808 0.0000 19542.8808 19542.8808 0.0000 LINE MINIMIZER BRACKET: DX 8.29878e-06 1.20269e-05 DU -0.0163948 0.036416 DUDX -4023.93 71.1168 5976.97 PRESSURE: 630 0 0 0 0 0 0 0 0 0 GPRESSURE: 630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 630 1528.6839 3494.8349 4648.8923 970.6846 -44.1059 -2091.8091 0.0000 11035.6839 0.0000 19542.8645 0.0000 19542.8645 19542.8645 0.0000 LINE MINIMIZER BRACKET: DX 8.29878e-07 1.20269e-05 DU -9.61508e-05 0.036416 DUDX -337.66 71.1168 5976.97 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 1528.6796 3494.8249 4648.8893 970.6909 -44.1059 -2091.7984 0.0000 11035.6839 0.0000 19542.8644 0.0000 19542.8644 19542.8644 0.0000 LINE MINIMIZER BRACKET: DX 6.72056e-07 1.57821e-07 DU -0.000106943 1.07925e-05 DUDX -337.66 -6.60949 71.1168 LINE MINIMIZER REDUCING GRADIENT FROM 13009.9 TO 13.0099 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 1650.2885 3552.6804 5016.7107 1008.3883 -44.2135 -2050.5883 0.0000 11036.0953 0.0000 20169.3615 0.0000 20169.3615 20169.3615 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0052184 DU 0 626.497 DUDX -13009.9 -13009.9 258811 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 1525.1215 3494.9258 4649.3463 971.3431 -44.1163 -2089.5675 0.0000 11035.7243 0.0000 19542.7773 0.0000 19542.7773 19542.7773 0.0000 LINE MINIMIZER BRACKET: DX 0.00052184 0.00469656 DU -0.0871426 626.584 DUDX -13009.9 12733.7 258811 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 1526.4405 3494.7174 4648.1726 970.9363 -44.1111 -2090.7188 0.0000 11035.7044 0.0000 19541.1413 0.0000 19541.1413 19541.1413 0.0000 LINE MINIMIZER BRACKET: DX 0.000264298 0.000257543 DU -1.72313 1.63599 DUDX -13009.9 -14.8438 12733.7 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 1526.2703 3494.7244 4648.2065 970.9695 -44.1116 -2090.6081 0.0000 11035.7063 0.0000 19541.1573 0.0000 19541.1573 19541.1573 0.0000 LINE MINIMIZER BRACKET: DX 0.000264298 2.57543e-05 DU -1.72313 0.0159657 DUDX -13009.9 -14.8438 1256.16 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 1526.4231 3494.7180 4648.1752 970.9395 -44.1112 -2090.7077 0.0000 11035.7045 0.0000 19541.1414 0.0000 19541.1414 19541.1414 0.0000 LINE MINIMIZER BRACKET: DX 0.000264298 2.57543e-06 DU -1.72313 0.000107188 DUDX -13009.9 -14.8438 112.219 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 1526.4382 3494.7175 4648.1729 970.9367 -44.1111 -2090.7173 0.0000 11035.7044 0.0000 19541.1413 0.0000 19541.1413 19541.1413 0.0000 LINE MINIMIZER BRACKET: DX 3.38531e-07 2.2369e-06 DU -5.47932e-06 0.000112667 DUDX -14.8438 1.85765 112.219 LINE MINIMIZER REDUCING GRADIENT FROM 11596.1 TO 11.5961 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 1574.1661 3524.0225 4836.5914 983.0975 -44.2308 -2093.1655 0.0000 11036.1060 0.0000 19816.5873 0.0000 19816.5873 19816.5873 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313952 DU 0 275.446 DUDX -11596.1 -11596.1 193189 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 1525.8310 3495.4357 4648.1748 970.8118 -44.1230 -2091.4933 0.0000 11035.7442 0.0000 19540.3811 0.0000 19540.3811 19540.3811 0.0000 LINE MINIMIZER BRACKET: DX 0.000313952 0.00282557 DU -0.760206 276.206 DUDX -11596.1 6852.87 193189 PRESSURE: 640 0 0 0 0 0 0 0 0 0 GPRESSURE: 640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 640 1525.9159 3495.1116 4647.7426 970.8262 -44.1186 -2091.2208 0.0000 11035.7295 0.0000 19539.9863 0.0000 19539.9863 19539.9863 0.0000 LINE MINIMIZER BRACKET: DX 0.000197961 0.000115991 DU -1.15495 0.394749 DUDX -11596.1 -32.7546 6852.87 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 1525.9000 3495.1409 4647.7628 970.8231 -44.1191 -2091.2488 0.0000 11035.7309 0.0000 19539.9899 0.0000 19539.9899 19539.9899 0.0000 LINE MINIMIZER BRACKET: DX 0.000197961 1.15991e-05 DU -1.15495 0.00358213 DUDX -11596.1 -32.7546 652.154 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 1525.9142 3495.1145 4647.7444 970.8259 -44.1187 -2091.2236 0.0000 11035.7296 0.0000 19539.9863 0.0000 19539.9863 19539.9863 0.0000 LINE MINIMIZER BRACKET: DX 1.15991e-06 1.04392e-05 DU -7.3347e-06 0.00358947 DUDX -32.7546 35.6995 652.154 LINE MINIMIZER REDUCING GRADIENT FROM 14091.3 TO 14.0913 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 1586.8634 3530.0724 4919.9558 983.8042 -44.1684 -2101.5979 0.0000 11036.2637 0.0000 19911.1932 0.0000 19911.1932 19911.1932 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00259715 DU 0 371.207 DUDX -14091.3 -14091.3 299670 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 1527.2006 3496.1122 4647.3857 970.5559 -44.1236 -2092.7953 0.0000 11035.7827 0.0000 19540.1183 0.0000 19540.1183 19540.1183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000259715 DU 0 0.131952 DUDX -14091.3 -14091.3 15449.2 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 1526.4003 3495.5246 4646.8751 970.6555 -44.1211 -2091.9971 0.0000 11035.7552 0.0000 19539.0925 0.0000 19539.0925 19539.0925 0.0000 LINE MINIMIZER BRACKET: DX 0.000125338 0.000134376 DU -0.893828 1.02578 DUDX -14091.3 -91.2354 15449.2 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 1526.4674 3495.5764 4646.8579 970.6416 -44.1213 -2092.0783 0.0000 11035.7579 0.0000 19539.1016 0.0000 19539.1016 19539.1016 0.0000 LINE MINIMIZER BRACKET: DX 0.000125338 1.34376e-05 DU -0.893828 0.00905661 DUDX -14091.3 -91.2354 1438.13 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 1526.4069 3495.5297 4646.8727 970.6541 -44.1211 -2092.0052 0.0000 11035.7555 0.0000 19539.0925 0.0000 19539.0925 19539.0925 0.0000 LINE MINIMIZER BRACKET: DX 1.34376e-06 1.20939e-05 DU -1.04906e-05 0.0090671 DUDX -91.2354 61.4536 1438.13 LINE MINIMIZER REDUCING GRADIENT FROM 10893 TO 10.893 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 1633.6143 3564.4624 4940.1954 999.3374 -44.2059 -2120.8094 0.0000 11036.7631 0.0000 20009.3574 0.0000 20009.3574 20009.3574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00479275 DU 0 470.265 DUDX -10893 -10893 206309 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 1528.1961 3495.2001 4649.4659 970.7600 -44.1293 -2096.1992 0.0000 11035.8553 0.0000 19539.1489 0.0000 19539.1489 19539.1489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000479275 DU 0 0.0564192 DUDX -10893 -10893 11118.1 PRESSURE: 650 0 0 0 0 0 0 0 0 0 GPRESSURE: 650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 650 1527.0422 3495.1667 4647.4003 970.6306 -44.1252 -2094.1177 0.0000 11035.8048 0.0000 19537.8018 0.0000 19537.8018 19537.8018 0.0000 LINE MINIMIZER BRACKET: DX 0.000237075 0.000242199 DU -1.29068 1.3471 DUDX -10893 2.53102 11118.1 LINE MINIMIZER REDUCING GRADIENT FROM 7631.44 TO 7.63144 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 1596.5548 3569.7710 4872.8793 988.1807 -44.2030 -2079.4517 0.0000 11036.8831 0.0000 19940.6144 0.0000 19940.6144 19940.6144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00566416 DU 0 402.813 DUDX -7631.44 -7631.44 149503 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 1525.2693 3496.5624 4647.8781 970.1682 -44.1329 -2093.7251 0.0000 11035.9118 0.0000 19537.9318 0.0000 19537.9318 19537.9318 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000566416 DU 0 0.129987 DUDX -7631.44 -7631.44 8098.83 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 1525.9375 3495.6767 4647.0224 970.3445 -44.1289 -2093.9569 0.0000 11035.8568 0.0000 19536.7521 0.0000 19536.7521 19536.7521 0.0000 LINE MINIMIZER BRACKET: DX 0.00027494 0.000291476 DU -1.04967 1.17966 DUDX -7631.44 -2.22488 8098.83 LINE MINIMIZER REDUCING GRADIENT FROM 6696.96 TO 6.69696 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 1600.1915 3558.3749 5091.6549 1013.1837 -44.3547 -2046.9418 0.0000 11037.1585 0.0000 20209.2669 0.0000 20209.2669 20209.2669 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00648379 DU 0 672.515 DUDX -6696.96 -6696.96 202512 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 1522.8970 3495.5281 4649.0512 971.5114 -44.1514 -2090.5250 0.0000 11035.9857 0.0000 19540.2970 0.0000 19540.2970 19540.2970 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000648379 DU 0 3.54485 DUDX -6696.96 -6696.96 17504.1 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 1524.8673 3495.4969 4646.4851 970.5923 -44.1351 -2093.0399 0.0000 11035.8922 0.0000 19536.1589 0.0000 19536.1589 19536.1589 0.0000 LINE MINIMIZER BRACKET: DX 0.000178481 0.000469897 DU -0.593233 4.13808 DUDX -6696.96 40.3866 17504.1 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 1524.9663 3495.5102 4646.5010 970.5650 -44.1345 -2093.1326 0.0000 11035.8887 0.0000 19536.1642 0.0000 19536.1642 19536.1642 0.0000 LINE MINIMIZER BRACKET: DX 1.78481e-05 0.000469897 DU -0.00526417 4.13808 DUDX -630.863 40.3866 17504.1 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 1524.8771 3495.4982 4646.4863 970.5896 -44.1350 -2093.0492 0.0000 11035.8919 0.0000 19536.1589 0.0000 19536.1589 19536.1589 0.0000 LINE MINIMIZER BRACKET: DX 1.60633e-05 1.78481e-06 DU -0.00527153 7.36345e-06 DUDX -630.863 -26.7132 40.3866 LINE MINIMIZER REDUCING GRADIENT FROM 7597.83 TO 7.59783 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 1564.2976 3545.4137 4949.0425 988.5482 -44.2556 -2077.0086 0.0000 11036.9896 0.0000 19963.0274 0.0000 19963.0274 19963.0274 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0041786 DU 0 426.869 DUDX -7597.83 -7597.83 206401 PRESSURE: 660 0 0 0 0 0 0 0 0 0 GPRESSURE: 660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 660 1523.2770 3497.0438 4647.2158 970.3426 -44.1471 -2092.1558 0.0000 11036.0010 0.0000 19537.5772 0.0000 19537.5772 19537.5772 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00041786 DU 0 1.41833 DUDX -7597.83 -7597.83 14482.1 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 1524.1845 3495.9456 4645.9917 970.4530 -44.1392 -2092.7581 0.0000 11035.9295 0.0000 19535.6071 0.0000 19535.6071 19535.6071 0.0000 LINE MINIMIZER BRACKET: DX 0.000144414 0.000273446 DU -0.551847 1.97018 DUDX -7597.83 -32.4299 14482.1 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 1524.0700 3496.0406 4645.9862 970.4332 -44.1400 -2092.7009 0.0000 11035.9367 0.0000 19535.6259 0.0000 19535.6259 19535.6259 0.0000 LINE MINIMIZER BRACKET: DX 0.000144414 2.73446e-05 DU -0.551847 0.0188102 DUDX -7597.83 -32.4299 1408.14 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 1524.1728 3495.9549 4645.9899 970.4509 -44.1393 -2092.7524 0.0000 11035.9303 0.0000 19535.6072 0.0000 19535.6072 19535.6072 0.0000 LINE MINIMIZER BRACKET: DX 0.000144414 2.73446e-06 DU -0.551847 0.000107855 DUDX -7597.83 -32.4299 111.513 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 1524.1819 3495.9477 4645.9913 970.4525 -44.1392 -2092.7568 0.0000 11035.9297 0.0000 19535.6070 0.0000 19535.6070 19535.6070 0.0000 LINE MINIMIZER BRACKET: DX 6.16911e-07 2.11755e-06 DU -1.08333e-05 0.000118688 DUDX -32.4299 0.0423121 111.513 LINE MINIMIZER REDUCING GRADIENT FROM 6096.49 TO 6.09649 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 1635.2246 3571.2157 5062.9077 991.9903 -44.2809 -2111.6381 0.0000 11037.5882 0.0000 20143.0075 0.0000 20143.0075 20143.0075 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00672787 DU 0 607.4 DUDX -6096.49 -6096.49 190942 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 1525.4290 3497.1394 4649.2378 969.7342 -44.1534 -2095.9345 0.0000 11036.0943 0.0000 19537.5467 0.0000 19537.5467 19537.5467 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000672787 DU 0 1.93963 DUDX -6096.49 -6096.49 11950.7 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 1524.3602 3496.1919 4646.2386 970.1425 -44.1440 -2093.8683 0.0000 11035.9856 0.0000 19534.9064 0.0000 19534.9064 19534.9064 0.0000 LINE MINIMIZER BRACKET: DX 0.00022839 0.000444397 DU -0.700687 2.64032 DUDX -6096.49 -29.3677 11950.7 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 1524.4241 3496.2586 4646.3879 970.0900 -44.1450 -2094.0806 0.0000 11035.9964 0.0000 19534.9314 0.0000 19534.9314 19534.9314 0.0000 LINE MINIMIZER BRACKET: DX 0.00022839 4.44397e-05 DU -0.700687 0.0250658 DUDX -6096.49 -29.3677 1158.23 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 1524.3661 3496.1983 4646.2520 970.1371 -44.1441 -2093.8896 0.0000 11035.9866 0.0000 19534.9065 0.0000 19534.9065 19534.9065 0.0000 LINE MINIMIZER BRACKET: DX 0.00022839 4.44397e-06 DU -0.700687 0.000131616 DUDX -6096.49 -29.3677 89.2884 PRESSURE: 670 0 0 0 0 0 0 0 0 0 GPRESSURE: 670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 670 1524.3616 3496.1935 4646.2419 970.1411 -44.1441 -2093.8736 0.0000 11035.9858 0.0000 19534.9063 0.0000 19534.9063 19534.9063 0.0000 LINE MINIMIZER BRACKET: DX 1.1063e-06 3.33767e-06 DU -1.68408e-05 0.000148456 DUDX -29.3677 0.168963 89.2884 LINE MINIMIZER REDUCING GRADIENT FROM 8546.94 TO 8.54694 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 1620.9874 3546.2036 4953.3337 988.4762 -44.2125 -2101.8225 0.0000 11037.6017 0.0000 20000.5676 0.0000 20000.5676 20000.5676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00430888 DU 0 465.661 DUDX -8546.94 -8546.94 228593 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 1527.2778 3496.3188 4646.2251 970.0843 -44.1510 -2095.7764 0.0000 11036.1464 0.0000 19536.1250 0.0000 19536.1250 19536.1250 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000430888 DU 0 1.21868 DUDX -8546.94 -8546.94 14246.9 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 1525.2820 3496.1123 4645.4639 970.0722 -44.1467 -2094.6168 0.0000 11036.0461 0.0000 19534.2130 0.0000 19534.2130 19534.2130 0.0000 LINE MINIMIZER BRACKET: DX 0.000161877 0.000269011 DU -0.693358 1.91204 DUDX -8546.94 -13.9462 14246.9 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 1525.4554 3496.1138 4645.4243 970.0663 -44.1471 -2094.7371 0.0000 11036.0562 0.0000 19534.2317 0.0000 19534.2317 19534.2317 0.0000 LINE MINIMIZER BRACKET: DX 0.000161877 2.69011e-05 DU -0.693358 0.0187307 DUDX -8546.94 -13.9462 1407.47 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 1525.2991 3496.1123 4645.4588 970.0715 -44.1467 -2094.6289 0.0000 11036.0471 0.0000 19534.2131 0.0000 19534.2131 19534.2131 0.0000 LINE MINIMIZER BRACKET: DX 0.000161877 2.69011e-06 DU -0.693358 0.000157735 DUDX -8546.94 -13.9462 128.15 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 1525.2837 3496.1123 4645.4633 970.0721 -44.1467 -2094.6181 0.0000 11036.0462 0.0000 19534.2130 0.0000 19534.2130 19534.2130 0.0000 LINE MINIMIZER BRACKET: DX 2.69011e-07 2.4211e-06 DU -5.93719e-06 0.000163672 DUDX -13.9462 0.263016 128.15 LINE MINIMIZER REDUCING GRADIENT FROM 6961.53 TO 6.96153 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 1599.4945 3570.2453 4966.7592 992.6398 -44.3159 -2108.6823 0.0000 11038.1015 0.0000 20014.2422 0.0000 20014.2422 20014.2422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00592456 DU 0 480.029 DUDX -6961.53 -6961.53 169196 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 1525.9295 3497.7107 4646.8528 969.7064 -44.1637 -2097.0476 0.0000 11036.2503 0.0000 19535.2383 0.0000 19535.2383 19535.2383 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000592456 DU 0 1.02529 DUDX -6961.53 -6961.53 10442.4 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 1525.3622 3496.5969 4645.2149 969.8560 -44.1535 -2095.6185 0.0000 11036.1279 0.0000 19533.3860 0.0000 19533.3860 19533.3860 0.0000 LINE MINIMIZER BRACKET: DX 0.00023725 0.000355206 DU -0.826951 1.85224 DUDX -6961.53 -6.3885 10442.4 LINE MINIMIZER REDUCING GRADIENT FROM 8046.23 TO 8.04623 PRESSURE: 680 0 0 0 0 0 0 0 0 0 GPRESSURE: 680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 680 1585.6517 3577.2709 4958.1941 990.0383 -44.2297 -2077.3930 0.0000 11038.4523 0.0000 20027.9846 0.0000 20027.9846 20027.9846 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00527044 DU 0 494.599 DUDX -8046.23 -8046.23 186998 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 1524.1985 3498.9473 4645.0207 969.6032 -44.1615 -2095.2256 0.0000 11036.3586 0.0000 19534.7412 0.0000 19534.7412 19534.7412 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000527044 DU 0 1.35522 DUDX -8046.23 -8046.23 13217.7 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 1524.7340 3497.3388 4644.2581 969.6982 -44.1565 -2095.5067 0.0000 11036.2153 0.0000 19532.5811 0.0000 19532.5811 19532.5811 0.0000 LINE MINIMIZER BRACKET: DX 0.000199703 0.000327342 DU -0.804927 2.16014 DUDX -8046.23 -9.94848 13217.7 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 1524.6528 3497.4777 4644.2038 969.6796 -44.1570 -2095.4841 0.0000 11036.2296 0.0000 19532.6024 0.0000 19532.6024 19532.6024 0.0000 LINE MINIMIZER BRACKET: DX 0.000199703 3.27342e-05 DU -0.804927 0.0212841 DUDX -8046.23 -9.94848 1310.02 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 1524.7256 3497.3524 4644.2514 969.6963 -44.1566 -2095.5045 0.0000 11036.2167 0.0000 19532.5813 0.0000 19532.5813 19532.5813 0.0000 LINE MINIMIZER BRACKET: DX 0.000199703 3.27342e-06 DU -0.804927 0.00018723 DUDX -8046.23 -9.94848 122.016 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 1524.7331 3497.3401 4644.2574 969.6980 -44.1565 -2095.5065 0.0000 11036.2154 0.0000 19532.5811 0.0000 19532.5811 19532.5811 0.0000 LINE MINIMIZER BRACKET: DX 0.000199703 3.27342e-07 DU -0.804927 2.78247e-06 DUDX -8046.23 -9.94848 3.24769 LINE MINIMIZER REDUCING GRADIENT FROM 9797.17 TO 9.79717 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 1577.5367 3543.6562 4862.7143 992.6150 -44.2235 -2075.1307 0.0000 11038.4833 0.0000 19895.6513 0.0000 19895.6513 19895.6513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00393571 DU 0 363.07 DUDX -9797.17 -9797.17 180479 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 1523.1366 3496.9722 4645.2478 970.3507 -44.1636 -2094.5780 0.0000 11036.4409 0.0000 19533.4066 0.0000 19533.4066 19533.4066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000393571 DU 0 0.825512 DUDX -9797.17 -9797.17 13757.8 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 1523.8914 3497.0571 4643.9363 969.9166 -44.1594 -2095.1537 0.0000 11036.3082 0.0000 19531.7964 0.0000 19531.7964 19531.7964 0.0000 LINE MINIMIZER BRACKET: DX 0.000162085 0.000231486 DU -0.784724 1.61024 DUDX -9797.17 74.0164 13757.8 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 1523.9639 3497.0771 4643.9216 969.8915 -44.1591 -2095.1909 0.0000 11036.2989 0.0000 19531.8031 0.0000 19531.8031 19531.8031 0.0000 LINE MINIMIZER BRACKET: DX 1.62085e-05 0.000231486 DU -0.00670592 1.61024 DUDX -902.258 74.0164 13757.8 PRESSURE: 690 0 0 0 0 0 0 0 0 0 GPRESSURE: 690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 690 1523.8985 3497.0590 4643.9343 969.9140 -44.1594 -2095.1574 0.0000 11036.3073 0.0000 19531.7964 0.0000 19531.7964 19531.7964 0.0000 LINE MINIMIZER BRACKET: DX 1.45876e-05 1.62085e-06 DU -0.00673367 2.77569e-05 DUDX -902.258 -23.5031 74.0164 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 1523.8964 3497.0585 4643.9349 969.9147 -44.1594 -2095.1564 0.0000 11036.3076 0.0000 19531.7964 0.0000 19531.7964 19531.7964 0.0000 LINE MINIMIZER BRACKET: DX 4.68825e-07 1.15202e-06 DU -4.41554e-06 3.21725e-05 DUDX -23.5031 4.70661 74.0164 LINE MINIMIZER REDUCING GRADIENT FROM 9384.57 TO 9.38457 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 1578.6623 3530.8469 4929.0264 989.8462 -44.1614 -2080.4048 0.0000 11038.4770 0.0000 19942.2926 0.0000 19942.2926 19942.2926 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0036921 DU 0 410.496 DUDX -9384.57 -9384.57 217131 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 1523.9232 3496.6142 4645.3570 969.8979 -44.1597 -2094.8483 0.0000 11036.5231 0.0000 19533.3073 0.0000 19533.3073 19533.3073 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00036921 DU 0 1.51097 DUDX -9384.57 -9384.57 17435.2 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 1523.7695 3496.8100 4643.6193 969.8526 -44.1595 -2095.0774 0.0000 11036.3826 0.0000 19531.1970 0.0000 19531.1970 19531.1970 0.0000 LINE MINIMIZER BRACKET: DX 0.000128548 0.000240662 DU -0.599346 2.11031 DUDX -9384.57 44.3724 17435.2 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 1523.7757 3496.8303 4643.6115 969.8561 -44.1595 -2095.0866 0.0000 11036.3751 0.0000 19531.2025 0.0000 19531.2025 19531.2025 0.0000 LINE MINIMIZER BRACKET: DX 1.28548e-05 0.000240662 DU -0.00549179 2.11031 DUDX -894.234 44.3724 17435.2 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 1523.7701 3496.8120 4643.6181 969.8529 -44.1595 -2095.0783 0.0000 11036.3818 0.0000 19531.1970 0.0000 19531.1970 19531.1970 0.0000 LINE MINIMIZER BRACKET: DX 1.28548e-06 0.000240662 DU -1.81774e-05 2.11031 DUDX -49.4449 44.3724 17435.2 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 1523.7697 3496.8107 4643.6188 969.8527 -44.1595 -2095.0777 0.0000 11036.3823 0.0000 19531.1970 0.0000 19531.1970 19531.1970 0.0000 LINE MINIMIZER BRACKET: DX 7.98068e-07 4.87411e-07 DU -2.4392e-05 6.21457e-06 DUDX -49.4449 8.80111 44.3724 LINE MINIMIZER REDUCING GRADIENT FROM 6141.04 TO 6.14104 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 1626.3000 3538.9928 4899.3949 984.7708 -44.2350 -2103.2869 0.0000 11038.9923 0.0000 19940.9288 0.0000 19940.9288 19940.9288 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00629402 DU 0 409.732 DUDX -6141.04 -6141.04 135681 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 1526.2709 3495.7221 4645.1938 969.1738 -44.1675 -2096.9782 0.0000 11036.6416 0.0000 19531.8565 0.0000 19531.8565 19531.8565 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000629402 DU 0 0.659551 DUDX -6141.04 -6141.04 8224.64 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0309086 s/step 0.357738 days/ns 92.2539 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 1524.6280 3496.2017 4643.6278 969.5033 -44.1630 -2095.9185 0.0000 11036.4930 0.0000 19530.3724 0.0000 19530.3724 19530.3724 0.0000 LINE MINIMIZER BRACKET: DX 0.000268828 0.000360573 DU -0.82462 1.48417 DUDX -6141.04 3.78851 8224.64 LINE MINIMIZER REDUCING GRADIENT FROM 5989.56 TO 5.98956 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 1603.8777 3545.6611 4804.9960 973.8184 -44.1959 -2098.1972 0.0000 11039.0208 0.0000 19824.9809 0.0000 19824.9809 19824.9809 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00586838 DU 0 294.609 DUDX -5989.56 -5989.56 105934 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 1526.2530 3496.8628 4643.0740 968.4306 -44.1667 -2097.0288 0.0000 11036.7444 0.0000 19530.1693 0.0000 19530.1693 19530.1693 0.0000 LINE MINIMIZER BRACKET: DX 0.000586838 0.00528155 DU -0.203064 294.812 DUDX -5989.56 5297.69 105934 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 1525.3172 3496.4340 4642.8671 968.8921 -44.1650 -2096.5321 0.0000 11036.6264 0.0000 19529.4398 0.0000 19529.4398 19529.4398 0.0000 LINE MINIMIZER BRACKET: DX 0.000311409 0.000275429 DU -0.932619 0.729555 DUDX -5989.56 -0.0393553 5297.69 LINE MINIMIZER REDUCING GRADIENT FROM 7761.34 TO 7.76134 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 1555.5391 3512.9713 4813.1179 975.9614 -44.2637 -2094.3321 0.0000 11038.6840 0.0000 19757.6779 0.0000 19757.6779 19757.6779 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00351623 DU 0 228.238 DUDX -7761.34 -7761.34 132464 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 1525.1620 3495.8339 4644.1343 968.4712 -44.1751 -2096.8803 0.0000 11036.8312 0.0000 19529.3773 0.0000 19529.3773 19529.3773 0.0000 LINE MINIMIZER BRACKET: DX 0.000351623 0.0031646 DU -0.0625028 228.301 DUDX -7761.34 7394.6 132464 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 1525.1501 3496.0645 4643.0477 968.6449 -44.1702 -2096.7263 0.0000 11036.7312 0.0000 19528.7419 0.0000 19528.7419 19528.7419 0.0000 LINE MINIMIZER BRACKET: DX 0.000179938 0.000171684 DU -0.69784 0.635337 DUDX -7761.34 3.05099 7394.6 LINE MINIMIZER REDUCING GRADIENT FROM 11003 TO 11.003 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 1567.2521 3518.5811 4805.9012 977.7703 -44.2379 -2082.6241 0.0000 11039.1759 0.0000 19781.8186 0.0000 19781.8186 19781.8186 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00285314 DU 0 253.077 DUDX -11003 -11003 185977 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 1525.3005 3495.1520 4642.7386 968.3023 -44.1772 -2095.8405 0.0000 11036.9744 0.0000 19528.4503 0.0000 19528.4503 19528.4503 0.0000 LINE MINIMIZER BRACKET: DX 0.000285314 0.00256783 DU -0.291663 253.368 DUDX -11003 9006.53 185977 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 1525.1214 3495.4745 4642.4186 968.4218 -44.1740 -2096.2526 0.0000 11036.8652 0.0000 19527.8748 0.0000 19527.8748 19527.8748 0.0000 LINE MINIMIZER BRACKET: DX 0.000157198 0.000128116 DU -0.867097 0.575434 DUDX -11003 -13.9817 9006.53 PRESSURE: 710 0 0 0 0 0 0 0 0 0 GPRESSURE: 710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 710 1525.1311 3495.4359 4642.4168 968.4073 -44.1743 -2096.2124 0.0000 11036.8761 0.0000 19527.8804 0.0000 19527.8804 19527.8804 0.0000 LINE MINIMIZER BRACKET: DX 0.000157198 1.28116e-05 DU -0.867097 0.00557873 DUDX -11003 -13.9817 885.538 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 1525.1223 3495.4706 4642.4180 968.4203 -44.1741 -2096.2486 0.0000 11036.8663 0.0000 19527.8748 0.0000 19527.8748 19527.8748 0.0000 LINE MINIMIZER BRACKET: DX 0.000157198 1.28116e-06 DU -0.867097 2.6471e-05 DUDX -11003 -13.9817 75.9444 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 1525.1216 3495.4737 4642.4184 968.4215 -44.1740 -2096.2518 0.0000 11036.8654 0.0000 19527.8748 0.0000 19527.8748 19527.8748 0.0000 LINE MINIMIZER BRACKET: DX 2.58531e-07 1.02263e-06 DU -1.09424e-05 3.74134e-05 DUDX -13.9817 4.16438 75.9444 LINE MINIMIZER REDUCING GRADIENT FROM 7679.24 TO 7.67924 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 1571.7915 3512.2361 4780.8961 978.4505 -44.2348 -2096.5587 0.0000 11039.2870 0.0000 19741.8678 0.0000 19741.8678 19741.8678 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00384707 DU 0 213.993 DUDX -7679.24 -7679.24 115094 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 1526.1078 3494.3911 4642.6379 968.3413 -44.1804 -2096.9096 0.0000 11037.1063 0.0000 19527.4945 0.0000 19527.4945 19527.4945 0.0000 LINE MINIMIZER BRACKET: DX 0.000384707 0.00346237 DU -0.380361 214.373 DUDX -7679.24 5662.89 115094 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 1525.5890 3494.7777 4642.1385 968.3445 -44.1777 -2096.6465 0.0000 11037.0037 0.0000 19527.0292 0.0000 19527.0292 19527.0292 0.0000 LINE MINIMIZER BRACKET: DX 0.000220945 0.000163762 DU -0.845608 0.465247 DUDX -7679.24 12.0301 5662.89 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 1525.5302 3494.8383 4642.1170 968.3484 -44.1773 -2096.6091 0.0000 11036.9899 0.0000 19527.0374 0.0000 19527.0374 19527.0374 0.0000 LINE MINIMIZER BRACKET: DX 2.20945e-05 0.000163762 DU -0.00818016 0.465247 DUDX -753.647 12.0301 5662.89 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 1525.5830 3494.7837 4642.1359 968.3448 -44.1777 -2096.6428 0.0000 11037.0024 0.0000 19527.0293 0.0000 19527.0293 19527.0293 0.0000 LINE MINIMIZER BRACKET: DX 2.20945e-06 0.000163762 DU -5.08961e-05 0.465247 DUDX -64.5029 12.0301 5662.89 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 1525.5879 3494.7787 4642.1381 968.3445 -44.1777 -2096.6459 0.0000 11037.0035 0.0000 19527.0292 0.0000 19527.0292 19527.0292 0.0000 LINE MINIMIZER BRACKET: DX 1.83045e-06 3.79002e-07 DU -6.50857e-05 1.41895e-05 DUDX -64.5029 -1.09757 12.0301 LINE MINIMIZER REDUCING GRADIENT FROM 9786.92 TO 9.78692 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 1574.1221 3521.8887 4786.7457 972.0321 -44.2227 -2114.5991 0.0000 11039.2947 0.0000 19735.2615 0.0000 19735.2615 19735.2615 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00277461 DU 0 208.232 DUDX -9786.92 -9786.92 156007 PRESSURE: 720 0 0 0 0 0 0 0 0 0 GPRESSURE: 720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 720 1527.2162 3495.2760 4642.3346 967.7934 -44.1825 -2098.9977 0.0000 11037.2314 0.0000 19526.6715 0.0000 19526.6715 19526.6715 0.0000 LINE MINIMIZER BRACKET: DX 0.000277461 0.00249715 DU -0.357729 208.59 DUDX -9786.92 7243.32 156007 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 1526.4376 3495.0048 4641.8624 968.0019 -44.1805 -2098.0150 0.0000 11037.1347 0.0000 19526.2459 0.0000 19526.2459 19526.2459 0.0000 LINE MINIMIZER BRACKET: DX 0.000159693 0.000117768 DU -0.783243 0.425514 DUDX -9786.92 -10.8122 7243.32 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 1526.5096 3495.0280 4641.8838 967.9794 -44.1807 -2098.1143 0.0000 11037.1443 0.0000 19526.2500 0.0000 19526.2500 19526.2500 0.0000 LINE MINIMIZER BRACKET: DX 0.000159693 1.17768e-05 DU -0.783243 0.0040971 DUDX -9786.92 -10.8122 712.947 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 1526.4447 3495.0071 4641.8643 967.9997 -44.1805 -2098.0249 0.0000 11037.1356 0.0000 19526.2460 0.0000 19526.2460 19526.2460 0.0000 LINE MINIMIZER BRACKET: DX 0.000159693 1.17768e-06 DU -0.783243 2.63289e-05 DUDX -9786.92 -10.8122 61.5469 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 1526.4387 3495.0052 4641.8627 968.0016 -44.1805 -2098.0166 0.0000 11037.1348 0.0000 19526.2459 0.0000 19526.2459 19526.2459 0.0000 LINE MINIMIZER BRACKET: DX 1.91947e-07 9.85733e-07 DU -6.98991e-06 3.33188e-05 DUDX -10.8122 0.981177 61.5469 LINE MINIMIZER REDUCING GRADIENT FROM 7990.06 TO 7.99006 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 1578.3930 3509.7406 4705.2704 977.8934 -44.2709 -2109.7422 0.0000 11039.4326 0.0000 19656.7169 0.0000 19656.7169 19656.7169 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00336903 DU 0 130.471 DUDX -7990.06 -7990.06 84635.1 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 1528.4093 3494.4608 4640.4758 968.2168 -44.1899 -2099.5809 0.0000 11037.3635 0.0000 19525.1553 0.0000 19525.1553 19525.1553 0.0000 LINE MINIMIZER BRACKET: DX 0.000336903 0.00303213 DU -1.09064 131.562 DUDX -7990.06 1505.45 84635.1 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 1528.0489 3494.5174 4640.5774 968.1710 -44.1884 -2099.3385 0.0000 11037.3272 0.0000 19525.1150 0.0000 19525.1150 19525.1150 0.0000 LINE MINIMIZER BRACKET: DX 0.000283433 5.34708e-05 DU -1.13099 0.0403484 DUDX -7990.06 2.40073 1505.45 LINE MINIMIZER REDUCING GRADIENT FROM 7614.42 TO 7.61442 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 1559.6956 3514.0078 4748.6643 970.4149 -44.2548 -2093.2229 0.0000 11039.5511 0.0000 19694.8561 0.0000 19694.8561 19694.8561 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00333082 DU 0 169.741 DUDX -7614.42 -7614.42 107653 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 1527.9516 3494.9677 4639.7140 967.6406 -44.1954 -2099.0827 0.0000 11037.5485 0.0000 19524.5442 0.0000 19524.5442 19524.5442 0.0000 LINE MINIMIZER BRACKET: DX 0.000333082 0.00299774 DU -0.570703 170.312 DUDX -7614.42 4208.14 107653 PRESSURE: 730 0 0 0 0 0 0 0 0 0 GPRESSURE: 730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 730 1527.9037 3494.7695 4639.7181 967.8101 -44.1929 -2099.1826 0.0000 11037.4698 0.0000 19524.2958 0.0000 19524.2958 19524.2958 0.0000 LINE MINIMIZER BRACKET: DX 0.00021473 0.000118352 DU -0.81917 0.248467 DUDX -7614.42 -6.59974 4208.14 LINE MINIMIZER REDUCING GRADIENT FROM 11271.3 TO 11.2713 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 1547.6644 3503.0480 4744.3403 973.0192 -44.2984 -2088.2510 0.0000 11039.6383 0.0000 19675.1608 0.0000 19675.1608 19675.1608 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216463 DU 0 150.865 DUDX -11271.3 -11271.3 147250 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 1526.7433 3494.4215 4639.9200 967.5811 -44.2037 -2098.4810 0.0000 11037.6857 0.0000 19523.6669 0.0000 19523.6669 19523.6669 0.0000 LINE MINIMIZER BRACKET: DX 0.000216463 0.00194817 DU -0.628922 151.494 DUDX -11271.3 5440.81 147250 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 1527.0451 3494.5064 4639.5895 967.6376 -44.2002 -2098.7190 0.0000 11037.6153 0.0000 19523.4746 0.0000 19523.4746 19523.4746 0.0000 LINE MINIMIZER BRACKET: DX 0.000145908 7.05546e-05 DU -0.821191 0.192269 DUDX -11271.3 6.73126 5440.81 LINE MINIMIZER REDUCING GRADIENT FROM 8622.6 TO 8.6226 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 1536.6220 3498.5543 4712.7699 968.7447 -44.2621 -2086.0533 0.0000 11039.7072 0.0000 19626.0825 0.0000 19626.0825 19626.0825 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002685 DU 0 102.608 DUDX -8622.6 -8622.6 83787.9 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 1526.2787 3494.1799 4638.9691 967.1851 -44.2067 -2097.7890 0.0000 11037.8235 0.0000 19522.4406 0.0000 19522.4406 19522.4406 0.0000 LINE MINIMIZER BRACKET: DX 0.0002685 0.0024165 DU -1.03401 103.642 DUDX -8622.6 915.475 83787.9 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 1526.3382 3494.2053 4638.9493 967.2246 -44.2060 -2097.8853 0.0000 11037.8027 0.0000 19522.4288 0.0000 19522.4288 19522.4288 0.0000 LINE MINIMIZER BRACKET: DX 0.00024165 2.685e-05 DU -1.04579 0.0117779 DUDX -8622.6 -36.8978 915.475 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 1526.3321 3494.2027 4638.9505 967.2206 -44.2061 -2097.8757 0.0000 11037.8048 0.0000 19522.4288 0.0000 19522.4288 19522.4288 0.0000 LINE MINIMIZER BRACKET: DX 0.00024165 2.685e-06 DU -1.04579 3.72486e-05 DUDX -8622.6 -36.8978 58.3553 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 1526.3360 3494.2043 4638.9497 967.2232 -44.2060 -2097.8818 0.0000 11037.8035 0.0000 19522.4288 0.0000 19522.4288 19522.4288 0.0000 LINE MINIMIZER BRACKET: DX 9.75666e-07 1.70933e-06 DU -1.58872e-05 5.31358e-05 DUDX -36.8978 -2.28462 58.3553 LINE MINIMIZER REDUCING GRADIENT FROM 14496.3 TO 14.4963 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 1534.8456 3498.1659 4689.0174 963.4726 -44.2859 -2103.8678 0.0000 11039.8675 0.0000 19577.2154 0.0000 19577.2154 19577.2154 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017311 DU 0 54.7866 DUDX -14496.3 -14496.3 77584.6 PRESSURE: 740 0 0 0 0 0 0 0 0 0 GPRESSURE: 740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 740 1526.3391 3494.1843 4638.9365 966.0956 -44.2190 -2099.0176 0.0000 11038.1264 0.0000 19520.4453 0.0000 19520.4453 19520.4453 0.0000 LINE MINIMIZER BRACKET: DX 0.000271911 0.00145919 DU -1.98346 56.7701 DUDX -14496.3 -58.196 77584.6 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 1526.5435 3494.2727 4640.1417 965.5723 -44.2259 -2099.5971 0.0000 11038.2998 0.0000 19521.0069 0.0000 19521.0069 19521.0069 0.0000 LINE MINIMIZER BRACKET: DX 0.000271911 0.000145919 DU -1.98346 0.561622 DUDX -14496.3 -58.196 7762.52 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 1526.3532 3494.1900 4639.0187 966.0407 -44.2197 -2099.0765 0.0000 11038.1437 0.0000 19520.4502 0.0000 19520.4502 19520.4502 0.0000 LINE MINIMIZER BRACKET: DX 0.000271911 1.45919e-05 DU -1.98346 0.00485382 DUDX -14496.3 -58.196 722.007 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 1526.3405 3494.1848 4638.9443 966.0901 -44.2191 -2099.0235 0.0000 11038.1281 0.0000 19520.4453 0.0000 19520.4453 19520.4453 0.0000 LINE MINIMIZER BRACKET: DX 1.45919e-06 1.31327e-05 DU -2.56499e-05 0.00487947 DUDX -58.196 19.8035 722.007 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 1526.3401 3494.1847 4638.9422 966.0916 -44.2191 -2099.0219 0.0000 11038.1276 0.0000 19520.4453 0.0000 19520.4453 19520.4453 0.0000 LINE MINIMIZER BRACKET: DX 3.86514e-07 1.31327e-05 DU -6.63117e-06 0.00487947 DUDX -0.857652 19.8035 722.007 LINE MINIMIZER REDUCING GRADIENT FROM 25845.4 TO 25.8454 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 1539.6558 3493.5111 4649.4079 968.8605 -44.3101 -2110.2404 0.0000 11040.1691 0.0000 19537.0540 0.0000 19537.0540 19537.0540 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112844 DU 0 16.6087 DUDX -25845.4 -25845.4 55263.6 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 1529.2398 3493.2087 4635.1943 966.4833 -44.2488 -2102.8748 0.0000 11038.7760 0.0000 19515.7784 0.0000 19515.7784 19515.7784 0.0000 LINE MINIMIZER BRACKET: DX 0.000359495 0.000768942 DU -4.66688 21.2756 DUDX -25845.4 -64.6652 55263.6 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 1530.0205 3493.0922 4635.2530 966.6266 -44.2551 -2103.6652 0.0000 11038.9149 0.0000 19515.9869 0.0000 19515.9869 19515.9869 0.0000 LINE MINIMIZER BRACKET: DX 0.000359495 7.68942e-05 DU -4.66688 0.208465 DUDX -25845.4 -64.6652 5488.82 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 1529.3153 3493.1956 4635.1865 966.4966 -44.2494 -2102.9544 0.0000 11038.7899 0.0000 19515.7801 0.0000 19515.7801 19515.7801 0.0000 LINE MINIMIZER BRACKET: DX 0.000359495 7.68942e-06 DU -4.66688 0.00165279 DUDX -25845.4 -64.6652 490.123 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 1529.2485 3493.2072 4635.1932 966.4848 -44.2489 -2102.8840 0.0000 11038.7776 0.0000 19515.7784 0.0000 19515.7784 19515.7784 0.0000 LINE MINIMIZER BRACKET: DX 8.89166e-07 6.80025e-06 DU -3.9749e-05 0.00169254 DUDX -64.6652 -0.518843 490.123 LINE MINIMIZER REDUCING GRADIENT FROM 58704.5 TO 58.7045 PRESSURE: 750 0 0 0 0 0 0 0 0 0 GPRESSURE: 750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 750 1535.5596 3491.3186 4715.6511 972.4780 -44.3517 -2112.2254 0.0000 11040.8277 0.0000 19599.2579 0.0000 19599.2579 19599.2579 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000740972 DU 0 83.4795 DUDX -58704.5 -58704.5 256797 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 1529.4173 3492.5921 4633.7070 966.7180 -44.2669 -2104.7872 0.0000 11039.1274 0.0000 19512.5078 0.0000 19512.5078 19512.5078 0.0000 LINE MINIMIZER BRACKET: DX 0.000126916 0.000614056 DU -3.27058 86.7501 DUDX -58704.5 6609.01 256797 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 1529.3832 3492.6500 4633.5252 966.6780 -44.2651 -2104.5987 0.0000 11039.0917 0.0000 19512.4643 0.0000 19512.4643 19512.4643 0.0000 LINE MINIMIZER BRACKET: DX 0.000113963 1.29529e-05 DU -3.31408 0.0435054 DUDX -58704.5 105.298 6609.01 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 1529.3564 3492.7018 4633.4268 966.6459 -44.2635 -2104.4318 0.0000 11039.0602 0.0000 19512.4958 0.0000 19512.4958 19512.4958 0.0000 LINE MINIMIZER BRACKET: DX 1.13963e-05 1.29529e-05 DU -0.0315497 0.0435054 DUDX -5650.69 105.298 6609.01 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 1529.3804 3492.6551 4633.5127 966.6747 -44.2649 -2104.5821 0.0000 11039.0885 0.0000 19512.4645 0.0000 19512.4645 19512.4645 0.0000 LINE MINIMIZER BRACKET: DX 1.13963e-06 1.29529e-05 DU -0.000196636 0.0435054 DUDX -468.894 105.298 6609.01 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 1529.3827 3492.6510 4633.5228 966.6774 -44.2651 -2104.5956 0.0000 11039.0911 0.0000 19512.4643 0.0000 19512.4643 19512.4643 0.0000 LINE MINIMIZER BRACKET: DX 9.2368e-07 2.15953e-07 DU -0.000220455 2.38189e-05 DUDX -468.894 -3.48332 105.298 LINE MINIMIZER REDUCING GRADIENT FROM 37870.9 TO 37.8709 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 1529.2959 3499.9909 4700.1004 968.1766 -44.3096 -2103.2755 0.0000 11041.1425 0.0000 19591.1213 0.0000 19591.1213 19591.1213 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112083 DU 0 78.657 DUDX -37870.9 -37870.9 173234 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 1527.7149 3493.2969 4631.1376 966.1166 -44.2734 -2104.6618 0.0000 11039.4493 0.0000 19508.7801 0.0000 19508.7801 19508.7801 0.0000 LINE MINIMIZER BRACKET: DX 0.000196424 0.000924402 DU -3.68417 82.3412 DUDX -37870.9 482.959 173234 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 1527.8501 3493.2202 4631.1015 966.1567 -44.2725 -2104.6608 0.0000 11039.4134 0.0000 19508.8086 0.0000 19508.8086 19508.8086 0.0000 LINE MINIMIZER BRACKET: DX 1.96424e-05 0.000924402 DU -0.0285009 82.3412 DUDX -3383.86 482.959 173234 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 1527.7314 3493.2872 4631.1297 966.1214 -44.2733 -2104.6617 0.0000 11039.4448 0.0000 19508.7795 0.0000 19508.7795 19508.7795 0.0000 LINE MINIMIZER BRACKET: DX 1.71898e-05 2.45261e-06 DU -0.0290744 0.000573477 DUDX -3383.86 -0.179005 482.959 LINE MINIMIZER REDUCING GRADIENT FROM 34330.2 TO 34.3302 PRESSURE: 760 0 0 0 0 0 0 0 0 0 GPRESSURE: 760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 760 1528.3857 3482.5973 4708.1989 977.5465 -44.3823 -2102.2580 0.0000 11041.4809 0.0000 19591.5690 0.0000 19591.5690 19591.5690 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120166 DU 0 82.7895 DUDX -34330.2 -34330.2 163989 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 1526.0749 3490.7784 4630.5552 967.1744 -44.2918 -2104.5037 0.0000 11039.7821 0.0000 19505.5696 0.0000 19505.5696 19505.5696 0.0000 LINE MINIMIZER BRACKET: DX 0.000199818 0.00100184 DU -3.20989 85.9993 DUDX -34330.2 2022.93 163989 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 1526.2087 3491.0164 4630.3518 967.0535 -44.2899 -2104.5239 0.0000 11039.7484 0.0000 19505.5650 0.0000 19505.5650 19505.5650 0.0000 LINE MINIMIZER BRACKET: DX 0.000179837 1.99818e-05 DU -3.21452 0.00463537 DUDX -34330.2 -1562.13 2022.93 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 1526.1496 3490.9125 4630.4333 967.1057 -44.2907 -2104.5152 0.0000 11039.7631 0.0000 19505.5582 0.0000 19505.5582 19505.5582 0.0000 LINE MINIMIZER BRACKET: DX 8.69909e-06 1.12828e-05 DU -0.00679716 0.0114325 DUDX -1562.13 0.116243 2022.93 LINE MINIMIZER REDUCING GRADIENT FROM 27778.1 TO 27.7781 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 1534.2256 3489.3911 4716.6631 969.3651 -44.3503 -2106.4150 0.0000 11041.7897 0.0000 19600.6692 0.0000 19600.6692 19600.6692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143375 DU 0 95.111 DUDX -27778.1 -27778.1 155105 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 1525.9503 3490.0650 4629.2107 966.7137 -44.2999 -2105.0446 0.0000 11040.0611 0.0000 19502.6562 0.0000 19502.6562 19502.6562 0.0000 LINE MINIMIZER BRACKET: DX 0.000211585 0.00122216 DU -2.902 98.013 DUDX -27778.1 457.106 155105 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 1525.9484 3490.1401 4629.1100 966.7415 -44.2990 -2104.9955 0.0000 11040.0313 0.0000 19502.6767 0.0000 19502.6767 19502.6767 0.0000 LINE MINIMIZER BRACKET: DX 2.11585e-05 0.00122216 DU -0.0205178 98.013 DUDX -2394.72 457.106 155105 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 1525.9497 3490.0768 4629.1912 966.7179 -44.2998 -2105.0368 0.0000 11040.0563 0.0000 19502.6554 0.0000 19502.6554 19502.6554 0.0000 LINE MINIMIZER BRACKET: DX 1.77692e-05 3.38922e-06 DU -0.0212818 0.000763974 DUDX -2394.72 -0.0736576 457.106 LINE MINIMIZER REDUCING GRADIENT FROM 39635.5 TO 39.6355 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 1534.8735 3487.5473 4687.8482 969.0779 -44.3918 -2114.9368 0.0000 11042.0741 0.0000 19562.0924 0.0000 19562.0924 19562.0924 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000981339 DU 0 59.4369 DUDX -39635.5 -39635.5 151511 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 1526.0813 3488.7065 4628.9921 966.4990 -44.3185 -2107.3383 0.0000 11040.4541 0.0000 19499.0762 0.0000 19499.0762 19499.0762 0.0000 LINE MINIMIZER BRACKET: DX 0.000194086 0.000787253 DU -3.57921 63.0161 DUDX -39635.5 2476.94 151511 PRESSURE: 770 0 0 0 0 0 0 0 0 0 GPRESSURE: 770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 770 1526.0317 3488.8245 4628.7250 966.5052 -44.3166 -2107.1159 0.0000 11040.4143 0.0000 19499.0682 0.0000 19499.0682 19499.0682 0.0000 LINE MINIMIZER BRACKET: DX 0.000174677 1.94086e-05 DU -3.58721 0.00799665 DUDX -39635.5 -1656.5 2476.94 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 1526.0506 3488.7768 4628.8244 966.5023 -44.3173 -2107.2052 0.0000 11040.4302 0.0000 19499.0618 0.0000 19499.0618 19499.0618 0.0000 LINE MINIMIZER BRACKET: DX 7.77135e-06 1.16372e-05 DU -0.00641295 0.0144096 DUDX -1656.5 0.834986 2476.94 LINE MINIMIZER REDUCING GRADIENT FROM 38056.9 TO 38.0569 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 1537.1215 3488.9836 4691.0264 972.2423 -44.3825 -2109.6561 0.0000 11042.4251 0.0000 19577.7603 0.0000 19577.7603 19577.7603 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000997713 DU 0 78.6985 DUDX -38056.9 -38056.9 189837 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 1526.5133 3488.0847 4626.2492 966.6615 -44.3284 -2107.8802 0.0000 11040.7537 0.0000 19496.0538 0.0000 19496.0538 19496.0538 0.0000 LINE MINIMIZER BRACKET: DX 0.000162353 0.000835359 DU -3.00807 81.7065 DUDX -38056.9 985.758 189837 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 1526.4436 3488.1413 4626.2762 966.6317 -44.3273 -2107.8175 0.0000 11040.7213 0.0000 19496.0694 0.0000 19496.0694 19496.0694 0.0000 LINE MINIMIZER BRACKET: DX 1.62353e-05 0.000835359 DU -0.0156544 81.7065 DUDX -2912.52 985.758 189837 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 1526.4952 3488.0987 4626.2512 966.6537 -44.3281 -2107.8645 0.0000 11040.7455 0.0000 19496.0517 0.0000 19496.0517 19496.0517 0.0000 LINE MINIMIZER BRACKET: DX 1.21317e-05 4.10367e-06 DU -0.0176696 0.00201521 DUDX -2912.52 0.638041 985.758 LINE MINIMIZER REDUCING GRADIENT FROM 23178.2 TO 23.1782 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 1529.4799 3484.2993 4695.6013 969.3042 -44.4224 -2104.8836 0.0000 11042.7145 0.0000 19572.0932 0.0000 19572.0932 19572.0932 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015748 DU 0 76.0414 DUDX -23178.2 -23178.2 117546 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 1525.5246 3486.7413 4625.4736 966.3432 -44.3437 -2107.6557 0.0000 11041.0637 0.0000 19493.1470 0.0000 19493.1470 19493.1470 0.0000 LINE MINIMIZER BRACKET: DX 0.000255379 0.00131942 DU -2.90478 78.9462 DUDX -23178.2 408.116 117546 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 1525.5965 3486.8641 4625.3363 966.3614 -44.3422 -2107.6814 0.0000 11041.0318 0.0000 19493.1666 0.0000 19493.1666 19493.1666 0.0000 LINE MINIMIZER BRACKET: DX 2.55379e-05 0.00131942 DU -0.0196024 78.9462 DUDX -1944.23 408.116 117546 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 1525.5367 3486.7624 4625.4464 966.3462 -44.3435 -2107.6603 0.0000 11041.0581 0.0000 19493.1461 0.0000 19493.1461 19493.1461 0.0000 LINE MINIMIZER BRACKET: DX 2.11054e-05 4.43243e-06 DU -0.0205063 0.000903848 DUDX -1944.23 -0.0421769 408.116 LINE MINIMIZER REDUCING GRADIENT FROM 29053.9 TO 29.0539 PRESSURE: 780 0 0 0 0 0 0 0 0 0 GPRESSURE: 780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 780 1529.9255 3488.3959 4715.2436 966.3294 -44.4142 -2105.6930 0.0000 11042.9998 0.0000 19592.7870 0.0000 19592.7870 19592.7870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121874 DU 0 99.641 DUDX -29053.9 -29053.9 185723 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 1524.8348 3486.4480 4624.5536 965.6892 -44.3531 -2107.6562 0.0000 11041.3117 0.0000 19490.8281 0.0000 19490.8281 19490.8281 0.0000 LINE MINIMIZER BRACKET: DX 0.000159772 0.00105897 DU -2.31793 101.959 DUDX -29053.9 208.049 185723 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 1524.8878 3486.4723 4624.4683 965.7459 -44.3521 -2107.6600 0.0000 11041.2864 0.0000 19490.8485 0.0000 19490.8485 19490.8485 0.0000 LINE MINIMIZER BRACKET: DX 1.59772e-05 0.00105897 DU -0.0204169 101.959 DUDX -2762.3 208.049 185723 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 1524.8399 3486.4504 4624.5433 965.6948 -44.3530 -2107.6566 0.0000 11041.3092 0.0000 19490.8280 0.0000 19490.8280 19490.8280 0.0000 LINE MINIMIZER BRACKET: DX 1.43795e-05 1.59772e-06 DU -0.0205159 9.90225e-05 DUDX -2762.3 -89.3866 208.049 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 1524.8384 3486.4497 4624.5463 965.6932 -44.3530 -2107.6565 0.0000 11041.3099 0.0000 19490.8280 0.0000 19490.8280 19490.8280 0.0000 LINE MINIMIZER BRACKET: DX 4.71761e-07 1.12596e-06 DU -1.5317e-05 0.000114339 DUDX -89.3866 -1.57182 208.049 LINE MINIMIZER REDUCING GRADIENT FROM 28149.6 TO 28.1496 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 1531.4749 3479.9774 4693.9603 970.6904 -44.4568 -2110.4977 0.0000 11043.2205 0.0000 19564.3690 0.0000 19564.3690 19564.3690 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122123 DU 0 73.541 DUDX -28149.6 -28149.6 143228 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 1524.5256 3484.6972 4624.2867 965.8078 -44.3699 -2108.3475 0.0000 11041.6132 0.0000 19488.2130 0.0000 19488.2130 19488.2130 0.0000 LINE MINIMIZER BRACKET: DX 0.00019451 0.00102672 DU -2.61498 76.156 DUDX -28149.6 1170.13 143228 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 1524.5338 3484.8602 4624.1079 965.7845 -44.3682 -2108.2825 0.0000 11041.5828 0.0000 19488.2185 0.0000 19488.2185 19488.2185 0.0000 LINE MINIMIZER BRACKET: DX 1.9451e-05 0.00102672 DU -0.00549643 76.156 DUDX -1736.14 1170.13 143228 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 1524.5283 3484.7625 4624.2093 965.7981 -44.3692 -2108.3215 0.0000 11041.6009 0.0000 19488.2084 0.0000 19488.2084 19488.2084 0.0000 LINE MINIMIZER BRACKET: DX 1.16173e-05 7.83371e-06 DU -0.0100837 0.00458724 DUDX -1736.14 0.404505 1170.13 LINE MINIMIZER REDUCING GRADIENT FROM 25145 TO 25.145 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 1536.9629 3486.8247 4685.5176 967.4250 -44.4188 -2112.6529 0.0000 11043.4949 0.0000 19563.1534 0.0000 19563.1534 19563.1534 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132413 DU 0 74.945 DUDX -25145 -25145 135814 PRESSURE: 790 0 0 0 0 0 0 0 0 0 GPRESSURE: 790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 790 1525.2665 3484.4835 4622.2058 965.3978 -44.3772 -2109.2139 0.0000 11041.8912 0.0000 19485.6537 0.0000 19485.6537 19485.6537 0.0000 LINE MINIMIZER BRACKET: DX 0.000203654 0.00112047 DU -2.55472 77.4997 DUDX -25145 120.979 135814 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 1525.1736 3484.5016 4622.2173 965.4271 -44.3764 -2109.1284 0.0000 11041.8622 0.0000 19485.6772 0.0000 19485.6772 19485.6772 0.0000 LINE MINIMIZER BRACKET: DX 2.03654e-05 0.00112047 DU -0.0234383 77.4997 DUDX -2422.32 120.979 135814 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 1525.2570 3484.4852 4622.2051 965.4007 -44.3771 -2109.2054 0.0000 11041.8883 0.0000 19485.6537 0.0000 19485.6537 19485.6537 0.0000 LINE MINIMIZER BRACKET: DX 2.03654e-06 0.00112047 DU -1.84686e-05 77.4997 DUDX -133.496 120.979 135814 LINE MINIMIZER REDUCING GRADIENT FROM 28195.6 TO 28.1956 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 1533.4210 3480.1477 4681.1488 969.7841 -44.4690 -2119.0106 0.0000 11043.7730 0.0000 19544.7950 0.0000 19544.7950 19544.7950 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011533 DU 0 59.1412 DUDX -28195.6 -28195.6 127283 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 1525.5358 3483.0552 4622.0206 965.6232 -44.3938 -2111.2146 0.0000 11042.2215 0.0000 19482.8479 0.0000 19482.8479 19482.8479 0.0000 LINE MINIMIZER BRACKET: DX 0.000204577 0.000948719 DU -2.80582 61.9471 DUDX -28195.6 709.189 127283 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 1525.4854 3483.1855 4621.8249 965.5900 -44.3921 -2111.0189 0.0000 11042.1881 0.0000 19482.8628 0.0000 19482.8628 19482.8628 0.0000 LINE MINIMIZER BRACKET: DX 2.04577e-05 0.000948719 DU -0.0148835 61.9471 DUDX -2165.26 709.189 127283 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 1525.5229 3483.0871 4621.9679 965.6148 -44.3934 -2111.1664 0.0000 11042.2132 0.0000 19482.8461 0.0000 19482.8461 19482.8461 0.0000 LINE MINIMIZER BRACKET: DX 1.54086e-05 5.04916e-06 DU -0.0166642 0.00178068 DUDX -2165.26 0.123317 709.189 LINE MINIMIZER REDUCING GRADIENT FROM 29094 TO 29.094 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 1533.4412 3476.1372 4673.1810 971.6641 -44.4548 -2108.0382 0.0000 11044.0784 0.0000 19546.0089 0.0000 19546.0089 19546.0089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108105 DU 0 63.1627 DUDX -29094 -29094 143068 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 1525.5743 3481.2798 4620.1513 966.0164 -44.4040 -2110.9027 0.0000 11042.5222 0.0000 19480.2372 0.0000 19480.2372 19480.2372 0.0000 LINE MINIMIZER BRACKET: DX 0.000179682 0.000901366 DU -2.60895 65.7717 DUDX -29094 136.607 143068 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 1525.5464 3481.4489 4620.1459 965.9653 -44.4029 -2110.9337 0.0000 11042.4913 0.0000 19480.2612 0.0000 19480.2612 19480.2612 0.0000 LINE MINIMIZER BRACKET: DX 1.79682e-05 0.000901366 DU -0.0239821 65.7717 DUDX -2807.7 136.607 143068 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0307822 s/step 0.356276 days/ns 92.2539 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 1525.5713 3481.2966 4620.1488 966.0111 -44.4039 -2110.9059 0.0000 11042.5191 0.0000 19480.2372 0.0000 19480.2372 19480.2372 0.0000 LINE MINIMIZER BRACKET: DX 1.79682e-06 0.000901366 DU -7.31865e-06 65.7717 DUDX -158.011 136.607 143068 LINE MINIMIZER REDUCING GRADIENT FROM 26144.8 TO 26.1448 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 1524.1663 3477.3027 4696.9769 968.2301 -44.4989 -2108.2673 0.0000 11044.3808 0.0000 19558.2906 0.0000 19558.2906 19558.2906 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117326 DU 0 78.0534 DUDX -26144.8 -26144.8 155294 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 1524.2928 3480.1914 4620.3288 965.7229 -44.4176 -2110.7714 0.0000 11042.7808 0.0000 19478.1276 0.0000 19478.1276 19478.1276 0.0000 LINE MINIMIZER BRACKET: DX 0.000165503 0.00100776 DU -2.10959 80.163 DUDX -26144.8 630.566 155294 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 1524.4047 3480.2939 4620.1478 965.7429 -44.4163 -2110.7884 0.0000 11042.7546 0.0000 19478.1393 0.0000 19478.1393 19478.1393 0.0000 LINE MINIMIZER BRACKET: DX 1.65503e-05 0.00100776 DU -0.0116857 80.163 DUDX -2040.38 630.566 155294 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 1524.3189 3480.2154 4620.2828 965.7274 -44.4173 -2110.7755 0.0000 11042.7746 0.0000 19478.1264 0.0000 19478.1264 19478.1264 0.0000 LINE MINIMIZER BRACKET: DX 1.26464e-05 3.90385e-06 DU -0.0128923 0.0012066 DUDX -2040.38 0.720376 630.566 LINE MINIMIZER REDUCING GRADIENT FROM 19291.5 TO 19.2915 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 1522.5000 3487.3663 4708.7876 966.1593 -44.5089 -2108.5313 0.0000 11044.6127 0.0000 19576.3855 0.0000 19576.3855 19576.3855 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152128 DU 0 98.2591 DUDX -19291.5 -19291.5 147983 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 1523.2956 3480.6062 4619.4718 965.1891 -44.4281 -2110.7509 0.0000 11042.9853 0.0000 19476.3689 0.0000 19476.3689 19476.3689 0.0000 LINE MINIMIZER BRACKET: DX 0.000174937 0.00134634 DU -1.75748 100.017 DUDX -19291.5 -685.23 147983 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 1522.6526 3480.9848 4620.7333 964.8761 -44.4363 -2110.6908 0.0000 11043.1475 0.0000 19477.2671 0.0000 19477.2671 19477.2671 0.0000 LINE MINIMIZER BRACKET: DX 0.000174937 0.000134634 DU -1.75748 0.898206 DUDX -19291.5 -685.23 14091.4 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1523.2256 3480.6410 4619.5230 965.1538 -44.4289 -2110.7465 0.0000 11043.0015 0.0000 19476.3695 0.0000 19476.3695 19476.3695 0.0000 LINE MINIMIZER BRACKET: DX 0.000174937 1.34634e-05 DU -1.75748 0.000593653 DUDX -19291.5 -685.23 775.141 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 1523.2626 3480.6224 4619.4938 965.1724 -44.4285 -2110.7489 0.0000 11042.9929 0.0000 19476.3667 0.0000 19476.3667 19476.3667 0.0000 LINE MINIMIZER BRACKET: DX 6.32474e-06 7.13871e-06 DU -0.00217622 0.00276987 DUDX -685.23 0.318891 775.141 LINE MINIMIZER REDUCING GRADIENT FROM 20633.4 TO 20.6334 PRESSURE: 810 0 0 0 0 0 0 0 0 0 GPRESSURE: 810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 810 1530.8504 3475.8576 4685.0661 972.6991 -44.5584 -2110.2890 0.0000 11044.7933 0.0000 19554.4192 0.0000 19554.4192 19554.4192 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137454 DU 0 78.0525 DUDX -20633.4 -20633.4 131322 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 1523.1418 3479.4933 4618.4286 965.5662 -44.4461 -2110.8904 0.0000 11043.2320 0.0000 19474.5254 0.0000 19474.5254 19474.5254 0.0000 LINE MINIMIZER BRACKET: DX 0.000183171 0.00119137 DU -1.84136 79.8938 DUDX -20633.4 500.743 131322 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 1523.1383 3479.5994 4618.3947 965.5184 -44.4443 -2110.8790 0.0000 11043.2081 0.0000 19474.5355 0.0000 19474.5355 19474.5355 0.0000 LINE MINIMIZER BRACKET: DX 1.83171e-05 0.00119137 DU -0.0101178 79.8938 DUDX -1604.95 500.743 131322 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 1523.1406 3479.5184 4618.4177 965.5547 -44.4457 -2110.8878 0.0000 11043.2263 0.0000 19474.5243 0.0000 19474.5243 19474.5243 0.0000 LINE MINIMIZER BRACKET: DX 1.39623e-05 4.3548e-06 DU -0.0111998 0.00108201 DUDX -1604.95 0.298524 500.743 LINE MINIMIZER REDUCING GRADIENT FROM 16792.4 TO 16.7924 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 1538.0107 3488.2232 4673.9265 963.5842 -44.5157 -2122.3096 0.0000 11045.0090 0.0000 19541.9282 0.0000 19541.9282 19541.9282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162263 DU 0 67.4039 DUDX -16792.4 -16792.4 98439.6 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 1524.1148 3480.1933 4617.2350 964.7270 -44.4560 -2112.7377 0.0000 11043.4821 0.0000 19472.5584 0.0000 19472.5584 19472.5584 0.0000 LINE MINIMIZER BRACKET: DX 0.000233556 0.00138907 DU -1.96585 69.3698 DUDX -16792.4 3.78894 98439.6 LINE MINIMIZER REDUCING GRADIENT FROM 21649.7 TO 21.6497 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 1537.2433 3479.5775 4685.8098 969.2532 -44.5602 -2126.2367 0.0000 11045.2456 0.0000 19546.3325 0.0000 19546.3325 19546.3325 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012214 DU 0 73.7741 DUDX -21649.7 -21649.7 131946 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 1524.8464 3479.6348 4617.1539 964.8550 -44.4700 -2114.7290 0.0000 11043.7140 0.0000 19471.0051 0.0000 19471.0051 19471.0051 0.0000 LINE MINIMIZER BRACKET: DX 0.000161138 0.00106026 DU -1.55334 75.3274 DUDX -21649.7 2215.52 131946 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 1524.7597 3479.6844 4617.0195 964.8353 -44.4686 -2114.5328 0.0000 11043.6908 0.0000 19470.9883 0.0000 19470.9883 19470.9883 0.0000 LINE MINIMIZER BRACKET: DX 0.000145024 1.61138e-05 DU -1.57017 0.0168309 DUDX -21649.7 -128.328 2215.52 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 1524.7682 3479.6794 4617.0315 964.8372 -44.4688 -2114.5524 0.0000 11043.6931 0.0000 19470.9883 0.0000 19470.9883 19470.9883 0.0000 LINE MINIMIZER BRACKET: DX 1.61138e-06 1.45024e-05 DU -1.36181e-05 0.0168445 DUDX -128.328 106.505 2215.52 LINE MINIMIZER REDUCING GRADIENT FROM 17814.5 TO 17.8145 PRESSURE: 820 0 0 0 0 0 0 0 0 0 GPRESSURE: 820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 820 1534.9268 3479.2246 4669.9876 974.1744 -44.5334 -2114.4530 0.0000 11045.4243 0.0000 19544.7513 0.0000 19544.7513 19544.7513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142752 DU 0 73.763 DUDX -17814.5 -17814.5 118073 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 1525.0527 3479.1052 4615.0081 965.5019 -44.4773 -2114.7131 0.0000 11043.9144 0.0000 19469.3918 0.0000 19469.3918 19469.3918 0.0000 LINE MINIMIZER BRACKET: DX 0.000182989 0.00124453 DU -1.59643 75.3594 DUDX -17814.5 368.776 118073 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 1525.0109 3479.1558 4615.0903 965.4282 -44.4765 -2114.6993 0.0000 11043.8922 0.0000 19469.4017 0.0000 19469.4017 19469.4017 0.0000 LINE MINIMIZER BRACKET: DX 1.82989e-05 0.00124453 DU -0.00988565 75.3594 DUDX -1449.96 368.776 118073 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 1525.0440 3479.1153 4615.0226 965.4868 -44.4771 -2114.7103 0.0000 11043.9099 0.0000 19469.3912 0.0000 19469.3912 19469.3912 0.0000 LINE MINIMIZER BRACKET: DX 1.45871e-05 3.71185e-06 DU -0.0105675 0.000681865 DUDX -1449.96 -0.14028 368.776 LINE MINIMIZER REDUCING GRADIENT FROM 14002.7 TO 14.0027 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 1522.0423 3484.0899 4683.0701 966.8483 -44.5451 -2113.5950 0.0000 11045.6117 0.0000 19543.5223 0.0000 19543.5223 19543.5223 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175066 DU 0 74.1311 DUDX -14002.7 -14002.7 97259.6 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 1523.7274 3479.2415 4614.9295 965.1325 -44.4858 -2114.7822 0.0000 11044.1207 0.0000 19467.8836 0.0000 19467.8836 19467.8836 0.0000 LINE MINIMIZER BRACKET: DX 0.000217525 0.00153314 DU -1.50751 75.6386 DUDX -14002.7 156.623 97259.6 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 1523.8471 3479.2226 4614.8277 965.1613 -44.4850 -2114.7777 0.0000 11044.0996 0.0000 19467.8957 0.0000 19467.8957 19467.8957 0.0000 LINE MINIMIZER BRACKET: DX 2.17525e-05 0.00153314 DU -0.0120385 75.6386 DUDX -1262.76 156.623 97259.6 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 1523.7405 3479.2394 4614.9171 965.1356 -44.4857 -2114.7817 0.0000 11044.1184 0.0000 19467.8834 0.0000 19467.8834 19467.8834 0.0000 LINE MINIMIZER BRACKET: DX 1.93535e-05 2.39909e-06 DU -0.0122371 0.00019862 DUDX -1262.76 0.05401 156.623 LINE MINIMIZER REDUCING GRADIENT FROM 15265.7 TO 15.2657 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 1527.5191 3480.1593 4676.0208 968.0006 -44.5330 -2110.4100 0.0000 11045.7685 0.0000 19542.5252 0.0000 19542.5252 19542.5252 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00154792 DU 0 74.6418 DUDX -15265.7 -15265.7 110056 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 1523.2375 3478.8709 4613.9189 965.0224 -44.4916 -2114.4258 0.0000 11044.3162 0.0000 19466.4485 0.0000 19466.4485 19466.4485 0.0000 LINE MINIMIZER BRACKET: DX 0.000186102 0.00136181 DU -1.43497 76.0768 DUDX -15265.7 -99.7454 110056 PRESSURE: 830 0 0 0 0 0 0 0 0 0 GPRESSURE: 830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 830 1523.0349 3478.6847 4614.6354 965.0183 -44.4959 -2114.1361 0.0000 11044.4610 0.0000 19467.2024 0.0000 19467.2024 19467.2024 0.0000 LINE MINIMIZER BRACKET: DX 0.000186102 0.000136181 DU -1.43497 0.753879 DUDX -15265.7 -99.7454 11198.1 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 1523.2110 3478.8491 4613.9350 965.0190 -44.4921 -2114.3980 0.0000 11044.3307 0.0000 19466.4547 0.0000 19466.4547 19466.4547 0.0000 LINE MINIMIZER BRACKET: DX 0.000186102 1.36181e-05 DU -1.43497 0.00626358 DUDX -15265.7 -99.7454 1022.88 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 1523.2348 3478.8687 4613.9200 965.0220 -44.4917 -2114.4230 0.0000 11044.3176 0.0000 19466.4484 0.0000 19466.4484 19466.4484 0.0000 LINE MINIMIZER BRACKET: DX 1.36181e-06 1.22563e-05 DU -8.58141e-05 0.00634939 DUDX -99.7454 12.4424 1022.88 LINE MINIMIZER REDUCING GRADIENT FROM 15159.9 TO 15.1599 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 1533.6875 3469.1128 4690.9936 971.6864 -44.5835 -2119.7112 0.0000 11045.9370 0.0000 19547.1225 0.0000 19547.1225 19547.1225 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150311 DU 0 80.6742 DUDX -15159.9 -15159.9 115601 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 1523.5642 3477.4118 4614.2007 965.2933 -44.5020 -2115.1685 0.0000 11044.4954 0.0000 19465.2948 0.0000 19465.2948 19465.2948 0.0000 LINE MINIMIZER BRACKET: DX 0.000165527 0.00133758 DU -1.15356 81.8277 DUDX -15159.9 1167.02 115601 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 1523.5221 3477.5533 4614.0718 965.2609 -44.5010 -2115.0958 0.0000 11044.4776 0.0000 19465.2889 0.0000 19465.2889 19465.2889 0.0000 LINE MINIMIZER BRACKET: DX 0.000148974 1.65527e-05 DU -1.15948 0.00592002 DUDX -15159.9 -450.342 1167.02 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 1523.5336 3477.5138 4614.1054 965.2698 -44.5012 -2115.1161 0.0000 11044.4826 0.0000 19465.2879 0.0000 19465.2879 19465.2879 0.0000 LINE MINIMIZER BRACKET: DX 4.61292e-06 1.19398e-05 DU -0.00104934 0.00696936 DUDX -450.342 0.754571 1167.02 LINE MINIMIZER REDUCING GRADIENT FROM 14296.9 TO 14.2969 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 1541.1143 3476.9401 4670.4131 967.8481 -44.5587 -2125.0216 0.0000 11046.0831 0.0000 19532.8184 0.0000 19532.8184 19532.8184 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153897 DU 0 67.5305 DUDX -14296.9 -14296.9 101166 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 1524.7120 3476.9812 4613.4567 965.1032 -44.5085 -2116.4913 0.0000 11044.6787 0.0000 19463.9321 0.0000 19463.9321 19463.9321 0.0000 LINE MINIMIZER BRACKET: DX 0.000189098 0.00134987 DU -1.35577 68.8863 DUDX -14296.9 -22.5786 101166 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 1525.7217 3476.6804 4614.2926 965.0669 -44.5136 -2117.4460 0.0000 11044.8187 0.0000 19464.6206 0.0000 19464.6206 19464.6206 0.0000 LINE MINIMIZER BRACKET: DX 0.000189098 0.000134987 DU -1.35577 0.688544 DUDX -14296.9 -22.5786 10232.1 PRESSURE: 840 0 0 0 0 0 0 0 0 0 GPRESSURE: 840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 840 1524.8067 3476.9482 4613.4914 965.0965 -44.5090 -2116.5878 0.0000 11044.6927 0.0000 19463.9387 0.0000 19463.9387 19463.9387 0.0000 LINE MINIMIZER BRACKET: DX 0.000189098 1.34987e-05 DU -1.35577 0.00660733 DUDX -14296.9 -22.5786 1000.69 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 1524.7214 3476.9779 4613.4597 965.1025 -44.5085 -2116.5009 0.0000 11044.6801 0.0000 19463.9322 0.0000 19463.9322 19463.9322 0.0000 LINE MINIMIZER BRACKET: DX 0.000189098 1.34987e-06 DU -1.35577 5.81131e-05 DUDX -14296.9 -22.5786 79.7247 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 1524.7136 3476.9807 4613.4572 965.1031 -44.5085 -2116.4929 0.0000 11044.6789 0.0000 19463.9321 0.0000 19463.9321 19463.9321 0.0000 LINE MINIMIZER BRACKET: DX 2.32198e-07 1.11767e-06 DU -2.79142e-07 5.83922e-05 DUDX -22.5786 -4.98122 79.7247 LINE MINIMIZER REDUCING GRADIENT FROM 9516.84 TO 9.51684 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 1537.1154 3468.8146 4670.5385 974.2690 -44.6056 -2117.6631 0.0000 11046.2427 0.0000 19534.7115 0.0000 19534.7115 19534.7115 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220153 DU 0 70.7794 DUDX -9516.84 -9516.84 70137.5 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 1525.1558 3475.6197 4612.7775 965.7310 -44.5197 -2116.7928 0.0000 11044.8570 0.0000 19462.8285 0.0000 19462.8285 19462.8285 0.0000 LINE MINIMIZER BRACKET: DX 0.000251418 0.00195011 DU -1.10361 71.883 DUDX -9516.84 694.428 70137.5 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 1525.1003 3475.7510 4612.7535 965.6632 -44.5186 -2116.7648 0.0000 11044.8392 0.0000 19462.8237 0.0000 19462.8237 19462.8237 0.0000 LINE MINIMIZER BRACKET: DX 0.000226276 2.51418e-05 DU -1.10837 0.0047532 DUDX -9516.84 -314.879 694.428 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 1525.1174 3475.7098 4612.7588 965.6842 -44.5189 -2116.7736 0.0000 11044.8447 0.0000 19462.8225 0.0000 19462.8225 19462.8225 0.0000 LINE MINIMIZER BRACKET: DX 7.85482e-06 1.7287e-05 DU -0.00125807 0.00601127 DUDX -314.879 0.738338 694.428 LINE MINIMIZER REDUCING GRADIENT FROM 12497.1 TO 12.4971 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 1530.1855 3480.7847 4682.2788 967.8371 -44.5818 -2112.2207 0.0000 11046.3998 0.0000 19550.6834 0.0000 19550.6834 19550.6834 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161876 DU 0 87.8609 DUDX -12497.1 -12497.1 115376 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 1524.8410 3475.9286 4611.6857 965.4398 -44.5254 -2116.4554 0.0000 11044.9998 0.0000 19461.9141 0.0000 19461.9141 19461.9141 0.0000 LINE MINIMIZER BRACKET: DX 0.000161876 0.00145689 DU -0.908385 88.7693 DUDX -12497.1 1299.47 115376 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 1524.8608 3475.9039 4611.7091 965.4595 -44.5247 -2116.4886 0.0000 11044.9843 0.0000 19461.9043 0.0000 19461.9043 19461.9043 0.0000 LINE MINIMIZER BRACKET: DX 0.000145689 1.61876e-05 DU -0.918202 0.00981656 DUDX -12497.1 -86.7212 1299.47 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 850 1524.8588 3475.9064 4611.7060 965.4575 -44.5248 -2116.4853 0.0000 11044.9858 0.0000 19461.9043 0.0000 19461.9043 19461.9043 0.0000 LINE MINIMIZER BRACKET: DX 1.61876e-06 1.45689e-05 DU -1.19008e-05 0.00982846 DUDX -86.7212 51.8415 1299.47 LINE MINIMIZER REDUCING GRADIENT FROM 10059.1 TO 10.0591 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 1521.2316 3477.1075 4678.7379 965.2065 -44.6288 -2112.1420 0.0000 11046.5275 0.0000 19532.0403 0.0000 19532.0403 19532.0403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192371 DU 0 70.136 DUDX -10059.1 -10059.1 80643.1 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 1523.7444 3475.7378 4611.9116 965.0308 -44.5362 -2116.1473 0.0000 11045.1521 0.0000 19460.8932 0.0000 19460.8932 19460.8932 0.0000 LINE MINIMIZER BRACKET: DX 0.000207993 0.00171572 DU -1.01109 71.1471 DUDX -10059.1 326.278 80643.1 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 1523.8480 3475.7515 4611.8107 965.0691 -44.5351 -2116.1825 0.0000 11045.1354 0.0000 19460.8971 0.0000 19460.8971 19460.8971 0.0000 LINE MINIMIZER BRACKET: DX 2.07993e-05 0.00171572 DU -0.00395839 71.1471 DUDX -709.304 326.278 80643.1 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 1523.7769 3475.7421 4611.8778 965.0428 -44.5358 -2116.1585 0.0000 11045.1468 0.0000 19460.8921 0.0000 19460.8921 19460.8921 0.0000 LINE MINIMIZER BRACKET: DX 1.42309e-05 6.56838e-06 DU -0.00506476 0.00110637 DUDX -709.304 -0.676885 326.278 LINE MINIMIZER REDUCING GRADIENT FROM 12103.6 TO 12.1036 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 1525.2231 3472.9068 4646.9308 967.9880 -44.6122 -2110.0213 0.0000 11046.6659 0.0000 19505.0811 0.0000 19505.0811 19505.0811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155508 DU 0 44.189 DUDX -12103.6 -12103.6 68049.8 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 1523.1943 3474.9241 4610.8076 965.1206 -44.5475 -2115.3792 0.0000 11045.3731 0.0000 19459.4929 0.0000 19459.4929 19459.4929 0.0000 LINE MINIMIZER BRACKET: DX 0.000232258 0.00132282 DU -1.39916 45.5882 DUDX -12103.6 66.9488 68049.8 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 1523.2401 3474.9997 4610.8139 965.1071 -44.5463 -2115.4593 0.0000 11045.3504 0.0000 19459.5055 0.0000 19459.5055 19459.5055 0.0000 LINE MINIMIZER BRACKET: DX 2.32258e-05 0.00132282 DU -0.012607 45.5882 DUDX -1153.03 66.9488 68049.8 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 1523.1987 3474.9316 4610.8072 965.1192 -44.5474 -2115.3873 0.0000 11045.3708 0.0000 19459.4929 0.0000 19459.4929 19459.4929 0.0000 LINE MINIMIZER BRACKET: DX 2.32258e-06 0.00132282 DU -8.12095e-07 45.5882 DUDX -55.0724 66.9488 68049.8 LINE MINIMIZER REDUCING GRADIENT FROM 13676.3 TO 13.6763 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 1527.2744 3474.0426 4646.8314 965.2116 -44.6079 -2120.2189 0.0000 11046.8939 0.0000 19495.4272 0.0000 19495.4272 19495.4272 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134596 DU 0 35.9343 DUDX -13676.3 -13676.3 66526.1 PRESSURE: 860 0 0 0 0 0 0 0 0 0 GPRESSURE: 860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 860 1523.1710 3474.4159 4610.8539 964.7732 -44.5579 -2116.3415 0.0000 11045.6281 0.0000 19457.9427 0.0000 19457.9427 19457.9427 0.0000 LINE MINIMIZER BRACKET: DX 0.000227964 0.00111799 DU -1.5502 37.4845 DUDX -13676.3 76.5339 66526.1 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 1523.1608 3474.4607 4610.7369 964.8012 -44.5568 -2116.2486 0.0000 11045.6024 0.0000 19457.9566 0.0000 19457.9566 19457.9566 0.0000 LINE MINIMIZER BRACKET: DX 2.27964e-05 0.00111799 DU -0.0138941 37.4845 DUDX -1298.68 76.5339 66526.1 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 1523.1698 3474.4203 4610.8411 964.7759 -44.5578 -2116.3322 0.0000 11045.6255 0.0000 19457.9427 0.0000 19457.9427 19457.9427 0.0000 LINE MINIMIZER BRACKET: DX 2.05168e-05 2.27964e-06 DU -0.013927 3.28719e-05 DUDX -1298.68 -60.9808 76.5339 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 1523.1703 3474.4185 4610.8463 964.7748 -44.5578 -2116.3360 0.0000 11045.6266 0.0000 19457.9427 0.0000 19457.9427 19457.9427 0.0000 LINE MINIMIZER BRACKET: DX 9.21838e-07 1.3578e-06 DU -1.85423e-05 5.14143e-05 DUDX -60.9808 -5.37254 76.5339 LINE MINIMIZER REDUCING GRADIENT FROM 18386.4 TO 18.3864 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 1531.2215 3475.1304 4641.8820 965.8963 -44.5778 -2118.0325 0.0000 11047.1450 0.0000 19498.6649 0.0000 19498.6649 19498.6649 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00097875 DU 0 40.7222 DUDX -18386.4 -18386.4 100559 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 1523.8459 3474.2415 4609.2515 964.6232 -44.5611 -2116.7189 0.0000 11045.8587 0.0000 19456.5408 0.0000 19456.5408 19456.5408 0.0000 LINE MINIMIZER BRACKET: DX 0.000149982 0.000828767 DU -1.40183 42.124 DUDX -18386.4 -220.695 100559 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 1524.3043 3474.1883 4609.3516 964.5895 -44.5629 -2116.9117 0.0000 11045.9870 0.0000 19456.9462 0.0000 19456.9462 19456.9462 0.0000 LINE MINIMIZER BRACKET: DX 0.000149982 8.28767e-05 DU -1.40183 0.40534 DUDX -18386.4 -220.695 10025.3 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 1523.8891 3474.2347 4609.2298 964.6182 -44.5613 -2116.7388 0.0000 11045.8715 0.0000 19456.5432 0.0000 19456.5432 19456.5432 0.0000 LINE MINIMIZER BRACKET: DX 0.000149982 8.28767e-06 DU -1.40183 0.00240318 DUDX -18386.4 -220.695 797.675 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 1523.8552 3474.2400 4609.2462 964.6221 -44.5611 -2116.7232 0.0000 11045.8615 0.0000 19456.5406 0.0000 19456.5406 19456.5406 0.0000 LINE MINIMIZER BRACKET: DX 1.79085e-06 6.49683e-06 DU -0.000185774 0.00258896 DUDX -220.695 -0.761449 797.675 LINE MINIMIZER REDUCING GRADIENT FROM 16006.8 TO 16.0068 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 1528.2058 3467.9846 4633.0298 969.1335 -44.6127 -2117.7748 0.0000 11047.3759 0.0000 19483.3422 0.0000 19483.3422 19483.3422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110156 DU 0 26.8015 DUDX -16006.8 -16006.8 62944.5 PRESSURE: 870 0 0 0 0 0 0 0 0 0 GPRESSURE: 870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 870 1524.0443 3472.6553 4608.4332 965.1797 -44.5716 -2117.0558 0.0000 11046.1612 0.0000 19454.8463 0.0000 19454.8463 19454.8463 0.0000 LINE MINIMIZER BRACKET: DX 0.000218562 0.000882996 DU -1.69429 28.4958 DUDX -16006.8 447.504 62944.5 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 1524.0106 3472.8062 4608.3859 965.1163 -44.5706 -2117.0253 0.0000 11046.1312 0.0000 19454.8544 0.0000 19454.8544 19454.8544 0.0000 LINE MINIMIZER BRACKET: DX 2.18562e-05 0.000882996 DU -0.00802458 28.4958 DUDX -1182.68 447.504 62944.5 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 1524.0347 3472.6966 4608.4174 965.1621 -44.5714 -2117.0475 0.0000 11046.1530 0.0000 19454.8450 0.0000 19454.8450 19454.8450 0.0000 LINE MINIMIZER BRACKET: DX 1.58532e-05 6.00298e-06 DU -0.0093724 0.00134782 DUDX -1182.68 0.114747 447.504 LINE MINIMIZER REDUCING GRADIENT FROM 16922.3 TO 16.9223 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 1522.9588 3475.2982 4635.5780 963.4724 -44.6052 -2117.2901 0.0000 11047.6702 0.0000 19483.0824 0.0000 19483.0824 19483.0824 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102368 DU 0 28.2374 DUDX -16922.3 -16922.3 72017.1 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 1523.2803 3472.8863 4607.8565 964.5348 -44.5780 -2117.2354 0.0000 11046.4407 0.0000 19453.1852 0.0000 19453.1852 19453.1852 0.0000 LINE MINIMIZER BRACKET: DX 0.000194613 0.000829069 DU -1.65977 29.8971 DUDX -16922.3 -103.571 72017.1 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 1523.0369 3473.0105 4608.4296 964.3114 -44.5809 -2117.2954 0.0000 11046.5634 0.0000 19453.4757 0.0000 19453.4757 19453.4757 0.0000 LINE MINIMIZER BRACKET: DX 0.000194613 8.29069e-05 DU -1.65977 0.290458 DUDX -16922.3 -103.571 7114.25 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 1523.2539 3472.8976 4607.8919 964.5113 -44.5783 -2117.2420 0.0000 11046.4530 0.0000 19453.1874 0.0000 19453.1874 19453.1874 0.0000 LINE MINIMIZER BRACKET: DX 0.000194613 8.29069e-06 DU -1.65977 0.00214711 DUDX -16922.3 -103.571 616.91 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 1523.2765 3472.8879 4607.8613 964.5315 -44.5781 -2117.2364 0.0000 11046.4425 0.0000 19453.1852 0.0000 19453.1852 19453.1852 0.0000 LINE MINIMIZER BRACKET: DX 1.18422e-06 7.10647e-06 DU -4.12591e-05 0.00218837 DUDX -103.571 -0.678133 616.91 LINE MINIMIZER REDUCING GRADIENT FROM 17602.6 TO 17.6026 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 1522.5801 3467.9515 4634.5147 967.0737 -44.6425 -2114.0249 0.0000 11047.9477 0.0000 19481.4003 0.0000 19481.4003 19481.4003 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968914 DU 0 28.2152 DUDX -17602.6 -17602.6 73452.2 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 1522.5756 3471.6579 4607.3311 964.7013 -44.5905 -2116.7571 0.0000 11046.7254 0.0000 19451.6435 0.0000 19451.6435 19451.6435 0.0000 LINE MINIMIZER BRACKET: DX 0.000182516 0.000786398 DU -1.54164 29.7568 DUDX -17602.6 631.182 73452.2 PRESSURE: 880 0 0 0 0 0 0 0 0 0 GPRESSURE: 880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 880 1522.6338 3471.7747 4607.2621 964.6777 -44.5892 -2116.8077 0.0000 11046.6971 0.0000 19451.6484 0.0000 19451.6484 19451.6484 0.0000 LINE MINIMIZER BRACKET: DX 1.82516e-05 0.000786398 DU -0.00490066 29.7568 DUDX -1170.96 631.182 73452.2 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 1522.5957 3471.6987 4607.3038 964.6928 -44.5900 -2116.7749 0.0000 11046.7154 0.0000 19451.6415 0.0000 19451.6415 19451.6415 0.0000 LINE MINIMIZER BRACKET: DX 1.18493e-05 6.40227e-06 DU -0.00693477 0.0020341 DUDX -1170.96 -0.421769 631.182 LINE MINIMIZER REDUCING GRADIENT FROM 17390.3 TO 17.3903 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 1526.3191 3470.6249 4622.0173 966.8423 -44.6537 -2115.8327 0.0000 11048.2144 0.0000 19473.5317 0.0000 19473.5317 19473.5317 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000966778 DU 0 21.8902 DUDX -17390.3 -17390.3 61589.4 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 1522.7989 3471.1200 4605.3181 964.8703 -44.6042 -2116.7129 0.0000 11047.0403 0.0000 19449.8306 0.0000 19449.8306 19449.8306 0.0000 LINE MINIMIZER BRACKET: DX 0.000209985 0.000756793 DU -1.81094 23.7011 DUDX -17390.3 151.825 61589.4 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 1522.7635 3471.1693 4605.3855 964.8452 -44.6028 -2116.7226 0.0000 11047.0078 0.0000 19449.8458 0.0000 19449.8458 19449.8458 0.0000 LINE MINIMIZER BRACKET: DX 2.09985e-05 0.000756793 DU -0.0152696 23.7011 DUDX -1604.47 151.825 61589.4 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 1522.7952 3471.1249 4605.3236 964.8677 -44.6041 -2116.7139 0.0000 11047.0370 0.0000 19449.8304 0.0000 19449.8304 19449.8304 0.0000 LINE MINIMIZER BRACKET: DX 1.88987e-05 2.09985e-06 DU -0.015398 0.000128413 DUDX -1604.47 -23.8121 151.825 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 1522.7958 3471.1242 4605.3228 964.8681 -44.6041 -2116.7138 0.0000 11047.0375 0.0000 19449.8304 0.0000 19449.8304 19449.8304 0.0000 LINE MINIMIZER BRACKET: DX 1.88987e-05 2.94249e-07 DU -0.015398 9.09324e-07 DUDX -1604.47 -23.8121 0.799574 LINE MINIMIZER REDUCING GRADIENT FROM 18751.3 TO 18.7513 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 1528.4158 3472.1147 4637.6274 964.0189 -44.6858 -2123.9665 0.0000 11048.5410 0.0000 19482.0656 0.0000 19482.0656 19482.0656 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000886173 DU 0 32.2351 DUDX -18751.3 -18751.3 89836.8 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 1523.2393 3470.9980 4605.1996 964.4119 -44.6182 -2118.0751 0.0000 11047.2925 0.0000 19448.4480 0.0000 19448.4480 19448.4480 0.0000 LINE MINIMIZER BRACKET: DX 0.000150715 0.000735458 DU -1.38246 33.6176 DUDX -18751.3 372.484 89836.8 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 1523.1855 3471.0052 4605.1054 964.4517 -44.6168 -2117.9413 0.0000 11047.2670 0.0000 19448.4567 0.0000 19448.4567 19448.4567 0.0000 LINE MINIMIZER BRACKET: DX 1.50715e-05 0.000735458 DU -0.00873129 33.6176 DUDX -1530.54 372.484 89836.8 PRESSURE: 890 0 0 0 0 0 0 0 0 0 GPRESSURE: 890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 890 1523.2286 3470.9993 4605.1793 964.4196 -44.6179 -2118.0490 0.0000 11047.2875 0.0000 19448.4474 0.0000 19448.4474 19448.4474 0.0000 LINE MINIMIZER BRACKET: DX 1.21224e-05 2.94905e-06 DU -0.00928905 0.000557756 DUDX -1530.54 0.292049 372.484 LINE MINIMIZER REDUCING GRADIENT FROM 13070.3 TO 13.0703 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 1534.3582 3472.0271 4631.9470 963.3062 -44.6565 -2121.5778 0.0000 11048.7771 0.0000 19484.1812 0.0000 19484.1812 19484.1812 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124817 DU 0 35.7338 DUDX -13070.3 -13070.3 69980.5 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 1524.3348 3470.8829 4603.8332 963.9430 -44.6242 -2118.7262 0.0000 11047.5204 0.0000 19447.1638 0.0000 19447.1638 19447.1638 0.0000 LINE MINIMIZER BRACKET: DX 0.000195614 0.00105255 DU -1.28365 37.0174 DUDX -13070.3 -37.9463 69980.5 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 1525.0277 3470.8629 4603.9604 963.7331 -44.6276 -2119.0717 0.0000 11047.6457 0.0000 19447.5306 0.0000 19447.5306 19447.5306 0.0000 LINE MINIMIZER BRACKET: DX 0.000195614 0.000105255 DU -1.28365 0.366825 DUDX -13070.3 -37.9463 7012.6 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 1524.4010 3470.8795 4603.8191 963.9205 -44.6246 -2118.7614 0.0000 11047.5329 0.0000 19447.1671 0.0000 19447.1671 19447.1671 0.0000 LINE MINIMIZER BRACKET: DX 0.000195614 1.05255e-05 DU -1.28365 0.00328375 DUDX -13070.3 -37.9463 665.988 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 1524.3414 3470.8825 4603.8316 963.9407 -44.6243 -2118.7298 0.0000 11047.5216 0.0000 19447.1638 0.0000 19447.1638 19447.1638 0.0000 LINE MINIMIZER BRACKET: DX 1.05255e-06 9.47298e-06 DU -6.31839e-06 0.00329006 DUDX -37.9463 32.4355 665.988 LINE MINIMIZER REDUCING GRADIENT FROM 12767.3 TO 12.7673 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 1531.6514 3467.7736 4639.7822 966.7806 -44.6804 -2123.1089 0.0000 11048.9904 0.0000 19487.1888 0.0000 19487.1888 19487.1888 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124049 DU 0 40.025 DUDX -12767.3 -12767.3 75867.9 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 1524.7049 3470.1744 4603.5336 964.0212 -44.6324 -2119.4659 0.0000 11047.7293 0.0000 19446.0652 0.0000 19446.0652 19446.0652 0.0000 LINE MINIMIZER BRACKET: DX 0.000175847 0.00106465 DU -1.09859 41.1236 DUDX -12767.3 257.685 75867.9 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 1524.6587 3470.2413 4603.4809 964.0083 -44.6316 -2119.3940 0.0000 11047.7085 0.0000 19446.0721 0.0000 19446.0721 19446.0721 0.0000 LINE MINIMIZER BRACKET: DX 1.75847e-05 0.00106465 DU -0.0068727 41.1236 DUDX -1040.67 257.685 75867.9 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 1524.6956 3470.1876 4603.5217 964.0186 -44.6323 -2119.4517 0.0000 11047.7252 0.0000 19446.0647 0.0000 19446.0647 19446.0647 0.0000 LINE MINIMIZER BRACKET: DX 1.40911e-05 3.49357e-06 DU -0.0073357 0.000463 DUDX -1040.67 -0.178566 257.685 LINE MINIMIZER REDUCING GRADIENT FROM 9232.96 TO 9.23296 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0308816 s/step 0.357426 days/ns 92.3828 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 1527.5146 3473.6130 4643.1165 965.7954 -44.6518 -2116.7909 0.0000 11049.1676 0.0000 19497.7645 0.0000 19497.7645 19497.7645 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165992 DU 0 51.6997 DUDX -9232.96 -9232.96 71004.8 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 1524.4461 3470.3813 4602.4098 963.9145 -44.6347 -2119.2318 0.0000 11047.8896 0.0000 19445.1749 0.0000 19445.1749 19445.1749 0.0000 LINE MINIMIZER BRACKET: DX 0.000189777 0.00147014 DU -0.889837 52.5896 DUDX -9232.96 -117.359 71004.8 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 1524.3535 3470.5666 4602.5408 963.8885 -44.6365 -2119.0465 0.0000 11048.0171 0.0000 19445.6835 0.0000 19445.6835 19445.6835 0.0000 LINE MINIMIZER BRACKET: DX 0.000189777 0.000147014 DU -0.889837 0.50864 DUDX -9232.96 -117.359 7051.94 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 1524.4329 3470.3984 4602.3836 963.9098 -44.6349 -2119.2138 0.0000 11047.9024 0.0000 19445.1784 0.0000 19445.1784 19445.1784 0.0000 LINE MINIMIZER BRACKET: DX 0.000189777 1.47014e-05 DU -0.889837 0.00350934 DUDX -9232.96 -117.359 595.523 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 1524.4439 3470.3841 4602.4049 963.9137 -44.6347 -2119.2288 0.0000 11047.8918 0.0000 19445.1748 0.0000 19445.1748 19445.1748 0.0000 LINE MINIMIZER BRACKET: DX 2.42278e-06 1.22786e-05 DU -0.000120227 0.00362957 DUDX -117.359 0.0592987 595.523 LINE MINIMIZER REDUCING GRADIENT FROM 10773.1 TO 10.7731 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 1524.0369 3467.0465 4645.9351 967.7397 -44.6895 -2117.4518 0.0000 11049.3067 0.0000 19491.9236 0.0000 19491.9236 19491.9236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138253 DU 0 46.7488 DUDX -10773.1 -10773.1 75733.8 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 1523.9247 3469.7907 4602.2326 964.0691 -44.6415 -2119.1239 0.0000 11048.0622 0.0000 19444.3139 0.0000 19444.3139 19444.3139 0.0000 LINE MINIMIZER BRACKET: DX 0.000167023 0.0012155 DU -0.860858 47.6097 DUDX -10773.1 442.662 75733.8 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 1523.9709 3469.8477 4602.1789 964.0498 -44.6409 -2119.1358 0.0000 11048.0452 0.0000 19444.3158 0.0000 19444.3158 19444.3158 0.0000 LINE MINIMIZER BRACKET: DX 1.67023e-05 0.0012155 DU -0.00192233 47.6097 DUDX -672.624 442.662 75733.8 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 1523.9428 3469.8133 4602.2094 964.0613 -44.6413 -2119.1286 0.0000 11048.0554 0.0000 19444.3124 0.0000 19444.3124 19444.3124 0.0000 LINE MINIMIZER BRACKET: DX 1.00744e-05 6.62787e-06 DU -0.00340276 0.00148043 DUDX -672.624 0.270616 442.662 LINE MINIMIZER REDUCING GRADIENT FROM 10757 TO 10.757 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 1526.3559 3469.6248 4625.1397 964.0102 -44.6872 -2122.7720 0.0000 11049.4458 0.0000 19467.1173 0.0000 19467.1173 19467.1173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134769 DU 0 22.8049 DUDX -10757 -10757 44414.4 PRESSURE: 910 0 0 0 0 0 0 0 0 0 GPRESSURE: 910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 910 1523.7777 3469.4634 4602.1487 963.7740 -44.6505 -2119.9363 0.0000 11048.3250 0.0000 19442.9021 0.0000 19442.9021 19442.9021 0.0000 LINE MINIMIZER BRACKET: DX 0.000261884 0.0010858 DU -1.41034 24.2152 DUDX -10757 -5.32257 44414.4 LINE MINIMIZER REDUCING GRADIENT FROM 12677.1 TO 12.6771 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 1528.7596 3468.9446 4624.7656 963.0813 -44.6989 -2127.1934 0.0000 11049.7079 0.0000 19463.3666 0.0000 19463.3666 19463.3666 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011204 DU 0 20.4645 DUDX -12677.1 -12677.1 48587.6 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 1524.2327 3469.0715 4602.3839 963.3573 -44.6607 -2121.5296 0.0000 11048.6076 0.0000 19441.4627 0.0000 19441.4627 19441.4627 0.0000 LINE MINIMIZER BRACKET: DX 0.000229513 0.000890884 DU -1.43934 21.9038 DUDX -12677.1 124.896 48587.6 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 1524.1742 3469.1041 4602.2567 963.3926 -44.6597 -2121.3728 0.0000 11048.5794 0.0000 19441.4745 0.0000 19441.4745 19441.4745 0.0000 LINE MINIMIZER BRACKET: DX 2.29513e-05 0.000890884 DU -0.0117907 21.9038 DUDX -1152.39 124.896 48587.6 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 1524.2267 3469.0747 4602.3702 963.3608 -44.6606 -2121.5140 0.0000 11048.6048 0.0000 19441.4626 0.0000 19441.4626 19441.4626 0.0000 LINE MINIMIZER BRACKET: DX 2.06562e-05 2.29513e-06 DU -0.0119164 0.000125764 DUDX -1152.39 -2.79676 124.896 LINE MINIMIZER REDUCING GRADIENT FROM 17277 TO 17.277 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 1530.1051 3469.7794 4618.4292 964.5840 -44.6946 -2124.7315 0.0000 11049.9804 0.0000 19463.4519 0.0000 19463.4519 19463.4519 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000810505 DU 0 21.9893 DUDX -17277 -17277 70805.9 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 1524.9253 3468.9883 4600.8509 963.3582 -44.6675 -2122.2343 0.0000 11048.8718 0.0000 19440.0927 0.0000 19440.0927 19440.0927 0.0000 LINE MINIMIZER BRACKET: DX 0.000157666 0.000652839 DU -1.36993 23.3592 DUDX -17277 -49.6597 70805.9 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 1525.2767 3468.9841 4600.8796 963.3915 -44.6703 -2122.5193 0.0000 11048.9824 0.0000 19440.3247 0.0000 19440.3247 19440.3247 0.0000 LINE MINIMIZER BRACKET: DX 0.000157666 6.52839e-05 DU -1.36993 0.23205 DUDX -17277 -49.6597 7164.8 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 1524.9588 3468.9871 4600.8363 963.3607 -44.6678 -2122.2632 0.0000 11048.8828 0.0000 19440.0947 0.0000 19440.0947 19440.0947 0.0000 LINE MINIMIZER BRACKET: DX 0.000157666 6.52839e-06 DU -1.36993 0.0020211 DUDX -17277 -49.6597 669.877 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 1524.9286 3468.9882 4600.8492 963.3585 -44.6675 -2122.2372 0.0000 11048.8729 0.0000 19440.0927 0.0000 19440.0927 19440.0927 0.0000 LINE MINIMIZER BRACKET: DX 0.000157666 6.52839e-07 DU -1.36993 1.84223e-05 DUDX -17277 -49.6597 22.274 PRESSURE: 920 0 0 0 0 0 0 0 0 0 GPRESSURE: 920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 920 1524.9264 3468.9883 4600.8503 963.3583 -44.6675 -2122.2352 0.0000 11048.8721 0.0000 19440.0927 0.0000 19440.0927 19440.0927 0.0000 LINE MINIMIZER BRACKET: DX 2.08143e-07 4.44695e-07 DU -4.67376e-06 2.3096e-05 DUDX -49.6597 -26.7257 22.274 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 1524.9267 3468.9883 4600.8502 963.3583 -44.6675 -2122.2356 0.0000 11048.8723 0.0000 19440.0927 0.0000 19440.0927 19440.0927 0.0000 LINE MINIMIZER BRACKET: DX 2.08143e-07 7.55429e-08 DU -4.67376e-06 1.88126e-06 DUDX -49.6597 -26.7257 -18.402 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 1524.9264 3468.9883 4600.8503 963.3583 -44.6675 -2122.2352 0.0000 11048.8721 0.0000 19440.0927 0.0000 19440.0927 19440.0927 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 14723.5 TO 14.7235 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 1525.8781 3465.8385 4621.0949 967.0523 -44.7326 -2122.4496 0.0000 11050.2444 0.0000 19462.9260 0.0000 19462.9260 19462.9260 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000938417 DU 0 22.8334 DUDX -14723.5 -14723.5 61423.9 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 1524.6512 3468.1642 4600.1453 963.8006 -44.6801 -2122.3729 0.0000 11049.1302 0.0000 19438.8385 0.0000 19438.8385 19438.8385 0.0000 LINE MINIMIZER BRACKET: DX 0.000176888 0.000761529 DU -1.25418 24.0875 DUDX -14723.5 488.158 61423.9 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 1524.6693 3468.2419 4600.1167 963.7509 -44.6788 -2122.3612 0.0000 11049.1044 0.0000 19438.8432 0.0000 19438.8432 19438.8432 0.0000 LINE MINIMIZER BRACKET: DX 1.76888e-05 0.000761529 DU -0.00468296 24.0875 DUDX -1017.9 488.158 61423.9 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 1524.6569 3468.1893 4600.1336 963.7843 -44.6797 -2122.3692 0.0000 11049.1219 0.0000 19438.8371 0.0000 19438.8371 19438.8371 0.0000 LINE MINIMIZER BRACKET: DX 1.19543e-05 5.73444e-06 DU -0.00607256 0.0013896 DUDX -1017.9 0.301913 488.158 LINE MINIMIZER REDUCING GRADIENT FROM 13653.7 TO 13.6537 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 1523.2559 3470.1168 4613.5701 961.8283 -44.7213 -2118.8251 0.0000 11050.4970 0.0000 19455.7216 0.0000 19455.7216 19455.7216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000995982 DU 0 16.8845 DUDX -13653.7 -13653.7 47891 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 1523.8042 3468.3764 4598.9651 963.0965 -44.6893 -2121.6819 0.0000 11049.4279 0.0000 19437.2990 0.0000 19437.2990 19437.2990 0.0000 LINE MINIMIZER BRACKET: DX 0.000222157 0.000773825 DU -1.53809 18.4226 DUDX -13653.7 -159.402 47891 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 1523.5795 3468.4744 4599.1122 962.8907 -44.6926 -2121.4286 0.0000 11049.5346 0.0000 19437.4702 0.0000 19437.4702 19437.4702 0.0000 LINE MINIMIZER BRACKET: DX 0.000222157 7.73825e-05 DU -1.53809 0.171181 DUDX -13653.7 -159.402 4587.24 PRESSURE: 930 0 0 0 0 0 0 0 0 0 GPRESSURE: 930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 930 1523.7800 3468.3855 4598.9669 963.0751 -44.6896 -2121.6569 0.0000 11049.4386 0.0000 19437.2996 0.0000 19437.2996 19437.2996 0.0000 LINE MINIMIZER BRACKET: DX 0.000222157 7.73825e-06 DU -1.53809 0.00059411 DUDX -13653.7 -159.402 314.223 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 1523.7960 3468.3794 4598.9654 963.0893 -44.6894 -2121.6734 0.0000 11049.4315 0.0000 19437.2988 0.0000 19437.2988 19437.2988 0.0000 LINE MINIMIZER BRACKET: DX 2.61136e-06 5.12689e-06 DU -0.000203186 0.000797296 DUDX -159.402 0.402189 314.223 LINE MINIMIZER REDUCING GRADIENT FROM 12328.8 TO 12.3288 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 1523.4735 3464.9662 4624.9699 963.6178 -44.7482 -2123.4001 0.0000 11050.8107 0.0000 19459.6897 0.0000 19459.6897 19459.6897 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108776 DU 0 22.3909 DUDX -12328.8 -12328.8 52999.2 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 1523.3027 3467.5412 4599.3751 962.9273 -44.7007 -2122.0840 0.0000 11049.6892 0.0000 19436.0508 0.0000 19436.0508 19436.0508 0.0000 LINE MINIMIZER BRACKET: DX 0.000203728 0.000884029 DU -1.24799 23.6389 DUDX -12328.8 77.1936 52999.2 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 1523.3431 3467.6209 4599.2407 962.9381 -44.6996 -2122.0448 0.0000 11049.6634 0.0000 19436.0619 0.0000 19436.0619 19436.0619 0.0000 LINE MINIMIZER BRACKET: DX 2.03728e-05 0.000884029 DU -0.0110571 23.6389 DUDX -1163.07 77.1936 52999.2 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 1523.3067 3467.5491 4599.3608 962.9283 -44.7006 -2122.0801 0.0000 11049.6867 0.0000 19436.0508 0.0000 19436.0508 19436.0508 0.0000 LINE MINIMIZER BRACKET: DX 1.83355e-05 2.03728e-06 DU -0.0110855 2.8427e-05 DUDX -1163.07 -46.8222 77.1936 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 1523.3052 3467.5461 4599.3663 962.9279 -44.7006 -2122.0816 0.0000 11049.6876 0.0000 19436.0508 0.0000 19436.0508 19436.0508 0.0000 LINE MINIMIZER BRACKET: DX 7.8477e-07 1.25251e-06 DU -2.28246e-05 5.12516e-05 DUDX -46.8222 0.949619 77.1936 LINE MINIMIZER REDUCING GRADIENT FROM 17402.2 TO 17.4022 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 1527.4238 3466.4999 4615.4346 963.1585 -44.7251 -2124.1817 0.0000 11051.0711 0.0000 19454.6812 0.0000 19454.6812 19454.6812 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000763844 DU 0 18.6304 DUDX -17402.2 -17402.2 66883.5 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 1523.7440 3467.1468 4598.3024 962.7704 -44.7060 -2122.6111 0.0000 11049.9751 0.0000 19434.6215 0.0000 19434.6215 19434.6215 0.0000 LINE MINIMIZER BRACKET: DX 0.00015903 0.000604813 DU -1.4293 20.0597 DUDX -17402.2 -458.349 66883.5 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 1523.9683 3467.0203 4598.4899 962.7384 -44.7081 -2122.7998 0.0000 11050.0845 0.0000 19434.7935 0.0000 19434.7935 19434.7935 0.0000 LINE MINIMIZER BRACKET: DX 0.00015903 6.04813e-05 DU -1.4293 0.172015 DUDX -17402.2 -458.349 6161.75 PRESSURE: 940 0 0 0 0 0 0 0 0 0 GPRESSURE: 940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 940 1523.7650 3467.1335 4598.3062 962.7665 -44.7063 -2122.6303 0.0000 11049.9860 0.0000 19434.6207 0.0000 19434.6207 19434.6207 0.0000 LINE MINIMIZER BRACKET: DX 6.04813e-06 5.44332e-05 DU -0.000775787 0.172791 DUDX -458.349 199.428 6161.75 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 1523.7586 3467.1375 4598.3047 962.7677 -44.7062 -2122.6244 0.0000 11049.9827 0.0000 19434.6205 0.0000 19434.6205 19434.6205 0.0000 LINE MINIMIZER BRACKET: DX 4.20776e-06 1.84037e-06 DU -0.000946176 0.000170389 DUDX -458.349 -0.82607 199.428 LINE MINIMIZER REDUCING GRADIENT FROM 15661.7 TO 15.6617 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 1528.7815 3466.7158 4610.6412 963.6738 -44.7305 -2128.0538 0.0000 11051.3782 0.0000 19448.4061 0.0000 19448.4061 19448.4061 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000841816 DU 0 13.7856 DUDX -15661.7 -15661.7 48157.4 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 1524.4835 3466.7880 4597.4316 962.7421 -44.7125 -2124.0410 0.0000 11050.3231 0.0000 19433.0149 0.0000 19433.0149 19433.0149 0.0000 LINE MINIMIZER BRACKET: DX 0.000205762 0.000636055 DU -1.60564 15.3912 DUDX -15661.7 51.2552 48157.4 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 1524.3965 3466.8158 4597.4050 962.7375 -44.7119 -2123.9020 0.0000 11050.2890 0.0000 19433.0300 0.0000 19433.0300 19433.0300 0.0000 LINE MINIMIZER BRACKET: DX 2.05762e-05 0.000636055 DU -0.0150562 15.3912 DUDX -1518.86 51.2552 48157.4 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 1524.4747 3466.7907 4597.4278 962.7416 -44.7124 -2124.0271 0.0000 11050.3197 0.0000 19433.0149 0.0000 19433.0149 19433.0149 0.0000 LINE MINIMIZER BRACKET: DX 2.05762e-06 0.000636055 DU -1.05458e-05 15.3912 DUDX -105.739 51.2552 48157.4 LINE MINIMIZER REDUCING GRADIENT FROM 14619 TO 14.619 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 1528.2698 3465.8389 4611.8988 964.1526 -44.7318 -2127.3880 0.0000 11051.7224 0.0000 19449.7628 0.0000 19449.7628 19449.7628 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000901483 DU 0 16.7479 DUDX -14619 -14619 51266.1 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 1524.8895 3466.4009 4596.4100 962.8332 -44.7171 -2124.8761 0.0000 11050.6279 0.0000 19431.5683 0.0000 19431.5683 19431.5683 0.0000 LINE MINIMIZER BRACKET: DX 0.000198493 0.00070299 DU -1.44661 18.1945 DUDX -14619 54.6363 51266.1 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 1524.8374 3466.4353 4596.4041 962.8185 -44.7166 -2124.7940 0.0000 11050.5971 0.0000 19431.5818 0.0000 19431.5818 19431.5818 0.0000 LINE MINIMIZER BRACKET: DX 1.98493e-05 0.00070299 DU -0.0135063 18.1945 DUDX -1415.57 54.6363 51266.1 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 1524.8842 3466.4043 4596.4083 962.8317 -44.7170 -2124.8679 0.0000 11050.6248 0.0000 19431.5683 0.0000 19431.5683 19431.5683 0.0000 LINE MINIMIZER BRACKET: DX 1.98493e-06 0.00070299 DU -4.3154e-05 18.1945 DUDX -92.4046 54.6363 51266.1 PRESSURE: 950 0 0 0 0 0 0 0 0 0 GPRESSURE: 950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 950 1524.8876 3466.4021 4596.4093 962.8327 -44.7170 -2124.8732 0.0000 11050.6268 0.0000 19431.5683 0.0000 19431.5683 19431.5683 0.0000 LINE MINIMIZER BRACKET: DX 1.27497e-06 7.09959e-07 DU -6.77516e-05 2.45977e-05 DUDX -92.4046 2.04302 54.6363 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 18097.8 TO 18.0978 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 1524.3267 3455.0990 4770.3337 974.4718 -44.7570 -2116.0994 0.0000 11050.6396 0.0000 19614.0144 0.0000 19614.0144 19614.0144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127069 DU 0 182.446 DUDX -18097.8 -18097.8 268296 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 1524.3671 3465.2999 4597.2138 963.2045 -44.7210 -2124.2349 0.0000 11050.6280 0.0000 19431.7574 0.0000 19431.7574 19431.7574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000127069 DU 0 0.189152 DUDX -18097.8 -18097.8 20752.6 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 1524.6346 3465.8954 4596.2086 962.9794 -44.7189 -2124.5849 0.0000 11050.6273 0.0000 19431.0416 0.0000 19431.0416 19431.0416 0.0000 LINE MINIMIZER BRACKET: DX 5.87056e-05 6.8363e-05 DU -0.526662 0.715814 DUDX -18097.8 90.7827 20752.6 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 1524.6590 3465.9463 4596.1840 962.9628 -44.7187 -2124.6143 0.0000 11050.6273 0.0000 19431.0464 0.0000 19431.0464 19431.0464 0.0000 LINE MINIMIZER BRACKET: DX 5.87056e-06 6.8363e-05 DU -0.0047538 0.715814 DUDX -1710.35 90.7827 20752.6 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 1524.6371 3465.9005 4596.2057 962.9778 -44.7189 -2124.5879 0.0000 11050.6273 0.0000 19431.0416 0.0000 19431.0416 19431.0416 0.0000 LINE MINIMIZER BRACKET: DX 5.28351e-06 5.87056e-07 DU -0.00476821 1.44096e-05 DUDX -1710.35 -89.1468 90.7827 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 1524.6361 3465.8985 4596.2068 962.9784 -44.7189 -2124.5867 0.0000 11050.6273 0.0000 19431.0416 0.0000 19431.0416 19431.0416 0.0000 LINE MINIMIZER BRACKET: DX 2.30157e-07 3.56899e-07 DU -7.34549e-06 2.17551e-05 DUDX -89.1468 -18.6 90.7827 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 1524.6359 3465.8981 4596.2070 962.9785 -44.7189 -2124.5865 0.0000 11050.6273 0.0000 19431.0416 0.0000 19431.0416 19431.0416 0.0000 LINE MINIMIZER BRACKET: DX 2.30157e-07 4.17212e-08 DU -7.34549e-06 5.68708e-06 DUDX -89.1468 -18.6 -5.81249 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 1524.6361 3465.8985 4596.2068 962.9784 -44.7189 -2124.5867 0.0000 11050.6273 0.0000 19431.0416 0.0000 19431.0416 19431.0416 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3260.66 TO 3.26066 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 1664.0168 3516.8010 5411.8070 1023.0176 -44.7806 -2053.7125 0.0000 11050.8158 0.0000 20567.9652 0.0000 20567.9652 20567.9652 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0121767 DU 0 1136.92 DUDX -3260.66 -3260.66 184223 PRESSURE: 960 0 0 0 0 0 0 0 0 0 GPRESSURE: 960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 960 1522.0562 3464.6027 4603.1644 963.2556 -44.7247 -2119.5488 0.0000 11050.6451 0.0000 19439.4506 0.0000 19439.4506 19439.4506 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121767 DU 0 8.40897 DUDX -3260.66 -3260.66 17041.7 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 1523.9759 3465.5968 4596.1161 962.9329 -44.7198 -2123.8080 0.0000 11050.6302 0.0000 19430.7240 0.0000 19430.7240 19430.7240 0.0000 LINE MINIMIZER BRACKET: DX 0.000195271 0.0010224 DU -0.317598 8.72656 DUDX -3260.66 6.85135 17041.7 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 1524.0377 3465.6253 4596.1044 962.9359 -44.7197 -2123.8864 0.0000 11050.6299 0.0000 19430.7270 0.0000 19430.7270 19430.7270 0.0000 LINE MINIMIZER BRACKET: DX 1.95271e-05 0.0010224 DU -0.003047 8.72656 DUDX -319.721 6.85135 17041.7 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 1523.9820 3465.5996 4596.1147 962.9332 -44.7198 -2123.8158 0.0000 11050.6302 0.0000 19430.7240 0.0000 19430.7240 19430.7240 0.0000 LINE MINIMIZER BRACKET: DX 1.95271e-06 0.0010224 DU -3.31364e-05 8.72656 DUDX -25.8041 6.85135 17041.7 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 1523.9767 3465.5972 4596.1159 962.9329 -44.7198 -2123.8091 0.0000 11050.6302 0.0000 19430.7240 0.0000 19430.7240 19430.7240 0.0000 LINE MINIMIZER BRACKET: DX 2.8082e-07 0.0010224 DU -4.62068e-06 8.72656 DUDX 2.15518 6.85135 17041.7 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 1523.9759 3465.5968 4596.1161 962.9329 -44.7198 -2123.8080 0.0000 11050.6302 0.0000 19430.7240 0.0000 19430.7240 19430.7240 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3334.74 TO 3.33474 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 1595.3355 3504.7893 4858.3970 977.3778 -44.7712 -2108.7938 0.0000 11050.8567 0.0000 19833.1913 0.0000 19833.1913 19833.1913 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00665396 DU 0 402.467 DUDX -3334.74 -3334.74 125427 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 1522.4188 3466.1935 4598.1306 962.8859 -44.7248 -2123.0450 0.0000 11050.6524 0.0000 19432.5113 0.0000 19432.5113 19432.5113 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000665396 DU 0 1.78734 DUDX -3334.74 -3334.74 8790.33 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 1523.3518 3465.6864 4596.1846 962.8891 -44.7212 -2123.6133 0.0000 11050.6363 0.0000 19430.4137 0.0000 19430.4137 19430.4137 0.0000 LINE MINIMIZER BRACKET: DX 0.000184269 0.000481127 DU -0.310271 2.09761 DUDX -3334.74 -26.7069 8790.33 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 1523.2132 3465.7194 4596.2633 962.8815 -44.7215 -2123.5604 0.0000 11050.6379 0.0000 19430.4333 0.0000 19430.4333 19430.4333 0.0000 LINE MINIMIZER BRACKET: DX 0.000184269 4.81127e-05 DU -0.310271 0.0196134 DUDX -3334.74 -26.7069 843.199 PRESSURE: 970 0 0 0 0 0 0 0 0 0 GPRESSURE: 970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 970 1523.3375 3465.6895 4596.1913 962.8883 -44.7212 -2123.6081 0.0000 11050.6365 0.0000 19430.4138 0.0000 19430.4138 19430.4138 0.0000 LINE MINIMIZER BRACKET: DX 0.000184269 4.81127e-06 DU -0.310271 7.71612e-05 DUDX -3334.74 -26.7069 60.1676 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 1523.3473 3465.6874 4596.1867 962.8888 -44.7212 -2123.6117 0.0000 11050.6364 0.0000 19430.4137 0.0000 19430.4137 19430.4137 0.0000 LINE MINIMIZER BRACKET: DX 1.50305e-06 3.30822e-06 DU -2.89432e-05 0.000106104 DUDX -26.7069 0.430082 60.1676 LINE MINIMIZER REDUCING GRADIENT FROM 3246.83 TO 3.24683 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 1665.9650 3533.4510 4927.0489 997.9683 -44.6660 -2115.3319 0.0000 11051.0588 0.0000 20015.4941 0.0000 20015.4941 20015.4941 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00845821 DU 0 585.08 DUDX -3246.83 -3246.83 136973 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 1525.5722 3466.4033 4596.0691 964.0033 -44.7156 -2123.9604 0.0000 11050.6779 0.0000 19434.0499 0.0000 19434.0499 19434.0499 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000845821 DU 0 3.63623 DUDX -3246.83 -3246.83 11825.3 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 1523.6008 3465.7284 4595.4896 963.0822 -44.7200 -2123.7075 0.0000 11050.6453 0.0000 19430.1188 0.0000 19430.1188 19430.1188 0.0000 LINE MINIMIZER BRACKET: DX 0.000181969 0.000663852 DU -0.294883 3.93112 DUDX -3246.83 5.15262 11825.3 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 1523.5699 3465.7215 4595.5427 963.0617 -44.7201 -2123.6985 0.0000 11050.6444 0.0000 19430.1217 0.0000 19430.1217 19430.1217 0.0000 LINE MINIMIZER BRACKET: DX 1.81969e-05 0.000663852 DU -0.00287013 3.93112 DUDX -319.857 5.15262 11825.3 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 1523.5977 3465.7277 4595.4948 963.0802 -44.7200 -2123.7066 0.0000 11050.6452 0.0000 19430.1188 0.0000 19430.1188 19430.1188 0.0000 LINE MINIMIZER BRACKET: DX 1.81969e-06 0.000663852 DU -2.23504e-05 3.93112 DUDX -27.3464 5.15262 11825.3 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 1523.6004 3465.7283 4595.4904 963.0819 -44.7200 -2123.7074 0.0000 11050.6453 0.0000 19430.1188 0.0000 19430.1188 19430.1188 0.0000 LINE MINIMIZER BRACKET: DX 1.5508e-06 2.68887e-07 DU -2.36485e-05 1.29811e-06 DUDX -27.3464 0.350428 5.15262 LINE MINIMIZER REDUCING GRADIENT FROM 2408.67 TO 2.40867 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 1665.3865 3552.2827 4958.4996 994.9444 -44.6481 -2161.8821 0.0000 11051.3067 0.0000 20015.8897 0.0000 20015.8897 20015.8897 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0116956 DU 0 585.771 DUDX -2408.67 -2408.67 101284 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 1527.9212 3466.5965 4598.7933 963.2276 -44.7126 -2129.0014 0.0000 11050.7104 0.0000 19433.5351 0.0000 19433.5351 19433.5351 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116956 DU 0 3.41628 DUDX -2408.67 -2408.67 8247.41 PRESSURE: 980 0 0 0 0 0 0 0 0 0 GPRESSURE: 980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 980 1524.3854 3465.7733 4595.5786 963.0548 -44.7183 -2124.9331 0.0000 11050.6600 0.0000 19429.8007 0.0000 19429.8007 19429.8007 0.0000 LINE MINIMIZER BRACKET: DX 0.000264283 0.000905276 DU -0.318155 3.73444 DUDX -2408.67 0.857929 8247.41 LINE MINIMIZER REDUCING GRADIENT FROM 2111.15 TO 2.11115 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 1604.6251 3497.7197 4904.8948 993.4130 -44.7522 -2122.5772 0.0000 11051.2793 0.0000 19884.6025 0.0000 19884.6025 19884.6025 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102979 DU 0 454.802 DUDX -2111.15 -2111.15 88010.8 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 1525.3830 3463.9004 4599.2642 963.8708 -44.7216 -2125.7794 0.0000 11050.7212 0.0000 19432.6386 0.0000 19432.6386 19432.6386 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102979 DU 0 2.83792 DUDX -2111.15 -2111.15 7603.74 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 1524.4690 3465.2719 4595.8183 963.1893 -44.7190 -2125.1371 0.0000 11050.6732 0.0000 19429.5655 0.0000 19429.5655 19429.5655 0.0000 LINE MINIMIZER BRACKET: DX 0.000223346 0.000806443 DU -0.235147 3.07306 DUDX -2111.15 5.03275 7603.74 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 1524.4573 3465.3196 4595.7803 963.1748 -44.7189 -2125.1172 0.0000 11050.6719 0.0000 19429.5678 0.0000 19429.5678 19429.5678 0.0000 LINE MINIMIZER BRACKET: DX 2.23346e-05 0.000806443 DU -0.0022576 3.07306 DUDX -206.398 5.03275 7603.74 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 1524.4678 3465.2766 4595.8144 963.1879 -44.7190 -2125.1351 0.0000 11050.6731 0.0000 19429.5656 0.0000 19429.5656 19429.5656 0.0000 LINE MINIMIZER BRACKET: DX 2.23346e-06 0.000806443 DU -5.34116e-05 3.07306 DUDX -16.1084 5.03275 7603.74 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 1524.4688 3465.2723 4595.8179 963.1892 -44.7190 -2125.1369 0.0000 11050.6732 0.0000 19429.5655 0.0000 19429.5655 19429.5655 0.0000 LINE MINIMIZER BRACKET: DX 2.23346e-07 0.000806443 DU -1.10529e-05 3.07306 DUDX 2.91866 5.03275 7603.74 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 1524.4690 3465.2719 4595.8183 963.1893 -44.7190 -2125.1371 0.0000 11050.6732 0.0000 19429.5655 0.0000 19429.5655 19429.5655 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2992.59 TO 2.99259 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 1570.9027 3514.3234 4857.8007 976.2573 -44.6860 -2103.7565 0.0000 11051.3401 0.0000 19822.1817 0.0000 19822.1817 19822.1817 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00660092 DU 0 392.616 DUDX -2992.59 -2992.59 118587 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 1523.4968 3465.8641 4597.5094 962.7278 -44.7156 -2123.8458 0.0000 11050.7393 0.0000 19431.7761 0.0000 19431.7761 19431.7761 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000660092 DU 0 2.2106 DUDX -2992.59 -2992.59 9737.79 PRESSURE: 990 0 0 0 0 0 0 0 0 0 GPRESSURE: 990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 990 1524.1269 3465.3251 4595.7129 963.0448 -44.7182 -2124.8492 0.0000 11050.6888 0.0000 19429.3311 0.0000 19429.3311 19429.3311 0.0000 LINE MINIMIZER BRACKET: DX 0.00015575 0.000504342 DU -0.234416 2.44502 DUDX -2992.59 -14.9776 9737.79 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 1524.0310 3465.3538 4595.7451 963.0027 -44.7179 -2124.7537 0.0000 11050.6939 0.0000 19429.3548 0.0000 19429.3548 19429.3548 0.0000 LINE MINIMIZER BRACKET: DX 0.00015575 5.04342e-05 DU -0.234416 0.02366 DUDX -2992.59 -14.9776 952.85 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 1524.1170 3465.3277 4595.7147 963.0405 -44.7182 -2124.8397 0.0000 11050.6893 0.0000 19429.3313 0.0000 19429.3313 19429.3313 0.0000 LINE MINIMIZER BRACKET: DX 0.00015575 5.04342e-06 DU -0.234416 0.000173261 DUDX -2992.59 -14.9776 81.7264 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 1524.1254 3465.3255 4595.7132 963.0441 -44.7182 -2124.8477 0.0000 11050.6889 0.0000 19429.3311 0.0000 19429.3311 19429.3311 0.0000 LINE MINIMIZER BRACKET: DX 7.65622e-07 4.2778e-06 DU -9.07668e-06 0.000182337 DUDX -14.9776 -0.298502 81.7264 LINE MINIMIZER REDUCING GRADIENT FROM 2810.59 TO 2.81059 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 1548.2355 3499.0103 4786.0353 977.7745 -44.7190 -2106.1590 0.0000 11051.3398 0.0000 19711.5174 0.0000 19711.5174 19711.5174 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00598142 DU 0 282.186 DUDX -2810.59 -2810.59 94015 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 1522.4976 3465.5946 4596.9772 963.2857 -44.7183 -2123.5774 0.0000 11050.7535 0.0000 19430.8129 0.0000 19430.8129 19430.8129 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000598142 DU 0 1.48177 DUDX -2810.59 -2810.59 7743.76 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 1523.6054 3465.3300 4595.6273 963.0808 -44.7182 -2124.5230 0.0000 11050.7060 0.0000 19429.1083 0.0000 19429.1083 19429.1083 0.0000 LINE MINIMIZER BRACKET: DX 0.000158961 0.000439181 DU -0.222762 1.70453 DUDX -2810.59 6.53307 7743.76 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 1523.6546 3465.3274 4595.6221 963.0762 -44.7182 -2124.5559 0.0000 11050.7044 0.0000 19429.1105 0.0000 19429.1105 19429.1105 0.0000 LINE MINIMIZER BRACKET: DX 1.58961e-05 0.000439181 DU -0.00216035 1.70453 DUDX -274.818 6.53307 7743.76 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 1523.6103 3465.3297 4595.6266 963.0803 -44.7182 -2124.5263 0.0000 11050.7059 0.0000 19429.1083 0.0000 19429.1083 19429.1083 0.0000 LINE MINIMIZER BRACKET: DX 1.58961e-06 0.000439181 DU -1.16546e-05 1.70453 DUDX -21.5983 6.53307 7743.76 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 1523.6066 3465.3300 4595.6271 963.0807 -44.7182 -2124.5238 0.0000 11050.7060 0.0000 19429.1083 0.0000 19429.1083 19429.1083 0.0000 LINE MINIMIZER BRACKET: DX 3.74511e-07 0.000439181 DU -9.71802e-06 1.70453 DUDX -0.0945972 6.53307 7743.76 LINE MINIMIZER REDUCING GRADIENT FROM 2533.33 TO 2.53333 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 31.0768, 0.0310212/step Wall: 31.2102, 0.0311537/step, 0.0086538 hours remaining, 93.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1610.5436 3511.8294 4870.1540 1007.6870 -44.6847 -2096.6329 0.0000 11051.6263 0.0000 19910.5227 0.0000 19910.5227 19910.5227 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0 0.00878978 DU 0 481.414 DUDX -2533.33 -2533.33 109232 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 93.891 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.000 seconds, 93.891 MB of memory in use PRESSURE: 1001 0 0 0 0 0 0 0 0 0 GPRESSURE: 1001 0 0 0 0 0 0 0 0 0 ENERGY: 1001 1524.0278 3464.2409 4595.7169 965.0451 -44.7152 -2122.9216 0.0000 11050.7971 0.0000 19432.1911 0.0000 19432.1911 19432.1911 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000878978 DU 0 3.08274 DUDX -2533.33 -2533.33 9514.73 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 1523.5422 3464.9967 4595.0938 963.4449 -44.7176 -2124.2093 0.0000 11050.7251 0.0000 19428.8758 0.0000 19428.8758 19428.8758 0.0000 LINE MINIMIZER BRACKET: DX 0.000184317 0.000694661 DU -0.232506 3.31525 DUDX -2533.33 9.01036 9514.73 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 1523.5450 3465.0275 4595.1338 963.4073 -44.7177 -2124.2413 0.0000 11050.7232 0.0000 19428.8780 0.0000 19428.8780 19428.8780 0.0000 LINE MINIMIZER BRACKET: DX 1.84317e-05 0.000694661 DU -0.00214224 3.31525 DUDX -244.877 9.01036 9514.73 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 1523.5425 3464.9998 4595.0977 963.4411 -44.7176 -2124.2125 0.0000 11050.7249 0.0000 19428.8758 0.0000 19428.8758 19428.8758 0.0000 LINE MINIMIZER BRACKET: DX 1.65885e-05 1.84317e-06 DU -0.00216293 2.06874e-05 DUDX -244.877 -16.3748 9.01036 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 1523.5424 3464.9989 4595.0965 963.4422 -44.7176 -2124.2116 0.0000 11050.7250 0.0000 19428.8758 0.0000 19428.8758 19428.8758 0.0000 LINE MINIMIZER BRACKET: DX 1.65885e-05 5.46795e-07 DU -0.00216293 9.29107e-07 DUDX -244.877 -16.3748 -8.84394 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 1523.5425 3464.9998 4595.0977 963.4411 -44.7176 -2124.2125 0.0000 11050.7249 0.0000 19428.8758 0.0000 19428.8758 19428.8758 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1812.99 TO 1.81299 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 1645.0583 3522.7481 4876.7276 983.0716 -44.7127 -2135.7149 0.0000 11051.6970 0.0000 19898.8749 0.0000 19898.8749 19898.8749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0119904 DU 0 469.999 DUDX -1812.99 -1812.99 80059.7 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 1525.6666 3465.0914 4598.0914 963.2415 -44.7173 -2126.5856 0.0000 11050.8209 0.0000 19431.6090 0.0000 19431.6090 19431.6090 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119904 DU 0 2.73316 DUDX -1812.99 -1812.99 6375.73 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 1523.8209 3464.9110 4595.2806 963.3558 -44.7175 -2124.7621 0.0000 11050.7461 0.0000 19428.6349 0.0000 19428.6349 19428.6349 0.0000 LINE MINIMIZER BRACKET: DX 0.000265594 0.00093345 DU -0.240937 2.9741 DUDX -1812.99 -1.17465 6375.73 LINE MINIMIZER REDUCING GRADIENT FROM 1416.07 TO 1.41607 PRESSURE: 1010 0 0 0 0 0 0 0 0 0 GPRESSURE: 1010 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1010 1601.5832 3509.0951 4848.2641 987.1874 -44.7894 -2118.5580 0.0000 11051.7259 0.0000 19834.5084 0.0000 19834.5084 19834.5084 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0140434 DU 0 405.874 DUDX -1416.07 -1416.07 58562.3 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 1524.0912 3465.0244 4596.9749 963.7443 -44.7249 -2124.9664 0.0000 11050.8430 0.0000 19430.9866 0.0000 19430.9866 19430.9866 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140434 DU 0 2.35172 DUDX -1416.07 -1416.07 4759.16 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 1523.7354 3464.8526 4595.1897 963.4056 -44.7192 -2124.8249 0.0000 11050.7683 0.0000 19428.4074 0.0000 19428.4074 19428.4074 0.0000 LINE MINIMIZER BRACKET: DX 0.000321717 0.00108263 DU -0.227446 2.57917 DUDX -1416.07 1.80967 4759.16 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 1523.7400 3464.8562 4595.1859 963.3996 -44.7190 -2124.8190 0.0000 11050.7661 0.0000 19428.4097 0.0000 19428.4097 19428.4097 0.0000 LINE MINIMIZER BRACKET: DX 3.21717e-05 0.00108263 DU -0.00223021 2.57917 DUDX -139.894 1.80967 4759.16 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 1523.7358 3464.8530 4595.1892 963.4050 -44.7192 -2124.8243 0.0000 11050.7681 0.0000 19428.4075 0.0000 19428.4075 19428.4075 0.0000 LINE MINIMIZER BRACKET: DX 3.21717e-06 0.00108263 DU -2.89443e-05 2.57917 DUDX -12.3598 1.80967 4759.16 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 1523.7354 3464.8527 4595.1896 963.4055 -44.7192 -2124.8248 0.0000 11050.7683 0.0000 19428.4074 0.0000 19428.4074 19428.4074 0.0000 LINE MINIMIZER BRACKET: DX 2.89545e-06 3.21717e-07 DU -2.94337e-05 4.89475e-07 DUDX -12.3598 0.392727 1.80967 LINE MINIMIZER REDUCING GRADIENT FROM 2518.73 TO 2.51873 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 1548.2507 3497.9855 4919.2404 977.4297 -44.6978 -2109.3536 0.0000 11051.6490 0.0000 19840.5039 0.0000 19840.5039 19840.5039 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0075494 DU 0 412.096 DUDX -2518.73 -2518.73 102804 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 1522.2669 3465.8440 4598.1234 963.0749 -44.7173 -2124.1972 0.0000 11050.8555 0.0000 19431.2502 0.0000 19431.2502 19431.2502 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00075494 DU 0 2.84274 DUDX -2518.73 -2518.73 10076.3 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 1523.3720 3465.0112 4595.1751 963.3061 -44.7188 -2124.7153 0.0000 11050.7858 0.0000 19428.2160 0.0000 19428.2160 19428.2160 0.0000 LINE MINIMIZER BRACKET: DX 0.00015129 0.00060365 DU -0.191423 3.03416 DUDX -2518.73 -10.1577 10076.3 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 1523.2366 3465.0801 4595.2531 963.2711 -44.7187 -2124.6693 0.0000 11050.7927 0.0000 19428.2457 0.0000 19428.2457 19428.2457 0.0000 LINE MINIMIZER BRACKET: DX 0.00015129 6.0365e-05 DU -0.191423 0.029666 DUDX -2518.73 -10.1577 993.551 PRESSURE: 1020 0 0 0 0 0 0 0 0 0 GPRESSURE: 1020 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1020 1523.3582 3465.0180 4595.1807 963.3025 -44.7188 -2124.7107 0.0000 11050.7864 0.0000 19428.2162 0.0000 19428.2162 19428.2162 0.0000 LINE MINIMIZER BRACKET: DX 0.00015129 6.0365e-06 DU -0.191423 0.000217001 DUDX -2518.73 -10.1577 90.1449 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 1523.3704 3465.0120 4595.1757 963.3057 -44.7188 -2124.7148 0.0000 11050.7858 0.0000 19428.2160 0.0000 19428.2160 19428.2160 0.0000 LINE MINIMIZER BRACKET: DX 6.64958e-07 5.37154e-06 DU -1.17925e-05 0.000228793 DUDX -10.1577 0.890511 90.1449 LINE MINIMIZER REDUCING GRADIENT FROM 2915.96 TO 2.91596 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 1543.9136 3479.4703 4794.5813 981.5115 -44.6945 -2104.6192 0.0000 11051.7494 0.0000 19701.9124 0.0000 19701.9124 19701.9124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00664008 DU 0 273.696 DUDX -2915.96 -2915.96 82575.9 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 1521.3930 3463.9074 4597.5529 963.8250 -44.7166 -2123.4607 0.0000 11050.8813 0.0000 19429.3823 0.0000 19429.3823 19429.3823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000664008 DU 0 1.16629 DUDX -2915.96 -2915.96 6403.38 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 1522.6575 3464.6070 4595.4585 963.4359 -44.7181 -2124.3414 0.0000 11050.8156 0.0000 19427.9150 0.0000 19427.9150 19427.9150 0.0000 LINE MINIMIZER BRACKET: DX 0.000207198 0.00045681 DU -0.300986 1.46728 DUDX -2915.96 8.32776 6403.38 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 1522.7249 3464.6451 4595.4113 963.4216 -44.7182 -2124.3794 0.0000 11050.8126 0.0000 19427.9178 0.0000 19427.9178 19427.9178 0.0000 LINE MINIMIZER BRACKET: DX 2.07198e-05 0.00045681 DU -0.00283666 1.46728 DUDX -283.463 8.32776 6403.38 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 1522.6642 3464.6108 4595.4536 963.4345 -44.7181 -2124.3452 0.0000 11050.8153 0.0000 19427.9150 0.0000 19427.9150 19427.9150 0.0000 LINE MINIMIZER BRACKET: DX 2.07198e-06 0.00045681 DU -2.55717e-05 1.46728 DUDX -20.8448 8.32776 6403.38 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 1522.6588 3464.6078 4595.4575 963.4356 -44.7181 -2124.3421 0.0000 11050.8155 0.0000 19427.9150 0.0000 19427.9150 19427.9150 0.0000 LINE MINIMIZER BRACKET: DX 1.65457e-06 4.17401e-07 DU -2.76414e-05 2.06976e-06 DUDX -20.8448 2.45103 8.32776 LINE MINIMIZER REDUCING GRADIENT FROM 3011.66 TO 3.01166 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 1559.2111 3481.8987 4778.0522 979.1429 -44.6178 -2108.1762 0.0000 11051.8276 0.0000 19697.3385 0.0000 19697.3385 19697.3385 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00639794 DU 0 269.423 DUDX -3011.66 -3011.66 83161 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 1522.6236 3463.9395 4595.8797 963.9196 -44.7083 -2123.4708 0.0000 11050.9158 0.0000 19429.0992 0.0000 19429.0992 19429.0992 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000639794 DU 0 1.1842 DUDX -3011.66 -3011.66 6679.59 PRESSURE: 1030 0 0 0 0 0 0 0 0 0 GPRESSURE: 1030 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1030 1522.5610 3464.3448 4595.1124 963.5580 -44.7151 -2124.0896 0.0000 11050.8466 0.0000 19427.6181 0.0000 19427.6181 19427.6181 0.0000 LINE MINIMIZER BRACKET: DX 0.00019813 0.000441664 DU -0.296913 1.48111 DUDX -3011.66 11.189 6679.59 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 1522.5672 3464.3688 4595.1275 963.5447 -44.7154 -2124.1155 0.0000 11050.8435 0.0000 19427.6208 0.0000 19427.6208 19427.6208 0.0000 LINE MINIMIZER BRACKET: DX 1.9813e-05 0.000441664 DU -0.00275691 1.48111 DUDX -290.219 11.189 6679.59 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 1522.5616 3464.3472 4595.1137 963.5567 -44.7151 -2124.0922 0.0000 11050.8463 0.0000 19427.6181 0.0000 19427.6181 19427.6181 0.0000 LINE MINIMIZER BRACKET: DX 1.9813e-06 0.000441664 DU -4.97661e-06 1.48111 DUDX -18.943 11.189 6679.59 LINE MINIMIZER REDUCING GRADIENT FROM 3993.24 TO 3.99324 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 1559.3335 3490.9274 4746.7991 970.4003 -44.6726 -2138.8861 0.0000 11051.8867 0.0000 19635.7883 0.0000 19635.7883 19635.7883 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00467686 DU 0 208.17 DUDX -3993.24 -3993.24 92087.6 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 1523.1788 3464.9113 4596.6230 963.2218 -44.7111 -2126.1551 0.0000 11050.9494 0.0000 19428.0181 0.0000 19428.0181 19428.0181 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000467686 DU 0 0.39996 DUDX -3993.24 -3993.24 5711.73 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 1522.7341 3464.5231 4595.3671 963.3913 -44.7135 -2124.9576 0.0000 11050.8887 0.0000 19427.2331 0.0000 19427.2331 19427.2331 0.0000 LINE MINIMIZER BRACKET: DX 0.000192597 0.000275089 DU -0.384944 0.784904 DUDX -3993.24 -2.5977 5711.73 LINE MINIMIZER REDUCING GRADIENT FROM 2729.96 TO 2.72996 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 1563.0652 3480.7922 4709.5229 970.9227 -44.6891 -2131.9149 0.0000 11051.9533 0.0000 19599.6523 0.0000 19599.6523 19599.6523 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00646415 DU 0 172.419 DUDX -2729.96 -2729.96 56158.6 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 1524.1996 3464.2001 4595.5657 963.2597 -44.7113 -2126.1567 0.0000 11050.9943 0.0000 19427.3513 0.0000 19427.3513 19427.3513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000646415 DU 0 0.118182 DUDX -2729.96 -2729.96 3101.2 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 1523.3502 3464.3176 4595.1540 963.3053 -44.7125 -2125.5335 0.0000 11050.9382 0.0000 19426.8192 0.0000 19426.8192 19426.8192 0.0000 LINE MINIMIZER BRACKET: DX 0.000302921 0.000343494 DU -0.413904 0.532086 DUDX -2729.96 -1.55708 3101.2 LINE MINIMIZER REDUCING GRADIENT FROM 3551.37 TO 3.55137 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 1545.4654 3470.7244 4758.8274 975.9546 -44.7630 -2122.2304 0.0000 11052.0478 0.0000 19636.0263 0.0000 19636.0263 19636.0263 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00475112 DU 0 209.207 DUDX -3551.37 -3551.37 87897.7 PRESSURE: 1040 0 0 0 0 0 0 0 0 0 GPRESSURE: 1040 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1040 1522.9666 3463.2569 4597.1200 963.5938 -44.7178 -2125.7271 0.0000 11051.0483 0.0000 19427.5407 0.0000 19427.5407 19427.5407 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000475112 DU 0 0.721427 DUDX -3551.37 -3551.37 6560.95 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 1523.1505 3463.9036 4595.4420 963.3809 -44.7143 -2125.6146 0.0000 11050.9767 0.0000 19426.5248 0.0000 19426.5248 19426.5248 0.0000 LINE MINIMIZER BRACKET: DX 0.000166407 0.000308705 DU -0.294475 1.0159 DUDX -3551.37 8.80232 6560.95 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 1523.1673 3463.9429 4595.3937 963.3721 -44.7142 -2125.6071 0.0000 11050.9729 0.0000 19426.5276 0.0000 19426.5276 19426.5276 0.0000 LINE MINIMIZER BRACKET: DX 1.66407e-05 0.000308705 DU -0.00280288 1.0159 DUDX -346.368 8.80232 6560.95 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 1523.1521 3463.9075 4595.4370 963.3800 -44.7143 -2125.6139 0.0000 11050.9763 0.0000 19426.5248 0.0000 19426.5248 19426.5248 0.0000 LINE MINIMIZER BRACKET: DX 1.49766e-05 1.66407e-06 DU -0.00281406 1.11798e-05 DUDX -346.368 -26.706 8.80232 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 1523.1515 3463.9059 4595.4390 963.3804 -44.7143 -2125.6141 0.0000 11050.9765 0.0000 19426.5247 0.0000 19426.5247 19426.5247 0.0000 LINE MINIMIZER BRACKET: DX 6.64792e-07 9.99274e-07 DU -1.80778e-05 2.92577e-05 DUDX -26.706 -12.5202 8.80232 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 1523.1513 3463.9056 4595.4394 963.3805 -44.7143 -2125.6142 0.0000 11050.9765 0.0000 19426.5247 0.0000 19426.5247 19426.5247 0.0000 LINE MINIMIZER BRACKET: DX 6.64792e-07 1.49658e-07 DU -1.80778e-05 4.37409e-06 DUDX -26.706 -12.5202 -9.32677 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 1523.1515 3463.9059 4595.4390 963.3804 -44.7143 -2125.6141 0.0000 11050.9765 0.0000 19426.5247 0.0000 19426.5247 19426.5247 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3885.07 TO 3.88507 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 1533.9463 3478.0979 4725.2133 970.1859 -44.7309 -2110.6523 0.0000 11052.1100 0.0000 19604.1702 0.0000 19604.1702 19604.1702 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00413234 DU 0 177.645 DUDX -3885.07 -3885.07 86576.7 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 1521.9039 3463.7764 4596.1741 963.2080 -44.7163 -2124.5040 0.0000 11051.0891 0.0000 19426.9312 0.0000 19426.9312 19426.9312 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000413234 DU 0 0.406482 DUDX -3885.07 -3885.07 5860.35 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 1522.5915 3463.8133 4595.3864 963.2881 -44.7151 -2125.1814 0.0000 11051.0214 0.0000 19426.2041 0.0000 19426.2041 19426.2041 0.0000 LINE MINIMIZER BRACKET: DX 0.000164873 0.000248361 DU -0.320624 0.727107 DUDX -3885.07 -2.76625 5860.35 LINE MINIMIZER REDUCING GRADIENT FROM 3493.85 TO 3.49385 PRESSURE: 1050 0 0 0 0 0 0 0 0 0 GPRESSURE: 1050 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1050 1534.0227 3471.9373 4731.6051 970.0585 -44.7513 -2115.4919 0.0000 11052.1813 0.0000 19599.5618 0.0000 19599.5618 19599.5618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00433259 DU 0 173.358 DUDX -3493.85 -3493.85 81850.3 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 1521.5309 3463.2616 4596.8464 963.1938 -44.7190 -2124.6274 0.0000 11051.1366 0.0000 19426.6228 0.0000 19426.6228 19426.6228 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000433259 DU 0 0.418641 DUDX -3493.85 -3493.85 5415.96 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 1522.1178 3463.5612 4595.6242 963.2305 -44.7166 -2124.9754 0.0000 11051.0665 0.0000 19425.9081 0.0000 19425.9081 19425.9081 0.0000 LINE MINIMIZER BRACKET: DX 0.000169698 0.000263561 DU -0.296037 0.714678 DUDX -3493.85 3.32417 5415.96 LINE MINIMIZER REDUCING GRADIENT FROM 2925.85 TO 2.92585 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 1549.4629 3474.9195 4687.0840 969.4570 -44.6946 -2133.1618 0.0000 11052.2517 0.0000 19555.3187 0.0000 19555.3187 19555.3187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00484757 DU 0 129.411 DUDX -2925.85 -2925.85 56212 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 1522.6416 3463.3406 4596.4223 963.2026 -44.7147 -2126.1530 0.0000 11051.1843 0.0000 19425.9236 0.0000 19425.9236 19425.9236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000484757 DU 0 0.015542 DUDX -2925.85 -2925.85 2991.22 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 1522.3154 3463.4145 4595.7877 963.1986 -44.7157 -2125.5679 0.0000 11051.1247 0.0000 19425.5572 0.0000 19425.5572 19425.5572 0.0000 LINE MINIMIZER BRACKET: DX 0.000239751 0.000245006 DU -0.350831 0.366373 DUDX -2925.85 -0.40782 2991.22 LINE MINIMIZER REDUCING GRADIENT FROM 2420.57 TO 2.42057 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 1563.3826 3468.2637 4692.0617 977.6245 -44.6562 -2140.0607 0.0000 11052.3154 0.0000 19568.9311 0.0000 19568.9311 19568.9311 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00546819 DU 0 143.374 DUDX -2420.57 -2420.57 54403.2 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 1524.4393 3462.8760 4595.3789 963.9848 -44.7100 -2127.3993 0.0000 11051.2432 0.0000 19425.8129 0.0000 19425.8129 19425.8129 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000546819 DU 0 0.255679 DUDX -2420.57 -2420.57 3355.57 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 1523.1516 3463.1612 4595.3414 963.5103 -44.7133 -2126.3457 0.0000 11051.1743 0.0000 19425.2799 0.0000 19425.2799 19425.2799 0.0000 LINE MINIMIZER BRACKET: DX 0.000229146 0.000317673 DU -0.277336 0.533015 DUDX -2420.57 -0.0695131 3355.57 LINE MINIMIZER REDUCING GRADIENT FROM 3364.28 TO 3.36428 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 1551.4716 3480.3020 4698.5367 968.2345 -44.6315 -2144.1426 0.0000 11052.3771 0.0000 19562.1478 0.0000 19562.1478 19562.1478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0037612 DU 0 136.868 DUDX -3364.28 -3364.28 77411.9 PRESSURE: 1060 0 0 0 0 0 0 0 0 0 GPRESSURE: 1060 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1060 1524.3422 3463.9971 4595.5177 963.3465 -44.7053 -2128.3669 0.0000 11051.2940 0.0000 19425.4254 0.0000 19425.4254 19425.4254 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00037612 DU 0 0.145524 DUDX -3364.28 -3364.28 4175.7 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 1523.6403 3463.5114 4595.1631 963.4202 -44.7097 -2127.2588 0.0000 11051.2280 0.0000 19424.9946 0.0000 19424.9946 19424.9946 0.0000 LINE MINIMIZER BRACKET: DX 0.000168663 0.000207457 DU -0.285288 0.430812 DUDX -3364.28 -11.0863 4175.7 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 1523.7055 3463.5573 4595.1699 963.4110 -44.7093 -2127.3703 0.0000 11051.2346 0.0000 19424.9987 0.0000 19424.9987 19424.9987 0.0000 LINE MINIMIZER BRACKET: DX 0.000168663 2.07457e-05 DU -0.285288 0.00409436 DUDX -3364.28 -11.0863 404.5 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 1523.6468 3463.5160 4595.1635 963.4193 -44.7097 -2127.2699 0.0000 11051.2286 0.0000 19424.9946 0.0000 19424.9946 19424.9946 0.0000 LINE MINIMIZER BRACKET: DX 0.000168663 2.07457e-06 DU -0.285288 1.75828e-05 DUDX -3364.28 -11.0863 30.4413 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 1523.6422 3463.5127 4595.1632 963.4200 -44.7097 -2127.2619 0.0000 11051.2282 0.0000 19424.9946 0.0000 19424.9946 19424.9946 0.0000 LINE MINIMIZER BRACKET: DX 5.87867e-07 1.4867e-06 DU -5.62991e-06 2.32127e-05 DUDX -11.0863 0.68057 30.4413 LINE MINIMIZER REDUCING GRADIENT FROM 3291.28 TO 3.29128 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 1528.3881 3469.3461 4678.7357 966.2573 -44.6844 -2130.2467 0.0000 11052.4286 0.0000 19520.2246 0.0000 19520.2246 19520.2246 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0036936 DU 0 95.23 DUDX -3291.28 -3291.28 54654.3 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 1522.8281 3463.4404 4596.4936 963.2356 -44.7074 -2127.7893 0.0000 11051.3477 0.0000 19424.8486 0.0000 19424.8486 19424.8486 0.0000 LINE MINIMIZER BRACKET: DX 0.00036936 0.00332424 DU -0.146011 95.376 DUDX -3291.28 2505.65 54654.3 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 1523.1444 3463.4536 4595.7284 963.3028 -44.7084 -2127.5678 0.0000 11051.2961 0.0000 19424.6490 0.0000 19424.6490 19424.6490 0.0000 LINE MINIMIZER BRACKET: DX 0.000209846 0.000159514 DU -0.345661 0.199649 DUDX -3291.28 -1.54021 2505.65 LINE MINIMIZER REDUCING GRADIENT FROM 4720.39 TO 4.72039 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 1522.5825 3471.6998 4649.4581 965.3767 -44.6669 -2115.5547 0.0000 11052.4976 0.0000 19501.3930 0.0000 19501.3930 19501.3930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0025177 DU 0 76.744 DUDX -4720.39 -4720.39 65420.5 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 1521.9441 3463.7318 4595.3953 963.1520 -44.7046 -2126.5927 0.0000 11051.4157 0.0000 19424.3416 0.0000 19424.3416 19424.3416 0.0000 LINE MINIMIZER BRACKET: DX 0.00025177 0.00226593 DU -0.307377 77.0514 DUDX -4720.39 2286.57 65420.5 PRESSURE: 1070 0 0 0 0 0 0 0 0 0 GPRESSURE: 1070 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1070 1522.3074 3463.6278 4595.3655 963.1924 -44.7058 -2126.9160 0.0000 11051.3767 0.0000 19424.2479 0.0000 19424.2479 19424.2479 0.0000 LINE MINIMIZER BRACKET: DX 0.000169703 8.20668e-05 DU -0.401039 0.0936613 DUDX -4720.39 -2.49142 2286.57 LINE MINIMIZER REDUCING GRADIENT FROM 4717.1 TO 4.7171 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 1520.0821 3478.1075 4621.0317 963.5789 -44.6942 -2124.7685 0.0000 11052.6030 0.0000 19465.9405 0.0000 19465.9405 19465.9405 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247122 DU 0 41.6926 DUDX -4717.1 -4717.1 38632.9 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 1521.1819 3464.7117 4594.7623 962.9810 -44.7048 -2126.8361 0.0000 11051.5101 0.0000 19423.6061 0.0000 19423.6061 19423.6061 0.0000 LINE MINIMIZER BRACKET: DX 0.000269983 0.00220123 DU -0.641859 42.3344 DUDX -4717.1 -35.0385 38632.9 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 1520.4246 3465.6860 4594.8823 962.8545 -44.7040 -2126.7429 0.0000 11051.6190 0.0000 19424.0195 0.0000 19424.0195 19424.0195 0.0000 LINE MINIMIZER BRACKET: DX 0.000269983 0.000220123 DU -0.641859 0.413445 DUDX -4717.1 -35.0385 3793.21 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 1521.0997 3464.8055 4594.7495 962.9665 -44.7047 -2126.8279 0.0000 11051.5210 0.0000 19423.6095 0.0000 19423.6095 19423.6095 0.0000 LINE MINIMIZER BRACKET: DX 0.000269983 2.20123e-05 DU -0.641859 0.00344455 DUDX -4717.1 -35.0385 347.353 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 1521.1736 3464.7211 4594.7608 962.9795 -44.7048 -2126.8353 0.0000 11051.5112 0.0000 19423.6060 0.0000 19423.6060 19423.6060 0.0000 LINE MINIMIZER BRACKET: DX 2.20123e-06 1.98111e-05 DU -2.30198e-05 0.00346757 DUDX -35.0385 3.19627 347.353 LINE MINIMIZER REDUCING GRADIENT FROM 4954.12 TO 4.95412 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 1534.2521 3463.6651 4610.5351 968.9743 -44.6929 -2133.1500 0.0000 11052.7463 0.0000 19452.3300 0.0000 19452.3300 19452.3300 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00231586 DU 0 28.7239 DUDX -4954.12 -4954.12 29477.4 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 1522.2355 3464.0871 4593.8167 963.5664 -44.7035 -2127.8908 0.0000 11051.6868 0.0000 19422.7982 0.0000 19422.7982 19422.7982 0.0000 LINE MINIMIZER BRACKET: DX 0.000330496 0.00198536 DU -0.807877 29.5318 DUDX -4954.12 60.094 29477.4 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 1522.1173 3464.1432 4593.8622 963.5037 -44.7036 -2127.7876 0.0000 11051.6692 0.0000 19422.8044 0.0000 19422.8044 19422.8044 0.0000 LINE MINIMIZER BRACKET: DX 3.30496e-05 0.00198536 DU -0.00625097 29.5318 DUDX -439.942 60.094 29477.4 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 1522.2211 3464.0937 4593.8216 963.5588 -44.7035 -2127.8784 0.0000 11051.6847 0.0000 19422.7980 0.0000 19422.7980 19422.7980 0.0000 LINE MINIMIZER BRACKET: DX 2.90652e-05 3.9844e-06 DU -0.00637408 0.000123105 DUDX -439.942 -0.172864 60.094 LINE MINIMIZER REDUCING GRADIENT FROM 8555.64 TO 8.55564 PRESSURE: 1080 0 0 0 0 0 0 0 0 0 GPRESSURE: 1080 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1080 1531.6935 3461.5698 4642.9823 965.4100 -44.7120 -2138.8713 0.0000 11052.9376 0.0000 19471.0099 0.0000 19471.0099 19471.0099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015308 DU 0 48.2119 DUDX -8555.64 -8555.64 67986.2 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 1522.7301 3463.5516 4594.4166 963.5226 -44.7046 -2129.1809 0.0000 11051.8179 0.0000 19422.1534 0.0000 19422.1534 19422.1534 0.0000 LINE MINIMIZER BRACKET: DX 0.000163507 0.00136729 DU -0.644659 48.8565 DUDX -8555.64 633.703 67986.2 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 1522.6738 3463.6030 4594.3019 963.5237 -44.7045 -2129.0520 0.0000 11051.8046 0.0000 19422.1504 0.0000 19422.1504 19422.1504 0.0000 LINE MINIMIZER BRACKET: DX 0.000147156 1.63507e-05 DU -0.647594 0.00293501 DUDX -8555.64 -275.204 633.703 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 1522.6908 3463.5873 4594.3353 963.5233 -44.7046 -2129.0910 0.0000 11051.8087 0.0000 19422.1498 0.0000 19422.1498 19422.1498 0.0000 LINE MINIMIZER BRACKET: DX 4.94798e-06 1.14027e-05 DU -0.000672848 0.00360786 DUDX -275.204 0.086239 633.703 LINE MINIMIZER REDUCING GRADIENT FROM 10336.7 TO 10.3367 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 1528.4808 3465.6256 4615.2445 961.2598 -44.6806 -2131.9422 0.0000 11053.0703 0.0000 19447.0582 0.0000 19447.0582 19447.0582 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125817 DU 0 24.9085 DUDX -10336.7 -10336.7 49759.6 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 1522.9544 3463.5023 4594.1429 962.8545 -44.7009 -2129.7468 0.0000 11052.0243 0.0000 19421.0308 0.0000 19421.0308 19421.0308 0.0000 LINE MINIMIZER BRACKET: DX 0.00021579 0.00104238 DU -1.119 26.0275 DUDX -10336.7 -24.3852 49759.6 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 1523.1894 3463.5256 4594.6101 962.5732 -44.6990 -2130.0389 0.0000 11052.1285 0.0000 19421.2888 0.0000 19421.2888 19421.2888 0.0000 LINE MINIMIZER BRACKET: DX 0.00021579 0.000104238 DU -1.119 0.258015 DUDX -10336.7 -24.3852 4976.94 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 1522.9748 3463.5027 4594.1732 962.8251 -44.7007 -2129.7767 0.0000 11052.0347 0.0000 19421.0331 0.0000 19421.0331 19421.0331 0.0000 LINE MINIMIZER BRACKET: DX 0.00021579 1.04238e-05 DU -1.119 0.00234381 DUDX -10336.7 -24.3852 475.219 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 1522.9565 3463.5023 4594.1458 962.8515 -44.7008 -2129.7498 0.0000 11052.0253 0.0000 19421.0308 0.0000 19421.0308 19421.0308 0.0000 LINE MINIMIZER BRACKET: DX 0.00021579 1.04238e-06 DU -1.119 1.19989e-05 DUDX -10336.7 -24.3852 25.5697 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 1522.9551 3463.5023 4594.1439 962.8535 -44.7009 -2129.7478 0.0000 11052.0246 0.0000 19421.0308 0.0000 19421.0308 19421.0308 0.0000 LINE MINIMIZER BRACKET: DX 3.54055e-07 6.88322e-07 DU -3.49976e-06 1.54987e-05 DUDX -24.3852 -7.4176 25.5697 LINE MINIMIZER REDUCING GRADIENT FROM 10319.2 TO 10.3192 PRESSURE: 1090 0 0 0 0 0 0 0 0 0 GPRESSURE: 1090 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1090 1521.7557 3458.1868 4617.1497 965.2869 -44.6784 -2122.7727 0.0000 11053.2945 0.0000 19448.2224 0.0000 19448.2224 19448.2224 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125183 DU 0 27.1917 DUDX -10319.2 -10319.2 53227.7 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 1522.1420 3462.3066 4593.7690 963.0129 -44.6976 -2128.7584 0.0000 11052.2283 0.0000 19420.0028 0.0000 19420.0028 19420.0028 0.0000 LINE MINIMIZER BRACKET: DX 0.000201586 0.00105025 DU -1.028 28.2197 DUDX -10319.2 111.149 53227.7 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 1522.2127 3462.4203 4593.7347 962.9929 -44.6979 -2128.8596 0.0000 11052.2079 0.0000 19420.0110 0.0000 19420.0110 19420.0110 0.0000 LINE MINIMIZER BRACKET: DX 2.01586e-05 0.00105025 DU -0.00825415 28.2197 DUDX -929.386 111.149 53227.7 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 1522.1494 3462.3186 4593.7646 963.0107 -44.6977 -2128.7692 0.0000 11052.2262 0.0000 19420.0027 0.0000 19420.0027 19420.0027 0.0000 LINE MINIMIZER BRACKET: DX 1.80067e-05 2.15192e-06 DU -0.00836145 0.000107304 DUDX -929.386 0.101597 111.149 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 12208 TO 12.208 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 1525.2126 3471.8597 4853.1611 970.1065 -44.6616 -2131.1454 0.0000 11052.2711 0.0000 19696.8041 0.0000 19696.8041 19696.8041 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191382 DU 0 276.801 DUDX -12208 -12208 282748 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 1521.4707 3463.2048 4595.2962 962.5837 -44.6940 -2129.3429 0.0000 11052.2304 0.0000 19420.7489 0.0000 19420.7489 19420.7489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000191382 DU 0 0.746244 DUDX -12208 -12208 20200.1 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 1521.8669 3462.6529 4593.6831 962.8184 -44.6963 -2128.9961 0.0000 11052.2277 0.0000 19419.5565 0.0000 19419.5565 19419.5565 0.0000 LINE MINIMIZER BRACKET: DX 7.25263e-05 0.000118856 DU -0.446147 1.19239 DUDX -12208 -64.5858 20200.1 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 1521.8235 3462.7078 4593.7462 962.7904 -44.6960 -2129.0322 0.0000 11052.2280 0.0000 19419.5677 0.0000 19419.5677 19419.5677 0.0000 LINE MINIMIZER BRACKET: DX 7.25263e-05 1.18856e-05 DU -0.446147 0.0111734 DUDX -12208 -64.5858 1942.17 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 1521.8625 3462.6584 4593.6884 962.8155 -44.6962 -2128.9997 0.0000 11052.2278 0.0000 19419.5566 0.0000 19419.5566 19419.5566 0.0000 LINE MINIMIZER BRACKET: DX 7.25263e-05 1.18856e-06 DU -0.446147 4.80733e-05 DUDX -12208 -64.5858 135.883 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 1521.8655 3462.6546 4593.6847 962.8175 -44.6963 -2128.9972 0.0000 11052.2278 0.0000 19419.5565 0.0000 19419.5565 19419.5565 0.0000 LINE MINIMIZER BRACKET: DX 3.65431e-07 8.2313e-07 DU -8.83849e-06 5.69118e-05 DUDX -64.5858 -2.95523 135.883 LINE MINIMIZER REDUCING GRADIENT FROM 3619.32 TO 3.61932 PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1100 1580.0998 3476.3918 4812.1172 987.7726 -44.6655 -2116.0310 0.0000 11052.3589 0.0000 19748.0438 0.0000 19748.0438 19748.0438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00669681 DU 0 328.487 DUDX -3619.32 -3619.32 99422.1 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 1520.8604 3461.7389 4595.6331 963.5538 -44.6930 -2128.5718 0.0000 11052.2405 0.0000 19420.7619 0.0000 19420.7619 19420.7619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000669681 DU 0 1.20545 DUDX -3619.32 -3619.32 7213.32 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 1521.3619 3462.2924 4593.8182 963.0195 -44.6952 -2128.8768 0.0000 11052.2320 0.0000 19419.1521 0.0000 19419.1521 19419.1521 0.0000 LINE MINIMIZER BRACKET: DX 0.000223623 0.000446057 DU -0.404425 1.60987 DUDX -3619.32 1.76488 7213.32 LINE MINIMIZER REDUCING GRADIENT FROM 3820.77 TO 3.82077 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 1589.1355 3485.6959 4853.5470 981.2226 -44.6486 -2105.5514 0.0000 11052.3862 0.0000 19811.7872 0.0000 19811.7872 19811.7872 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00539097 DU 0 392.635 DUDX -3820.77 -3820.77 141183 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 1521.6476 3462.2963 4594.0075 963.4022 -44.6904 -2127.3403 0.0000 11052.2470 0.0000 19421.5700 0.0000 19421.5700 19421.5700 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000539097 DU 0 2.4179 DUDX -3820.77 -3820.77 12766.4 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 1521.3002 3462.2483 4593.2880 963.0763 -44.6941 -2128.5385 0.0000 11052.2355 0.0000 19418.9157 0.0000 19418.9157 19418.9157 0.0000 LINE MINIMIZER BRACKET: DX 0.000123995 0.000415102 DU -0.236357 2.65425 DUDX -3820.77 7.06331 12766.4 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 1521.3029 3462.2515 4593.3256 963.0698 -44.6942 -2128.5727 0.0000 11052.2351 0.0000 19418.9180 0.0000 19418.9180 19418.9180 0.0000 LINE MINIMIZER BRACKET: DX 1.23995e-05 0.000415102 DU -0.00228258 2.65425 DUDX -375.404 7.06331 12766.4 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 1521.3004 3462.2486 4593.2916 963.0757 -44.6941 -2128.5419 0.0000 11052.2355 0.0000 19418.9157 0.0000 19418.9157 19418.9157 0.0000 LINE MINIMIZER BRACKET: DX 1.23995e-06 0.000415102 DU -2.68534e-05 2.65425 DUDX -31.1802 7.06331 12766.4 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 1521.3002 3462.2484 4593.2885 963.0763 -44.6941 -2128.5389 0.0000 11052.2355 0.0000 19418.9157 0.0000 19418.9157 19418.9157 0.0000 LINE MINIMIZER BRACKET: DX 1.52474e-07 0.000415102 DU -3.11712e-06 2.65425 DUDX 2.36063 7.06331 12766.4 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 1521.3002 3462.2483 4593.2880 963.0763 -44.6941 -2128.5385 0.0000 11052.2355 0.0000 19418.9157 0.0000 19418.9157 19418.9157 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3068.13 TO 3.06813 PRESSURE: 1110 0 0 0 0 0 0 0 0 0 GPRESSURE: 1110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1110 1742.6209 3602.6733 5117.5773 990.3070 -44.7810 -2118.8195 0.0000 11052.7119 0.0000 20342.2899 0.0000 20342.2899 20342.2899 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0128835 DU 0 923.374 DUDX -3068.13 -3068.13 145493 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 1522.7639 3464.9056 4597.4396 961.5356 -44.7023 -2129.5926 0.0000 11052.2816 0.0000 19424.6314 0.0000 19424.6314 19424.6314 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128835 DU 0 5.71573 DUDX -3068.13 -3068.13 11944.5 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 1521.2267 3462.5852 4593.2565 962.6847 -44.6958 -2128.7908 0.0000 11052.2449 0.0000 19418.5115 0.0000 19418.5115 19418.5115 0.0000 LINE MINIMIZER BRACKET: DX 0.000263361 0.00102499 DU -0.404184 6.11991 DUDX -3068.13 -1.05451 11944.5 LINE MINIMIZER REDUCING GRADIENT FROM 2687.3 TO 2.6873 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 1619.8028 3509.8984 4851.5640 985.5966 -44.7050 -2130.0409 0.0000 11052.7318 0.0000 19844.8478 0.0000 19844.8478 19844.8478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102245 DU 0 426.336 DUDX -2687.3 -2687.3 85648.9 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 1523.2670 3460.9409 4596.0357 962.6555 -44.6965 -2130.1641 0.0000 11052.2928 0.0000 19420.3312 0.0000 19420.3312 19420.3312 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102245 DU 0 1.81971 DUDX -2687.3 -2687.3 6245.92 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 1521.6579 3461.9415 4593.5470 962.6218 -44.6960 -2129.2331 0.0000 11052.2593 0.0000 19418.0984 0.0000 19418.0984 19418.0984 0.0000 LINE MINIMIZER BRACKET: DX 0.000307542 0.000714903 DU -0.413171 2.23288 DUDX -2687.3 0.237244 6245.92 LINE MINIMIZER REDUCING GRADIENT FROM 2543.55 TO 2.54355 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 1595.7149 3500.9509 4783.7882 990.6351 -44.8143 -2119.1688 0.0000 11052.7873 0.0000 19759.8935 0.0000 19759.8935 19759.8935 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0087021 DU 0 341.795 DUDX -2543.55 -2543.55 79924.9 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 1522.8293 3461.3796 4593.4293 963.7019 -44.7077 -2129.2985 0.0000 11052.3115 0.0000 19419.6452 0.0000 19419.6452 19419.6452 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00087021 DU 0 1.54684 DUDX -2543.55 -2543.55 6085.39 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 1521.8577 3461.6735 4593.0444 962.8995 -44.6994 -2129.2770 0.0000 11052.2746 0.0000 19417.7733 0.0000 19417.7733 19417.7733 0.0000 LINE MINIMIZER BRACKET: DX 0.000256118 0.000614092 DU -0.325053 1.87189 DUDX -2543.55 4.23568 6085.39 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 1521.8323 3461.6965 4593.0771 962.8702 -44.6991 -2129.2735 0.0000 11052.2731 0.0000 19417.7765 0.0000 19417.7765 19417.7765 0.0000 LINE MINIMIZER BRACKET: DX 2.56118e-05 0.000614092 DU -0.00314222 1.87189 DUDX -250.258 4.23568 6085.39 PRESSURE: 1120 0 0 0 0 0 0 0 0 0 GPRESSURE: 1120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1120 1521.8551 3461.6758 4593.0475 962.8966 -44.6994 -2129.2767 0.0000 11052.2744 0.0000 19417.7733 0.0000 19417.7733 19417.7733 0.0000 LINE MINIMIZER BRACKET: DX 2.56118e-06 0.000614092 DU -6.6882e-06 1.87189 DUDX -21.2107 4.23568 6085.39 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 1521.8569 3461.6742 4593.0454 962.8986 -44.6994 -2129.2769 0.0000 11052.2745 0.0000 19417.7733 0.0000 19417.7733 19417.7733 0.0000 LINE MINIMIZER BRACKET: DX 1.76899e-06 7.92191e-07 DU -3.02163e-05 2.35281e-05 DUDX -21.2107 -3.635 4.23568 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 1521.8570 3461.6741 4593.0453 962.8987 -44.6994 -2129.2769 0.0000 11052.2746 0.0000 19417.7733 0.0000 19417.7733 19417.7733 0.0000 LINE MINIMIZER BRACKET: DX 1.76899e-06 7.92191e-08 DU -3.02163e-05 1.60094e-05 DUDX -21.2107 -3.635 -2.84793 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 1521.8569 3461.6742 4593.0454 962.8986 -44.6994 -2129.2769 0.0000 11052.2745 0.0000 19417.7733 0.0000 19417.7733 19417.7733 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2664.33 TO 2.66433 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 1590.0778 3525.6378 4899.2229 979.3942 -44.8154 -2117.2722 0.0000 11052.9403 0.0000 19885.1855 0.0000 19885.1855 19885.1855 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00833244 DU 0 467.412 DUDX -2664.33 -2664.33 112581 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 1521.6934 3463.6727 4594.3899 962.1786 -44.7110 -2128.9285 0.0000 11052.3404 0.0000 19420.6354 0.0000 19420.6354 19420.6354 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000833244 DU 0 2.86213 DUDX -2664.33 -2664.33 9536.36 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 1521.6891 3462.0277 4592.7481 962.6955 -44.7020 -2129.2168 0.0000 11052.2889 0.0000 19417.5306 0.0000 19417.5306 19417.5306 0.0000 LINE MINIMIZER BRACKET: DX 0.000181993 0.000651252 DU -0.242649 3.10478 DUDX -2664.33 -1.88494 9536.36 LINE MINIMIZER REDUCING GRADIENT FROM 2702.33 TO 2.70233 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 1582.0227 3506.3502 4851.7103 981.4121 -44.8913 -2118.6125 0.0000 11053.0343 0.0000 19811.0258 0.0000 19811.0258 19811.0258 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00799214 DU 0 393.495 DUDX -2702.33 -2702.33 94705.1 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 1520.9591 3462.0344 4596.0442 962.5411 -44.7208 -2129.1432 0.0000 11052.3627 0.0000 19420.0776 0.0000 19420.0776 19420.0776 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000799214 DU 0 2.54697 DUDX -2702.33 -2702.33 8994.35 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 1521.3885 3461.9444 4592.9552 962.6170 -44.7063 -2129.2192 0.0000 11052.3058 0.0000 19417.2855 0.0000 19417.2855 19417.2855 0.0000 LINE MINIMIZER BRACKET: DX 0.000183365 0.000615849 DU -0.245159 2.79213 DUDX -2702.33 24.2796 8994.35 PRESSURE: 1130 0 0 0 0 0 0 0 0 0 GPRESSURE: 1130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1130 1521.4150 3461.9505 4592.9195 962.6237 -44.7058 -2129.2194 0.0000 11052.3041 0.0000 19417.2875 0.0000 19417.2875 19417.2875 0.0000 LINE MINIMIZER BRACKET: DX 1.83365e-05 0.000615849 DU -0.00204694 2.79213 DUDX -247.254 24.2796 8994.35 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 1521.3911 3461.9450 4592.9515 962.6177 -44.7062 -2129.2192 0.0000 11052.3057 0.0000 19417.2855 0.0000 19417.2855 19417.2855 0.0000 LINE MINIMIZER BRACKET: DX 1.65029e-05 1.83365e-06 DU -0.00206 1.30635e-05 DUDX -247.254 -2.86239 24.2796 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 1521.3907 3461.9449 4592.9520 962.6176 -44.7062 -2129.2192 0.0000 11052.3057 0.0000 19417.2855 0.0000 19417.2855 19417.2855 0.0000 LINE MINIMIZER BRACKET: DX 2.62782e-07 1.57087e-06 DU -1.17073e-05 2.47708e-05 DUDX -2.86239 1.0275 24.2796 LINE MINIMIZER REDUCING GRADIENT FROM 2847.17 TO 2.84717 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 1572.0464 3500.1333 4847.6385 978.5983 -44.7969 -2119.0929 0.0000 11053.0146 0.0000 19787.5413 0.0000 19787.5413 19787.5413 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00633171 DU 0 370.256 DUDX -2847.17 -2847.17 114196 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 1521.5364 3462.5634 4594.3727 962.6405 -44.7154 -2129.1345 0.0000 11052.3760 0.0000 19419.6392 0.0000 19419.6392 19419.6392 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000633171 DU 0 2.35374 DUDX -2847.17 -2847.17 10284.8 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 1521.3296 3462.0194 4592.7548 962.5915 -44.7082 -2129.2182 0.0000 11052.3209 0.0000 19417.0898 0.0000 19417.0898 19417.0898 0.0000 LINE MINIMIZER BRACKET: DX 0.000137309 0.000495862 DU -0.195619 2.54936 DUDX -2847.17 -1.71143 10284.8 LINE MINIMIZER REDUCING GRADIENT FROM 2237.62 TO 2.23762 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 1580.2569 3510.8569 4765.2637 978.3407 -44.7836 -2127.0550 0.0000 11053.1990 0.0000 19716.0785 0.0000 19716.0785 19716.0785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0083415 DU 0 298.989 DUDX -2237.62 -2237.62 74157.5 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 1521.9245 3463.2037 4592.8627 962.5655 -44.7159 -2129.8844 0.0000 11052.4081 0.0000 19418.3643 0.0000 19418.3643 19418.3643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00083415 DU 0 1.2745 DUDX -2237.62 -2237.62 5301.94 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 1521.3837 3462.2851 4592.3962 962.5474 -44.7105 -2129.4366 0.0000 11052.3468 0.0000 19416.8121 0.0000 19416.8121 19416.8121 0.0000 LINE MINIMIZER BRACKET: DX 0.000247842 0.000586308 DU -0.277715 1.55222 DUDX -2237.62 -2.8504 5301.94 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 1521.4117 3462.3586 4592.3596 962.5414 -44.7110 -2129.4858 0.0000 11052.3529 0.0000 19416.8275 0.0000 19416.8275 19416.8275 0.0000 LINE MINIMIZER BRACKET: DX 0.000247842 5.86308e-05 DU -0.277715 0.0153282 DUDX -2237.62 -2.8504 526.495 PRESSURE: 1140 0 0 0 0 0 0 0 0 0 GPRESSURE: 1140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1140 1521.3863 3462.2923 4592.3917 962.5467 -44.7105 -2129.4416 0.0000 11052.3474 0.0000 19416.8122 0.0000 19416.8122 19416.8122 0.0000 LINE MINIMIZER BRACKET: DX 0.000247842 5.86308e-06 DU -0.277715 0.000124368 DUDX -2237.62 -2.8504 50.0725 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 1521.3840 3462.2858 4592.3957 962.5473 -44.7105 -2129.4371 0.0000 11052.3469 0.0000 19416.8122 0.0000 19416.8122 19416.8122 0.0000 LINE MINIMIZER BRACKET: DX 0.000247842 5.86308e-07 DU -0.277715 2.8356e-05 DUDX -2237.62 -2.8504 2.44177 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 1521.3838 3462.2852 4592.3961 962.5474 -44.7105 -2129.4367 0.0000 11052.3468 0.0000 19416.8121 0.0000 19416.8121 19416.8121 0.0000 LINE MINIMIZER BRACKET: DX 0.000247842 5.86308e-08 DU -0.277715 8.81276e-06 DUDX -2237.62 -2.8504 -2.32119 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 1521.3837 3462.2851 4592.3962 962.5474 -44.7105 -2129.4366 0.0000 11052.3468 0.0000 19416.8121 0.0000 19416.8121 19416.8121 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1952.86 TO 1.95286 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 1568.5434 3490.9222 4697.7300 976.9149 -44.7442 -2121.7313 0.0000 11053.2904 0.0000 19620.9256 0.0000 19620.9256 19620.9256 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00874323 DU 0 204.113 DUDX -1952.86 -1952.86 48508.8 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 1522.3779 3462.3411 4591.3188 962.8285 -44.7140 -2129.2689 0.0000 11052.4405 0.0000 19417.3239 0.0000 19417.3239 19417.3239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000874323 DU 0 0.511786 DUDX -1952.86 -1952.86 3123.28 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 1521.6684 3462.2328 4591.6743 962.6251 -44.7118 -2129.3880 0.0000 11052.3828 0.0000 19416.4837 0.0000 19416.4837 19416.4837 0.0000 LINE MINIMIZER BRACKET: DX 0.000336346 0.000537978 DU -0.328412 0.840198 DUDX -1952.86 0.0785359 3123.28 LINE MINIMIZER REDUCING GRADIENT FROM 2488.13 TO 2.48813 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 1559.2549 3494.5400 4765.0772 962.6904 -44.7312 -2134.0654 0.0000 11053.4111 0.0000 19656.1769 0.0000 19656.1769 19656.1769 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00632865 DU 0 239.693 DUDX -2488.13 -2488.13 78298.3 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 1522.3495 3463.2708 4592.8867 961.6489 -44.7139 -2130.5719 0.0000 11052.4850 0.0000 19417.3552 0.0000 19417.3552 19417.3552 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000632865 DU 0 0.871443 DUDX -2488.13 -2488.13 5279.03 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 1521.8131 3462.5132 4591.6982 962.2877 -44.7125 -2129.7868 0.0000 11052.4157 0.0000 19416.2286 0.0000 19416.2286 19416.2286 0.0000 LINE MINIMIZER BRACKET: DX 0.000203701 0.000429165 DU -0.255088 1.12653 DUDX -2488.13 -12.3085 5279.03 PRESSURE: 1150 0 0 0 0 0 0 0 0 0 GPRESSURE: 1150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1150 1521.8526 3462.5787 4591.7472 962.2194 -44.7126 -2129.8686 0.0000 11052.4226 0.0000 19416.2394 0.0000 19416.2394 19416.2394 0.0000 LINE MINIMIZER BRACKET: DX 0.000203701 4.29165e-05 DU -0.255088 0.0107363 DUDX -2488.13 -12.3085 512.241 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 1521.8169 3462.5196 4591.7024 962.2808 -44.7125 -2129.7950 0.0000 11052.4164 0.0000 19416.2287 0.0000 19416.2287 19416.2287 0.0000 LINE MINIMIZER BRACKET: DX 0.000203701 4.29165e-06 DU -0.255088 8.15999e-05 DUDX -2488.13 -12.3085 40.1005 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 1521.8139 3462.5144 4591.6990 962.2863 -44.7125 -2129.7884 0.0000 11052.4158 0.0000 19416.2286 0.0000 19416.2286 19416.2286 0.0000 LINE MINIMIZER BRACKET: DX 0.000203701 8.43232e-07 DU -0.255088 6.96392e-06 DUDX -2488.13 -12.3085 -2.01186 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 1521.8131 3462.5132 4591.6982 962.2877 -44.7125 -2129.7868 0.0000 11052.4157 0.0000 19416.2286 0.0000 19416.2286 19416.2286 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2867.94 TO 2.86794 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 1569.5078 3473.2486 4686.3455 973.8973 -44.7349 -2120.6309 0.0000 11053.4862 0.0000 19591.1196 0.0000 19591.1196 19591.1196 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00525491 DU 0 174.891 DUDX -2867.94 -2867.94 68488.5 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 1523.1930 3461.4857 4591.1870 962.5221 -44.7149 -2129.5278 0.0000 11052.5221 0.0000 19416.6672 0.0000 19416.6672 19416.6672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000525491 DU 0 0.438624 DUDX -2867.94 -2867.94 4528.09 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 1522.2581 3462.0601 4591.2256 962.3536 -44.7134 -2129.7036 0.0000 11052.4569 0.0000 19415.9372 0.0000 19415.9372 19415.9372 0.0000 LINE MINIMIZER BRACKET: DX 0.000203514 0.000321977 DU -0.291372 0.729997 DUDX -2867.94 2.92877 4528.09 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 1522.2085 3462.1023 4591.2572 962.3456 -44.7133 -2129.7129 0.0000 11052.4528 0.0000 19415.9401 0.0000 19415.9401 19415.9401 0.0000 LINE MINIMIZER BRACKET: DX 2.03514e-05 0.000321977 DU -0.0028537 0.729997 DUDX -283.796 2.92877 4528.09 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 1522.2530 3462.0643 4591.2286 962.3528 -44.7134 -2129.7046 0.0000 11052.4565 0.0000 19415.9373 0.0000 19415.9373 19415.9373 0.0000 LINE MINIMIZER BRACKET: DX 2.03514e-06 0.000321977 DU -2.50792e-05 0.729997 DUDX -25.74 2.92877 4528.09 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 1522.2576 3462.0606 4591.2259 962.3535 -44.7134 -2129.7037 0.0000 11052.4568 0.0000 19415.9372 0.0000 19415.9372 19415.9372 0.0000 LINE MINIMIZER BRACKET: DX 1.83163e-06 2.03514e-07 DU -3.69049e-05 1.18257e-05 DUDX -25.74 0.0619274 2.92877 LINE MINIMIZER REDUCING GRADIENT FROM 2238.6 TO 2.2386 PRESSURE: 1160 0 0 0 0 0 0 0 0 0 GPRESSURE: 1160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1160 1556.6447 3468.9677 4709.3369 976.1587 -44.7908 -2127.3067 0.0000 11053.5736 0.0000 19592.5841 0.0000 19592.5841 19592.5841 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00626666 DU 0 176.647 DUDX -2238.6 -2238.6 58256.4 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 1523.0646 3461.0417 4591.6364 962.8205 -44.7212 -2129.9592 0.0000 11052.5679 0.0000 19416.4506 0.0000 19416.4506 19416.4506 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000626666 DU 0 0.513317 DUDX -2238.6 -2238.6 3876.49 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 1522.4851 3461.6436 4591.0798 962.5008 -44.7163 -2129.8100 0.0000 11052.4975 0.0000 19415.6805 0.0000 19415.6805 19415.6805 0.0000 LINE MINIMIZER BRACKET: DX 0.000229395 0.00039727 DU -0.256748 0.770064 DUDX -2238.6 0.0287337 3876.49 LINE MINIMIZER REDUCING GRADIENT FROM 2318.22 TO 2.31822 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 1551.2244 3475.1608 4680.8881 965.5727 -44.7754 -2123.9294 0.0000 11053.6598 0.0000 19557.8010 0.0000 19557.8010 19557.8010 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00581262 DU 0 142.121 DUDX -2318.22 -2318.22 51329.2 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 1522.8901 3461.4119 4591.2924 962.0668 -44.7222 -2129.6846 0.0000 11052.6131 0.0000 19415.8674 0.0000 19415.8674 19415.8674 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000581262 DU 0 0.186885 DUDX -2318.22 -2318.22 2966.49 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 1522.5950 3461.4985 4590.9390 962.2900 -44.7189 -2129.7675 0.0000 11052.5482 0.0000 19415.3843 0.0000 19415.3843 19415.3843 0.0000 LINE MINIMIZER BRACKET: DX 0.000255233 0.000326029 DU -0.296169 0.483054 DUDX -2318.22 -1.54542 2966.49 LINE MINIMIZER REDUCING GRADIENT FROM 2704.4 TO 2.7044 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 1546.5429 3472.4026 4666.8528 965.0595 -44.7785 -2120.6846 0.0000 11053.7617 0.0000 19539.1562 0.0000 19539.1562 19539.1562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00495553 DU 0 123.772 DUDX -2704.4 -2704.4 52377.4 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 1522.5225 3460.8573 4591.4911 961.9317 -44.7250 -2129.3206 0.0000 11052.6689 0.0000 19415.4258 0.0000 19415.4258 19415.4258 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000495553 DU 0 0.0415033 DUDX -2704.4 -2704.4 2870.18 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 1522.4911 3461.1396 4591.0089 962.0985 -44.7219 -2129.5635 0.0000 11052.6067 0.0000 19415.0594 0.0000 19415.0594 19415.0594 0.0000 LINE MINIMIZER BRACKET: DX 0.000240334 0.000255219 DU -0.32488 0.366383 DUDX -2704.4 0.552761 2870.18 LINE MINIMIZER REDUCING GRADIENT FROM 2176.99 TO 2.17699 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 1548.1412 3477.7451 4667.9581 971.3525 -44.7665 -2119.4116 0.0000 11053.8945 0.0000 19554.9133 0.0000 19554.9133 19554.9133 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00625086 DU 0 139.854 DUDX -2176.99 -2176.99 46700.8 PRESSURE: 1170 0 0 0 0 0 0 0 0 0 GPRESSURE: 1170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1170 1522.5471 3460.9611 4590.4724 962.2124 -44.7265 -2128.9530 0.0000 11052.7347 0.0000 19415.2482 0.0000 19415.2482 19415.2482 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000625086 DU 0 0.188768 DUDX -2176.99 -2176.99 2778.34 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 1522.4472 3461.0109 4590.5439 962.1262 -44.7239 -2129.3064 0.0000 11052.6629 0.0000 19414.7608 0.0000 19414.7608 19414.7608 0.0000 LINE MINIMIZER BRACKET: DX 0.000274469 0.000350617 DU -0.298602 0.48737 DUDX -2176.99 0.714214 2778.34 LINE MINIMIZER REDUCING GRADIENT FROM 1947.84 TO 1.94784 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 1559.4295 3477.0883 4696.2263 976.8739 -44.7623 -2126.1416 0.0000 11054.0279 0.0000 19592.7419 0.0000 19592.7419 19592.7419 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00713537 DU 0 177.981 DUDX -1947.84 -1947.84 51096.9 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 1522.8372 3460.6910 4590.5635 962.7057 -44.7279 -2129.5389 0.0000 11052.7986 0.0000 19415.3291 0.0000 19415.3291 19415.3291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000713537 DU 0 0.568289 DUDX -1947.84 -1947.84 3537.21 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 1522.5020 3460.8484 4590.2721 962.3089 -44.7253 -2129.4028 0.0000 11052.7110 0.0000 19414.5144 0.0000 19414.5144 19414.5144 0.0000 LINE MINIMIZER BRACKET: DX 0.000253228 0.000460309 DU -0.246424 0.814713 DUDX -1947.84 1.06362 3537.21 LINE MINIMIZER REDUCING GRADIENT FROM 2883.98 TO 2.88398 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 1553.0060 3472.1719 4715.1776 969.8687 -44.7289 -2126.5687 0.0000 11053.8154 0.0000 19592.7419 0.0000 19592.7419 19592.7419 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00387773 DU 0 178.227 DUDX -2883.98 -2883.98 91678.7 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 1523.2595 3460.9369 4590.2066 962.3244 -44.7259 -2129.5162 0.0000 11052.8209 0.0000 19415.3063 0.0000 19415.3063 19415.3063 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000387773 DU 0 0.791867 DUDX -2883.98 -2883.98 7012.15 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 1522.6715 3460.8503 4589.9594 962.2960 -44.7255 -2129.4451 0.0000 11052.7432 0.0000 19414.3496 0.0000 19414.3496 19414.3496 0.0000 LINE MINIMIZER BRACKET: DX 0.000113512 0.000274262 DU -0.164774 0.95664 DUDX -2883.98 -14.8073 7012.15 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 1522.7189 3460.8537 4589.9200 962.2950 -44.7255 -2129.4542 0.0000 11052.7510 0.0000 19414.3588 0.0000 19414.3588 19414.3588 0.0000 LINE MINIMIZER BRACKET: DX 0.000113512 2.74262e-05 DU -0.164774 0.0091652 DUDX -2883.98 -14.8073 682.003 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 1522.6761 3460.8506 4589.9548 962.2958 -44.7255 -2129.4460 0.0000 11052.7440 0.0000 19414.3497 0.0000 19414.3497 19414.3497 0.0000 LINE MINIMIZER BRACKET: DX 0.000113512 2.74262e-06 DU -0.164774 9.96322e-05 DUDX -2883.98 -14.8073 54.8123 PRESSURE: 1180 0 0 0 0 0 0 0 0 0 GPRESSURE: 1180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1180 1522.6721 3460.8503 4589.9587 962.2959 -44.7255 -2129.4452 0.0000 11052.7433 0.0000 19414.3497 0.0000 19414.3497 19414.3497 0.0000 LINE MINIMIZER BRACKET: DX 0.000113512 3.97096e-07 DU -0.164774 1.72124e-05 DUDX -2883.98 -14.8073 -4.72813 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 1522.6715 3460.8503 4589.9594 962.2960 -44.7255 -2129.4451 0.0000 11052.7432 0.0000 19414.3496 0.0000 19414.3496 19414.3496 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1967.34 TO 1.96734 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 1559.3675 3475.3446 4690.4843 966.0967 -44.8021 -2132.6120 0.0000 11054.0804 0.0000 19567.9594 0.0000 19567.9594 19567.9594 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00687033 DU 0 153.61 DUDX -1967.34 -1967.34 46727.1 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 1523.1800 3460.3144 4591.4983 961.7943 -44.7335 -2130.2619 0.0000 11052.8761 0.0000 19414.6677 0.0000 19414.6677 19414.6677 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000687033 DU 0 0.31806 DUDX -1967.34 -1967.34 2893.39 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 1522.7934 3460.5802 4590.3540 962.0694 -44.7287 -2129.7891 0.0000 11052.7969 0.0000 19414.0761 0.0000 19414.0761 19414.0761 0.0000 LINE MINIMIZER BRACKET: DX 0.00027808 0.000408953 DU -0.273563 0.591623 DUDX -1967.34 -0.107166 2893.39 LINE MINIMIZER REDUCING GRADIENT FROM 1631.09 TO 1.63109 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 1544.0352 3487.0110 4678.2475 966.3069 -44.7485 -2129.6074 0.0000 11054.0780 0.0000 19555.3228 0.0000 19555.3228 19555.3228 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00764152 DU 0 141.247 DUDX -1631.09 -1631.09 38729.2 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 1522.0026 3461.5867 4591.0551 961.7302 -44.7309 -2130.2152 0.0000 11052.9243 0.0000 19414.3529 0.0000 19414.3529 19414.3529 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000764152 DU 0 0.276862 DUDX -1631.09 -1631.09 2358.1 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 1522.3920 3460.9480 4590.4268 961.9102 -44.7296 -2129.9755 0.0000 11052.8491 0.0000 19413.8210 0.0000 19413.8210 19413.8210 0.0000 LINE MINIMIZER BRACKET: DX 0.000312631 0.000451521 DU -0.255111 0.531973 DUDX -1631.09 -0.767504 2358.1 LINE MINIMIZER REDUCING GRADIENT FROM 2279.2 TO 2.2792 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 1541.5055 3479.7578 4684.9048 973.4167 -44.7488 -2115.4748 0.0000 11054.0962 0.0000 19573.4575 0.0000 19573.4575 19573.4575 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00520278 DU 0 159.637 DUDX -2279.2 -2279.2 61398.2 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 1521.7453 3461.3526 4589.7704 962.3590 -44.7318 -2129.0136 0.0000 11052.9730 0.0000 19414.4549 0.0000 19414.4549 19414.4549 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000520278 DU 0 0.633906 DUDX -2279.2 -2279.2 4693.94 PRESSURE: 1190 0 0 0 0 0 0 0 0 0 GPRESSURE: 1190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1190 1522.1190 3461.0442 4589.9415 962.0385 -44.7303 -2129.6738 0.0000 11052.8894 0.0000 19413.6286 0.0000 19413.6286 19413.6286 0.0000 LINE MINIMIZER BRACKET: DX 0.000169519 0.000350759 DU -0.192382 0.826287 DUDX -2279.2 7.26873 4693.94 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 1522.1436 3461.0330 4589.9782 962.0249 -44.7303 -2129.7044 0.0000 11052.8854 0.0000 19413.6304 0.0000 19413.6304 19413.6304 0.0000 LINE MINIMIZER BRACKET: DX 1.69519e-05 0.000350759 DU -0.0018148 0.826287 DUDX -220.766 7.26873 4693.94 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 1522.1215 3461.0430 4589.9451 962.0371 -44.7303 -2129.6768 0.0000 11052.8890 0.0000 19413.6286 0.0000 19413.6286 19413.6286 0.0000 LINE MINIMIZER BRACKET: DX 1.52567e-05 1.69519e-06 DU -0.00182134 6.54009e-06 DUDX -220.766 -15.5286 7.26873 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 1522.1205 3461.0435 4589.9437 962.0377 -44.7303 -2129.6756 0.0000 11052.8892 0.0000 19413.6286 0.0000 19413.6286 19413.6286 0.0000 LINE MINIMIZER BRACKET: DX 6.78919e-07 1.01627e-06 DU -1.66691e-05 2.32092e-05 DUDX -15.5286 -6.39814 7.26873 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 1522.1203 3461.0436 4589.9434 962.0378 -44.7303 -2129.6754 0.0000 11052.8892 0.0000 19413.6286 0.0000 19413.6286 19413.6286 0.0000 LINE MINIMIZER BRACKET: DX 6.78919e-07 1.11203e-07 DU -1.66691e-05 8.09968e-06 DUDX -15.5286 -6.39814 -4.90265 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 1522.1205 3461.0435 4589.9437 962.0377 -44.7303 -2129.6756 0.0000 11052.8892 0.0000 19413.6286 0.0000 19413.6286 19413.6286 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2087.09 TO 2.08709 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 1535.0772 3480.8541 4666.6875 970.1804 -44.8019 -2126.1290 0.0000 11054.1295 0.0000 19535.9978 0.0000 19535.9978 19535.9978 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00541017 DU 0 122.369 DUDX -2087.09 -2087.09 47639.1 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 1521.4050 3461.6963 4589.9291 962.2114 -44.7378 -2129.7072 0.0000 11053.0125 0.0000 19413.8094 0.0000 19413.8094 19413.8094 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000541017 DU 0 0.180828 DUDX -2087.09 -2087.09 2761.84 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 1521.7574 3461.2886 4589.7346 962.0954 -44.7335 -2129.6998 0.0000 11052.9423 0.0000 19413.3849 0.0000 19413.3849 19413.3849 0.0000 LINE MINIMIZER BRACKET: DX 0.000233168 0.000307849 DU -0.243664 0.424491 DUDX -2087.09 -1.93453 2761.84 LINE MINIMIZER REDUCING GRADIENT FROM 2027.63 TO 2.02763 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 1539.5833 3471.1886 4638.9815 969.9721 -44.8027 -2130.4960 0.0000 11054.1758 0.0000 19498.6026 0.0000 19498.6026 19498.6026 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00529602 DU 0 85.2177 DUDX -2027.63 -2027.63 34046.6 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1200 1522.0640 3461.1546 4589.3277 962.4017 -44.7407 -2129.9950 0.0000 11053.0651 0.0000 19413.2775 0.0000 19413.2775 19413.2775 0.0000 LINE MINIMIZER BRACKET: DX 0.000529602 0.00476642 DU -0.107445 85.3251 DUDX -2027.63 1620.76 34046.6 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 1521.8872 3461.1834 4589.3604 962.2523 -44.7375 -2129.8697 0.0000 11053.0105 0.0000 19413.0867 0.0000 19413.0867 19413.0867 0.0000 LINE MINIMIZER BRACKET: DX 0.00029426 0.000235342 DU -0.298241 0.190796 DUDX -2027.63 0.332357 1620.76 LINE MINIMIZER REDUCING GRADIENT FROM 2295.54 TO 2.29554 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 1542.9588 3475.3158 4641.5609 963.5461 -44.7821 -2140.6924 0.0000 11054.2687 0.0000 19492.1757 0.0000 19492.1757 19492.1757 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00449557 DU 0 79.089 DUDX -2295.54 -2295.54 37403.6 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 1522.3834 3461.7250 4589.6008 962.0019 -44.7422 -2131.1590 0.0000 11053.1357 0.0000 19412.9456 0.0000 19412.9456 19412.9456 0.0000 LINE MINIMIZER BRACKET: DX 0.000449557 0.00404601 DU -0.141105 79.2301 DUDX -2295.54 1672.51 37403.6 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 1522.1309 3461.4733 4589.3652 962.0972 -44.7403 -2130.6218 0.0000 11053.0830 0.0000 19412.7875 0.0000 19412.7875 19412.7875 0.0000 LINE MINIMIZER BRACKET: DX 0.000260296 0.00018926 DU -0.299168 0.158063 DUDX -2295.54 -1.43921 1672.51 LINE MINIMIZER REDUCING GRADIENT FROM 4090.49 TO 4.09049 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 1544.3463 3467.9233 4651.4123 970.0164 -44.7822 -2135.0542 0.0000 11054.3386 0.0000 19508.2006 0.0000 19508.2006 19508.2006 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292665 DU 0 95.4131 DUDX -4090.49 -4090.49 69181.1 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 1522.8730 3461.4201 4588.7067 962.4599 -44.7447 -2131.2817 0.0000 11053.2079 0.0000 19412.6413 0.0000 19412.6413 19412.6413 0.0000 LINE MINIMIZER BRACKET: DX 0.000292665 0.00263399 DU -0.146156 95.5593 DUDX -4090.49 3112.98 69181.1 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 1522.5130 3461.4239 4588.8086 962.2922 -44.7428 -2131.0033 0.0000 11053.1541 0.0000 19412.4457 0.0000 19412.4457 19412.4457 0.0000 LINE MINIMIZER BRACKET: DX 0.000166563 0.000126103 DU -0.341773 0.195617 DUDX -4090.49 -6.43041 3112.98 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 1522.5463 3461.4222 4588.7859 962.3082 -44.7430 -2131.0315 0.0000 11053.1595 0.0000 19412.4476 0.0000 19412.4476 19412.4476 0.0000 LINE MINIMIZER BRACKET: DX 0.000166563 1.26103e-05 DU -0.341773 0.00188272 DUDX -4090.49 -6.43041 304.459 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 1522.5163 3461.4237 4588.8062 962.2938 -44.7428 -2131.0061 0.0000 11053.1546 0.0000 19412.4457 0.0000 19412.4457 19412.4457 0.0000 LINE MINIMIZER BRACKET: DX 0.000166563 1.26103e-06 DU -0.341773 1.71464e-05 DUDX -4090.49 -6.43041 24.6479 PRESSURE: 1210 0 0 0 0 0 0 0 0 0 GPRESSURE: 1210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1210 1522.5136 3461.4238 4588.8082 962.2925 -44.7428 -2131.0038 0.0000 11053.1542 0.0000 19412.4457 0.0000 19412.4457 19412.4457 0.0000 LINE MINIMIZER BRACKET: DX 0.000166563 2.02444e-07 DU -0.341773 7.6301e-06 DUDX -4090.49 -6.43041 -1.4413 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 1522.5130 3461.4239 4588.8086 962.2922 -44.7428 -2131.0033 0.0000 11053.1541 0.0000 19412.4457 0.0000 19412.4457 19412.4457 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2901.2 TO 2.9012 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 1532.7390 3460.6810 4726.1631 973.7087 -44.8469 -2135.2575 0.0000 11054.4255 0.0000 19567.6130 0.0000 19567.6130 19567.6130 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400243 DU 0 155.167 DUDX -2901.2 -2901.2 77643.2 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 1522.5265 3460.8674 4590.0980 962.6362 -44.7534 -2131.6475 0.0000 11053.2806 0.0000 19413.0076 0.0000 19413.0076 19413.0076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000400243 DU 0 0.561931 DUDX -2901.2 -2901.2 5712.98 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 1522.4930 3461.2243 4588.9193 962.3889 -44.7464 -2131.2259 0.0000 11053.1967 0.0000 19412.2499 0.0000 19412.2499 19412.2499 0.0000 LINE MINIMIZER BRACKET: DX 0.000134859 0.000265384 DU -0.195791 0.757722 DUDX -2901.2 -1.6074 5712.98 LINE MINIMIZER REDUCING GRADIENT FROM 3285.42 TO 3.28542 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 1527.9294 3470.4504 4624.4709 958.4356 -44.8241 -2134.4889 0.0000 11054.4833 0.0000 19456.4567 0.0000 19456.4567 19456.4567 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00343696 DU 0 44.2068 DUDX -3285.42 -3285.42 29450.3 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 1522.2547 3461.6626 4589.0932 961.7545 -44.7545 -2131.6795 0.0000 11053.3270 0.0000 19411.6580 0.0000 19411.6580 19411.6580 0.0000 LINE MINIMIZER BRACKET: DX 0.000349646 0.00308732 DU -0.591889 44.7986 DUDX -3285.42 -93.8458 29450.3 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 1522.1924 3462.1444 4589.8708 961.2373 -44.7617 -2132.0571 0.0000 11053.4421 0.0000 19412.0682 0.0000 19412.0682 19412.0682 0.0000 LINE MINIMIZER BRACKET: DX 0.000349646 0.000308732 DU -0.591889 0.41016 DUDX -3285.42 -93.8458 2755.9 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 1522.2422 3461.7068 4589.1445 961.7010 -44.7553 -2131.7182 0.0000 11053.3385 0.0000 19411.6595 0.0000 19411.6595 19411.6595 0.0000 LINE MINIMIZER BRACKET: DX 0.000349646 3.08732e-05 DU -0.591889 0.00146172 DUDX -3285.42 -93.8458 189.794 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 1522.2504 3461.6772 4589.1096 961.7367 -44.7548 -2131.6924 0.0000 11053.3308 0.0000 19411.6576 0.0000 19411.6576 19411.6576 0.0000 LINE MINIMIZER BRACKET: DX 1.02602e-05 2.0613e-05 DU -0.00046707 0.00192879 DUDX -93.8458 0.384531 189.794 LINE MINIMIZER REDUCING GRADIENT FROM 6321.94 TO 6.32194 PRESSURE: 1220 0 0 0 0 0 0 0 0 0 GPRESSURE: 1220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1220 1534.0852 3457.5355 4622.9895 967.6376 -44.8362 -2133.0750 0.0000 11054.6137 0.0000 19458.9502 0.0000 19458.9502 19458.9502 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00225195 DU 0 47.2926 DUDX -6321.94 -6321.94 47207.5 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 1522.7963 3460.7317 4588.5054 962.1089 -44.7645 -2131.9940 0.0000 11053.4785 0.0000 19410.8623 0.0000 19410.8623 19410.8623 0.0000 LINE MINIMIZER BRACKET: DX 0.000260528 0.00199142 DU -0.79527 48.0879 DUDX -6321.94 205.692 47207.5 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 1522.7320 3460.8208 4588.5098 962.0680 -44.7635 -2131.9655 0.0000 11053.4638 0.0000 19410.8654 0.0000 19410.8654 19410.8654 0.0000 LINE MINIMIZER BRACKET: DX 2.60528e-05 0.00199142 DU -0.00312605 48.0879 DUDX -443.917 205.692 47207.5 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 1522.7757 3460.7598 4588.5054 962.0959 -44.7642 -2131.9850 0.0000 11053.4739 0.0000 19410.8615 0.0000 19410.8615 19410.8615 0.0000 LINE MINIMIZER BRACKET: DX 1.78257e-05 8.22715e-06 DU -0.0039702 0.000844147 DUDX -443.917 0.633429 205.692 LINE MINIMIZER REDUCING GRADIENT FROM 7646.5 TO 7.6465 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 1535.6926 3465.8485 4640.4547 963.7402 -44.7902 -2137.1410 0.0000 11054.7741 0.0000 19478.5791 0.0000 19478.5791 19478.5791 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183583 DU 0 67.7176 DUDX -7646.5 -7646.5 79331 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 1523.4374 3460.9125 4587.7969 961.9275 -44.7670 -2132.6186 0.0000 11053.6033 0.0000 19410.2920 0.0000 19410.2920 19410.2920 0.0000 LINE MINIMIZER BRACKET: DX 0.000183583 0.00165225 DU -0.569505 68.2871 DUDX -7646.5 1446.76 79331 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 1523.3228 3460.8830 4587.8192 961.9493 -44.7666 -2132.5196 0.0000 11053.5827 0.0000 19410.2708 0.0000 19410.2708 19410.2708 0.0000 LINE MINIMIZER BRACKET: DX 0.000154389 2.91938e-05 DU -0.590609 0.0211046 DUDX -7646.5 -0.977082 1446.76 LINE MINIMIZER REDUCING GRADIENT FROM 6707.1 TO 6.7071 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 1533.3155 3460.1317 4645.0836 967.5244 -44.8122 -2139.6117 0.0000 11054.8906 0.0000 19476.5218 0.0000 19476.5218 19476.5218 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206061 DU 0 66.251 DUDX -6707.1 -6707.1 66205.2 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 1523.6939 3460.4717 4587.8642 962.1680 -44.7714 -2133.3543 0.0000 11053.7129 0.0000 19409.7851 0.0000 19409.7851 19409.7851 0.0000 LINE MINIMIZER BRACKET: DX 0.000206061 0.00185455 DU -0.48578 66.7368 DUDX -6707.1 1939.94 66205.2 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 1523.5979 3460.5583 4587.7270 962.1115 -44.7703 -2133.1683 0.0000 11053.6835 0.0000 19409.7395 0.0000 19409.7395 19409.7395 0.0000 LINE MINIMIZER BRACKET: DX 0.000159551 4.65103e-05 DU -0.531309 0.0455285 DUDX -6707.1 15.6451 1939.94 PRESSURE: 1230 0 0 0 0 0 0 0 0 0 GPRESSURE: 1230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1230 1523.5666 3460.5889 4587.6968 962.0931 -44.7699 -2133.1042 0.0000 11053.6734 0.0000 19409.7445 0.0000 19409.7445 19409.7445 0.0000 LINE MINIMIZER BRACKET: DX 1.59551e-05 4.65103e-05 DU -0.00500525 0.0455285 DUDX -648.173 15.6451 1939.94 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 1523.5947 3460.5613 4587.7236 962.1096 -44.7703 -2133.1619 0.0000 11053.6825 0.0000 19409.7396 0.0000 19409.7396 19409.7396 0.0000 LINE MINIMIZER BRACKET: DX 1.59551e-06 4.65103e-05 DU -1.5997e-05 0.0455285 DUDX -50.6517 15.6451 1939.94 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 1523.5969 3460.5592 4587.7259 962.1109 -44.7703 -2133.1664 0.0000 11053.6832 0.0000 19409.7395 0.0000 19409.7395 19409.7395 0.0000 LINE MINIMIZER BRACKET: DX 1.10933e-06 4.86183e-07 DU -2.37006e-05 7.7037e-06 DUDX -50.6517 -4.55482 15.6451 LINE MINIMIZER REDUCING GRADIENT FROM 7722.27 TO 7.72227 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 1533.9287 3458.0734 4616.1714 967.5102 -44.8033 -2134.6891 0.0000 11054.9872 0.0000 19451.1785 0.0000 19451.1785 19451.1785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176678 DU 0 41.4389 DUDX -7722.27 -7722.27 53179.6 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 1523.9651 3459.8411 4587.0248 962.5091 -44.7748 -2133.4837 0.0000 11053.8440 0.0000 19408.9256 0.0000 19408.9256 19408.9256 0.0000 LINE MINIMIZER BRACKET: DX 0.000218811 0.00154797 DU -0.81395 42.2529 DUDX -7722.27 266.46 53179.6 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 1523.9167 3459.9078 4587.0383 962.4657 -44.7743 -2133.4536 0.0000 11053.8279 0.0000 19408.9285 0.0000 19408.9285 19408.9285 0.0000 LINE MINIMIZER BRACKET: DX 2.18811e-05 0.00154797 DU -0.00288046 42.2529 DUDX -527.939 266.46 53179.6 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 1523.9486 3459.8633 4587.0279 962.4945 -44.7746 -2133.4737 0.0000 11053.8386 0.0000 19408.9246 0.0000 19408.9246 19408.9246 0.0000 LINE MINIMIZER BRACKET: DX 1.45583e-05 7.32279e-06 DU -0.00382419 0.000943731 DUDX -527.939 0.71897 266.46 LINE MINIMIZER REDUCING GRADIENT FROM 7012.04 TO 7.01204 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 1525.5925 3461.2833 4618.7099 961.2706 -44.8184 -2135.4969 0.0000 11055.1507 0.0000 19441.6917 0.0000 19441.6917 19441.6917 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191648 DU 0 32.7671 DUDX -7012.04 -7012.04 41209.2 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 1523.4979 3459.6554 4587.3898 962.0345 -44.7814 -2133.8823 0.0000 11054.0286 0.0000 19407.9426 0.0000 19407.9426 19407.9426 0.0000 LINE MINIMIZER BRACKET: DX 0.000278696 0.00163779 DU -0.982024 33.7491 DUDX -7012.04 -29.8596 41209.2 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 1523.3426 3459.5991 4588.2734 961.8087 -44.7853 -2134.1042 0.0000 11054.1404 0.0000 19408.2747 0.0000 19408.2747 19408.2747 0.0000 LINE MINIMIZER BRACKET: DX 0.000278696 0.000163779 DU -0.982024 0.332111 DUDX -7012.04 -29.8596 4086.86 PRESSURE: 1240 0 0 0 0 0 0 0 0 0 GPRESSURE: 1240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1240 1523.4788 3459.6476 4587.4557 962.0104 -44.7818 -2133.9051 0.0000 11054.0398 0.0000 19407.9455 0.0000 19407.9455 19407.9455 0.0000 LINE MINIMIZER BRACKET: DX 0.000278696 1.63779e-05 DU -0.982024 0.00286921 DUDX -7012.04 -29.8596 381.392 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 1523.4960 3459.6546 4587.3961 962.0321 -44.7814 -2133.8845 0.0000 11054.0297 0.0000 19407.9426 0.0000 19407.9426 19407.9426 0.0000 LINE MINIMIZER BRACKET: DX 1.63779e-06 1.47401e-05 DU -8.95735e-06 0.00287817 DUDX -29.8596 11.2611 381.392 LINE MINIMIZER REDUCING GRADIENT FROM 8878.05 TO 8.87805 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 1527.9535 3455.4316 4610.5806 965.8505 -44.8140 -2129.3455 0.0000 11055.3289 0.0000 19440.9856 0.0000 19440.9856 19440.9856 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149487 DU 0 33.043 DUDX -8878.05 -8878.05 51748.2 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 1523.6335 3458.7180 4586.2552 962.3505 -44.7865 -2133.3600 0.0000 11054.2151 0.0000 19407.0258 0.0000 19407.0258 19407.0258 0.0000 LINE MINIMIZER BRACKET: DX 0.000214179 0.00128069 DU -0.916831 33.9599 DUDX -8878.05 291.615 51748.2 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 1523.6123 3458.8067 4586.2990 962.3151 -44.7860 -2133.4143 0.0000 11054.1965 0.0000 19407.0293 0.0000 19407.0293 19407.0293 0.0000 LINE MINIMIZER BRACKET: DX 2.14179e-05 0.00128069 DU -0.00351446 33.9599 DUDX -618.555 291.615 51748.2 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 1523.6265 3458.7462 4586.2676 962.3391 -44.7863 -2133.3774 0.0000 11054.2091 0.0000 19407.0248 0.0000 19407.0248 19407.0248 0.0000 LINE MINIMIZER BRACKET: DX 1.4565e-05 6.85287e-06 DU -0.00452525 0.0010108 DUDX -618.555 0.56259 291.615 LINE MINIMIZER REDUCING GRADIENT FROM 11398.7 TO 11.3987 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 1527.1941 3456.5920 4610.0333 964.2836 -44.8390 -2137.0011 0.0000 11055.5156 0.0000 19431.7787 0.0000 19431.7787 19431.7787 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115629 DU 0 24.7539 DUDX -11398.7 -11398.7 53984.1 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 1523.6081 3457.9897 4586.3608 962.4195 -44.7959 -2134.1333 0.0000 11054.4352 0.0000 19405.8841 0.0000 19405.8841 19405.8841 0.0000 LINE MINIMIZER BRACKET: DX 0.000200876 0.000955412 DU -1.14068 25.8946 DUDX -11398.7 39.8951 53984.1 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 1523.5981 3458.0581 4586.2745 962.4066 -44.7949 -2134.0601 0.0000 11054.4126 0.0000 19405.8948 0.0000 19405.8948 19405.8948 0.0000 LINE MINIMIZER BRACKET: DX 2.00876e-05 0.000955412 DU -0.0106788 25.8946 DUDX -1103.41 39.8951 53984.1 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 1523.6070 3457.9964 4586.3514 962.4182 -44.7958 -2134.1260 0.0000 11054.4329 0.0000 19405.8841 0.0000 19405.8841 19405.8841 0.0000 LINE MINIMIZER BRACKET: DX 2.00876e-06 0.000955412 DU -4.50362e-05 25.8946 DUDX -74.4282 39.8951 53984.1 PRESSURE: 1250 0 0 0 0 0 0 0 0 0 GPRESSURE: 1250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1250 1523.6078 3457.9918 4586.3578 962.4191 -44.7958 -2134.1310 0.0000 11054.4345 0.0000 19405.8841 0.0000 19405.8841 19405.8841 0.0000 LINE MINIMIZER BRACKET: DX 1.36574e-06 6.4302e-07 DU -6.16827e-05 1.66465e-05 DUDX -74.4282 3.29944 39.8951 LINE MINIMIZER REDUCING GRADIENT FROM 12577.9 TO 12.5779 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 1530.2597 3456.9503 4608.2840 961.3152 -44.8294 -2135.4647 0.0000 11055.7430 0.0000 19432.2581 0.0000 19432.2581 19432.2581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103956 DU 0 26.374 DUDX -12577.9 -12577.9 63271.7 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 1524.1204 3457.4902 4585.8050 961.9951 -44.8018 -2134.4716 0.0000 11054.6504 0.0000 19404.7877 0.0000 19404.7877 19404.7877 0.0000 LINE MINIMIZER BRACKET: DX 0.000172281 0.000867282 DU -1.09639 27.4704 DUDX -12577.9 -121.005 63271.7 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 1524.4661 3457.2870 4586.1514 961.8179 -44.8047 -2134.6254 0.0000 11054.7593 0.0000 19405.0516 0.0000 19405.0516 19405.0516 0.0000 LINE MINIMIZER BRACKET: DX 0.000172281 8.67282e-05 DU -1.09639 0.263887 DUDX -12577.9 -121.005 6212.53 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 1524.1523 3457.4684 4585.8207 961.9763 -44.8021 -2134.4876 0.0000 11054.6613 0.0000 19404.7894 0.0000 19404.7894 19404.7894 0.0000 LINE MINIMIZER BRACKET: DX 0.000172281 8.67282e-06 DU -1.09639 0.00170078 DUDX -12577.9 -121.005 510.563 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 1524.1264 3457.4860 4585.8077 961.9915 -44.8019 -2134.4747 0.0000 11054.6525 0.0000 19404.7876 0.0000 19404.7876 19404.7876 0.0000 LINE MINIMIZER BRACKET: DX 1.65472e-06 7.0181e-06 DU -9.48425e-05 0.00179562 DUDX -121.005 -0.537238 510.563 LINE MINIMIZER REDUCING GRADIENT FROM 12438.6 TO 12.4386 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 1530.7578 3449.1686 4612.7849 965.7906 -44.8594 -2131.9480 0.0000 11055.9588 0.0000 19437.6535 0.0000 19437.6535 19437.6535 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104301 DU 0 32.8659 DUDX -12438.6 -12438.6 73206.7 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 1524.5608 3456.0085 4585.2694 962.2786 -44.8104 -2134.2347 0.0000 11054.8366 0.0000 19403.9089 0.0000 19403.9089 19403.9089 0.0000 LINE MINIMIZER BRACKET: DX 0.000147597 0.00089541 DU -0.878666 33.7445 DUDX -12438.6 490.519 73206.7 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 1524.5101 3456.1519 4585.2549 962.2460 -44.8095 -2134.2604 0.0000 11054.8182 0.0000 19403.9111 0.0000 19403.9111 19403.9111 0.0000 LINE MINIMIZER BRACKET: DX 1.47597e-05 0.00089541 DU -0.00222439 33.7445 DUDX -791.026 490.519 73206.7 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 1524.5412 3456.0632 4585.2621 962.2660 -44.8100 -2134.2446 0.0000 11054.8296 0.0000 19403.9075 0.0000 19403.9075 19403.9075 0.0000 LINE MINIMIZER BRACKET: DX 9.11431e-06 5.64535e-06 DU -0.00361104 0.00138665 DUDX -791.026 0.649218 490.519 LINE MINIMIZER REDUCING GRADIENT FROM 8051.18 TO 8.05118 PRESSURE: 1260 0 0 0 0 0 0 0 0 0 GPRESSURE: 1260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1260 1526.8207 3455.2920 4610.3216 963.2400 -44.8523 -2132.3997 0.0000 11056.1455 0.0000 19434.5677 0.0000 19434.5677 19434.5677 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00159008 DU 0 30.6602 DUDX -8051.18 -8051.18 46078 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 1524.2532 3455.6536 4584.7892 962.1675 -44.8166 -2134.0916 0.0000 11055.0226 0.0000 19402.9779 0.0000 19402.9779 19402.9779 0.0000 LINE MINIMIZER BRACKET: DX 0.000234183 0.0013559 DU -0.929664 31.5898 DUDX -8051.18 103.664 46078 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 1524.2724 3455.6900 4584.7704 962.1736 -44.8160 -2134.1087 0.0000 11055.0033 0.0000 19402.9850 0.0000 19402.9850 19402.9850 0.0000 LINE MINIMIZER BRACKET: DX 2.34183e-05 0.0013559 DU -0.00710462 31.5898 DUDX -709.665 103.664 46078 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 1524.2555 3455.6581 4584.7860 962.1682 -44.8166 -2134.0938 0.0000 11055.0202 0.0000 19402.9777 0.0000 19402.9777 19402.9777 0.0000 LINE MINIMIZER BRACKET: DX 2.04363e-05 2.98202e-06 DU -0.00723545 0.000130829 DUDX -709.665 0.124446 103.664 LINE MINIMIZER REDUCING GRADIENT FROM 9919.96 TO 9.91996 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 1525.8511 3455.1279 4603.3217 962.6746 -44.8477 -2131.5432 0.0000 11056.3422 0.0000 19426.9266 0.0000 19426.9266 19426.9266 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012762 DU 0 23.9488 DUDX -9919.96 -9919.96 47114.1 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 1523.7574 3455.2213 4584.2249 962.0037 -44.8224 -2133.7455 0.0000 11055.2478 0.0000 19401.8873 0.0000 19401.8873 19401.8873 0.0000 LINE MINIMIZER BRACKET: DX 0.000220664 0.00105553 DU -1.09041 25.0392 DUDX -9919.96 39.1626 47114.1 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 1523.7928 3455.2585 4584.2095 962.0154 -44.8218 -2133.7820 0.0000 11055.2250 0.0000 19401.8974 0.0000 19401.8974 19401.8974 0.0000 LINE MINIMIZER BRACKET: DX 2.20664e-05 0.00105553 DU -0.0101119 25.0392 DUDX -957.135 39.1626 47114.1 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 1523.7608 3455.2249 4584.2226 962.0048 -44.8223 -2133.7491 0.0000 11055.2456 0.0000 19401.8873 0.0000 19401.8873 19401.8873 0.0000 LINE MINIMIZER BRACKET: DX 2.20664e-06 0.00105553 DU -2.40583e-05 25.0392 DUDX -60.4675 39.1626 47114.1 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 1523.7588 3455.2227 4584.2240 962.0041 -44.8223 -2133.7469 0.0000 11055.2469 0.0000 19401.8873 0.0000 19401.8873 19401.8873 0.0000 LINE MINIMIZER BRACKET: DX 1.34359e-06 8.63049e-07 DU -4.95385e-05 2.54803e-05 DUDX -60.4675 0.195687 39.1626 LINE MINIMIZER REDUCING GRADIENT FROM 9027.14 TO 9.02714 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 1527.1896 3451.8269 4601.7725 963.2985 -44.8593 -2134.3783 0.0000 11056.5701 0.0000 19421.4199 0.0000 19421.4199 19421.4199 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138457 DU 0 19.5327 DUDX -9027.14 -9027.14 36829.4 PRESSURE: 1270 0 0 0 0 0 0 0 0 0 GPRESSURE: 1270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1270 1523.7811 3454.2419 4583.9341 962.0280 -44.8300 -2133.9810 0.0000 11055.5042 0.0000 19400.6782 0.0000 19400.6782 19400.6782 0.0000 LINE MINIMIZER BRACKET: DX 0.000270132 0.00111444 DU -1.20908 20.7417 DUDX -9027.14 71.7594 36829.4 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 1523.7649 3454.3331 4583.8808 962.0206 -44.8292 -2133.9600 0.0000 11055.4784 0.0000 19400.6885 0.0000 19400.6885 19400.6885 0.0000 LINE MINIMIZER BRACKET: DX 2.70132e-05 0.00111444 DU -0.0103036 20.7417 DUDX -837.1 71.7594 36829.4 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 1523.7793 3454.2509 4583.9280 962.0272 -44.8299 -2133.9789 0.0000 11055.5016 0.0000 19400.6781 0.0000 19400.6781 19400.6781 0.0000 LINE MINIMIZER BRACKET: DX 2.43119e-05 2.70132e-06 DU -0.0104086 0.000105079 DUDX -837.1 -19.1137 71.7594 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 1523.7796 3454.2494 4583.9290 962.0273 -44.8299 -2133.9793 0.0000 11055.5020 0.0000 19400.6781 0.0000 19400.6781 19400.6781 0.0000 LINE MINIMIZER BRACKET: DX 2.43119e-05 4.45005e-07 DU -0.0104086 2.62361e-05 DUDX -837.1 -19.1137 -4.14337 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 1523.7793 3454.2509 4583.9280 962.0272 -44.8299 -2133.9789 0.0000 11055.5016 0.0000 19400.6781 0.0000 19400.6781 19400.6781 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 12573 TO 12.573 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 1525.9547 3452.3450 4610.1723 963.7077 -44.8837 -2138.8539 0.0000 11056.8324 0.0000 19425.2744 0.0000 19425.2744 19425.2744 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000986941 DU 0 24.5963 DUDX -12573 -12573 60578.5 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 1523.7049 3453.7314 4584.1728 962.0596 -44.8394 -2134.8808 0.0000 11055.7239 0.0000 19399.6724 0.0000 19399.6724 19399.6724 0.0000 LINE MINIMIZER BRACKET: DX 0.000165474 0.000821467 DU -1.00572 25.602 DUDX -12573 386.159 60578.5 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 1523.7045 3453.7797 4584.0695 962.0518 -44.8384 -2134.7921 0.0000 11055.7016 0.0000 19399.6766 0.0000 19399.6766 19399.6766 0.0000 LINE MINIMIZER BRACKET: DX 1.65474e-05 0.000821467 DU -0.00424075 25.602 DUDX -901.03 386.159 60578.5 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 1523.7046 3453.7458 4584.1399 962.0571 -44.8391 -2134.8542 0.0000 11055.7172 0.0000 19399.6714 0.0000 19399.6714 19399.6714 0.0000 LINE MINIMIZER BRACKET: DX 1.15742e-05 4.97319e-06 DU -0.00520665 0.000965904 DUDX -901.03 -0.471751 386.159 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 14990.4 TO 14.9904 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 1529.1428 3462.9217 4773.7693 968.2343 -44.7979 -2129.3938 0.0000 11055.7364 0.0000 19615.6128 0.0000 19615.6128 19615.6128 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146936 DU 0 215.941 DUDX -14990.4 -14990.4 288369 PRESSURE: 1280 0 0 0 0 0 0 0 0 0 GPRESSURE: 1280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1280 1523.6674 3454.6803 4583.4613 961.7451 -44.8349 -2134.5043 0.0000 11055.7190 0.0000 19399.9338 0.0000 19399.9338 19399.9338 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000146936 DU 0 0.26242 DUDX -14990.4 -14990.4 18846.8 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 1523.6720 3454.1637 4583.2694 961.8918 -44.8372 -2134.7030 0.0000 11055.7180 0.0000 19399.1746 0.0000 19399.1746 19399.1746 0.0000 LINE MINIMIZER BRACKET: DX 6.56467e-05 8.12889e-05 DU -0.496793 0.759213 DUDX -14990.4 -84.614 18846.8 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 1523.6697 3454.2154 4583.2248 961.8742 -44.8370 -2134.6838 0.0000 11055.7181 0.0000 19399.1815 0.0000 19399.1815 19399.1815 0.0000 LINE MINIMIZER BRACKET: DX 6.56467e-05 8.12889e-06 DU -0.496793 0.00690294 DUDX -14990.4 -84.614 1785.81 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 1523.6717 3454.1689 4583.2644 961.8900 -44.8372 -2134.7011 0.0000 11055.7180 0.0000 19399.1746 0.0000 19399.1746 19399.1746 0.0000 LINE MINIMIZER BRACKET: DX 6.56467e-05 8.12889e-07 DU -0.496793 1.023e-05 DUDX -14990.4 -84.614 102.191 LINE MINIMIZER REDUCING GRADIENT FROM 3835.15 TO 3.83515 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 1622.6031 3519.9217 5071.8302 999.2413 -44.8702 -2132.5308 0.0000 11055.8749 0.0000 20092.0701 0.0000 20092.0701 20092.0701 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00877725 DU 0 692.896 DUDX -3835.15 -3835.15 165693 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 1522.9684 3456.6943 4585.2634 962.2449 -44.8404 -2135.3747 0.0000 11055.7331 0.0000 19402.6889 0.0000 19402.6889 19402.6889 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000877725 DU 0 3.51432 DUDX -3835.15 -3835.15 11894.3 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 1523.2812 3454.7013 4582.8684 961.9112 -44.8380 -2134.8848 0.0000 11055.7217 0.0000 19398.7609 0.0000 19398.7609 19398.7609 0.0000 LINE MINIMIZER BRACKET: DX 0.000214708 0.000663018 DU -0.41375 3.92807 DUDX -3835.15 -15.7997 11894.3 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 1523.1892 3454.8769 4582.8612 961.9263 -44.8382 -2134.9391 0.0000 11055.7228 0.0000 19398.7990 0.0000 19398.7990 19398.7990 0.0000 LINE MINIMIZER BRACKET: DX 0.000214708 6.63018e-05 DU -0.41375 0.0381544 DUDX -3835.15 -15.7997 1167.3 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 1523.2713 3454.7186 4582.8652 961.9125 -44.8380 -2134.8903 0.0000 11055.7218 0.0000 19398.7612 0.0000 19398.7612 19398.7612 0.0000 LINE MINIMIZER BRACKET: DX 0.000214708 6.63018e-06 DU -0.41375 0.000295481 DUDX -3835.15 -15.7997 102.432 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 1523.2799 3454.7036 4582.8680 961.9114 -44.8380 -2134.8855 0.0000 11055.7217 0.0000 19398.7609 0.0000 19398.7609 19398.7609 0.0000 LINE MINIMIZER BRACKET: DX 8.67667e-07 5.76251e-06 DU -1.68969e-05 0.000312378 DUDX -15.7997 -0.328207 102.432 LINE MINIMIZER REDUCING GRADIENT FROM 3669.52 TO 3.66952 PRESSURE: 1290 0 0 0 0 0 0 0 0 0 GPRESSURE: 1290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1290 1763.0849 3570.5443 5047.0577 993.7080 -44.9641 -2142.5107 0.0000 11056.0647 0.0000 20242.9850 0.0000 20242.9850 20242.9850 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0109737 DU 0 844.224 DUDX -3669.52 -3669.52 168759 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 1524.0779 3456.9710 4586.2487 961.8186 -44.8503 -2136.9597 0.0000 11055.7550 0.0000 19403.0614 0.0000 19403.0614 19403.0614 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109737 DU 0 4.30051 DUDX -3669.52 -3669.52 11545.9 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 1522.9985 3455.0614 4582.9095 961.8285 -44.8410 -2135.4146 0.0000 11055.7297 0.0000 19398.2721 0.0000 19398.2721 19398.2721 0.0000 LINE MINIMIZER BRACKET: DX 0.000265326 0.000832043 DU -0.488748 4.78926 DUDX -3669.52 -12.1105 11545.9 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 1522.9727 3455.1986 4583.0238 961.8104 -44.8419 -2135.5768 0.0000 11055.7323 0.0000 19398.3190 0.0000 19398.3190 19398.3190 0.0000 LINE MINIMIZER BRACKET: DX 0.000265326 8.32043e-05 DU -0.488748 0.0468555 DUDX -3669.52 -12.1105 1137.73 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 1522.9946 3455.0746 4582.9188 961.8265 -44.8410 -2135.4309 0.0000 11055.7300 0.0000 19398.2725 0.0000 19398.2725 19398.2725 0.0000 LINE MINIMIZER BRACKET: DX 0.000265326 8.32043e-06 DU -0.488748 0.000406481 DUDX -3669.52 -12.1105 102.812 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 1522.9981 3455.0627 4582.9104 961.8283 -44.8410 -2135.4162 0.0000 11055.7297 0.0000 19398.2721 0.0000 19398.2721 19398.2721 0.0000 LINE MINIMIZER BRACKET: DX 0.000265326 8.32043e-07 DU -0.488748 3.86103e-06 DUDX -3669.52 -12.1105 -0.618939 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 1522.9985 3455.0614 4582.9095 961.8285 -44.8410 -2135.4146 0.0000 11055.7297 0.0000 19398.2721 0.0000 19398.2721 19398.2721 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4159.8 TO 4.1598 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 1600.6058 3502.4802 4926.4174 982.3402 -44.9274 -2138.2594 0.0000 11056.0647 0.0000 19884.7215 0.0000 19884.7215 19884.7215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00626728 DU 0 486.449 DUDX -4159.8 -4159.8 159515 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 1523.4602 3455.7415 4585.4966 961.7730 -44.8496 -2136.6254 0.0000 11055.7625 0.0000 19400.7588 0.0000 19400.7588 19400.7588 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000626728 DU 0 2.48669 DUDX -4159.8 -4159.8 12124.7 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 1522.9608 3455.1492 4582.9059 961.7707 -44.8432 -2135.7439 0.0000 11055.7381 0.0000 19397.9376 0.0000 19397.9376 19397.9376 0.0000 LINE MINIMIZER BRACKET: DX 0.000160385 0.000466343 DU -0.334508 2.8212 DUDX -4159.8 -9.88052 12124.7 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1300 1522.9700 3455.1859 4582.9904 961.7595 -44.8438 -2135.8372 0.0000 11055.7405 0.0000 19397.9653 0.0000 19397.9653 19397.9653 0.0000 LINE MINIMIZER BRACKET: DX 0.000160385 4.66343e-05 DU -0.334508 0.0277058 DUDX -4159.8 -9.88052 1199.22 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 1522.9613 3455.1526 4582.9126 961.7694 -44.8432 -2135.7533 0.0000 11055.7384 0.0000 19397.9378 0.0000 19397.9378 19397.9378 0.0000 LINE MINIMIZER BRACKET: DX 0.000160385 4.66343e-06 DU -0.334508 0.000224708 DUDX -4159.8 -9.88052 110.982 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 1522.9609 3455.1495 4582.9065 961.7705 -44.8432 -2135.7449 0.0000 11055.7381 0.0000 19397.9376 0.0000 19397.9376 19397.9376 0.0000 LINE MINIMIZER BRACKET: DX 0.000160385 4.66343e-07 DU -0.334508 1.22647e-07 DUDX -4159.8 -9.88052 2.2052 LINE MINIMIZER REDUCING GRADIENT FROM 2968.94 TO 2.96894 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 1561.6375 3502.4803 4762.8141 972.8692 -44.8943 -2148.6238 0.0000 11056.1354 0.0000 19662.4183 0.0000 19662.4183 19662.4183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00685268 DU 0 264.481 DUDX -2968.94 -2968.94 80185.5 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 1522.8630 3456.8508 4584.1572 961.5571 -44.8482 -2137.6582 0.0000 11055.7774 0.0000 19398.6989 0.0000 19398.6989 19398.6989 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000685268 DU 0 0.761309 DUDX -2968.94 -2968.94 5205.99 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 1522.8219 3455.6905 4582.9449 961.6594 -44.8450 -2136.4575 0.0000 11055.7524 0.0000 19397.5666 0.0000 19397.5666 19397.5666 0.0000 LINE MINIMIZER BRACKET: DX 0.000249334 0.000435934 DU -0.371034 1.13234 DUDX -2968.94 -5.0139 5205.99 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 1522.8098 3455.7942 4583.0004 961.6439 -44.8453 -2136.5801 0.0000 11055.7549 0.0000 19397.5777 0.0000 19397.5777 19397.5777 0.0000 LINE MINIMIZER BRACKET: DX 0.000249334 4.35934e-05 DU -0.371034 0.0111045 DUDX -2968.94 -5.0139 514.441 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 1522.8205 3455.7007 4582.9498 961.6578 -44.8450 -2136.4698 0.0000 11055.7526 0.0000 19397.5667 0.0000 19397.5667 19397.5667 0.0000 LINE MINIMIZER BRACKET: DX 0.000249334 4.35934e-06 DU -0.371034 9.10495e-05 DUDX -2968.94 -5.0139 46.915 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 1522.8218 3455.6915 4582.9454 961.6592 -44.8450 -2136.4587 0.0000 11055.7524 0.0000 19397.5666 0.0000 19397.5666 19397.5666 0.0000 LINE MINIMIZER BRACKET: DX 4.35934e-07 3.92341e-06 DU -4.52244e-07 9.15017e-05 DUDX -5.0139 0.178818 46.915 LINE MINIMIZER REDUCING GRADIENT FROM 3622.97 TO 3.62297 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 1565.7673 3483.5384 4723.9461 979.1016 -44.8933 -2139.7809 0.0000 11056.1787 0.0000 19623.8577 0.0000 19623.8577 19623.8577 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00496668 DU 0 226.291 DUDX -3622.97 -3622.97 91478.1 PRESSURE: 1310 0 0 0 0 0 0 0 0 0 GPRESSURE: 1310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1310 1523.0406 3455.9540 4583.3903 962.4443 -44.8498 -2137.4022 0.0000 11055.7946 0.0000 19398.3717 0.0000 19398.3717 19398.3717 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000496668 DU 0 0.805163 DUDX -3622.97 -3622.97 6829.85 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 1522.7945 3455.7196 4582.7177 961.9054 -44.8467 -2136.8003 0.0000 11055.7670 0.0000 19397.2571 0.0000 19397.2571 19397.2571 0.0000 LINE MINIMIZER BRACKET: DX 0.000171566 0.000325102 DU -0.309426 1.11459 DUDX -3622.97 11.7023 6829.85 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 1522.7923 3455.7138 4582.7222 961.8796 -44.8465 -2136.7669 0.0000 11055.7655 0.0000 19397.2601 0.0000 19397.2601 19397.2601 0.0000 LINE MINIMIZER BRACKET: DX 1.71566e-05 0.000325102 DU -0.00291558 1.11459 DUDX -350.647 11.7023 6829.85 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 1522.7942 3455.7189 4582.7180 961.9028 -44.8467 -2136.7969 0.0000 11055.7668 0.0000 19397.2572 0.0000 19397.2572 19397.2572 0.0000 LINE MINIMIZER BRACKET: DX 1.71566e-06 0.000325102 DU -1.88985e-05 1.11459 DUDX -24.5214 11.7023 6829.85 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 1522.7944 3455.7194 4582.7178 961.9047 -44.8467 -2136.7994 0.0000 11055.7669 0.0000 19397.2571 0.0000 19397.2571 19397.2571 0.0000 LINE MINIMIZER BRACKET: DX 1.27377e-06 4.41884e-07 DU -2.13174e-05 2.4189e-06 DUDX -24.5214 2.37277 11.7023 LINE MINIMIZER REDUCING GRADIENT FROM 3761.38 TO 3.76138 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 1559.9607 3492.2341 4736.3710 969.4779 -44.8211 -2138.8063 0.0000 11056.2447 0.0000 19630.6609 0.0000 19630.6609 19630.6609 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00445483 DU 0 233.404 DUDX -3761.38 -3761.38 105760 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 1522.9786 3457.1137 4582.9932 961.5935 -44.8441 -2137.5065 0.0000 11055.8143 0.0000 19398.1428 0.0000 19398.1428 19398.1428 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000445483 DU 0 0.885635 DUDX -3761.38 -3761.38 7751.86 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 1522.7670 3456.1206 4582.4254 961.7763 -44.8458 -2137.0433 0.0000 11055.7824 0.0000 19396.9826 0.0000 19396.9826 19396.9826 0.0000 LINE MINIMIZER BRACKET: DX 0.000145722 0.000299761 DU -0.274553 1.16019 DUDX -3761.38 -5.0428 7751.86 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 1522.7719 3456.2098 4582.4113 961.7531 -44.8456 -2137.0920 0.0000 11055.7856 0.0000 19396.9940 0.0000 19396.9940 19396.9940 0.0000 LINE MINIMIZER BRACKET: DX 0.000145722 2.99761e-05 DU -0.274553 0.0114542 DUDX -3761.38 -5.0428 768.942 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 1522.7673 3456.1294 4582.4233 961.7739 -44.8458 -2137.0482 0.0000 11055.7828 0.0000 19396.9827 0.0000 19396.9827 19396.9827 0.0000 LINE MINIMIZER BRACKET: DX 0.000145722 2.99761e-06 DU -0.274553 0.000107126 DUDX -3761.38 -5.0428 72.3369 PRESSURE: 1320 0 0 0 0 0 0 0 0 0 GPRESSURE: 1320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1320 1522.7670 3456.1215 4582.4252 961.7760 -44.8458 -2137.0438 0.0000 11055.7825 0.0000 19396.9826 0.0000 19396.9826 19396.9826 0.0000 LINE MINIMIZER BRACKET: DX 2.99761e-07 2.69785e-06 DU -7.21968e-06 0.000114346 DUDX -5.0428 2.69498 72.3369 LINE MINIMIZER REDUCING GRADIENT FROM 2734.51 TO 2.73451 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 1543.4996 3491.2342 4776.6186 966.7849 -44.8616 -2146.5208 0.0000 11056.3401 0.0000 19643.0950 0.0000 19643.0950 19643.0950 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00587584 DU 0 246.112 DUDX -2734.51 -2734.51 87013.3 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 1522.0522 3457.5663 4584.6393 961.2027 -44.8475 -2138.5433 0.0000 11055.8378 0.0000 19397.9076 0.0000 19397.9076 19397.9076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000587584 DU 0 0.924976 DUDX -2734.51 -2734.51 5909.93 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 1522.4731 3456.5296 4582.7342 961.5693 -44.8464 -2137.5333 0.0000 11055.8000 0.0000 19396.7266 0.0000 19396.7266 19396.7266 0.0000 LINE MINIMIZER BRACKET: DX 0.000186454 0.00040113 DU -0.256024 1.181 DUDX -2734.51 -9.07688 5909.93 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 1522.4180 3456.6236 4582.8483 961.5278 -44.8465 -2137.6370 0.0000 11055.8038 0.0000 19396.7380 0.0000 19396.7380 19396.7380 0.0000 LINE MINIMIZER BRACKET: DX 0.000186454 4.0113e-05 DU -0.256024 0.0114438 DUDX -2734.51 -9.07688 579.429 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 1522.4674 3456.5389 4582.7449 961.5651 -44.8464 -2137.5437 0.0000 11055.8004 0.0000 19396.7266 0.0000 19396.7266 19396.7266 0.0000 LINE MINIMIZER BRACKET: DX 0.000186454 4.0113e-06 DU -0.256024 8.12523e-05 DUDX -2734.51 -9.07688 49.7394 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 1522.4722 3456.5311 4582.7359 961.5686 -44.8464 -2137.5349 0.0000 11055.8001 0.0000 19396.7266 0.0000 19396.7266 19396.7266 0.0000 LINE MINIMIZER BRACKET: DX 6.20638e-07 3.39066e-06 DU -2.68675e-06 8.39391e-05 DUDX -9.07688 0.0228282 49.7394 LINE MINIMIZER REDUCING GRADIENT FROM 3134.68 TO 3.13468 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 1551.5554 3481.6262 4685.8283 970.8159 -44.8517 -2133.1354 0.0000 11056.3566 0.0000 19568.1953 0.0000 19568.1953 19568.1953 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00473451 DU 0 171.469 DUDX -3134.68 -3134.68 75549.4 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 1522.3765 3456.9953 4582.5574 961.7061 -44.8470 -2137.5370 0.0000 11055.8554 0.0000 19397.1066 0.0000 19397.1066 19397.1066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000473451 DU 0 0.380018 DUDX -3134.68 -3134.68 4741.72 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 1522.3545 3456.6614 4582.3848 961.6025 -44.8466 -2137.5475 0.0000 11055.8221 0.0000 19396.4311 0.0000 19396.4311 19396.4311 0.0000 LINE MINIMIZER BRACKET: DX 0.000188467 0.000284984 DU -0.295471 0.675489 DUDX -3134.68 -0.525413 4741.72 LINE MINIMIZER REDUCING GRADIENT FROM 2382.38 TO 2.38238 PRESSURE: 1330 0 0 0 0 0 0 0 0 0 GPRESSURE: 1330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1330 1547.4972 3481.7046 4647.0385 962.9901 -44.8613 -2135.6453 0.0000 11056.3940 0.0000 19515.1179 0.0000 19515.1179 19515.1179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00556441 DU 0 118.687 DUDX -2382.38 -2382.38 45202.3 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 1522.1372 3457.4306 4582.4371 961.1297 -44.8482 -2137.7484 0.0000 11055.8790 0.0000 19396.4169 0.0000 19396.4169 19396.4169 0.0000 LINE MINIMIZER BRACKET: DX 0.000556441 0.00500797 DU -0.0141533 118.701 DUDX -2382.38 2332.99 45202.3 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 1522.1693 3457.0019 4582.2348 961.3466 -44.8474 -2137.6599 0.0000 11055.8508 0.0000 19396.0960 0.0000 19396.0960 19396.0960 0.0000 LINE MINIMIZER BRACKET: DX 0.000281221 0.00027522 DU -0.335095 0.320942 DUDX -2382.38 -0.361099 2332.99 LINE MINIMIZER REDUCING GRADIENT FROM 1811.35 TO 1.81135 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 1538.9205 3464.6058 4665.7937 965.4199 -44.8501 -2134.0598 0.0000 11056.4169 0.0000 19512.2469 0.0000 19512.2469 19512.2469 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00639249 DU 0 116.151 DUDX -1811.35 -1811.35 38070.4 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 1522.1569 3456.4652 4583.0461 961.0818 -44.8478 -2137.5930 0.0000 11055.9071 0.0000 19396.2163 0.0000 19396.2163 19396.2163 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000639249 DU 0 0.120293 DUDX -1811.35 -1811.35 2188.24 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 1522.1175 3456.7230 4582.3939 961.2082 -44.8476 -2137.6377 0.0000 11055.8763 0.0000 19395.8337 0.0000 19395.8337 19395.8337 0.0000 LINE MINIMIZER BRACKET: DX 0.000289544 0.000349705 DU -0.262273 0.382566 DUDX -1811.35 -0.175235 2188.24 LINE MINIMIZER REDUCING GRADIENT FROM 2906.44 TO 2.90644 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 1535.9867 3466.2866 4686.4655 963.7288 -44.8468 -2138.4749 0.0000 11056.4645 0.0000 19525.6103 0.0000 19525.6103 19525.6103 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00401021 DU 0 129.777 DUDX -2906.44 -2906.44 63160.1 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 1521.7972 3456.5678 4583.9314 960.9213 -44.8476 -2138.0458 0.0000 11055.9349 0.0000 19396.2592 0.0000 19396.2592 19396.2592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000401021 DU 0 0.425453 DUDX -2906.44 -2906.44 4979.85 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 1521.9564 3456.6382 4582.6847 961.0880 -44.8476 -2137.7956 0.0000 11055.8978 0.0000 19395.6219 0.0000 19395.6219 19395.6219 0.0000 LINE MINIMIZER BRACKET: DX 0.000146891 0.00025413 DU -0.211813 0.637266 DUDX -2906.44 15.8914 4979.85 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 1521.9703 3456.6452 4582.6412 961.0993 -44.8476 -2137.7802 0.0000 11055.8956 0.0000 19395.6238 0.0000 19395.6238 19395.6238 0.0000 LINE MINIMIZER BRACKET: DX 1.46891e-05 0.00025413 DU -0.001916 0.637266 DUDX -274.614 15.8914 4979.85 PRESSURE: 1340 0 0 0 0 0 0 0 0 0 GPRESSURE: 1340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1340 1521.9578 3456.6389 4582.6802 961.0891 -44.8476 -2137.7940 0.0000 11055.8975 0.0000 19395.6219 0.0000 19395.6219 19395.6219 0.0000 LINE MINIMIZER BRACKET: DX 1.32202e-05 1.46891e-06 DU -0.00193514 1.91398e-05 DUDX -274.614 -13.1417 15.8914 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 1521.9574 3456.6387 4582.6813 961.0889 -44.8476 -2137.7944 0.0000 11055.8976 0.0000 19395.6219 0.0000 19395.6219 19395.6219 0.0000 LINE MINIMIZER BRACKET: DX 1.32202e-05 3.68798e-07 DU -0.00193514 9.71572e-06 DUDX -274.614 -13.1417 -5.85208 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 1521.9578 3456.6389 4582.6802 961.0891 -44.8476 -2137.7940 0.0000 11055.8975 0.0000 19395.6219 0.0000 19395.6219 19395.6219 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3048.22 TO 3.04822 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 1537.7041 3470.7181 4649.0514 963.3449 -44.7775 -2131.6062 0.0000 11056.4869 0.0000 19500.9216 0.0000 19500.9216 19500.9216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00358674 DU 0 105.3 DUDX -3048.22 -3048.22 59960.4 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 1521.8944 3456.9527 4582.5242 960.7660 -44.8407 -2137.5068 0.0000 11055.9562 0.0000 19395.7461 0.0000 19395.7461 19395.7461 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000358674 DU 0 0.124184 DUDX -3048.22 -3048.22 3727.37 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 1521.8842 3456.7499 4582.4095 960.9281 -44.8445 -2137.6741 0.0000 11055.9239 0.0000 19395.3770 0.0000 19395.3770 19395.3770 0.0000 LINE MINIMIZER BRACKET: DX 0.000161045 0.000197629 DU -0.244915 0.369099 DUDX -3048.22 3.8892 3727.37 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 1521.8882 3456.7366 4582.4218 960.9430 -44.8448 -2137.6867 0.0000 11055.9212 0.0000 19395.3794 0.0000 19395.3794 19395.3794 0.0000 LINE MINIMIZER BRACKET: DX 1.61045e-05 0.000197629 DU -0.00238658 0.369099 DUDX -300.605 3.8892 3727.37 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 1521.8845 3456.7485 4582.4106 960.9296 -44.8445 -2137.6753 0.0000 11055.9236 0.0000 19395.3770 0.0000 19395.3770 19395.3770 0.0000 LINE MINIMIZER BRACKET: DX 1.61045e-06 0.000197629 DU -2.52762e-05 0.369099 DUDX -26.553 3.8892 3727.37 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 1521.8842 3456.7498 4582.4096 960.9283 -44.8445 -2137.6742 0.0000 11055.9238 0.0000 19395.3770 0.0000 19395.3770 19395.3770 0.0000 LINE MINIMIZER BRACKET: DX 1.61045e-07 0.000197629 DU -8.3015e-07 0.369099 DUDX 0.845062 3.8892 3727.37 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 1521.8842 3456.7499 4582.4095 960.9281 -44.8445 -2137.6741 0.0000 11055.9239 0.0000 19395.3770 0.0000 19395.3770 19395.3770 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2368.09 TO 2.36809 PRESSURE: 1350 0 0 0 0 0 0 0 0 0 GPRESSURE: 1350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1350 1538.1584 3453.2136 4640.8911 971.4772 -44.7879 -2124.8284 0.0000 11056.5153 0.0000 19490.6395 0.0000 19490.6395 19490.6395 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00431655 DU 0 95.2625 DUDX -2368.09 -2368.09 45554 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 1521.9921 3455.3930 4582.0331 961.5325 -44.8389 -2136.6454 0.0000 11055.9827 0.0000 19395.4491 0.0000 19395.4491 19395.4491 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000431655 DU 0 0.0721166 DUDX -2368.09 -2368.09 2691.38 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 1521.8926 3456.0886 4582.0511 961.1977 -44.8419 -2137.2006 0.0000 11055.9513 0.0000 19395.1388 0.0000 19395.1388 19395.1388 0.0000 LINE MINIMIZER BRACKET: DX 0.000201604 0.000230051 DU -0.238158 0.310274 DUDX -2368.09 3.0472 2691.38 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 1521.8884 3456.1526 4582.0725 961.1697 -44.8421 -2137.2485 0.0000 11055.9486 0.0000 19395.1411 0.0000 19395.1411 19395.1411 0.0000 LINE MINIMIZER BRACKET: DX 2.01604e-05 0.000230051 DU -0.00232517 0.310274 DUDX -233.424 3.0472 2691.38 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 1521.8921 3456.0950 4582.0531 961.1949 -44.8419 -2137.2054 0.0000 11055.9511 0.0000 19395.1388 0.0000 19395.1388 19395.1388 0.0000 LINE MINIMIZER BRACKET: DX 2.01604e-06 0.000230051 DU -2.60111e-05 0.310274 DUDX -20.5935 3.0472 2691.38 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 1521.8925 3456.0893 4582.0513 961.1974 -44.8419 -2137.2011 0.0000 11055.9513 0.0000 19395.1388 0.0000 19395.1388 19395.1388 0.0000 LINE MINIMIZER BRACKET: DX 1.81444e-06 2.01604e-07 DU -3.81588e-05 1.21477e-05 DUDX -20.5935 0.683195 3.0472 LINE MINIMIZER REDUCING GRADIENT FROM 1952.54 TO 1.95254 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 1535.8585 3463.7224 4646.9126 961.1731 -44.7886 -2130.9652 0.0000 11056.5500 0.0000 19488.4629 0.0000 19488.4629 19488.4629 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00482118 DU 0 93.3241 DUDX -1952.54 -1952.54 40943 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 1521.7872 3455.9283 4582.4512 960.6954 -44.8366 -2136.8249 0.0000 11056.0109 0.0000 19395.2114 0.0000 19395.2114 19395.2114 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000482118 DU 0 0.0725873 DUDX -1952.54 -1952.54 2256.8 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 1521.8023 3455.9889 4582.0722 960.9505 -44.8394 -2137.0333 0.0000 11055.9790 0.0000 19394.9202 0.0000 19394.9202 19394.9202 0.0000 LINE MINIMIZER BRACKET: DX 0.000223802 0.000258316 DU -0.218647 0.291234 DUDX -1952.54 -0.941565 2256.8 LINE MINIMIZER REDUCING GRADIENT FROM 1744.98 TO 1.74498 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 1534.0511 3459.3254 4643.9155 962.9212 -44.8167 -2128.7980 0.0000 11056.5763 0.0000 19483.1748 0.0000 19483.1748 19483.1748 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00499969 DU 0 88.2546 DUDX -1744.98 -1744.98 36323.7 PRESSURE: 1360 0 0 0 0 0 0 0 0 0 GPRESSURE: 1360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1360 1521.5178 3455.4939 4582.5285 960.7740 -44.8372 -2136.4662 0.0000 11056.0384 0.0000 19395.0491 0.0000 19395.0491 19395.0491 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000499969 DU 0 0.12895 DUDX -1744.98 -1744.98 2254.44 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 1521.6371 3455.7507 4582.1063 960.8633 -44.8385 -2136.7932 0.0000 11056.0048 0.0000 19394.7304 0.0000 19394.7304 19394.7304 0.0000 LINE MINIMIZER BRACKET: DX 0.000217794 0.000282175 DU -0.18971 0.318659 DUDX -1744.98 1.92461 2254.44 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 1521.6507 3455.7730 4582.0914 960.8713 -44.8386 -2136.8177 0.0000 11056.0022 0.0000 19394.7323 0.0000 19394.7323 19394.7323 0.0000 LINE MINIMIZER BRACKET: DX 2.17794e-05 0.000282175 DU -0.00186012 0.318659 DUDX -172.444 1.92461 2254.44 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 1521.6384 3455.7530 4582.1046 960.8640 -44.8385 -2136.7957 0.0000 11056.0046 0.0000 19394.7305 0.0000 19394.7305 19394.7305 0.0000 LINE MINIMIZER BRACKET: DX 2.17794e-06 0.000282175 DU -2.97738e-05 0.318659 DUDX -15.509 1.92461 2254.44 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 1521.6372 3455.7510 4582.1061 960.8633 -44.8385 -2136.7935 0.0000 11056.0048 0.0000 19394.7304 0.0000 19394.7304 19394.7304 0.0000 LINE MINIMIZER BRACKET: DX 2.17794e-07 0.000282175 DU -5.4832e-06 0.318659 DUDX 0.181286 1.92461 2254.44 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 1521.6371 3455.7507 4582.1063 960.8633 -44.8385 -2136.7932 0.0000 11056.0048 0.0000 19394.7304 0.0000 19394.7304 19394.7304 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2137.04 TO 2.13704 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 1533.2719 3468.4735 4658.2978 960.1349 -44.7963 -2134.3852 0.0000 11056.6222 0.0000 19497.6187 0.0000 19497.6187 19497.6187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00385431 DU 0 102.888 DUDX -2137.04 -2137.04 55078.9 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 1521.3793 3456.1787 4582.6882 960.2973 -44.8343 -2136.7602 0.0000 11056.0663 0.0000 19395.0152 0.0000 19395.0152 19395.0152 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000385431 DU 0 0.28477 DUDX -2137.04 -2137.04 3623.28 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 1521.5048 3455.8877 4582.1400 960.6402 -44.8369 -2136.7864 0.0000 11056.0277 0.0000 19394.5771 0.0000 19394.5771 19394.5771 0.0000 LINE MINIMIZER BRACKET: DX 0.000143205 0.000242225 DU -0.153299 0.438069 DUDX -2137.04 -2.86877 3623.28 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 1521.4867 3455.9135 4582.1670 960.6040 -44.8367 -2136.7846 0.0000 11056.0316 0.0000 19394.5815 0.0000 19394.5815 19394.5815 0.0000 LINE MINIMIZER BRACKET: DX 0.000143205 2.42225e-05 DU -0.153299 0.004329 DUDX -2137.04 -2.86877 358.839 PRESSURE: 1370 0 0 0 0 0 0 0 0 0 GPRESSURE: 1370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1370 1521.5030 3455.8903 4582.1424 960.6366 -44.8369 -2136.7862 0.0000 11056.0281 0.0000 19394.5772 0.0000 19394.5772 19394.5772 0.0000 LINE MINIMIZER BRACKET: DX 0.000143205 2.42225e-06 DU -0.153299 4.61994e-05 DUDX -2137.04 -2.86877 33.2928 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 1521.5046 3455.8880 4582.1402 960.6398 -44.8369 -2136.7863 0.0000 11056.0277 0.0000 19394.5771 0.0000 19394.5771 19394.5771 0.0000 LINE MINIMIZER BRACKET: DX 2.42225e-07 2.18003e-06 DU -1.86421e-05 6.48415e-05 DUDX -2.86877 0.747285 33.2928 LINE MINIMIZER REDUCING GRADIENT FROM 1738.87 TO 1.73887 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 1533.5407 3462.4813 4642.9563 961.8612 -44.8147 -2138.8937 0.0000 11056.6811 0.0000 19473.8121 0.0000 19473.8121 19473.8121 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00457833 DU 0 79.235 DUDX -1738.87 -1738.87 35575.8 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 1521.5350 3455.7959 4582.9028 960.3862 -44.8348 -2137.1958 0.0000 11056.0928 0.0000 19394.6822 0.0000 19394.6822 19394.6822 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000457833 DU 0 0.10503 DUDX -1738.87 -1738.87 2191.51 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 1521.4860 3455.8268 4582.3236 960.5173 -44.8360 -2136.9726 0.0000 11056.0564 0.0000 19394.4016 0.0000 19394.4016 19394.4016 0.0000 LINE MINIMIZER BRACKET: DX 0.000202236 0.000255597 DU -0.175524 0.280554 DUDX -1738.87 1.78751 2191.51 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 1521.4855 3455.8315 4582.2943 960.5288 -44.8361 -2136.9544 0.0000 11056.0536 0.0000 19394.4033 0.0000 19394.4033 19394.4033 0.0000 LINE MINIMIZER BRACKET: DX 2.02236e-05 0.000255597 DU -0.00173479 0.280554 DUDX -171.963 1.78751 2191.51 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 1521.4859 3455.8273 4582.3206 960.5185 -44.8360 -2136.9708 0.0000 11056.0562 0.0000 19394.4016 0.0000 19394.4016 19394.4016 0.0000 LINE MINIMIZER BRACKET: DX 2.02236e-06 0.000255597 DU -2.6622e-05 0.280554 DUDX -15.5844 1.78751 2191.51 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 1521.4859 3455.8269 4582.3233 960.5175 -44.8360 -2136.9724 0.0000 11056.0564 0.0000 19394.4016 0.0000 19394.4016 19394.4016 0.0000 LINE MINIMIZER BRACKET: DX 2.02236e-07 0.000255597 DU -4.54014e-06 0.280554 DUDX 0.0503649 1.78751 2191.51 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 1521.4860 3455.8268 4582.3236 960.5173 -44.8360 -2136.9726 0.0000 11056.0564 0.0000 19394.4016 0.0000 19394.4016 19394.4016 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1897.23 TO 1.89723 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 1539.4505 3458.3071 4643.3810 966.5605 -44.7917 -2131.7365 0.0000 11056.7201 0.0000 19487.8910 0.0000 19487.8910 19487.8910 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00406766 DU 0 93.4894 DUDX -1897.23 -1897.23 46462.4 PRESSURE: 1380 0 0 0 0 0 0 0 0 0 GPRESSURE: 1380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1380 1522.1875 3455.3036 4581.9635 960.6578 -44.8317 -2136.7101 0.0000 11056.1225 0.0000 19394.6931 0.0000 19394.6931 19394.6931 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000406766 DU 0 0.291476 DUDX -1897.23 -1897.23 3317.4 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 1521.7124 3455.6173 4582.0144 960.5558 -44.8344 -2136.8839 0.0000 11056.0804 0.0000 19394.2620 0.0000 19394.2620 19394.2620 0.0000 LINE MINIMIZER BRACKET: DX 0.000147626 0.00025914 DU -0.139588 0.431064 DUDX -1897.23 4.26581 3317.4 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 1521.6883 3455.6372 4582.0361 960.5514 -44.8346 -2136.8931 0.0000 11056.0780 0.0000 19394.2633 0.0000 19394.2633 19394.2633 0.0000 LINE MINIMIZER BRACKET: DX 1.47626e-05 0.00025914 DU -0.0013266 0.431064 DUDX -185.427 4.26581 3317.4 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 1521.7100 3455.6193 4582.0165 960.5554 -44.8344 -2136.8848 0.0000 11056.0802 0.0000 19394.2620 0.0000 19394.2620 19394.2620 0.0000 LINE MINIMIZER BRACKET: DX 1.47626e-06 0.00025914 DU -5.26014e-06 0.431064 DUDX -14.6989 4.26581 3317.4 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 1521.7118 3455.6178 4582.0149 960.5557 -44.8344 -2136.8842 0.0000 11056.0804 0.0000 19394.2620 0.0000 19394.2620 19394.2620 0.0000 LINE MINIMIZER BRACKET: DX 4.02189e-07 0.00025914 DU -6.92351e-06 0.431064 DUDX -0.900792 4.26581 3317.4 LINE MINIMIZER REDUCING GRADIENT FROM 1596.45 TO 1.59645 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 1537.8184 3460.5027 4618.7096 964.3498 -44.8319 -2138.6060 0.0000 11056.7804 0.0000 19454.7230 0.0000 19454.7230 19454.7230 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00474371 DU 0 60.461 DUDX -1596.45 -1596.45 26962.7 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 1522.0906 3455.3414 4582.1021 960.6250 -44.8343 -2137.2836 0.0000 11056.1501 0.0000 19394.1912 0.0000 19394.1912 19394.1912 0.0000 LINE MINIMIZER BRACKET: DX 0.000474371 0.00426934 DU -0.0708292 60.5318 DUDX -1596.45 1296.18 26962.7 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 1521.8869 3455.4443 4581.9629 960.5854 -44.8344 -2137.1107 0.0000 11056.1188 0.0000 19394.0533 0.0000 19394.0533 19394.0533 0.0000 LINE MINIMIZER BRACKET: DX 0.000261686 0.000212686 DU -0.208766 0.137937 DUDX -1596.45 0.479993 1296.18 LINE MINIMIZER REDUCING GRADIENT FROM 1296.71 TO 1.29671 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 1535.2957 3469.3315 4619.0525 962.3662 -44.8371 -2135.6373 0.0000 11056.8598 0.0000 19462.4313 0.0000 19462.4313 19462.4313 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00564635 DU 0 68.3781 DUDX -1296.71 -1296.71 25534.6 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 1522.0419 3456.0693 4581.4239 960.3503 -44.8348 -2137.1677 0.0000 11056.1926 0.0000 19394.0755 0.0000 19394.0755 19394.0755 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000564635 DU 0 0.0222105 DUDX -1296.71 -1296.71 1376.15 PRESSURE: 1390 0 0 0 0 0 0 0 0 0 GPRESSURE: 1390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1390 1521.9291 3455.7264 4581.5843 960.4598 -44.8346 -2137.1441 0.0000 11056.1546 0.0000 19393.8756 0.0000 19393.8756 19393.8756 0.0000 LINE MINIMIZER BRACKET: DX 0.000274005 0.000290629 DU -0.177693 0.199904 DUDX -1296.71 -0.141211 1376.15 LINE MINIMIZER REDUCING GRADIENT FROM 1352.97 TO 1.35297 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 1532.0979 3458.4850 4662.5836 969.2148 -44.8619 -2136.8515 0.0000 11056.9231 0.0000 19497.5909 0.0000 19497.5909 19497.5909 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00530233 DU 0 103.715 DUDX -1352.97 -1352.97 38774.2 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 1521.7569 3455.4387 4582.2321 960.8625 -44.8374 -2137.3441 0.0000 11056.2311 0.0000 19394.3398 0.0000 19394.3398 19394.3398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000530233 DU 0 0.464239 DUDX -1352.97 -1352.97 3092.54 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 1521.8488 3455.6260 4581.5895 960.5707 -44.8354 -2137.2103 0.0000 11056.1778 0.0000 19393.7670 0.0000 19393.7670 19393.7670 0.0000 LINE MINIMIZER BRACKET: DX 0.000160957 0.000369276 DU -0.108528 0.572767 DUDX -1352.97 3.72148 3092.54 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 1521.8557 3455.6355 4581.5814 960.5591 -44.8354 -2137.2038 0.0000 11056.1755 0.0000 19393.7681 0.0000 19393.7681 19393.7681 0.0000 LINE MINIMIZER BRACKET: DX 1.60957e-05 0.000369276 DU -0.00102817 0.572767 DUDX -131.678 3.72148 3092.54 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 1521.8495 3455.6269 4581.5886 960.5695 -44.8354 -2137.2096 0.0000 11056.1776 0.0000 19393.7671 0.0000 19393.7671 19393.7671 0.0000 LINE MINIMIZER BRACKET: DX 1.60957e-06 0.000369276 DU -2.0955e-05 0.572767 DUDX -9.81573 3.72148 3092.54 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 1521.8489 3455.6261 4581.5894 960.5705 -44.8354 -2137.2102 0.0000 11056.1778 0.0000 19393.7670 0.0000 19393.7670 19393.7670 0.0000 LINE MINIMIZER BRACKET: DX 1.43066e-06 1.78908e-07 DU -2.17706e-05 8.15566e-07 DUDX -9.81573 2.21682 3.72148 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 1521.8489 3455.6262 4581.5893 960.5704 -44.8354 -2137.2101 0.0000 11056.1778 0.0000 19393.7670 0.0000 19393.7670 19393.7670 0.0000 LINE MINIMIZER BRACKET: DX 1.2876e-06 1.43066e-07 DU -2.20759e-05 3.05365e-07 DUDX -9.81573 1.01359 2.21682 LINE MINIMIZER REDUCING GRADIENT FROM 1563.96 TO 1.56396 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 1532.2825 3467.4380 4634.4937 964.7343 -44.8139 -2137.3902 0.0000 11056.9540 0.0000 19473.6983 0.0000 19473.6983 19473.6983 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00443968 DU 0 79.9313 DUDX -1563.96 -1563.96 37637.3 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 1521.7062 3456.1051 4581.5405 960.5748 -44.8334 -2137.4234 0.0000 11056.2551 0.0000 19393.9249 0.0000 19393.9249 19393.9249 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000443968 DU 0 0.157882 DUDX -1563.96 -1563.96 2283.43 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1400 1521.7589 3455.8023 4581.4301 960.5615 -44.8346 -2137.3023 0.0000 11056.2093 0.0000 19393.6252 0.0000 19393.6252 19393.6252 0.0000 LINE MINIMIZER BRACKET: DX 0.00018086 0.000263108 DU -0.141782 0.299664 DUDX -1563.96 -2.65374 2283.43 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 1521.7495 3455.8301 4581.4229 960.5614 -44.8345 -2137.3151 0.0000 11056.2138 0.0000 19393.6282 0.0000 19393.6282 19393.6282 0.0000 LINE MINIMIZER BRACKET: DX 0.00018086 2.63108e-05 DU -0.141782 0.00292473 DUDX -1563.96 -2.65374 225.171 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 1521.7580 3455.8051 4581.4292 960.5614 -44.8346 -2137.3036 0.0000 11056.2097 0.0000 19393.6253 0.0000 19393.6253 19393.6253 0.0000 LINE MINIMIZER BRACKET: DX 0.00018086 2.63108e-06 DU -0.141782 2.23331e-05 DUDX -1563.96 -2.65374 20.1209 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 1521.7588 3455.8027 4581.4300 960.5615 -44.8346 -2137.3024 0.0000 11056.2093 0.0000 19393.6253 0.0000 19393.6253 19393.6253 0.0000 LINE MINIMIZER BRACKET: DX 0.00018086 3.13329e-07 DU -0.141782 1.17254e-05 DUDX -1563.96 -2.65374 0.0583606 LINE MINIMIZER REDUCING GRADIENT FROM 1545.08 TO 1.54508 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 1531.8640 3469.0724 4630.4892 961.2724 -44.8298 -2141.1247 0.0000 11057.0001 0.0000 19463.7436 0.0000 19463.7436 19463.7436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0044406 DU 0 70.1184 DUDX -1545.08 -1545.08 33156.6 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 1521.5979 3456.5368 4581.6516 960.3123 -44.8342 -2137.8514 0.0000 11056.2881 0.0000 19393.7010 0.0000 19393.7010 19393.7010 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00044406 DU 0 0.075784 DUDX -1545.08 -1545.08 1890.76 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 1521.6540 3456.1168 4581.4031 960.4407 -44.8344 -2137.5542 0.0000 11056.2448 0.0000 19393.4706 0.0000 19393.4706 19393.4706 0.0000 LINE MINIMIZER BRACKET: DX 0.000199945 0.000244115 DU -0.154701 0.230485 DUDX -1545.08 -1.21227 1890.76 LINE MINIMIZER REDUCING GRADIENT FROM 1533.74 TO 1.53374 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 1531.7690 3462.4916 4617.7706 965.1434 -44.8524 -2139.5689 0.0000 11057.0291 0.0000 19449.7823 0.0000 19449.7823 19449.7823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0043946 DU 0 56.3117 DUDX -1533.74 -1533.74 26821.8 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 1521.7753 3456.1662 4581.3174 960.5653 -44.8363 -2137.8714 0.0000 11056.3229 0.0000 19393.4393 0.0000 19393.4393 19393.4393 0.0000 LINE MINIMIZER BRACKET: DX 0.00043946 0.00395514 DU -0.0312198 56.3429 DUDX -1533.74 1389.37 26821.8 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 1521.6928 3456.1264 4581.2519 960.4964 -44.8354 -2137.7238 0.0000 11056.2857 0.0000 19393.2940 0.0000 19393.2940 19393.2940 0.0000 LINE MINIMIZER BRACKET: DX 0.000230419 0.000209042 DU -0.176553 0.145333 DUDX -1533.74 0.678291 1389.37 LINE MINIMIZER REDUCING GRADIENT FROM 1553.81 TO 1.55381 PRESSURE: 1410 0 0 0 0 0 0 0 0 0 GPRESSURE: 1410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1410 1531.4604 3458.6574 4610.8161 962.0102 -44.8510 -2140.0890 0.0000 11057.0964 0.0000 19435.1005 0.0000 19435.1005 19435.1005 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00430723 DU 0 41.8065 DUDX -1553.81 -1553.81 20844.2 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 1521.7951 3455.8743 4581.5520 960.4486 -44.8371 -2138.0855 0.0000 11056.3665 0.0000 19393.1139 0.0000 19393.1139 19393.1139 0.0000 LINE MINIMIZER BRACKET: DX 0.000430723 0.00387651 DU -0.180077 41.9866 DUDX -1553.81 716.756 20844.2 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 1521.7418 3455.9418 4581.3925 960.4589 -44.8366 -2137.9742 0.0000 11056.3410 0.0000 19393.0652 0.0000 19393.0652 19393.0652 0.0000 LINE MINIMIZER BRACKET: DX 0.000294702 0.000136021 DU -0.228836 0.0487594 DUDX -1553.81 0.330043 716.756 LINE MINIMIZER REDUCING GRADIENT FROM 1957.46 TO 1.95746 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 1530.8151 3463.7850 4615.1496 963.2394 -44.8142 -2139.7816 0.0000 11057.1832 0.0000 19445.5764 0.0000 19445.5764 19445.5764 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00340809 DU 0 52.5113 DUDX -1957.46 -1957.46 32186 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 1521.8721 3456.2861 4581.0630 960.4670 -44.8345 -2138.2803 0.0000 11056.4249 0.0000 19392.9983 0.0000 19392.9983 19392.9983 0.0000 LINE MINIMIZER BRACKET: DX 0.000340809 0.00306728 DU -0.0668306 52.5781 DUDX -1957.46 1566.45 32186 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 1521.7928 3456.1211 4581.1056 960.4558 -44.8354 -2138.1477 0.0000 11056.3876 0.0000 19392.8798 0.0000 19392.8798 19392.8798 0.0000 LINE MINIMIZER BRACKET: DX 0.000189363 0.000151446 DU -0.185409 0.118578 DUDX -1957.46 -0.402931 1566.45 LINE MINIMIZER REDUCING GRADIENT FROM 2840.29 TO 2.84029 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 1527.8852 3458.2788 4612.5257 965.4782 -44.8331 -2139.7871 0.0000 11057.2645 0.0000 19436.8122 0.0000 19436.8122 19436.8122 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238428 DU 0 43.9325 DUDX -2840.29 -2840.29 38972.9 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 1521.7092 3455.9594 4581.0753 960.7521 -44.8353 -2138.4116 0.0000 11056.4750 0.0000 19392.7241 0.0000 19392.7241 19392.7241 0.0000 LINE MINIMIZER BRACKET: DX 0.000238428 0.00214585 DU -0.155686 44.0882 DUDX -2840.29 1528.23 38972.9 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 1521.7210 3456.0066 4581.0022 960.6430 -44.8354 -2138.3217 0.0000 11056.4443 0.0000 19392.6601 0.0000 19392.6601 19392.6601 0.0000 LINE MINIMIZER BRACKET: DX 0.000154902 8.35255e-05 DU -0.21963 0.0639441 DUDX -2840.29 2.0537 1528.23 LINE MINIMIZER REDUCING GRADIENT FROM 2010.66 TO 2.01066 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 1523.1327 3458.8102 4611.4235 962.0059 -44.8312 -2135.9986 0.0000 11057.3697 0.0000 19431.9122 0.0000 19431.9122 19431.9122 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00341259 DU 0 39.2521 DUDX -2010.66 -2010.66 24923.2 PRESSURE: 1420 0 0 0 0 0 0 0 0 0 GPRESSURE: 1420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1420 1521.3425 3455.9345 4581.1010 960.5548 -44.8351 -2138.1966 0.0000 11056.5365 0.0000 19392.4376 0.0000 19392.4376 19392.4376 0.0000 LINE MINIMIZER BRACKET: DX 0.000341259 0.00307133 DU -0.222559 39.4746 DUDX -2010.66 705.516 24923.2 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 1521.4299 3455.9457 4581.0118 960.5729 -44.8352 -2138.2314 0.0000 11056.5126 0.0000 19392.4063 0.0000 19392.4063 19392.4063 0.0000 LINE MINIMIZER BRACKET: DX 0.000252592 8.86668e-05 DU -0.253838 0.0312791 DUDX -2010.66 0.290504 705.516 LINE MINIMIZER REDUCING GRADIENT FROM 3065.74 TO 3.06574 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 1520.6208 3461.5296 4601.1799 959.3588 -44.8489 -2138.8193 0.0000 11057.5032 0.0000 19416.5240 0.0000 19416.5240 19416.5240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232439 DU 0 24.1177 DUDX -3065.74 -3065.74 23916 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 1520.7357 3456.2068 4581.4248 960.2696 -44.8369 -2138.4278 0.0000 11056.6251 0.0000 19391.9973 0.0000 19391.9973 19391.9973 0.0000 LINE MINIMIZER BRACKET: DX 0.000265071 0.00205932 DU -0.408955 24.5267 DUDX -3065.74 -18.7138 23916 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 1520.3028 3456.4767 4582.0779 960.0633 -44.8383 -2138.5574 0.0000 11056.7126 0.0000 19392.2377 0.0000 19392.2377 19392.2377 0.0000 LINE MINIMIZER BRACKET: DX 0.000265071 0.000205932 DU -0.408955 0.240342 DUDX -3065.74 -18.7138 2353.86 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 1520.6882 3456.2312 4581.4770 960.2478 -44.8371 -2138.4417 0.0000 11056.6339 0.0000 19391.9994 0.0000 19391.9994 19391.9994 0.0000 LINE MINIMIZER BRACKET: DX 0.000265071 2.05932e-05 DU -0.408955 0.00204064 DUDX -3065.74 -18.7138 218.333 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 1520.7309 3456.2092 4581.4299 960.2674 -44.8370 -2138.4292 0.0000 11056.6260 0.0000 19391.9973 0.0000 19391.9973 19391.9973 0.0000 LINE MINIMIZER BRACKET: DX 2.05932e-06 1.85339e-05 DU -4.32133e-05 0.00208385 DUDX -18.7138 4.98881 218.333 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 1520.7314 3456.2090 4581.4294 960.2676 -44.8369 -2138.4291 0.0000 11056.6259 0.0000 19391.9973 0.0000 19391.9973 19391.9973 0.0000 LINE MINIMIZER BRACKET: DX 2.05932e-07 1.85339e-05 DU -4.10464e-06 0.00208385 DUDX 2.61853 4.98881 218.333 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 1520.7309 3456.2092 4581.4299 960.2674 -44.8370 -2138.4292 0.0000 11056.6260 0.0000 19391.9973 0.0000 19391.9973 19391.9973 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3580.74 TO 3.58074 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 1521.4607 3459.4527 4595.7386 963.3522 -44.8234 -2134.8528 0.0000 11057.6908 0.0000 19418.0188 0.0000 19418.0188 19418.0188 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00203218 DU 0 26.0215 DUDX -3580.74 -3580.74 29010.6 PRESSURE: 1430 0 0 0 0 0 0 0 0 0 GPRESSURE: 1430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1430 1520.3534 3456.2076 4580.8580 960.4202 -44.8357 -2138.1417 0.0000 11056.7419 0.0000 19391.6038 0.0000 19391.6038 19391.6038 0.0000 LINE MINIMIZER BRACKET: DX 0.000222049 0.00181013 DU -0.393485 26.415 DUDX -3580.74 34.0372 29010.6 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 1520.3861 3456.2038 4580.8913 960.4029 -44.8358 -2138.1716 0.0000 11056.7303 0.0000 19391.6070 0.0000 19391.6070 19391.6070 0.0000 LINE MINIMIZER BRACKET: DX 2.22049e-05 0.00181013 DU -0.00323685 26.415 DUDX -326.795 34.0372 29010.6 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 1520.3566 3456.2072 4580.8611 960.4185 -44.8357 -2138.1447 0.0000 11056.7408 0.0000 19391.6038 0.0000 19391.6038 19391.6038 0.0000 LINE MINIMIZER BRACKET: DX 1.99844e-05 2.22049e-06 DU -0.00326735 3.05008e-05 DUDX -326.795 -2.03961 34.0372 LINE MINIMIZER REDUCING GRADIENT FROM 3475.24 TO 3.47524 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 1520.7527 3455.5813 4624.6410 963.3473 -44.8391 -2140.2398 0.0000 11057.9071 0.0000 19437.1507 0.0000 19437.1507 19437.1507 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218303 DU 0 45.5469 DUDX -3475.24 -3475.24 44229 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 1519.9560 3455.8748 4581.5020 960.5206 -44.8362 -2138.4800 0.0000 11056.8570 0.0000 19391.3941 0.0000 19391.3941 19391.3941 0.0000 LINE MINIMIZER BRACKET: DX 0.000218303 0.00196473 DU -0.20971 45.7566 DUDX -3475.24 1546.14 44229 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 1520.0691 3455.9710 4581.2119 960.4845 -44.8361 -2138.3796 0.0000 11056.8211 0.0000 19391.3419 0.0000 19391.3419 19391.3419 0.0000 LINE MINIMIZER BRACKET: DX 0.00015098 6.73229e-05 DU -0.261869 0.0521594 DUDX -3475.24 2.68381 1546.14 LINE MINIMIZER REDUCING GRADIENT FROM 3580.6 TO 3.5806 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 1526.2249 3455.2401 4600.8133 963.0650 -44.8275 -2138.8569 0.0000 11058.0685 0.0000 19419.7275 0.0000 19419.7275 19419.7275 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218773 DU 0 28.3856 DUDX -3580.6 -3580.6 29172.9 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 1520.0804 3455.4729 4581.2489 960.5653 -44.8354 -2138.5624 0.0000 11056.9555 0.0000 19390.9253 0.0000 19390.9253 19390.9253 0.0000 LINE MINIMIZER BRACKET: DX 0.00023658 0.00195115 DU -0.416636 28.8023 DUDX -3580.6 55.3506 29172.9 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 1520.0721 3455.5182 4581.2219 960.5550 -44.8354 -2138.5455 0.0000 11056.9421 0.0000 19390.9283 0.0000 19390.9283 19390.9283 0.0000 LINE MINIMIZER BRACKET: DX 2.3658e-05 0.00195115 DU -0.00299118 28.8023 DUDX -307.398 55.3506 29172.9 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 1520.0790 3455.4798 4581.2445 960.5637 -44.8354 -2138.5598 0.0000 11056.9535 0.0000 19390.9252 0.0000 19390.9252 19390.9252 0.0000 LINE MINIMIZER BRACKET: DX 2.00562e-05 3.60174e-06 DU -0.00309117 9.9998e-05 DUDX -307.398 0.137292 55.3506 LINE MINIMIZER REDUCING GRADIENT FROM 4478.07 TO 4.47807 PRESSURE: 1440 0 0 0 0 0 0 0 0 0 GPRESSURE: 1440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1440 1528.6435 3450.6683 4611.5050 965.0232 -44.8423 -2136.5613 0.0000 11058.2915 0.0000 19432.7280 0.0000 19432.7280 19432.7280 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182813 DU 0 41.8028 DUDX -4478.07 -4478.07 48934.8 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 1520.3233 3454.6228 4581.0807 960.8403 -44.8363 -2138.4903 0.0000 11057.0868 0.0000 19390.6272 0.0000 19390.6272 19390.6272 0.0000 LINE MINIMIZER BRACKET: DX 0.000182813 0.00164531 DU -0.297998 42.1008 DUDX -4478.07 1205.64 48934.8 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 1520.2599 3454.7980 4581.0526 960.7783 -44.8361 -2138.5075 0.0000 11057.0584 0.0000 19390.6037 0.0000 19390.6037 19390.6037 0.0000 LINE MINIMIZER BRACKET: DX 0.00014395 3.88626e-05 DU -0.321522 0.0235245 DUDX -4478.07 3.51763 1205.64 LINE MINIMIZER REDUCING GRADIENT FROM 3376.72 TO 3.37672 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 1527.5807 3458.9559 4612.0374 962.5296 -44.8307 -2140.1920 0.0000 11058.5320 0.0000 19434.6129 0.0000 19434.6129 19434.6129 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00255613 DU 0 44.0093 DUDX -3376.72 -3376.72 38081.6 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 1520.3642 3454.7795 4580.8359 960.6902 -44.8359 -2138.7789 0.0000 11057.2052 0.0000 19390.2602 0.0000 19390.2602 19390.2602 0.0000 LINE MINIMIZER BRACKET: DX 0.000255613 0.00230052 DU -0.343438 44.3527 DUDX -3376.72 692.371 38081.6 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 1520.3366 3454.7758 4580.8217 960.7011 -44.8359 -2138.7344 0.0000 11057.1802 0.0000 19390.2452 0.0000 19390.2452 19390.2452 0.0000 LINE MINIMIZER BRACKET: DX 0.00021215 4.34635e-05 DU -0.358458 0.01502 DUDX -3376.72 -0.747333 692.371 LINE MINIMIZER REDUCING GRADIENT FROM 2919.99 TO 2.91999 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 1529.9418 3452.0327 4604.5601 963.5909 -44.8323 -2137.9879 0.0000 11058.8311 0.0000 19426.1364 0.0000 19426.1364 19426.1364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00320676 DU 0 35.8912 DUDX -2919.99 -2919.99 25264.4 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 1520.3744 3453.9483 4580.9566 960.7824 -44.8359 -2138.8141 0.0000 11057.3502 0.0000 19389.7620 0.0000 19389.7620 19389.7620 0.0000 LINE MINIMIZER BRACKET: DX 0.000331757 0.00287501 DU -0.483198 36.3744 DUDX -2919.99 6.80295 25264.4 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 1520.3608 3454.0254 4580.9188 960.7720 -44.8359 -2138.8078 0.0000 11057.3332 0.0000 19389.7666 0.0000 19389.7666 19389.7666 0.0000 LINE MINIMIZER BRACKET: DX 3.31757e-05 0.00287501 DU -0.00463418 36.3744 DUDX -285.784 6.80295 25264.4 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 1520.3730 3453.9559 4580.9526 960.7814 -44.8359 -2138.8135 0.0000 11057.3486 0.0000 19389.7620 0.0000 19389.7620 19389.7620 0.0000 LINE MINIMIZER BRACKET: DX 3.31757e-06 0.00287501 DU -3.66428e-05 36.3744 DUDX -22.4547 6.80295 25264.4 PRESSURE: 1450 0 0 0 0 0 0 0 0 0 GPRESSURE: 1450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1450 1520.3741 3453.9497 4580.9558 960.7822 -44.8359 -2138.8140 0.0000 11057.3499 0.0000 19389.7620 0.0000 19389.7620 19389.7620 0.0000 LINE MINIMIZER BRACKET: DX 6.32263e-07 0.00287501 DU -6.73324e-06 36.3744 DUDX 1.22704 6.80295 25264.4 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 1520.3744 3453.9483 4580.9566 960.7824 -44.8359 -2138.8141 0.0000 11057.3502 0.0000 19389.7620 0.0000 19389.7620 19389.7620 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3046.46 TO 3.04646 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 1528.6547 3461.5877 4624.3148 959.4819 -44.8053 -2138.8452 0.0000 11059.2233 0.0000 19449.6119 0.0000 19449.6119 19449.6119 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00336746 DU 0 59.8499 DUDX -3046.46 -3046.46 38584.5 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 1520.1639 3454.0501 4581.2196 960.2844 -44.8332 -2138.9849 0.0000 11057.5366 0.0000 19389.4365 0.0000 19389.4365 19389.4365 0.0000 LINE MINIMIZER BRACKET: DX 0.000336746 0.00303072 DU -0.325507 60.1754 DUDX -3046.46 1113.67 38584.5 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 1520.1980 3454.0084 4581.0603 960.4097 -44.8339 -2138.9428 0.0000 11057.4867 0.0000 19389.3863 0.0000 19389.3863 19389.3863 0.0000 LINE MINIMIZER BRACKET: DX 0.000246609 9.01373e-05 DU -0.375691 0.0501841 DUDX -3046.46 -0.133954 1113.67 LINE MINIMIZER REDUCING GRADIENT FROM 3279.44 TO 3.27944 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 1531.1911 3456.3376 4650.0495 963.2105 -44.8752 -2139.5723 0.0000 11059.4666 0.0000 19475.8078 0.0000 19475.8078 19475.8078 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0032487 DU 0 86.4215 DUDX -3279.44 -3279.44 55172.5 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 1520.2917 3453.6371 4581.4102 960.3052 -44.8385 -2139.1669 0.0000 11057.6837 0.0000 19389.3225 0.0000 19389.3225 19389.3225 0.0000 LINE MINIMIZER BRACKET: DX 0.00032487 0.00292383 DU -0.06382 86.4853 DUDX -3279.44 2880.2 55172.5 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 1520.2202 3453.7942 4581.0568 960.3434 -44.8364 -2139.0665 0.0000 11057.5915 0.0000 19389.1033 0.0000 19389.1033 19389.1033 0.0000 LINE MINIMIZER BRACKET: DX 0.000172807 0.000152063 DU -0.283055 0.219235 DUDX -3279.44 1.8088 2880.2 LINE MINIMIZER REDUCING GRADIENT FROM 3995.47 TO 3.99547 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 1536.6526 3459.5198 4619.3707 964.4816 -44.8888 -2139.5102 0.0000 11059.5696 0.0000 19455.1954 0.0000 19455.1954 19455.1954 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00262361 DU 0 66.0921 DUDX -3995.47 -3995.47 54054 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 1520.7538 3453.6929 4580.3136 960.3862 -44.8420 -2139.2757 0.0000 11057.7883 0.0000 19388.8171 0.0000 19388.8171 19388.8171 0.0000 LINE MINIMIZER BRACKET: DX 0.000262361 0.00236125 DU -0.286178 66.3783 DUDX -3995.47 1820.25 54054 PRESSURE: 1460 0 0 0 0 0 0 0 0 0 GPRESSURE: 1460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1460 1520.5607 3453.7085 4580.4372 960.3639 -44.8403 -2139.2142 0.0000 11057.7267 0.0000 19388.7425 0.0000 19388.7425 19388.7425 0.0000 LINE MINIMIZER BRACKET: DX 0.000180335 8.20265e-05 DU -0.360709 0.0745304 DUDX -3995.47 -2.07424 1820.25 LINE MINIMIZER REDUCING GRADIENT FROM 3964.55 TO 3.96455 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 1536.7334 3453.9007 4628.0527 964.6685 -44.9150 -2143.7113 0.0000 11059.6991 0.0000 19454.4281 0.0000 19454.4281 19454.4281 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00260439 DU 0 65.6856 DUDX -3964.55 -3964.55 54082 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 1521.0107 3453.1455 4580.5660 960.5061 -44.8482 -2139.8270 0.0000 11057.9230 0.0000 19388.4761 0.0000 19388.4761 19388.4761 0.0000 LINE MINIMIZER BRACKET: DX 0.000260439 0.00234396 DU -0.266434 65.952 DUDX -3964.55 1916.81 54082 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 1520.8356 3453.3148 4580.4093 960.4528 -44.8456 -2139.6312 0.0000 11057.8590 0.0000 19388.3947 0.0000 19388.3947 19388.3947 0.0000 LINE MINIMIZER BRACKET: DX 0.000175534 8.49052e-05 DU -0.347849 0.0814152 DUDX -3964.55 0.645725 1916.81 LINE MINIMIZER REDUCING GRADIENT FROM 3149.55 TO 3.14955 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 1534.9102 3456.7453 4607.5138 966.3865 -44.8879 -2143.1556 0.0000 11059.8060 0.0000 19437.3184 0.0000 19437.3184 19437.3184 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00320791 DU 0 48.9237 DUDX -3149.55 -3149.55 33512.1 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 1521.2020 3453.1844 4579.7376 960.7507 -44.8503 -2140.0988 0.0000 11058.0527 0.0000 19387.9782 0.0000 19387.9782 19387.9782 0.0000 LINE MINIMIZER BRACKET: DX 0.000320791 0.00288712 DU -0.41645 49.3401 DUDX -3149.55 552.115 33512.1 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 1521.1327 3453.1972 4579.7896 960.7020 -44.8496 -2140.0306 0.0000 11058.0238 0.0000 19387.9650 0.0000 19387.9650 19387.9650 0.0000 LINE MINIMIZER BRACKET: DX 0.000272931 4.78605e-05 DU -0.42967 0.0132208 DUDX -3149.55 0.266655 552.115 LINE MINIMIZER REDUCING GRADIENT FROM 3488.31 TO 3.48831 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 1523.2044 3464.1706 4620.4697 959.0730 -44.9023 -2147.5440 0.0000 11059.9669 0.0000 19434.4384 0.0000 19434.4384 19434.4384 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00283851 DU 0 46.4734 DUDX -3488.31 -3488.31 36402.4 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 1520.7074 3453.9919 4580.0395 960.2961 -44.8552 -2140.8680 0.0000 11058.2171 0.0000 19387.5287 0.0000 19387.5287 19387.5287 0.0000 LINE MINIMIZER BRACKET: DX 0.000283851 0.00255466 DU -0.436285 46.9097 DUDX -3488.31 419.112 36402.4 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 1520.7462 3453.9036 4579.9731 960.3370 -44.8546 -2140.7792 0.0000 11058.1964 0.0000 19387.5224 0.0000 19387.5224 19387.5224 0.0000 LINE MINIMIZER BRACKET: DX 0.000253443 3.04084e-05 DU -0.442647 0.00636264 DUDX -3488.31 -0.890275 419.112 LINE MINIMIZER REDUCING GRADIENT FROM 5980.1 TO 5.9801 PRESSURE: 1470 0 0 0 0 0 0 0 0 0 GPRESSURE: 1470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1470 1522.0706 3454.1445 4597.1341 962.8080 -44.9126 -2138.9419 0.0000 11060.1217 0.0000 19412.4244 0.0000 19412.4244 19412.4244 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00186512 DU 0 24.9021 DUDX -5980.1 -5980.1 32038.1 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 1520.3383 3453.6151 4579.2431 960.4934 -44.8642 -2140.6346 0.0000 11058.4928 0.0000 19386.6840 0.0000 19386.6840 19386.6840 0.0000 LINE MINIMIZER BRACKET: DX 0.000288481 0.00157664 DU -0.838362 25.7404 DUDX -5980.1 152.894 32038.1 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 1520.3690 3453.6387 4579.2582 960.4739 -44.8632 -2140.6513 0.0000 11058.4631 0.0000 19386.6884 0.0000 19386.6884 19386.6884 0.0000 LINE MINIMIZER BRACKET: DX 2.88481e-05 0.00157664 DU -0.00438427 25.7404 DUDX -456.343 152.894 32038.1 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 1520.3458 3453.6209 4579.2457 960.4884 -44.8640 -2140.6388 0.0000 11058.4853 0.0000 19386.6835 0.0000 19386.6835 19386.6835 0.0000 LINE MINIMIZER BRACKET: DX 2.16144e-05 7.23372e-06 DU -0.00494138 0.000557108 DUDX -456.343 0.212676 152.894 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 10694.7 TO 10.6947 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 1527.1338 3463.7957 4825.3503 965.5921 -44.8834 -2148.6713 0.0000 11058.5251 0.0000 19646.8425 0.0000 19646.8425 19646.8425 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209849 DU 0 260.159 DUDX -10694.7 -10694.7 249184 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 1519.9924 3454.4427 4581.1172 959.8481 -44.8659 -2141.7747 0.0000 11058.4891 0.0000 19387.2489 0.0000 19387.2489 19387.2489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000209849 DU 0 0.56549 DUDX -10694.7 -10694.7 16249 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 1520.1775 3453.9437 4579.3883 960.2024 -44.8647 -2141.1021 0.0000 11058.4868 0.0000 19386.2319 0.0000 19386.2319 19386.2319 0.0000 LINE MINIMIZER BRACKET: DX 8.38072e-05 0.000126041 DU -0.45152 1.01701 DUDX -10694.7 -53.3776 16249 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 1520.1554 3453.9929 4579.4788 960.1629 -44.8648 -2141.1707 0.0000 11058.4871 0.0000 19386.2414 0.0000 19386.2414 19386.2414 0.0000 LINE MINIMIZER BRACKET: DX 8.38072e-05 1.26041e-05 DU -0.45152 0.00949548 DUDX -10694.7 -53.3776 1561.06 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 1520.1753 3453.9486 4579.3965 960.1984 -44.8647 -2141.1090 0.0000 11058.4869 0.0000 19386.2320 0.0000 19386.2320 19386.2320 0.0000 LINE MINIMIZER BRACKET: DX 8.38072e-05 1.26041e-06 DU -0.45152 3.79101e-05 DUDX -10694.7 -53.3776 107.904 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 1520.1768 3453.9453 4579.3909 960.2011 -44.8647 -2141.1043 0.0000 11058.4868 0.0000 19386.2319 0.0000 19386.2319 19386.2319 0.0000 LINE MINIMIZER BRACKET: DX 4.03078e-07 8.57335e-07 DU -1.40902e-05 5.20002e-05 DUDX -53.3776 -1.80393 107.904 LINE MINIMIZER REDUCING GRADIENT FROM 3114.26 TO 3.11426 PRESSURE: 1480 0 0 0 0 0 0 0 0 0 GPRESSURE: 1480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1480 1670.8346 3491.2193 5088.3465 1008.3922 -44.8852 -2119.5613 0.0000 11058.6036 0.0000 20152.9495 0.0000 20152.9495 20152.9495 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0104133 DU 0 766.718 DUDX -3114.26 -3114.26 148350 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 1522.2486 3452.9521 4581.1005 961.1300 -44.8666 -2139.9505 0.0000 11058.4977 0.0000 19391.1118 0.0000 19391.1118 19391.1118 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104133 DU 0 4.8799 DUDX -3114.26 -3114.26 12476.9 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 1520.3603 3453.6636 4578.8353 960.3165 -44.8651 -2140.8910 0.0000 11058.4890 0.0000 19385.9086 0.0000 19385.9086 19385.9086 0.0000 LINE MINIMIZER BRACKET: DX 0.000207871 0.000833462 DU -0.323368 5.20326 DUDX -3114.26 2.69859 12476.9 LINE MINIMIZER REDUCING GRADIENT FROM 3014.78 TO 3.01478 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 1652.0190 3483.5051 4872.1701 982.7618 -44.9542 -2129.0285 0.0000 11058.6236 0.0000 19875.0968 0.0000 19875.0968 19875.0968 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00829031 DU 0 489.188 DUDX -3014.78 -3014.78 118641 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 1521.5449 3452.1264 4581.4416 960.5111 -44.8740 -2140.6036 0.0000 11058.5020 0.0000 19388.6483 0.0000 19388.6483 19388.6483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000829031 DU 0 2.73973 DUDX -3014.78 -3014.78 9623.75 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 1520.4019 3453.2052 4578.8969 960.3222 -44.8672 -2140.8406 0.0000 11058.4921 0.0000 19385.6104 0.0000 19385.6104 19385.6104 0.0000 LINE MINIMIZER BRACKET: DX 0.000197748 0.000631283 DU -0.298122 3.03785 DUDX -3014.78 -0.207978 9623.75 LINE MINIMIZER REDUCING GRADIENT FROM 3205.95 TO 3.20595 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 1583.8272 3491.0755 4875.3000 964.6354 -44.8506 -2138.0210 0.0000 11058.6248 0.0000 19790.5914 0.0000 19790.5914 19790.5914 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00606305 DU 0 404.981 DUDX -3205.95 -3205.95 132618 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 1520.7905 3454.2662 4581.2190 959.1436 -44.8655 -2141.1261 0.0000 11058.5050 0.0000 19387.9326 0.0000 19387.9326 19387.9326 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000606305 DU 0 2.32221 DUDX -3205.95 -3205.95 10940 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 1520.3746 3453.3933 4578.8853 960.0223 -44.8668 -2140.9166 0.0000 11058.4950 0.0000 19385.3872 0.0000 19385.3872 19385.3872 0.0000 LINE MINIMIZER BRACKET: DX 0.00013813 0.000468174 DU -0.223277 2.54549 DUDX -3205.95 -22.8054 10940 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 1520.3809 3453.4642 4578.9531 959.9248 -44.8667 -2140.9409 0.0000 11058.4960 0.0000 19385.4115 0.0000 19385.4115 19385.4115 0.0000 LINE MINIMIZER BRACKET: DX 0.00013813 4.68174e-05 DU -0.223277 0.0243166 DUDX -3205.95 -22.8054 1061.59 PRESSURE: 1490 0 0 0 0 0 0 0 0 0 GPRESSURE: 1490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1490 1520.3749 3453.4002 4578.8905 960.0124 -44.8668 -2140.9190 0.0000 11058.4951 0.0000 19385.3873 0.0000 19385.3873 19385.3873 0.0000 LINE MINIMIZER BRACKET: DX 0.00013813 4.68174e-06 DU -0.223277 0.000157875 DUDX -3205.95 -22.8054 85.5098 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 1520.3747 3453.3947 4578.8864 960.0203 -44.8668 -2140.9171 0.0000 11058.4950 0.0000 19385.3872 0.0000 19385.3872 19385.3872 0.0000 LINE MINIMIZER BRACKET: DX 0.00013813 9.44413e-07 DU -0.223277 6.7881e-08 DUDX -3205.95 -22.8054 -0.958065 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 1520.3746 3453.3933 4578.8853 960.0223 -44.8668 -2140.9166 0.0000 11058.4950 0.0000 19385.3872 0.0000 19385.3872 19385.3872 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2635.92 TO 2.63592 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 1550.5101 3479.5867 4735.8193 963.0567 -44.8650 -2138.7635 0.0000 11058.6200 0.0000 19603.9644 0.0000 19603.9644 19603.9644 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0061857 DU 0 218.577 DUDX -2635.92 -2635.92 72355.2 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 1520.0464 3453.5489 4581.0058 959.1143 -44.8666 -2141.2016 0.0000 11058.5072 0.0000 19386.1544 0.0000 19386.1544 19386.1544 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00061857 DU 0 0.767227 DUDX -2635.92 -2635.92 5108.02 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 1520.1797 3453.3850 4579.2561 959.6830 -44.8667 -2141.0259 0.0000 11058.4991 0.0000 19385.1104 0.0000 19385.1104 19385.1104 0.0000 LINE MINIMIZER BRACKET: DX 0.00021032 0.00040825 DU -0.276792 1.04402 DUDX -2635.92 2.83857 5108.02 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 1520.1954 3453.3830 4579.2028 959.7155 -44.8667 -2141.0155 0.0000 11058.4987 0.0000 19385.1131 0.0000 19385.1131 19385.1131 0.0000 LINE MINIMIZER BRACKET: DX 2.1032e-05 0.00040825 DU -0.00270141 1.04402 DUDX -260.771 2.83857 5108.02 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 1520.1813 3453.3848 4579.2506 959.6862 -44.8667 -2141.0248 0.0000 11058.4991 0.0000 19385.1104 0.0000 19385.1104 19385.1104 0.0000 LINE MINIMIZER BRACKET: DX 2.1032e-06 0.00040825 DU -2.52423e-05 1.04402 DUDX -23.5197 2.83857 5108.02 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 1520.1799 3453.3850 4579.2556 959.6833 -44.8667 -2141.0258 0.0000 11058.4991 0.0000 19385.1104 0.0000 19385.1104 19385.1104 0.0000 LINE MINIMIZER BRACKET: DX 1.89288e-06 2.1032e-07 DU -3.48128e-05 9.5705e-06 DUDX -23.5197 0.202774 2.83857 LINE MINIMIZER REDUCING GRADIENT FROM 2518.57 TO 2.51857 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 1540.7800 3468.3535 4661.3053 971.9686 -44.9227 -2136.5733 0.0000 11058.6101 0.0000 19519.5214 0.0000 19519.5214 19519.5214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00514758 DU 0 134.411 DUDX -2518.57 -2518.57 53690.7 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1500 1519.8468 3453.1692 4579.4481 960.1608 -44.8723 -2140.9217 0.0000 11058.5099 0.0000 19385.3409 0.0000 19385.3409 19385.3409 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000514758 DU 0 0.230512 DUDX -2518.57 -2518.57 3400.45 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 1519.9736 3453.2473 4579.1061 959.8652 -44.8691 -2140.9908 0.0000 11058.5037 0.0000 19384.8359 0.0000 19384.8359 19384.8359 0.0000 LINE MINIMIZER BRACKET: DX 0.000218525 0.000296233 DU -0.274422 0.504934 DUDX -2518.57 4.20727 3400.45 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 1519.9899 3453.2580 4579.1056 959.8456 -44.8689 -2140.9949 0.0000 11058.5033 0.0000 19384.8386 0.0000 19384.8386 19384.8386 0.0000 LINE MINIMIZER BRACKET: DX 2.18525e-05 0.000296233 DU -0.00265367 0.504934 DUDX -247.394 4.20727 3400.45 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 1519.9751 3453.2483 4579.1059 959.8632 -44.8691 -2140.9912 0.0000 11058.5037 0.0000 19384.8359 0.0000 19384.8359 19384.8359 0.0000 LINE MINIMIZER BRACKET: DX 2.18525e-06 0.000296233 DU -7.42496e-06 0.504934 DUDX -20.9461 4.20727 3400.45 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 1519.9740 3453.2476 4579.1060 959.8647 -44.8691 -2140.9909 0.0000 11058.5037 0.0000 19384.8359 0.0000 19384.8359 19384.8359 0.0000 LINE MINIMIZER BRACKET: DX 6.04464e-07 0.000296233 DU -6.83385e-06 0.504934 DUDX -2.75029 4.20727 3400.45 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 1519.9736 3453.2473 4579.1061 959.8651 -44.8691 -2140.9908 0.0000 11058.5037 0.0000 19384.8359 0.0000 19384.8359 19384.8359 0.0000 LINE MINIMIZER BRACKET: DX 5.22495e-07 8.19686e-08 DU -6.92713e-06 9.32741e-08 DUDX -2.75029 3.26379 4.20727 LINE MINIMIZER REDUCING GRADIENT FROM 2267.07 TO 2.26707 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 1535.1430 3465.7262 4620.9356 972.7151 -44.9839 -2136.7210 0.0000 11058.6147 0.0000 19471.4297 0.0000 19471.4297 19471.4297 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00472001 DU 0 86.5938 DUDX -2267.07 -2267.07 38896.5 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 1519.8674 3453.3988 4577.9696 960.6462 -44.8806 -2140.7767 0.0000 11058.5146 0.0000 19384.7392 0.0000 19384.7392 19384.7392 0.0000 LINE MINIMIZER BRACKET: DX 0.000472001 0.00424801 DU -0.0967015 86.6905 DUDX -2267.07 1857.73 38896.5 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 1519.8703 3453.3004 4578.3351 960.2806 -44.8754 -2140.8790 0.0000 11058.5097 0.0000 19384.5418 0.0000 19384.5418 19384.5418 0.0000 LINE MINIMIZER BRACKET: DX 0.000259442 0.000212559 DU -0.294139 0.197437 DUDX -2267.07 -0.139181 1857.73 LINE MINIMIZER REDUCING GRADIENT FROM 2284.36 TO 2.28436 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 1528.6191 3464.9947 4607.5353 961.5399 -44.9335 -2139.6543 0.0000 11058.6427 0.0000 19436.7439 0.0000 19436.7439 19436.7439 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00406592 DU 0 52.2021 DUDX -2284.36 -2284.36 27985.9 PRESSURE: 1510 0 0 0 0 0 0 0 0 0 GPRESSURE: 1510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1510 1519.6658 3453.7239 4578.0016 960.0940 -44.8813 -2140.9011 0.0000 11058.5229 0.0000 19384.2259 0.0000 19384.2259 19384.2259 0.0000 LINE MINIMIZER BRACKET: DX 0.000406592 0.00365933 DU -0.315943 52.518 DUDX -2284.36 730.924 27985.9 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 1519.6933 3453.6061 4578.0164 960.1329 -44.8799 -2140.8986 0.0000 11058.5197 0.0000 19384.1898 0.0000 19384.1898 19384.1898 0.0000 LINE MINIMIZER BRACKET: DX 0.000308053 9.85389e-05 DU -0.351953 0.0360099 DUDX -2284.36 -0.270738 730.924 LINE MINIMIZER REDUCING GRADIENT FROM 2618.43 TO 2.61843 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 1526.8437 3456.3930 4632.4410 960.6169 -44.9253 -2144.2058 0.0000 11058.6729 0.0000 19445.8364 0.0000 19445.8364 19445.8364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00317788 DU 0 61.6465 DUDX -2618.43 -2618.43 40666 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 1519.5966 3453.3474 4579.0284 959.8203 -44.8845 -2141.3696 0.0000 11058.5349 0.0000 19384.0735 0.0000 19384.0735 19384.0735 0.0000 LINE MINIMIZER BRACKET: DX 0.000317788 0.00286009 DU -0.116319 61.7628 DUDX -2618.43 1883.11 40666 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 1519.6153 3453.4412 4578.4805 959.9415 -44.8826 -2141.1762 0.0000 11058.5285 0.0000 19383.9481 0.0000 19383.9481 19383.9481 0.0000 LINE MINIMIZER BRACKET: DX 0.000184752 0.000133035 DU -0.241692 0.125374 DUDX -2618.43 1.01073 1883.11 LINE MINIMIZER REDUCING GRADIENT FROM 3980.02 TO 3.98002 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 1529.6936 3459.1491 4608.1467 959.5702 -44.8905 -2142.3019 0.0000 11058.6958 0.0000 19428.0629 0.0000 19428.0629 19428.0629 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00200997 DU 0 44.1148 DUDX -3980.02 -3980.02 48183.1 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 1519.8987 3453.5467 4578.2564 959.7088 -44.8834 -2141.4152 0.0000 11058.5451 0.0000 19383.6572 0.0000 19383.6572 19383.6572 0.0000 LINE MINIMIZER BRACKET: DX 0.000200997 0.00180898 DU -0.290964 44.4058 DUDX -3980.02 1094.27 48183.1 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 1519.8241 3453.5152 4578.2467 959.7553 -44.8832 -2141.3661 0.0000 11058.5415 0.0000 19383.6336 0.0000 19383.6336 19383.6336 0.0000 LINE MINIMIZER BRACKET: DX 0.000157733 4.32645e-05 DU -0.31457 0.0236057 DUDX -3980.02 -2.73988 1094.27 LINE MINIMIZER REDUCING GRADIENT FROM 2681.37 TO 2.68137 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 1528.7850 3459.6044 4587.2236 962.3383 -44.9049 -2141.9946 0.0000 11058.7365 0.0000 19409.7883 0.0000 19409.7883 19409.7883 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00275299 DU 0 26.1547 DUDX -2681.37 -2681.37 21728.5 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 1520.1752 3453.7185 4577.3547 959.8355 -44.8856 -2141.5352 0.0000 11058.5629 0.0000 19383.2260 0.0000 19383.2260 19383.2260 0.0000 LINE MINIMIZER BRACKET: DX 0.000302983 0.00245001 DU -0.407593 26.5623 DUDX -2681.37 -8.68059 21728.5 PRESSURE: 1520 0 0 0 0 0 0 0 0 0 GPRESSURE: 1520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1520 1520.5734 3453.9674 4576.9723 959.9372 -44.8876 -2141.6539 0.0000 11058.5801 0.0000 19383.4889 0.0000 19383.4889 19383.4889 0.0000 LINE MINIMIZER BRACKET: DX 0.000302983 0.000245001 DU -0.407593 0.262869 DUDX -2681.37 -8.68059 2155.09 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 1520.2104 3453.7400 4577.3028 959.8442 -44.8858 -2141.5478 0.0000 11058.5646 0.0000 19383.2284 0.0000 19383.2284 19383.2284 0.0000 LINE MINIMIZER BRACKET: DX 0.000302983 2.45001e-05 DU -0.407593 0.00242642 DUDX -2681.37 -8.68059 207.594 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 1520.1787 3453.7207 4577.3494 959.8364 -44.8857 -2141.5365 0.0000 11058.5631 0.0000 19383.2260 0.0000 19383.2260 19383.2260 0.0000 LINE MINIMIZER BRACKET: DX 0.000302983 2.45001e-06 DU -0.407593 1.28208e-05 DUDX -2681.37 -8.68059 12.9458 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 1520.1763 3453.7192 4577.3530 959.8358 -44.8857 -2141.5356 0.0000 11058.5629 0.0000 19383.2260 0.0000 19383.2260 19383.2260 0.0000 LINE MINIMIZER BRACKET: DX 0.000302983 7.64274e-07 DU -0.407593 1.2061e-06 DUDX -2681.37 -8.68059 -1.9343 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 1520.1752 3453.7185 4577.3547 959.8355 -44.8856 -2141.5352 0.0000 11058.5629 0.0000 19383.2260 0.0000 19383.2260 19383.2260 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2737.93 TO 2.73793 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 1524.8341 3458.0653 4602.6419 959.7392 -44.9319 -2141.7735 0.0000 11058.7951 0.0000 19417.3702 0.0000 19417.3702 19417.3702 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00254631 DU 0 34.1442 DUDX -2737.93 -2737.93 29862.4 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 1520.1754 3453.8341 4577.2504 959.6659 -44.8903 -2141.6905 0.0000 11058.5860 0.0000 19382.9310 0.0000 19382.9310 19382.9310 0.0000 LINE MINIMIZER BRACKET: DX 0.000254631 0.00229168 DU -0.294995 34.4392 DUDX -2737.93 424.98 29862.4 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 1520.1693 3453.8144 4577.2314 959.6866 -44.8897 -2141.6713 0.0000 11058.5829 0.0000 19382.9238 0.0000 19382.9238 19382.9238 0.0000 LINE MINIMIZER BRACKET: DX 0.000220462 3.4169e-05 DU -0.302226 0.00723075 DUDX -2737.93 -0.905452 424.98 LINE MINIMIZER REDUCING GRADIENT FROM 3605.98 TO 3.60598 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 1525.0211 3453.5098 4596.8481 960.8964 -44.9442 -2138.0847 0.0000 11058.8418 0.0000 19412.0882 0.0000 19412.0882 19412.0882 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184578 DU 0 29.1645 DUDX -3605.98 -3605.98 35025.8 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 1520.1435 3453.4514 4577.1079 959.6238 -44.8952 -2141.4210 0.0000 11058.6087 0.0000 19382.6190 0.0000 19382.6190 19382.6190 0.0000 LINE MINIMIZER BRACKET: DX 0.000184578 0.00166121 DU -0.304733 29.4692 DUDX -3605.98 302.848 35025.8 PRESSURE: 1530 0 0 0 0 0 0 0 0 0 GPRESSURE: 1530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1530 1520.1409 3453.4844 4577.0992 959.6282 -44.8946 -2141.4471 0.0000 11058.6061 0.0000 19382.6170 0.0000 19382.6170 19382.6170 0.0000 LINE MINIMIZER BRACKET: DX 0.000166121 1.84578e-05 DU -0.306721 0.00198762 DUDX -3605.98 -87.6601 302.848 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 1520.1414 3453.4769 4577.1007 959.6272 -44.8948 -2141.4413 0.0000 11058.6067 0.0000 19382.6169 0.0000 19382.6169 19382.6169 0.0000 LINE MINIMIZER BRACKET: DX 4.14145e-06 1.43164e-05 DU -0.000165581 0.0021532 DUDX -87.6601 -0.0330884 302.848 LINE MINIMIZER REDUCING GRADIENT FROM 3010.54 TO 3.01054 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 1526.1535 3457.3603 4590.5201 960.3518 -44.9211 -2138.2189 0.0000 11058.9045 0.0000 19410.1502 0.0000 19410.1502 19410.1502 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213461 DU 0 27.5334 DUDX -3010.54 -3010.54 28605.9 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 1520.1948 3453.5463 4576.5092 959.5511 -44.8974 -2141.2249 0.0000 11058.6363 0.0000 19382.3155 0.0000 19382.3155 19382.3155 0.0000 LINE MINIMIZER BRACKET: DX 0.000213461 0.00192115 DU -0.301417 27.8348 DUDX -3010.54 186.695 28605.9 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 1520.1840 3453.5362 4576.5489 959.5572 -44.8972 -2141.2476 0.0000 11058.6333 0.0000 19382.3149 0.0000 19382.3149 19382.3149 0.0000 LINE MINIMIZER BRACKET: DX 0.000192115 2.13461e-05 DU -0.302008 0.000590992 DUDX -3010.54 -133.024 186.695 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 1520.1883 3453.5403 4576.5319 959.5546 -44.8973 -2141.2383 0.0000 11058.6346 0.0000 19382.3143 0.0000 19382.3143 19382.3143 0.0000 LINE MINIMIZER BRACKET: DX 8.83436e-06 1.25117e-05 DU -0.000570981 0.00116197 DUDX -133.024 -0.703489 186.695 LINE MINIMIZER REDUCING GRADIENT FROM 3002.37 TO 3.00237 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 1527.0091 3451.3555 4611.6987 963.7836 -44.9360 -2141.4840 0.0000 11058.9555 0.0000 19426.3825 0.0000 19426.3825 19426.3825 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206436 DU 0 44.0682 DUDX -3002.37 -3002.37 44986.5 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 1520.3682 3452.9882 4576.7278 959.7291 -44.9012 -2141.3686 0.0000 11058.6665 0.0000 19382.2099 0.0000 19382.2099 19382.2099 0.0000 LINE MINIMIZER BRACKET: DX 0.000206436 0.00185792 DU -0.104422 44.1726 DUDX -3002.37 1984.35 44986.5 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 1520.2831 3453.1993 4576.5582 959.6528 -44.8997 -2141.3195 0.0000 11058.6538 0.0000 19382.1282 0.0000 19382.1282 19382.1282 0.0000 LINE MINIMIZER BRACKET: DX 0.000124185 8.22514e-05 DU -0.186138 0.0817161 DUDX -3002.37 2.11801 1984.35 LINE MINIMIZER REDUCING GRADIENT FROM 1952.46 TO 1.95246 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 1533.6926 3448.4801 4597.0314 962.2696 -44.9175 -2139.9101 0.0000 11058.9982 0.0000 19415.6444 0.0000 19415.6444 19415.6444 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030669 DU 0 33.5162 DUDX -1952.46 -1952.46 23773.1 PRESSURE: 1540 0 0 0 0 0 0 0 0 0 GPRESSURE: 1540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1540 1520.9365 3452.3456 4576.4073 959.7463 -44.9015 -2141.2974 0.0000 11058.6881 0.0000 19381.9249 0.0000 19381.9249 19381.9249 0.0000 LINE MINIMIZER BRACKET: DX 0.00030669 0.00276021 DU -0.203228 33.7195 DUDX -1952.46 627.178 23773.1 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 1520.7636 3452.5454 4576.3989 959.7201 -44.9010 -2141.3052 0.0000 11058.6798 0.0000 19381.9016 0.0000 19381.9016 19381.9016 0.0000 LINE MINIMIZER BRACKET: DX 0.000232126 7.4564e-05 DU -0.226607 0.0233784 DUDX -1952.46 0.054105 627.178 LINE MINIMIZER REDUCING GRADIENT FROM 1801.8 TO 1.8018 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 1532.3870 3457.0731 4603.8969 957.7687 -44.9322 -2145.0683 0.0000 11059.0522 0.0000 19420.1773 0.0000 19420.1773 19420.1773 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00321809 DU 0 38.2758 DUDX -1801.8 -1801.8 25694.5 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 1521.1820 3452.5539 4576.6770 959.3150 -44.9042 -2141.7834 0.0000 11058.7169 0.0000 19381.7572 0.0000 19381.7572 19381.7572 0.0000 LINE MINIMIZER BRACKET: DX 0.000321809 0.00289628 DU -0.144378 38.4202 DUDX -1801.8 907.11 25694.5 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 1521.0237 3452.5401 4576.5239 959.4454 -44.9031 -2141.6259 0.0000 11058.7045 0.0000 19381.7084 0.0000 19381.7084 19381.7084 0.0000 LINE MINIMIZER BRACKET: DX 0.000214151 0.000107658 DU -0.193147 0.0487689 DUDX -1801.8 -0.762985 907.11 LINE MINIMIZER REDUCING GRADIENT FROM 1745.43 TO 1.74543 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 1531.8052 3452.0637 4601.2774 964.8168 -44.9250 -2138.8318 0.0000 11059.0865 0.0000 19425.2929 0.0000 19425.2929 19425.2929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00325964 DU 0 43.5845 DUDX -1745.43 -1745.43 28240.4 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 1521.3796 3452.0671 4576.0264 959.7712 -44.9054 -2141.4436 0.0000 11058.7425 0.0000 19381.6379 0.0000 19381.6379 19381.6379 0.0000 LINE MINIMIZER BRACKET: DX 0.000325964 0.00293368 DU -0.0705444 43.655 DUDX -1745.43 1311.36 28240.4 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 1521.2072 3452.2585 4576.1574 959.6256 -44.9044 -2141.5245 0.0000 11058.7262 0.0000 19381.5461 0.0000 19381.5461 19381.5461 0.0000 LINE MINIMIZER BRACKET: DX 0.000186069 0.000139895 DU -0.162303 0.0917589 DUDX -1745.43 0.345143 1311.36 LINE MINIMIZER REDUCING GRADIENT FROM 1390.14 TO 1.39014 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 1526.9854 3453.4151 4604.2084 963.7817 -44.9225 -2139.4829 0.0000 11059.1308 0.0000 19423.1161 0.0000 19423.1161 19423.1161 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00399932 DU 0 41.57 DUDX -1390.14 -1390.14 22095.7 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 1520.9664 3451.8764 4576.4229 959.7765 -44.9063 -2141.4385 0.0000 11058.7665 0.0000 19381.4640 0.0000 19381.4640 19381.4640 0.0000 LINE MINIMIZER BRACKET: DX 0.000399932 0.00359939 DU -0.0821264 41.6521 DUDX -1390.14 978.886 22095.7 PRESSURE: 1550 0 0 0 0 0 0 0 0 0 GPRESSURE: 1550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1550 1521.0441 3452.0209 4576.2438 959.7070 -44.9055 -2141.4772 0.0000 11058.7499 0.0000 19381.3830 0.0000 19381.3830 19381.3830 0.0000 LINE MINIMIZER BRACKET: DX 0.000234641 0.000165291 DU -0.163053 0.0809263 DUDX -1390.14 0.183138 978.886 LINE MINIMIZER REDUCING GRADIENT FROM 1594.77 TO 1.59477 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 1529.0494 3458.8907 4628.0373 958.7557 -44.9196 -2136.4254 0.0000 11059.1658 0.0000 19452.5539 0.0000 19452.5539 19452.5539 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00347846 DU 0 71.1709 DUDX -1594.77 -1594.77 41607.3 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 1520.8862 3452.3274 4576.2646 959.3588 -44.9070 -2141.1228 0.0000 11058.7913 0.0000 19381.5986 0.0000 19381.5986 19381.5986 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000347846 DU 0 0.215566 DUDX -1594.77 -1594.77 2844.22 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 1520.9629 3452.1216 4576.1180 959.5750 -44.9060 -2141.3534 0.0000 11058.7648 0.0000 19381.2829 0.0000 19381.2829 19381.2829 0.0000 LINE MINIMIZER BRACKET: DX 0.000125251 0.000222595 DU -0.100175 0.315742 DUDX -1594.77 -3.4865 2844.22 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 1520.9513 3452.1406 4576.1113 959.5523 -44.9061 -2141.3310 0.0000 11058.7674 0.0000 19381.2859 0.0000 19381.2859 19381.2859 0.0000 LINE MINIMIZER BRACKET: DX 0.000125251 2.22595e-05 DU -0.100175 0.00307662 DUDX -1594.77 -3.4865 280.181 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 1520.9617 3452.1235 4576.1171 959.5727 -44.9060 -2141.3512 0.0000 11058.7650 0.0000 19381.2829 0.0000 19381.2829 19381.2829 0.0000 LINE MINIMIZER BRACKET: DX 0.000125251 2.22595e-06 DU -0.100175 2.08852e-05 DUDX -1594.77 -3.4865 24.8687 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 1520.9628 3452.1218 4576.1179 959.5747 -44.9060 -2141.3531 0.0000 11058.7648 0.0000 19381.2829 0.0000 19381.2829 19381.2829 0.0000 LINE MINIMIZER BRACKET: DX 3.01527e-07 1.92442e-06 DU -6.10578e-06 2.6991e-05 DUDX -3.4865 0.354353 24.8687 LINE MINIMIZER REDUCING GRADIENT FROM 1312.64 TO 1.31264 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 1529.3865 3456.1305 4603.2689 960.1890 -44.9682 -2136.4117 0.0000 11059.1825 0.0000 19426.7775 0.0000 19426.7775 19426.7775 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00416002 DU 0 45.4946 DUDX -1312.64 -1312.64 23172.9 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 1520.8724 3451.9963 4576.1030 959.3616 -44.9123 -2140.9809 0.0000 11058.8064 0.0000 19381.2466 0.0000 19381.2466 19381.2466 0.0000 LINE MINIMIZER BRACKET: DX 0.000416002 0.00374402 DU -0.0363014 45.5309 DUDX -1312.64 1138.17 23172.9 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 1520.8887 3452.0401 4576.0343 959.4530 -44.9094 -2141.1571 0.0000 11058.7871 0.0000 19381.1366 0.0000 19381.1366 19381.1366 0.0000 LINE MINIMIZER BRACKET: DX 0.000222813 0.00019319 DU -0.146239 0.109938 DUDX -1312.64 0.0347439 1138.17 LINE MINIMIZER REDUCING GRADIENT FROM 929.847 TO 0.929847 PRESSURE: 1560 0 0 0 0 0 0 0 0 0 GPRESSURE: 1560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1560 1531.4497 3455.8315 4605.2813 962.7880 -44.9257 -2142.0519 0.0000 11059.2383 0.0000 19427.6112 0.0000 19427.6112 19427.6112 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00584746 DU 0 46.4746 DUDX -929.847 -929.847 16747.5 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 1521.1107 3451.9326 4576.0170 959.5214 -44.9111 -2141.3865 0.0000 11058.8320 0.0000 19381.1160 0.0000 19381.1160 19381.1160 0.0000 LINE MINIMIZER BRACKET: DX 0.000584746 0.00526272 DU -0.0205881 46.4952 DUDX -929.847 858.653 16747.5 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 1520.9810 3451.9708 4575.9426 959.4811 -44.9103 -2141.2802 0.0000 11058.8104 0.0000 19380.9954 0.0000 19380.9954 19380.9954 0.0000 LINE MINIMIZER BRACKET: DX 0.00030389 0.000280857 DU -0.141223 0.120634 DUDX -929.847 0.182605 858.653 LINE MINIMIZER REDUCING GRADIENT FROM 1388.05 TO 1.38805 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 1533.1140 3452.1958 4606.1032 965.5563 -44.9302 -2143.9599 0.0000 11059.2899 0.0000 19427.3691 0.0000 19427.3691 19427.3691 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00390365 DU 0 46.3737 DUDX -1388.05 -1388.05 25154.8 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 1521.3947 3451.4840 4576.0193 959.8259 -44.9124 -2141.6985 0.0000 11058.8581 0.0000 19380.9711 0.0000 19380.9711 19380.9711 0.0000 LINE MINIMIZER BRACKET: DX 0.000390365 0.00351329 DU -0.0243209 46.398 DUDX -1388.05 1263.71 25154.8 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 1521.1754 3451.7019 4575.9013 959.6543 -44.9114 -2141.5033 0.0000 11058.8354 0.0000 19380.8536 0.0000 19380.8536 19380.8536 0.0000 LINE MINIMIZER BRACKET: DX 0.000204353 0.000186012 DU -0.141833 0.117512 DUDX -1388.05 0.0423941 1263.71 LINE MINIMIZER REDUCING GRADIENT FROM 1370.44 TO 1.37044 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 1529.9538 3455.5026 4614.8278 961.4400 -44.9386 -2143.6344 0.0000 11059.3543 0.0000 19432.5055 0.0000 19432.5055 19432.5055 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400011 DU 0 51.6519 DUDX -1370.44 -1370.44 27390.7 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 1521.3099 3451.6485 4576.1868 959.6097 -44.9142 -2141.8659 0.0000 11058.8871 0.0000 19380.8618 0.0000 19380.8618 19380.8618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000400011 DU 0 0.00822703 DUDX -1370.44 -1370.44 1417.79 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 1521.2210 3451.6635 4575.9457 959.6262 -44.9128 -2141.6861 0.0000 11058.8609 0.0000 19380.7182 0.0000 19380.7182 19380.7182 0.0000 LINE MINIMIZER BRACKET: DX 0.000197048 0.000202963 DU -0.135326 0.143553 DUDX -1370.44 -1.64051 1417.79 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 1521.2279 3451.6608 4575.9608 959.6240 -44.9130 -2141.7045 0.0000 11058.8634 0.0000 19380.7196 0.0000 19380.7196 19380.7196 0.0000 LINE MINIMIZER BRACKET: DX 0.000197048 2.02963e-05 DU -0.135326 0.00137076 DUDX -1370.44 -1.64051 139.868 PRESSURE: 1570 0 0 0 0 0 0 0 0 0 GPRESSURE: 1570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1570 1521.2216 3451.6632 4575.9471 959.6260 -44.9128 -2141.6880 0.0000 11058.8611 0.0000 19380.7183 0.0000 19380.7183 19380.7183 0.0000 LINE MINIMIZER BRACKET: DX 0.000197048 2.02963e-06 DU -0.135326 9.24311e-06 DUDX -1370.44 -1.64051 12.506 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 1521.2211 3451.6634 4575.9459 959.6262 -44.9128 -2141.6864 0.0000 11058.8609 0.0000 19380.7182 0.0000 19380.7182 19380.7182 0.0000 LINE MINIMIZER BRACKET: DX 2.68752e-07 1.76088e-06 DU -6.36548e-06 1.56086e-05 DUDX -1.64051 0.23263 12.506 LINE MINIMIZER REDUCING GRADIENT FROM 1596.89 TO 1.59689 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 1525.7884 3454.4437 4624.6534 963.8835 -44.9739 -2141.3770 0.0000 11059.4035 0.0000 19441.8215 0.0000 19441.8215 19441.8215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034574 DU 0 61.1033 DUDX -1596.89 -1596.89 36717.7 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 1520.9610 3451.4363 4576.5368 959.6903 -44.9191 -2141.7842 0.0000 11058.9149 0.0000 19380.8360 0.0000 19380.8360 19380.8360 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00034574 DU 0 0.117797 DUDX -1596.89 -1596.89 2278.22 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 1521.0947 3451.5563 4576.0729 959.6430 -44.9154 -2141.7302 0.0000 11058.8831 0.0000 19380.6045 0.0000 19380.6045 19380.6045 0.0000 LINE MINIMIZER BRACKET: DX 0.000142473 0.000203268 DU -0.113758 0.231555 DUDX -1596.89 0.0124482 2278.22 LINE MINIMIZER REDUCING GRADIENT FROM 1357.1 TO 1.3571 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 1525.7003 3460.5799 4600.6042 961.4802 -44.9662 -2137.5949 0.0000 11059.4657 0.0000 19425.2693 0.0000 19425.2693 19425.2693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00419403 DU 0 44.6648 DUDX -1357.1 -1357.1 22808 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 1520.7553 3451.9587 4575.6258 959.6251 -44.9206 -2141.4543 0.0000 11058.9411 0.0000 19380.5310 0.0000 19380.5310 19380.5310 0.0000 LINE MINIMIZER BRACKET: DX 0.000419403 0.00377463 DU -0.073435 44.7382 DUDX -1357.1 1009.3 22808 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 1520.8781 3451.7736 4575.7395 959.6273 -44.9184 -2141.5756 0.0000 11058.9164 0.0000 19380.4410 0.0000 19380.4410 19380.4410 0.0000 LINE MINIMIZER BRACKET: DX 0.000240702 0.0001787 DU -0.16352 0.0900845 DUDX -1357.1 -0.761617 1009.3 LINE MINIMIZER REDUCING GRADIENT FROM 1478.01 TO 1.47801 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 1526.1984 3461.3517 4613.6465 963.7940 -44.9959 -2144.0607 0.0000 11059.5618 0.0000 19435.4959 0.0000 19435.4959 19435.4959 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00397611 DU 0 55.0549 DUDX -1478.01 -1478.01 29443.4 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 1520.5523 3452.1914 4575.8390 959.7792 -44.9263 -2141.9704 0.0000 11058.9806 0.0000 19380.4458 0.0000 19380.4458 19380.4458 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000397611 DU 0 0.00488503 DUDX -1478.01 -1478.01 1508.06 PRESSURE: 1580 0 0 0 0 0 0 0 0 0 GPRESSURE: 1580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1580 1520.6927 3451.9657 4575.6907 959.6954 -44.9223 -2141.7755 0.0000 11058.9482 0.0000 19380.2950 0.0000 19380.2950 19380.2950 0.0000 LINE MINIMIZER BRACKET: DX 0.000197167 0.000200445 DU -0.145992 0.150877 DUDX -1478.01 -1.37375 1508.06 LINE MINIMIZER REDUCING GRADIENT FROM 1702.48 TO 1.70248 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 1531.9647 3456.2351 4602.4121 966.4177 -44.9970 -2140.8692 0.0000 11059.6551 0.0000 19430.8187 0.0000 19430.8187 19430.8187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359928 DU 0 50.5237 DUDX -1702.48 -1702.48 29626.3 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 1520.9582 3451.8785 4575.0305 960.1190 -44.9299 -2141.8222 0.0000 11059.0186 0.0000 19380.2527 0.0000 19380.2527 19380.2527 0.0000 LINE MINIMIZER BRACKET: DX 0.000359928 0.00323936 DU -0.04222 50.5659 DUDX -1702.48 1466.67 29626.3 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 1520.8115 3451.9047 4575.2430 959.9160 -44.9264 -2141.8043 0.0000 11058.9860 0.0000 19380.1305 0.0000 19380.1305 19380.1305 0.0000 LINE MINIMIZER BRACKET: DX 0.000193291 0.000166637 DU -0.164491 0.122271 DUDX -1702.48 0.244424 1466.67 LINE MINIMIZER REDUCING GRADIENT FROM 1384.93 TO 1.38493 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 1533.4761 3460.8556 4609.3713 961.3870 -45.0347 -2150.2855 0.0000 11059.7924 0.0000 19429.5623 0.0000 19429.5623 19429.5623 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00465581 DU 0 49.4318 DUDX -1384.93 -1384.93 22633.5 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 1521.2015 3452.2095 4575.5194 959.7742 -44.9374 -2142.7900 0.0000 11059.0663 0.0000 19380.0435 0.0000 19380.0435 19380.0435 0.0000 LINE MINIMIZER BRACKET: DX 0.000465581 0.00419023 DU -0.0870215 49.5188 DUDX -1384.93 1011.43 22633.5 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 1521.0133 3452.0649 4575.3179 959.8262 -44.9327 -2142.3778 0.0000 11059.0324 0.0000 19379.9441 0.0000 19379.9441 19379.9441 0.0000 LINE MINIMIZER BRACKET: DX 0.0002691 0.000196481 DU -0.186363 0.0993419 DUDX -1384.93 -0.140099 1011.43 LINE MINIMIZER REDUCING GRADIENT FROM 1851.28 TO 1.85128 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 1537.7103 3459.2262 4635.4607 960.1317 -45.0189 -2148.8187 0.0000 11059.9286 0.0000 19458.6198 0.0000 19458.6198 19458.6198 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00367987 DU 0 78.6757 DUDX -1851.28 -1851.28 43887.1 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 1521.7763 3452.2932 4575.4615 959.5957 -44.9415 -2143.1988 0.0000 11059.1215 0.0000 19380.1078 0.0000 19380.1078 19380.1078 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000367987 DU 0 0.163663 DUDX -1851.28 -1851.28 2759.68 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 1521.2967 3452.1438 4575.2207 959.7264 -44.9363 -2142.7135 0.0000 11059.0683 0.0000 19379.8061 0.0000 19379.8061 19379.8061 0.0000 LINE MINIMIZER BRACKET: DX 0.000148353 0.000219634 DU -0.138013 0.301676 DUDX -1851.28 -6.00426 2759.68 PRESSURE: 1590 0 0 0 0 0 0 0 0 0 GPRESSURE: 1590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1590 1521.3414 3452.1569 4575.2240 959.7124 -44.9368 -2142.7626 0.0000 11059.0736 0.0000 19379.8090 0.0000 19379.8090 19379.8090 0.0000 LINE MINIMIZER BRACKET: DX 0.000148353 2.19634e-05 DU -0.138013 0.00290329 DUDX -1851.28 -6.00426 268.779 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 1521.3011 3452.1451 4575.2208 959.7250 -44.9363 -2142.7184 0.0000 11059.0689 0.0000 19379.8061 0.0000 19379.8061 19379.8061 0.0000 LINE MINIMIZER BRACKET: DX 0.000148353 2.19634e-06 DU -0.138013 4.7622e-05 DUDX -1851.28 -6.00426 21.4559 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 1521.2972 3452.1439 4575.2207 959.7263 -44.9363 -2142.7140 0.0000 11059.0684 0.0000 19379.8061 0.0000 19379.8061 19379.8061 0.0000 LINE MINIMIZER BRACKET: DX 0.000148353 2.38154e-07 DU -0.138013 2.41256e-05 DUDX -1851.28 -6.00426 -3.0269 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 1521.2967 3452.1438 4575.2207 959.7264 -44.9363 -2142.7135 0.0000 11059.0683 0.0000 19379.8061 0.0000 19379.8061 19379.8061 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2248.94 TO 2.24894 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 1538.4314 3450.6376 4605.2247 966.2780 -45.0362 -2146.6637 0.0000 11060.0329 0.0000 19428.9046 0.0000 19428.9046 19428.9046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00314986 DU 0 49.0985 DUDX -2248.94 -2248.94 33412.5 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 1522.0663 3451.3617 4575.1946 960.0886 -44.9465 -2143.2693 0.0000 11059.1643 0.0000 19379.6595 0.0000 19379.6595 19379.6595 0.0000 LINE MINIMIZER BRACKET: DX 0.000314986 0.00283487 DU -0.14657 49.2451 DUDX -2248.94 1318.3 33412.5 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 1521.7576 3451.6344 4575.1257 959.9472 -44.9428 -2143.0681 0.0000 11059.1288 0.0000 19379.5828 0.0000 19379.5828 19379.5828 0.0000 LINE MINIMIZER BRACKET: DX 0.000198581 0.000116405 DU -0.223324 0.0767533 DUDX -2248.94 -0.0828705 1318.3 LINE MINIMIZER REDUCING GRADIENT FROM 1535.32 TO 1.53532 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 1535.1672 3455.8728 4600.6108 965.2172 -45.0142 -2142.9888 0.0000 11060.2313 0.0000 19429.0962 0.0000 19429.0962 19429.0962 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00498547 DU 0 49.5134 DUDX -1535.32 -1535.32 21438.1 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 1522.0307 3451.3194 4574.7764 960.1843 -44.9502 -2143.2121 0.0000 11059.2385 0.0000 19379.3870 0.0000 19379.3870 19379.3870 0.0000 LINE MINIMIZER BRACKET: DX 0.000498547 0.00448693 DU -0.195779 49.7092 DUDX -1535.32 750.25 21438.1 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 1521.9149 3451.4047 4574.8205 960.0994 -44.9477 -2143.1685 0.0000 11059.2024 0.0000 19379.3256 0.0000 19379.3256 19379.3256 0.0000 LINE MINIMIZER BRACKET: DX 0.00033492 0.000163627 DU -0.257165 0.0613865 DUDX -1535.32 -0.224494 750.25 LINE MINIMIZER REDUCING GRADIENT FROM 1638.83 TO 1.63883 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1600 1532.0812 3453.2448 4640.0165 965.6569 -45.0390 -2141.2922 0.0000 11060.4554 0.0000 19465.1236 0.0000 19465.1236 19465.1236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00510328 DU 0 85.7979 DUDX -1638.83 -1638.83 34368.9 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 1521.7520 3450.7802 4575.6109 960.1835 -44.9572 -2143.2261 0.0000 11059.3270 0.0000 19379.4704 0.0000 19379.4704 19379.4704 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000510328 DU 0 0.144742 DUDX -1638.83 -1638.83 2198.16 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 1521.8135 3451.1167 4574.9915 960.1221 -44.9518 -2143.1997 0.0000 11059.2555 0.0000 19379.1478 0.0000 19379.1478 19379.1478 0.0000 LINE MINIMIZER BRACKET: DX 0.000217519 0.000292809 DU -0.177814 0.322556 DUDX -1638.83 2.39193 2198.16 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 1521.8215 3451.1440 4574.9633 960.1189 -44.9514 -2143.1970 0.0000 11059.2502 0.0000 19379.1495 0.0000 19379.1495 19379.1495 0.0000 LINE MINIMIZER BRACKET: DX 2.17519e-05 0.000292809 DU -0.00170089 0.322556 DUDX -161.35 2.39193 2198.16 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 1521.8143 3451.1194 4574.9886 960.1218 -44.9517 -2143.1995 0.0000 11059.2549 0.0000 19379.1478 0.0000 19379.1478 19379.1478 0.0000 LINE MINIMIZER BRACKET: DX 1.95767e-05 2.17519e-06 DU -0.00170962 8.72594e-06 DUDX -161.35 -13.9784 2.39193 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 1521.8140 3451.1184 4574.9897 960.1219 -44.9517 -2143.1996 0.0000 11059.2552 0.0000 19379.1478 0.0000 19379.1478 19379.1478 0.0000 LINE MINIMIZER BRACKET: DX 8.45072e-07 1.33012e-06 DU -4.11018e-06 1.28361e-05 DUDX -13.9784 -7.61833 2.39193 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 1521.8139 3451.1180 4574.9901 960.1219 -44.9518 -2143.1996 0.0000 11059.2552 0.0000 19379.1478 0.0000 19379.1478 19379.1478 0.0000 LINE MINIMIZER BRACKET: DX 8.45072e-07 2.934e-07 DU -4.11018e-06 1.3469e-06 DUDX -13.9784 -7.61833 -5.41023 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 1521.8140 3451.1184 4574.9897 960.1219 -44.9517 -2143.1996 0.0000 11059.2552 0.0000 19379.1478 0.0000 19379.1478 19379.1478 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2607.43 TO 2.60743 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 1536.3942 3458.2538 4661.5501 961.0323 -45.0239 -2139.1473 0.0000 11060.6519 0.0000 19493.7112 0.0000 19493.7112 19493.7112 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371197 DU 0 114.563 DUDX -2607.43 -2607.43 61612.5 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 1521.7750 3450.9160 4575.7095 959.7495 -44.9593 -2143.0978 0.0000 11059.3939 0.0000 19379.4868 0.0000 19379.4868 19379.4868 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000371197 DU 0 0.339018 DUDX -2607.43 -2607.43 4433.88 PRESSURE: 1610 0 0 0 0 0 0 0 0 0 GPRESSURE: 1610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1610 1521.7607 3451.0200 4575.0340 959.9716 -44.9546 -2143.1696 0.0000 11059.3065 0.0000 19378.9686 0.0000 19378.9686 19378.9686 0.0000 LINE MINIMIZER BRACKET: DX 0.000137452 0.000233744 DU -0.179204 0.518222 DUDX -2607.43 -0.0807107 4433.88 LINE MINIMIZER REDUCING GRADIENT FROM 1986.52 TO 1.98652 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 1537.5140 3451.3552 4628.4243 967.0938 -45.0652 -2141.1864 0.0000 11060.6813 0.0000 19458.8170 0.0000 19458.8170 19458.8170 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00467348 DU 0 79.8485 DUDX -1986.52 -1986.52 35494.5 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 1521.9141 3450.1119 4575.3784 960.2523 -44.9660 -2143.1720 0.0000 11059.4431 0.0000 19378.9617 0.0000 19378.9617 19378.9617 0.0000 LINE MINIMIZER BRACKET: DX 0.000467348 0.00420613 DU -0.0068425 79.8553 DUDX -1986.52 1949.58 35494.5 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 1521.7985 3450.5366 4575.0609 960.1007 -44.9603 -2143.1764 0.0000 11059.3753 0.0000 19378.7352 0.0000 19378.7352 19378.7352 0.0000 LINE MINIMIZER BRACKET: DX 0.000235416 0.000231932 DU -0.233372 0.226529 DUDX -1986.52 1.98343 1949.58 LINE MINIMIZER REDUCING GRADIENT FROM 2170.16 TO 2.17016 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 1542.0751 3449.7077 4624.3063 969.5409 -45.0444 -2136.0180 0.0000 11060.7288 0.0000 19465.2964 0.0000 19465.2964 19465.2964 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00411846 DU 0 86.5612 DUDX -2170.16 -2170.16 43403.6 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 1522.5956 3449.6720 4574.0559 960.6479 -44.9691 -2142.6891 0.0000 11059.5098 0.0000 19378.8231 0.0000 19378.8231 19378.8231 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000411846 DU 0 0.0878656 DUDX -2170.16 -2170.16 2591.15 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 1522.1276 3450.1216 4574.4327 960.3386 -44.9643 -2142.9607 0.0000 11059.4365 0.0000 19378.5320 0.0000 19378.5320 19378.5320 0.0000 LINE MINIMIZER BRACKET: DX 0.000187491 0.000224355 DU -0.203172 0.291038 DUDX -2170.16 1.67007 2591.15 LINE MINIMIZER REDUCING GRADIENT FROM 2160.94 TO 2.16094 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 1538.1935 3448.7569 4631.0149 967.2185 -45.0626 -2142.1585 0.0000 11060.7912 0.0000 19458.7540 0.0000 19458.7540 19458.7540 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00398218 DU 0 80.2219 DUDX -2160.94 -2160.94 41680.1 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 1522.4956 3449.2298 4574.7295 960.6271 -44.9745 -2143.0928 0.0000 11059.5712 0.0000 19378.5860 0.0000 19378.5860 19378.5860 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000398218 DU 0 0.0539781 DUDX -2160.94 -2160.94 2425.17 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 1522.2668 3449.6813 4574.4168 960.4630 -44.9691 -2143.0287 0.0000 11059.4998 0.0000 19378.3299 0.0000 19378.3299 19378.3299 0.0000 LINE MINIMIZER BRACKET: DX 0.000187357 0.000210861 DU -0.202112 0.25609 DUDX -2160.94 1.93856 2425.17 LINE MINIMIZER REDUCING GRADIENT FROM 2205.32 TO 2.20532 PRESSURE: 1620 0 0 0 0 0 0 0 0 0 GPRESSURE: 1620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1620 1535.2883 3447.1366 4625.1994 962.1612 -45.0258 -2136.5864 0.0000 11060.8507 0.0000 19449.0240 0.0000 19449.0240 19449.0240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00376105 DU 0 70.6941 DUDX -2205.32 -2205.32 39317.3 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 1522.5360 3448.7590 4574.6176 960.2976 -44.9751 -2142.5740 0.0000 11059.6342 0.0000 19378.2953 0.0000 19378.2953 19378.2953 0.0000 LINE MINIMIZER BRACKET: DX 0.000376105 0.00338494 DU -0.0346632 70.7288 DUDX -2205.32 2024.17 39317.3 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 1522.3788 3449.1816 4574.3845 960.3674 -44.9722 -2142.7966 0.0000 11059.5699 0.0000 19378.1134 0.0000 19378.1134 19378.1134 0.0000 LINE MINIMIZER BRACKET: DX 0.000196242 0.000179863 DU -0.216571 0.181908 DUDX -2205.32 -0.843417 2024.17 LINE MINIMIZER REDUCING GRADIENT FROM 2617.11 TO 2.61711 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 1530.5833 3446.2187 4624.5595 963.3825 -45.0431 -2137.6822 0.0000 11060.9290 0.0000 19442.9478 0.0000 19442.9478 19442.9478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00308362 DU 0 64.8344 DUDX -2617.11 -2617.11 43966.5 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 1522.2988 3448.2747 4574.8484 960.3409 -44.9796 -2142.4361 0.0000 11059.7051 0.0000 19378.0522 0.0000 19378.0522 19378.0522 0.0000 LINE MINIMIZER BRACKET: DX 0.000308362 0.00277526 DU -0.0611633 64.8956 DUDX -2617.11 2215.42 43966.5 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 1522.3110 3448.6741 4574.5050 960.3439 -44.9762 -2142.6056 0.0000 11059.6430 0.0000 19377.8953 0.0000 19377.8953 19377.8953 0.0000 LINE MINIMIZER BRACKET: DX 0.000166851 0.000141511 DU -0.218083 0.156919 DUDX -2617.11 1.39703 2215.42 LINE MINIMIZER REDUCING GRADIENT FROM 2228.67 TO 2.22867 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 1527.6276 3456.2197 4610.9200 959.9046 -45.0152 -2140.0355 0.0000 11061.0279 0.0000 19430.6489 0.0000 19430.6489 19430.6489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00351174 DU 0 52.7537 DUDX -2228.67 -2228.67 32171.9 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 1521.9349 3448.9091 4574.4948 960.0609 -44.9804 -2142.4830 0.0000 11059.7808 0.0000 19377.7172 0.0000 19377.7172 19377.7172 0.0000 LINE MINIMIZER BRACKET: DX 0.000351174 0.00316057 DU -0.178081 52.9317 DUDX -2228.67 1216.25 32171.9 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 1522.0448 3448.8131 4574.4058 960.1547 -44.9789 -2142.5297 0.0000 11059.7322 0.0000 19377.6419 0.0000 19377.6419 19377.6419 0.0000 LINE MINIMIZER BRACKET: DX 0.000227254 0.00012392 DU -0.253413 0.075332 DUDX -2228.67 -0.608765 1216.25 LINE MINIMIZER REDUCING GRADIENT FROM 3042.28 TO 3.04228 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 1529.1125 3447.3008 4599.4535 965.7286 -45.0267 -2137.1202 0.0000 11061.1300 0.0000 19420.5785 0.0000 19420.5785 19420.5785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00252773 DU 0 42.9367 DUDX -3042.28 -3042.28 36486.4 PRESSURE: 1630 0 0 0 0 0 0 0 0 0 GPRESSURE: 1630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1630 1521.7956 3448.1956 4574.1135 960.4945 -44.9840 -2142.0949 0.0000 11059.8713 0.0000 19377.3915 0.0000 19377.3915 19377.3915 0.0000 LINE MINIMIZER BRACKET: DX 0.000252773 0.00227496 DU -0.250311 43.187 DUDX -3042.28 1056.03 36486.4 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 1521.8397 3448.3451 4574.1269 960.4021 -44.9827 -2142.2093 0.0000 11059.8354 0.0000 19377.3570 0.0000 19377.3570 19377.3570 0.0000 LINE MINIMIZER BRACKET: DX 0.000187549 6.52245e-05 DU -0.284837 0.0345255 DUDX -3042.28 1.72725 1056.03 LINE MINIMIZER REDUCING GRADIENT FROM 2361.89 TO 2.36189 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 1529.8634 3446.6165 4607.6208 962.5938 -45.0278 -2138.5485 0.0000 11061.2575 0.0000 19424.3757 0.0000 19424.3757 19424.3757 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00318922 DU 0 47.0187 DUDX -2361.89 -2361.89 31219.1 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 1521.8809 3447.8286 4574.0150 960.3777 -44.9875 -2141.9293 0.0000 11059.9769 0.0000 19377.1622 0.0000 19377.1622 19377.1622 0.0000 LINE MINIMIZER BRACKET: DX 0.000318922 0.0028703 DU -0.194785 47.2135 DUDX -2361.89 1138.35 31219.1 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 1521.8490 3447.9884 4573.9639 960.3796 -44.9859 -2142.0225 0.0000 11059.9308 0.0000 19377.1031 0.0000 19377.1031 19377.1031 0.0000 LINE MINIMIZER BRACKET: DX 0.000215142 0.00010378 DU -0.25391 0.0591247 DUDX -2361.89 0.626415 1138.35 LINE MINIMIZER REDUCING GRADIENT FROM 3147.5 TO 3.1475 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 1526.2262 3445.5622 4613.2105 962.0756 -45.0690 -2144.2766 0.0000 11061.3767 0.0000 19419.1056 0.0000 19419.1056 19419.1056 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023614 DU 0 42.0025 DUDX -3147.5 -3147.5 37274.7 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 1521.8220 3447.5658 4574.3864 960.3358 -44.9945 -2142.3042 0.0000 11060.0748 0.0000 19376.8862 0.0000 19376.8862 19376.8862 0.0000 LINE MINIMIZER BRACKET: DX 0.00023614 0.00212526 DU -0.216955 42.2195 DUDX -3147.5 1294.6 37274.7 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 1521.8193 3447.6854 4574.1755 960.3435 -44.9920 -2142.2231 0.0000 11060.0327 0.0000 19376.8412 0.0000 19376.8412 19376.8412 0.0000 LINE MINIMIZER BRACKET: DX 0.000167081 6.90597e-05 DU -0.261867 0.0449124 DUDX -3147.5 4.9555 1294.6 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 1521.8199 3447.7148 4574.1353 960.3460 -44.9914 -2142.2033 0.0000 11060.0225 0.0000 19376.8438 0.0000 19376.8438 19376.8438 0.0000 LINE MINIMIZER BRACKET: DX 1.67081e-05 6.90597e-05 DU -0.00251154 0.0449124 DUDX -308.232 4.9555 1294.6 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 1521.8193 3447.6883 4574.1713 960.3438 -44.9920 -2142.2211 0.0000 11060.0316 0.0000 19376.8413 0.0000 19376.8413 19376.8413 0.0000 LINE MINIMIZER BRACKET: DX 1.67081e-06 6.90597e-05 DU -8.81524e-06 0.0449124 DUDX -26.3426 4.9555 1294.6 PRESSURE: 1640 0 0 0 0 0 0 0 0 0 GPRESSURE: 1640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1640 1521.8193 3447.6861 4574.1745 960.3436 -44.9920 -2142.2226 0.0000 11060.0324 0.0000 19376.8412 0.0000 19376.8412 19376.8412 0.0000 LINE MINIMIZER BRACKET: DX 1.26619e-06 4.04616e-07 DU -1.42846e-05 5.46937e-06 DUDX -26.3426 -2.62347 4.9555 LINE MINIMIZER REDUCING GRADIENT FROM 4316.69 TO 4.31669 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 1525.8811 3446.9683 4574.7244 960.0683 -45.0654 -2143.3076 0.0000 11061.4899 0.0000 19380.7589 0.0000 19380.7589 19380.7589 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170702 DU 0 3.9177 DUDX -4316.69 -4316.69 8877.38 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 1522.5087 3447.1579 4573.0188 960.1241 -45.0167 -2142.6567 0.0000 11060.5066 0.0000 19375.6427 0.0000 19375.6427 19375.6427 0.0000 LINE MINIMIZER BRACKET: DX 0.000557241 0.00114978 DU -1.19858 5.11628 DUDX -4316.69 10.7845 8877.38 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 1522.4121 3447.1979 4573.0757 960.1403 -45.0142 -2142.6168 0.0000 11060.4591 0.0000 19375.6541 0.0000 19375.6541 19375.6541 0.0000 LINE MINIMIZER BRACKET: DX 5.57241e-05 0.00114978 DU -0.0114142 5.11628 DUDX -420.9 10.7845 8877.38 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 1522.4987 3447.1618 4573.0239 960.1256 -45.0164 -2142.6528 0.0000 11060.5018 0.0000 19375.6427 0.0000 19375.6427 19375.6427 0.0000 LINE MINIMIZER BRACKET: DX 5.57241e-06 0.00114978 DU -6.92063e-05 5.11628 DUDX -32.3741 10.7845 8877.38 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 1522.5064 3447.1588 4573.0200 960.1244 -45.0166 -2142.6558 0.0000 11060.5055 0.0000 19375.6427 0.0000 19375.6427 19375.6427 0.0000 LINE MINIMIZER BRACKET: DX 4.27747e-06 1.29494e-06 DU -7.94387e-05 1.02325e-05 DUDX -32.3741 0.755258 10.7845 LINE MINIMIZER REDUCING GRADIENT FROM 10799.6 TO 10.7996 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 1524.5647 3442.0534 4595.9507 962.9464 -45.0948 -2146.1391 0.0000 11061.9723 0.0000 19396.2536 0.0000 19396.2536 19396.2536 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113184 DU 0 20.611 DUDX -10799.6 -10799.6 46689.1 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 1522.6044 3446.0733 4573.0486 960.4072 -45.0316 -2143.3616 0.0000 11060.7774 0.0000 19374.5175 0.0000 19374.5175 19374.5175 0.0000 LINE MINIMIZER BRACKET: DX 0.000210679 0.000921163 DU -1.12512 21.7361 DUDX -10799.6 110.452 46689.1 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 1522.5887 3446.1790 4572.9571 960.3740 -45.0301 -2143.2922 0.0000 11060.7502 0.0000 19374.5267 0.0000 19374.5267 19374.5267 0.0000 LINE MINIMIZER BRACKET: DX 2.10679e-05 0.000921163 DU -0.00916795 21.7361 DUDX -978.095 110.452 46689.1 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 1522.6027 3446.0839 4573.0384 960.4038 -45.0315 -2143.3546 0.0000 11060.7746 0.0000 19374.5174 0.0000 19374.5174 19374.5174 0.0000 LINE MINIMIZER BRACKET: DX 1.89354e-05 2.13244e-06 DU -0.00927915 0.000111206 DUDX -978.095 0.300482 110.452 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 17118.6 TO 17.1186 PRESSURE: 1650 0 0 0 0 0 0 0 0 0 GPRESSURE: 1650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1650 1528.8504 3456.8202 4808.4360 964.2026 -44.9845 -2139.5848 0.0000 11060.7976 0.0000 19634.5375 0.0000 19634.5375 19634.5375 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146175 DU 0 260.02 DUDX -17118.6 -17118.6 353553 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 1522.4285 3447.1866 4573.0655 959.6817 -45.0267 -2143.2059 0.0000 11060.7768 0.0000 19374.9065 0.0000 19374.9065 19374.9065 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000146175 DU 0 0.389089 DUDX -17118.6 -17118.6 22820.4 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 1522.5055 3446.5613 4572.3916 960.0617 -45.0294 -2143.2962 0.0000 11060.7756 0.0000 19373.9700 0.0000 19373.9700 19373.9700 0.0000 LINE MINIMIZER BRACKET: DX 6.32523e-05 8.29227e-05 DU -0.547433 0.936522 DUDX -17118.6 -116.229 22820.4 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 1522.4952 3446.6239 4572.3805 960.0201 -45.0291 -2143.2878 0.0000 11060.7757 0.0000 19373.9784 0.0000 19373.9784 19373.9784 0.0000 LINE MINIMIZER BRACKET: DX 6.32523e-05 8.29227e-06 DU -0.547433 0.0084093 DUDX -17118.6 -116.229 2145.43 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 1522.5044 3446.5676 4572.3897 960.0575 -45.0294 -2143.2953 0.0000 11060.7756 0.0000 19373.9700 0.0000 19373.9700 19373.9700 0.0000 LINE MINIMIZER BRACKET: DX 6.32523e-05 8.29227e-07 DU -0.547433 8.32206e-06 DUDX -17118.6 -116.229 109.604 LINE MINIMIZER REDUCING GRADIENT FROM 3558.48 TO 3.55848 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 1598.0990 3490.8800 4830.0610 973.1308 -45.0341 -2145.7940 0.0000 11060.8980 0.0000 19762.2407 0.0000 19762.2407 19762.2407 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00693891 DU 0 388.271 DUDX -3558.48 -3558.48 121925 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 1521.3882 3448.3319 4574.5261 959.5802 -45.0298 -2144.3405 0.0000 11060.7875 0.0000 19375.2435 0.0000 19375.2435 19375.2435 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000693891 DU 0 1.27347 DUDX -3558.48 -3558.48 7291.62 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 1521.9225 3447.0815 4572.6050 959.8611 -45.0295 -2143.6606 0.0000 11060.7795 0.0000 19373.5596 0.0000 19373.5596 19373.5596 0.0000 LINE MINIMIZER BRACKET: DX 0.000228894 0.000464996 DU -0.410404 1.68388 DUDX -3558.48 -20.7741 7291.62 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 1521.8300 3447.1941 4572.7070 959.8259 -45.0296 -2143.7323 0.0000 11060.7803 0.0000 19373.5754 0.0000 19373.5754 19373.5754 0.0000 LINE MINIMIZER BRACKET: DX 0.000228894 4.64996e-05 DU -0.410404 0.015845 DUDX -3558.48 -20.7741 702.856 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 1521.9129 3447.0927 4572.6143 959.8575 -45.0295 -2143.6678 0.0000 11060.7796 0.0000 19373.5597 0.0000 19373.5597 19373.5597 0.0000 LINE MINIMIZER BRACKET: DX 0.000228894 4.64996e-06 DU -0.410404 8.59087e-05 DUDX -3558.48 -20.7741 51.5134 PRESSURE: 1660 0 0 0 0 0 0 0 0 0 GPRESSURE: 1660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1660 1521.9199 3447.0845 4572.6075 959.8602 -45.0295 -2143.6625 0.0000 11060.7795 0.0000 19373.5596 0.0000 19373.5596 19373.5596 0.0000 LINE MINIMIZER BRACKET: DX 1.23058e-06 3.41938e-06 DU -1.59621e-05 0.000101871 DUDX -20.7741 -1.6453 51.5134 LINE MINIMIZER REDUCING GRADIENT FROM 4275.94 TO 4.27594 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 1648.0974 3499.3590 4899.9551 986.8008 -45.0290 -2143.3030 0.0000 11060.9713 0.0000 19906.8517 0.0000 19906.8517 19906.8517 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00586153 DU 0 533.292 DUDX -4275.94 -4275.94 190577 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 1521.8703 3448.1263 4574.9801 960.3956 -45.0293 -2144.4525 0.0000 11060.7983 0.0000 19376.6887 0.0000 19376.6887 19376.6887 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000586153 DU 0 3.12913 DUDX -4275.94 -4275.94 14922 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 1521.6654 3447.2362 4572.5415 959.9384 -45.0295 -2143.8542 0.0000 11060.7837 0.0000 19373.2814 0.0000 19373.2814 19373.2814 0.0000 LINE MINIMIZER BRACKET: DX 0.000130344 0.000455808 DU -0.278142 3.40727 DUDX -4275.94 7.42068 14922 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 1521.6846 3447.2190 4572.5327 959.9295 -45.0295 -2143.8355 0.0000 11060.7833 0.0000 19373.2841 0.0000 19373.2841 19373.2841 0.0000 LINE MINIMIZER BRACKET: DX 1.30344e-05 0.000455808 DU -0.00270083 3.40727 DUDX -420.676 7.42068 14922 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 1521.6673 3447.2345 4572.5404 959.9375 -45.0295 -2143.8524 0.0000 11060.7837 0.0000 19373.2815 0.0000 19373.2815 19373.2815 0.0000 LINE MINIMIZER BRACKET: DX 1.30344e-06 0.000455808 DU -3.52051e-05 3.40727 DUDX -35.3863 7.42068 14922 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 1521.6656 3447.2360 4572.5413 959.9383 -45.0295 -2143.8540 0.0000 11060.7837 0.0000 19373.2814 0.0000 19373.2814 19373.2814 0.0000 LINE MINIMIZER BRACKET: DX 1.40465e-07 0.000455808 DU -7.7195e-06 3.40727 DUDX 2.80763 7.42068 14922 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 1521.6654 3447.2362 4572.5415 959.9384 -45.0295 -2143.8542 0.0000 11060.7837 0.0000 19373.2814 0.0000 19373.2814 19373.2814 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1639.92 TO 1.63992 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 1651.4128 3524.2694 4923.1184 997.0921 -45.0226 -2145.1699 0.0000 11061.2511 0.0000 19966.9513 0.0000 19966.9513 19966.9513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.015696 DU 0 593.67 DUDX -1639.92 -1639.92 76981.9 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 1522.4367 3448.1222 4575.0817 960.4970 -45.0287 -2144.9921 0.0000 11060.8297 0.0000 19376.9464 0.0000 19376.9464 19376.9464 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015696 DU 0 3.66494 DUDX -1639.92 -1639.92 6307.52 PRESSURE: 1670 0 0 0 0 0 0 0 0 0 GPRESSURE: 1670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1670 1521.6017 3447.2951 4572.4667 959.9963 -45.0293 -2144.1076 0.0000 11060.7932 0.0000 19373.0161 0.0000 19373.0161 19373.0161 0.0000 LINE MINIMIZER BRACKET: DX 0.000323785 0.00124581 DU -0.265362 3.9303 DUDX -1639.92 0.637001 6307.52 LINE MINIMIZER REDUCING GRADIENT FROM 2101.56 TO 2.10156 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 1575.9018 3505.0293 4790.4481 966.4108 -45.0674 -2158.2136 0.0000 11061.2509 0.0000 19695.7599 0.0000 19695.7599 19695.7599 0.0000 LINE MINIMIZER BRACKET: DX 0 0.007765 DU 0 322.744 DUDX -2101.56 -2101.56 83901.1 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 1521.9799 3449.8394 4574.0550 959.2746 -45.0331 -2146.2134 0.0000 11060.8385 0.0000 19374.7409 0.0000 19374.7409 19374.7409 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0007765 DU 0 1.72478 DUDX -2101.56 -2101.56 6570.93 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 1521.5891 3447.8475 4572.4473 959.7931 -45.0302 -2144.6341 0.0000 11060.8042 0.0000 19372.8168 0.0000 19372.8168 19372.8168 0.0000 LINE MINIMIZER BRACKET: DX 0.000188751 0.000587749 DU -0.199282 1.92407 DUDX -2101.56 -8.45014 6570.93 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 1521.5989 3448.0281 4572.4941 959.7334 -45.0305 -2144.7961 0.0000 11060.8076 0.0000 19372.8355 0.0000 19372.8355 19372.8355 0.0000 LINE MINIMIZER BRACKET: DX 0.000188751 5.87749e-05 DU -0.199282 0.018707 DUDX -2101.56 -8.45014 645.325 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 1521.5898 3447.8653 4572.4509 959.7870 -45.0303 -2144.6503 0.0000 11060.8045 0.0000 19372.8169 0.0000 19372.8169 19372.8169 0.0000 LINE MINIMIZER BRACKET: DX 0.000188751 5.87749e-06 DU -0.199282 0.000139581 DUDX -2101.56 -8.45014 56.8848 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 1521.5892 3447.8498 4572.4478 959.7923 -45.0303 -2144.6362 0.0000 11060.8042 0.0000 19372.8168 0.0000 19372.8168 19372.8168 0.0000 LINE MINIMIZER BRACKET: DX 7.71241e-07 5.10625e-06 DU -2.07023e-05 0.000160283 DUDX -8.45014 0.122538 56.8848 LINE MINIMIZER REDUCING GRADIENT FROM 2233.4 TO 2.2334 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 1573.7169 3476.8232 4746.5510 979.3497 -45.1121 -2148.1268 0.0000 11061.3087 0.0000 19644.5106 0.0000 19644.5106 19644.5106 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00644126 DU 0 271.694 DUDX -2233.4 -2233.4 83566.2 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 1522.5971 3447.9765 4573.0457 960.6240 -45.0384 -2145.6189 0.0000 11060.8543 0.0000 19374.4402 0.0000 19374.4402 19374.4402 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000644126 DU 0 1.62344 DUDX -2233.4 -2233.4 7237.54 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 1521.7416 3447.8251 4572.2139 959.9642 -45.0322 -2144.8798 0.0000 11060.8160 0.0000 19372.6488 0.0000 19372.6488 19372.6488 0.0000 LINE MINIMIZER BRACKET: DX 0.00015131 0.000492816 DU -0.167967 1.79141 DUDX -2233.4 11.0696 7237.54 PRESSURE: 1680 0 0 0 0 0 0 0 0 0 GPRESSURE: 1680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1680 1521.7240 3447.8260 4572.2268 959.9464 -45.0320 -2144.8558 0.0000 11060.8148 0.0000 19372.6503 0.0000 19372.6503 19372.6503 0.0000 LINE MINIMIZER BRACKET: DX 1.5131e-05 0.000492816 DU -0.00153676 1.79141 DUDX -212.836 11.0696 7237.54 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 1521.7398 3447.8251 4572.2151 959.9624 -45.0321 -2144.8774 0.0000 11060.8158 0.0000 19372.6488 0.0000 19372.6488 19372.6488 0.0000 LINE MINIMIZER BRACKET: DX 1.5131e-06 0.000492816 DU -5.75827e-06 1.79141 DUDX -11.3156 11.0696 7237.54 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 1521.7409 3447.8251 4572.2143 959.9636 -45.0322 -2144.8789 0.0000 11060.8159 0.0000 19372.6488 0.0000 19372.6488 19372.6488 0.0000 LINE MINIMIZER BRACKET: DX 5.62998e-07 0.000492816 DU -1.12215e-05 1.79141 DUDX 2.7406 11.0696 7237.54 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 1521.7416 3447.8251 4572.2139 959.9642 -45.0322 -2144.8798 0.0000 11060.8160 0.0000 19372.6488 0.0000 19372.6488 19372.6488 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1583.09 TO 1.58309 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 1556.4390 3469.9139 4698.4881 970.2059 -45.0332 -2147.2810 0.0000 11061.3516 0.0000 19564.0843 0.0000 19564.0843 19564.0843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0073405 DU 0 191.436 DUDX -1583.09 -1583.09 51962.5 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 1522.6321 3448.1518 4572.4623 960.0240 -45.0323 -2145.4997 0.0000 11060.8692 0.0000 19373.6075 0.0000 19373.6075 19373.6075 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00073405 DU 0 0.958654 DUDX -1583.09 -1583.09 4192.59 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 1521.9275 3447.8734 4571.9901 959.9585 -45.0322 -2145.0581 0.0000 11060.8305 0.0000 19372.4897 0.0000 19372.4897 19372.4897 0.0000 LINE MINIMIZER BRACKET: DX 0.000201115 0.000532935 DU -0.159116 1.11777 DUDX -1583.09 0.690285 4192.59 LINE MINIMIZER REDUCING GRADIENT FROM 2267.36 TO 2.26736 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 1543.1584 3472.6858 4688.1166 961.1537 -45.0654 -2155.8600 0.0000 11061.4011 0.0000 19525.5902 0.0000 19525.5902 19525.5902 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00469998 DU 0 153.101 DUDX -2267.36 -2267.36 66643.5 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 1521.9918 3448.7775 4573.5666 959.3900 -45.0355 -2146.5042 0.0000 11060.8873 0.0000 19373.0734 0.0000 19373.0734 19373.0734 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000469998 DU 0 0.583744 DUDX -2267.36 -2267.36 4752.17 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 1521.8981 3448.1271 4572.2529 959.7582 -45.0333 -2145.5343 0.0000 11060.8489 0.0000 19372.3175 0.0000 19372.3175 19372.3175 0.0000 LINE MINIMIZER BRACKET: DX 0.00015183 0.000318168 DU -0.172151 0.755895 DUDX -2267.36 -0.311665 4752.17 LINE MINIMIZER REDUCING GRADIENT FROM 1592.7 TO 1.5927 PRESSURE: 1690 0 0 0 0 0 0 0 0 0 GPRESSURE: 1690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1690 1536.7771 3471.2000 4631.7708 958.0168 -45.0482 -2145.5831 0.0000 11061.4094 0.0000 19468.5428 0.0000 19468.5428 19468.5428 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00580506 DU 0 96.2253 DUDX -1592.7 -1592.7 34756.2 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 1521.6979 3449.1515 4572.5091 959.0392 -45.0348 -2145.8210 0.0000 11060.9047 0.0000 19372.4466 0.0000 19372.4466 19372.4466 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000580506 DU 0 0.129066 DUDX -1592.7 -1592.7 2037.64 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 1521.7643 3448.5414 4572.2095 959.4279 -45.0339 -2145.6679 0.0000 11060.8733 0.0000 19372.1147 0.0000 19372.1147 19372.1147 0.0000 LINE MINIMIZER BRACKET: DX 0.000254698 0.000325808 DU -0.20286 0.331926 DUDX -1592.7 -0.0806239 2037.64 LINE MINIMIZER REDUCING GRADIENT FROM 1604.51 TO 1.60451 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 1531.2696 3463.5855 4628.0135 959.5115 -45.0242 -2145.9576 0.0000 11061.4278 0.0000 19452.8261 0.0000 19452.8261 19452.8261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00507875 DU 0 80.7114 DUDX -1604.51 -1604.51 33319.9 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 1521.3181 3449.0634 4572.8279 959.0035 -45.0330 -2145.9160 0.0000 11060.9286 0.0000 19372.1924 0.0000 19372.1924 19372.1924 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000507875 DU 0 0.0777318 DUDX -1604.51 -1604.51 1909.41 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 1521.5224 3448.7526 4572.3538 959.2222 -45.0335 -2145.7872 0.0000 11060.8986 0.0000 19371.9288 0.0000 19371.9288 19371.9288 0.0000 LINE MINIMIZER BRACKET: DX 0.000231824 0.000276051 DU -0.185894 0.263626 DUDX -1604.51 0.286837 1909.41 LINE MINIMIZER REDUCING GRADIENT FROM 1534.35 TO 1.53435 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 1535.8604 3454.3006 4619.7905 963.4759 -44.9903 -2144.3896 0.0000 11061.4158 0.0000 19445.4633 0.0000 19445.4633 19445.4633 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00472367 DU 0 73.5345 DUDX -1534.35 -1534.35 32909.9 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 1521.8044 3448.4954 4572.3592 959.2284 -45.0293 -2145.8086 0.0000 11060.9501 0.0000 19371.9996 0.0000 19371.9996 19371.9996 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000472367 DU 0 0.0708035 DUDX -1534.35 -1534.35 1837.26 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 1521.6195 3448.6130 4572.2285 959.2135 -45.0316 -2145.8014 0.0000 11060.9220 0.0000 19371.7635 0.0000 19371.7635 19371.7635 0.0000 LINE MINIMIZER BRACKET: DX 0.000215164 0.000257203 DU -0.165251 0.236055 DUDX -1534.35 -0.890676 1837.26 LINE MINIMIZER REDUCING GRADIENT FROM 1399.15 TO 1.39915 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 1536.3320 3448.7872 4619.8599 963.1494 -45.0095 -2146.9162 0.0000 11061.4159 0.0000 19437.6185 0.0000 19437.6185 19437.6185 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00471667 DU 0 65.855 DUDX -1399.15 -1399.15 28455.5 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1700 1522.0343 3447.9687 4572.6884 959.3138 -45.0294 -2146.0817 0.0000 11060.9712 0.0000 19371.8652 0.0000 19371.8652 19371.8652 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000471667 DU 0 0.101702 DUDX -1399.15 -1399.15 1821.82 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 1521.7705 3448.3159 4572.3006 959.2488 -45.0306 -2145.9275 0.0000 11060.9433 0.0000 19371.6210 0.0000 19371.6210 19371.6210 0.0000 LINE MINIMIZER BRACKET: DX 0.000204342 0.000267324 DU -0.142526 0.244228 DUDX -1399.15 2.56293 1821.82 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 1521.7534 3448.3444 4572.2846 959.2447 -45.0307 -2145.9152 0.0000 11060.9412 0.0000 19371.6224 0.0000 19371.6224 19371.6224 0.0000 LINE MINIMIZER BRACKET: DX 2.04342e-05 0.000267324 DU -0.00137635 0.244228 DUDX -137.179 2.56293 1821.82 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 1521.7688 3448.3188 4572.2989 959.2484 -45.0306 -2145.9263 0.0000 11060.9431 0.0000 19371.6210 0.0000 19371.6210 19371.6210 0.0000 LINE MINIMIZER BRACKET: DX 1.83908e-05 2.04342e-06 DU -0.00138263 6.28385e-06 DUDX -137.179 -11.407 2.56293 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 1521.7694 3448.3177 4572.2996 959.2485 -45.0306 -2145.9267 0.0000 11060.9432 0.0000 19371.6210 0.0000 19371.6210 19371.6210 0.0000 LINE MINIMIZER BRACKET: DX 1.83908e-05 8.04761e-07 DU -0.00138263 2.15117e-06 DUDX -137.179 -11.407 -5.90511 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 1521.7688 3448.3188 4572.2989 959.2484 -45.0306 -2145.9263 0.0000 11060.9431 0.0000 19371.6210 0.0000 19371.6210 19371.6210 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1924.13 TO 1.92413 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 1535.7667 3453.9980 4613.9338 960.7567 -44.9873 -2144.0609 0.0000 11061.4252 0.0000 19436.8321 0.0000 19436.8321 19436.8321 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00322622 DU 0 65.2111 DUDX -1924.13 -1924.13 40811.4 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 1522.2484 3448.2891 4572.1127 959.0452 -45.0264 -2145.9088 0.0000 11060.9911 0.0000 19371.7513 0.0000 19371.7513 19371.7513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000322622 DU 0 0.130284 DUDX -1924.13 -1924.13 2724.26 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 1521.9422 3448.2906 4572.0955 959.1543 -45.0289 -2145.9235 0.0000 11060.9630 0.0000 19371.4930 0.0000 19371.4930 19371.4930 0.0000 LINE MINIMIZER BRACKET: DX 0.000133328 0.000189293 DU -0.128025 0.258309 DUDX -1924.13 2.26902 2724.26 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 1521.9232 3448.2924 4572.1078 959.1631 -45.0291 -2145.9241 0.0000 11060.9610 0.0000 19371.4942 0.0000 19371.4942 19371.4942 0.0000 LINE MINIMIZER BRACKET: DX 1.33328e-05 0.000189293 DU -0.00125797 0.258309 DUDX -190.04 2.26902 2724.26 PRESSURE: 1710 0 0 0 0 0 0 0 0 0 GPRESSURE: 1710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1710 1521.9402 3448.2907 4572.0966 959.1552 -45.0289 -2145.9236 0.0000 11060.9627 0.0000 19371.4930 0.0000 19371.4930 19371.4930 0.0000 LINE MINIMIZER BRACKET: DX 1.19996e-05 1.33328e-06 DU -0.00126332 5.35058e-06 DUDX -190.04 -16.9585 2.26902 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 1521.9410 3448.2907 4572.0961 959.1548 -45.0289 -2145.9236 0.0000 11060.9628 0.0000 19371.4930 0.0000 19371.4930 19371.4930 0.0000 LINE MINIMIZER BRACKET: DX 5.39075e-07 7.94209e-07 DU -6.12389e-06 1.14745e-05 DUDX -16.9585 -9.18434 2.26902 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 1521.9412 3448.2906 4572.0960 959.1547 -45.0289 -2145.9236 0.0000 11060.9628 0.0000 19371.4930 0.0000 19371.4930 19371.4930 0.0000 LINE MINIMIZER BRACKET: DX 1.54331e-07 6.39879e-07 DU -4.62392e-06 1.60984e-05 DUDX -9.18434 -6.95871 2.26902 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 1521.9413 3448.2906 4572.0959 959.1547 -45.0289 -2145.9236 0.0000 11060.9628 0.0000 19371.4929 0.0000 19371.4929 19371.4929 0.0000 LINE MINIMIZER BRACKET: DX 6.932e-08 5.70559e-07 DU -5.95774e-06 2.20561e-05 DUDX -6.95871 -5.95903 2.26902 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 1521.9414 3448.2906 4572.0959 959.1546 -45.0289 -2145.9236 0.0000 11060.9629 0.0000 19371.4929 0.0000 19371.4929 19371.4929 0.0000 LINE MINIMIZER BRACKET: DX 5.70559e-08 5.13503e-07 DU -2.17686e-07 2.22738e-05 DUDX -5.95903 -5.13621 2.26902 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 1521.9415 3448.2906 4572.0959 959.1546 -45.0289 -2145.9236 0.0000 11060.9629 0.0000 19371.4930 0.0000 19371.4930 19371.4930 0.0000 LINE MINIMIZER BRACKET: DX 5.70559e-08 5.13503e-08 DU -2.17686e-07 6.6424e-06 DUDX -5.95903 -5.13621 -4.39569 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 1521.9414 3448.2906 4572.0959 959.1546 -45.0289 -2145.9236 0.0000 11060.9629 0.0000 19371.4929 0.0000 19371.4929 19371.4929 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1456.2 TO 1.4562 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 1530.3825 3455.0629 4596.1749 958.7966 -45.0066 -2144.5370 0.0000 11061.4511 0.0000 19412.3244 0.0000 19412.3244 19412.3244 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00398972 DU 0 40.8315 DUDX -1456.2 -1456.2 21787.7 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 1521.9636 3448.4446 4571.9958 958.8875 -45.0267 -2145.8927 0.0000 11061.0116 0.0000 19371.3837 0.0000 19371.3837 19371.3837 0.0000 LINE MINIMIZER BRACKET: DX 0.000398972 0.00359075 DU -0.109251 40.9407 DUDX -1456.2 906.808 21787.7 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 1521.9335 3448.3717 4571.9671 958.9840 -45.0276 -2145.9074 0.0000 11060.9928 0.0000 19371.3142 0.0000 19371.3142 19371.3142 0.0000 LINE MINIMIZER BRACKET: DX 0.000245754 0.000153218 DU -0.178795 0.0695435 DUDX -1456.2 0.456943 906.808 LINE MINIMIZER REDUCING GRADIENT FROM 1217.9 TO 1.2179 PRESSURE: 1720 0 0 0 0 0 0 0 0 0 GPRESSURE: 1720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1720 1524.1722 3456.8699 4596.5278 954.1273 -44.9912 -2143.1510 0.0000 11061.4891 0.0000 19405.0443 0.0000 19405.0443 19405.0443 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00445453 DU 0 33.7302 DUDX -1217.9 -1217.9 16420.8 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 1521.4347 3448.7892 4572.3534 958.3096 -45.0240 -2145.7446 0.0000 11061.0424 0.0000 19371.1608 0.0000 19371.1608 19371.1608 0.0000 LINE MINIMIZER BRACKET: DX 0.000445453 0.00400908 DU -0.15339 33.8836 DUDX -1217.9 529.727 16420.8 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 1521.5689 3448.6525 4572.1883 958.5096 -45.0251 -2145.7966 0.0000 11061.0273 0.0000 19371.1250 0.0000 19371.1250 19371.1250 0.0000 LINE MINIMIZER BRACKET: DX 0.000310471 0.000134982 DU -0.189125 0.0357357 DUDX -1217.9 -0.238641 529.727 LINE MINIMIZER REDUCING GRADIENT FROM 1746.59 TO 1.74659 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 1524.1704 3448.2062 4597.7572 962.6459 -44.9992 -2135.7695 0.0000 11061.5264 0.0000 19413.5374 0.0000 19413.5374 19413.5374 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00300795 DU 0 42.4124 DUDX -1746.59 -1746.59 29461.2 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 1521.2592 3448.2391 4571.7216 958.7354 -45.0225 -2144.9211 0.0000 11061.0771 0.0000 19371.0888 0.0000 19371.0888 19371.0888 0.0000 LINE MINIMIZER BRACKET: DX 0.000300795 0.00270715 DU -0.0362422 42.4486 DUDX -1746.59 1501.75 29461.2 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 1521.3868 3448.4203 4571.8508 958.6256 -45.0237 -2145.3298 0.0000 11061.0541 0.0000 19370.9841 0.0000 19370.9841 19370.9841 0.0000 LINE MINIMIZER BRACKET: DX 0.000161568 0.000139227 DU -0.140916 0.104673 DUDX -1746.59 1.16148 1501.75 LINE MINIMIZER REDUCING GRADIENT FROM 1603.91 TO 1.60391 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 1522.6933 3455.7474 4583.8789 961.1943 -44.9948 -2140.6957 0.0000 11061.5796 0.0000 19399.4030 0.0000 19399.4030 19399.4030 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00316434 DU 0 28.4189 DUDX -1603.91 -1603.91 19654.1 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 1520.9785 3448.7453 4571.2571 958.7029 -45.0209 -2144.9606 0.0000 11061.1065 0.0000 19370.8088 0.0000 19370.8088 19370.8088 0.0000 LINE MINIMIZER BRACKET: DX 0.000316434 0.00284791 DU -0.175325 28.5942 DUDX -1603.91 496.783 19654.1 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 1521.0643 3448.6603 4571.3618 958.6811 -45.0216 -2145.0497 0.0000 11061.0941 0.0000 19370.7902 0.0000 19370.7902 19370.7902 0.0000 LINE MINIMIZER BRACKET: DX 0.000241638 7.47962e-05 DU -0.193902 0.0185767 DUDX -1603.91 -0.299037 496.783 LINE MINIMIZER REDUCING GRADIENT FROM 1528.81 TO 1.52881 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 1523.5672 3452.8605 4606.8769 957.9524 -45.0032 -2145.7695 0.0000 11061.6555 0.0000 19412.1398 0.0000 19412.1398 19412.1398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00326716 DU 0 41.3496 DUDX -1528.81 -1528.81 26217.6 PRESSURE: 1730 0 0 0 0 0 0 0 0 0 GPRESSURE: 1730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1730 1520.7332 3448.7437 4571.9360 958.4535 -45.0198 -2145.2280 0.0000 11061.1501 0.0000 19370.7688 0.0000 19370.7688 19370.7688 0.0000 LINE MINIMIZER BRACKET: DX 0.000326716 0.00294045 DU -0.0214293 41.371 DUDX -1528.81 1393.93 26217.6 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 1520.8752 3448.6946 4571.5754 958.5578 -45.0206 -2145.1458 0.0000 11061.1233 0.0000 19370.6599 0.0000 19370.6599 19370.6599 0.0000 LINE MINIMIZER BRACKET: DX 0.000170699 0.000156017 DU -0.130331 0.108901 DUDX -1528.81 0.880095 1393.93 LINE MINIMIZER REDUCING GRADIENT FROM 1951.84 TO 1.95184 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 1527.8871 3451.9749 4596.2178 958.0795 -44.9921 -2144.6960 0.0000 11061.6974 0.0000 19406.1686 0.0000 19406.1686 19406.1686 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00251109 DU 0 35.5087 DUDX -1951.84 -1951.84 30106.6 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 1520.9349 3448.5998 4571.7799 958.3032 -45.0179 -2145.2055 0.0000 11061.1806 0.0000 19370.5751 0.0000 19370.5751 19370.5751 0.0000 LINE MINIMIZER BRACKET: DX 0.000251109 0.00225998 DU -0.0848253 35.5936 DUDX -1951.84 1276 30106.6 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 1520.8943 3448.6260 4571.6387 958.3983 -45.0190 -2145.1847 0.0000 11061.1580 0.0000 19370.5117 0.0000 19370.5117 19370.5117 0.0000 LINE MINIMIZER BRACKET: DX 0.000151836 9.92735e-05 DU -0.148179 0.0633536 DUDX -1951.84 -0.0932117 1276 LINE MINIMIZER REDUCING GRADIENT FROM 1142.88 TO 1.14288 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 1529.1254 3448.9315 4600.1815 962.0868 -45.0344 -2147.6678 0.0000 11061.7620 0.0000 19409.3850 0.0000 19409.3850 19409.3850 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00424997 DU 0 38.8733 DUDX -1142.88 -1142.88 19236.6 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 1521.0961 3448.2951 4571.8647 958.5639 -45.0206 -2145.5472 0.0000 11061.2182 0.0000 19370.4703 0.0000 19370.4703 19370.4703 0.0000 LINE MINIMIZER BRACKET: DX 0.000424997 0.00382497 DU -0.0414402 38.9148 DUDX -1142.88 946.315 19236.6 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 1520.9875 3448.4352 4571.6881 958.4833 -45.0198 -2145.3860 0.0000 11061.1909 0.0000 19370.3791 0.0000 19370.3791 19370.3791 0.0000 LINE MINIMIZER BRACKET: DX 0.000232349 0.000192648 DU -0.132652 0.0912113 DUDX -1142.88 0.450903 946.315 LINE MINIMIZER REDUCING GRADIENT FROM 1361.66 TO 1.36166 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 1528.5556 3455.4164 4590.4084 960.2711 -45.0174 -2145.3314 0.0000 11061.8170 0.0000 19406.1197 0.0000 19406.1197 19406.1197 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00353429 DU 0 35.7406 DUDX -1361.66 -1361.66 21612.6 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 1521.1652 3448.7552 4571.1666 958.4632 -45.0197 -2145.4846 0.0000 11061.2534 0.0000 19370.2991 0.0000 19370.2991 19370.2991 0.0000 LINE MINIMIZER BRACKET: DX 0.000353429 0.00318086 DU -0.079935 35.8205 DUDX -1361.66 911.85 21612.6 PRESSURE: 1740 0 0 0 0 0 0 0 0 0 GPRESSURE: 1740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1740 1521.0784 3448.6168 4571.3128 958.4660 -45.0198 -2145.4479 0.0000 11061.2283 0.0000 19370.2346 0.0000 19370.2346 19370.2346 0.0000 LINE MINIMIZER BRACKET: DX 0.000211835 0.000141594 DU -0.144412 0.0644766 DUDX -1361.66 -0.757371 911.85 LINE MINIMIZER REDUCING GRADIENT FROM 1316.53 TO 1.31653 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 1525.1351 3453.9302 4586.7242 960.5972 -45.0371 -2144.5835 0.0000 11061.8734 0.0000 19398.6394 0.0000 19398.6394 19398.6394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366113 DU 0 28.4048 DUDX -1316.53 -1316.53 16806 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 1520.8732 3448.7542 4571.1290 958.5206 -45.0216 -2145.4624 0.0000 11061.2927 0.0000 19370.0856 0.0000 19370.0856 19370.0856 0.0000 LINE MINIMIZER BRACKET: DX 0.000366113 0.00329501 DU -0.149052 28.5539 DUDX -1316.53 502.18 16806 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 1520.9162 3448.7075 4571.1413 958.5020 -45.0211 -2145.4607 0.0000 11061.2749 0.0000 19370.0602 0.0000 19370.0602 19370.0602 0.0000 LINE MINIMIZER BRACKET: DX 0.000265016 0.000101096 DU -0.174438 0.025386 DUDX -1316.53 0.0649215 502.18 LINE MINIMIZER REDUCING GRADIENT FROM 1203.33 TO 1.20333 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 1524.1949 3454.1599 4596.6789 959.7099 -45.0446 -2142.0879 0.0000 11061.9431 0.0000 19409.5542 0.0000 19409.5542 19409.5542 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00401743 DU 0 39.494 DUDX -1203.33 -1203.33 20912.8 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 1520.5888 3448.8191 4571.1555 958.3690 -45.0235 -2145.2337 0.0000 11061.3415 0.0000 19370.0167 0.0000 19370.0167 19370.0167 0.0000 LINE MINIMIZER BRACKET: DX 0.000401743 0.00361568 DU -0.0434668 39.5375 DUDX -1203.33 988.157 20912.8 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 1520.7184 3448.7569 4571.0800 958.4220 -45.0224 -2145.3390 0.0000 11061.3115 0.0000 19369.9273 0.0000 19369.9273 19369.9273 0.0000 LINE MINIMIZER BRACKET: DX 0.000220695 0.000181048 DU -0.132887 0.0894202 DUDX -1203.33 -0.357518 988.157 LINE MINIMIZER REDUCING GRADIENT FROM 1308.19 TO 1.30819 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 1524.2355 3450.5964 4628.9556 961.2565 -45.0546 -2146.0745 0.0000 11062.0173 0.0000 19435.9322 0.0000 19435.9322 19435.9322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0037695 DU 0 66.0049 DUDX -1308.19 -1308.19 35135.3 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 1520.3321 3448.6281 4571.9662 958.4473 -45.0257 -2145.5556 0.0000 11061.3819 0.0000 19370.1741 0.0000 19370.1741 19370.1741 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00037695 DU 0 0.246827 DUDX -1308.19 -1308.19 2612.94 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 1520.5713 3448.7062 4571.2470 958.4241 -45.0235 -2145.4147 0.0000 11061.3349 0.0000 19369.8453 0.0000 19369.8453 19369.8453 0.0000 LINE MINIMIZER BRACKET: DX 0.000125604 0.000251345 DU -0.0820179 0.328845 DUDX -1308.19 1.42073 2612.94 PRESSURE: 1750 0 0 0 0 0 0 0 0 0 GPRESSURE: 1750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1750 1520.5852 3448.7110 4571.2245 958.4236 -45.0234 -2145.4073 0.0000 11061.3326 0.0000 19369.8461 0.0000 19369.8461 19369.8461 0.0000 LINE MINIMIZER BRACKET: DX 1.25604e-05 0.000251345 DU -0.000810232 0.328845 DUDX -129.419 1.42073 2612.94 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 1520.5727 3448.7067 4571.2447 958.4240 -45.0235 -2145.4140 0.0000 11061.3347 0.0000 19369.8453 0.0000 19369.8453 19369.8453 0.0000 LINE MINIMIZER BRACKET: DX 1.25604e-06 0.000251345 DU -4.71821e-06 0.328845 DUDX -11.6619 1.42073 2612.94 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 1520.5715 3448.7063 4571.2467 958.4241 -45.0235 -2145.4146 0.0000 11061.3349 0.0000 19369.8453 0.0000 19369.8453 19369.8453 0.0000 LINE MINIMIZER BRACKET: DX 1.0837e-06 1.72345e-07 DU -4.72319e-06 4.97312e-09 DUDX -11.6619 -0.374356 1.42073 LINE MINIMIZER REDUCING GRADIENT FROM 1132.13 TO 1.13213 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 1528.8837 3454.2836 4594.7163 961.7164 -45.0121 -2147.2951 0.0000 11062.0654 0.0000 19409.3583 0.0000 19409.3583 19409.3583 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00440881 DU 0 39.513 DUDX -1132.13 -1132.13 19094.2 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 1520.5786 3448.7969 4571.2083 958.5204 -45.0225 -2145.7003 0.0000 11061.4077 0.0000 19369.7892 0.0000 19369.7892 19369.7892 0.0000 LINE MINIMIZER BRACKET: DX 0.000440881 0.00396793 DU -0.0560933 39.5691 DUDX -1132.13 878.232 19094.2 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 1520.5530 3448.7445 4571.1604 958.4720 -45.0229 -2145.5782 0.0000 11061.3759 0.0000 19369.7047 0.0000 19369.7047 19369.7047 0.0000 LINE MINIMIZER BRACKET: DX 0.000248335 0.000192546 DU -0.140617 0.0845241 DUDX -1132.13 -0.164335 878.232 LINE MINIMIZER REDUCING GRADIENT FROM 1074.02 TO 1.07402 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 1530.6871 3447.0367 4592.5007 960.7200 -45.0437 -2145.5318 0.0000 11062.1268 0.0000 19402.4957 0.0000 19402.4957 19402.4957 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00479799 DU 0 32.7911 DUDX -1074.02 -1074.02 14658.5 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 1520.8594 3448.1240 4571.3102 958.5262 -45.0251 -2145.6729 0.0000 11061.4508 0.0000 19369.5725 0.0000 19369.5725 19369.5725 0.0000 LINE MINIMIZER BRACKET: DX 0.000479799 0.00431819 DU -0.132227 32.9233 DUDX -1074.02 521.992 14658.5 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 1520.7418 3448.3160 4571.2118 958.5043 -45.0244 -2145.6444 0.0000 11061.4263 0.0000 19369.5314 0.0000 19369.5314 19369.5314 0.0000 LINE MINIMIZER BRACKET: DX 0.000322792 0.000157007 DU -0.173236 0.0410088 DUDX -1074.02 0.278133 521.992 LINE MINIMIZER REDUCING GRADIENT FROM 1553.83 TO 1.55383 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 1526.9753 3455.0175 4609.3864 957.4624 -45.0542 -2147.9298 0.0000 11062.2215 0.0000 19418.0790 0.0000 19418.0790 19418.0790 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034079 DU 0 48.5475 DUDX -1553.83 -1553.83 30252.9 PRESSURE: 1760 0 0 0 0 0 0 0 0 0 GPRESSURE: 1760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1760 1520.7313 3448.5448 4571.5942 958.1726 -45.0275 -2145.9985 0.0000 11061.5055 0.0000 19369.5223 0.0000 19369.5223 19369.5223 0.0000 LINE MINIMIZER BRACKET: DX 0.00034079 0.00306711 DU -0.00912694 48.5567 DUDX -1553.83 1507.9 30252.9 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 1520.7189 3448.4201 4571.3156 958.3293 -45.0260 -2145.8281 0.0000 11061.4666 0.0000 19369.3964 0.0000 19369.3964 19369.3964 0.0000 LINE MINIMIZER BRACKET: DX 0.000173368 0.000167421 DU -0.135014 0.125887 DUDX -1553.83 -1.93018 1507.9 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 1520.7186 3448.4315 4571.3356 958.3131 -45.0261 -2145.8454 0.0000 11061.4705 0.0000 19369.3977 0.0000 19369.3977 19369.3977 0.0000 LINE MINIMIZER BRACKET: DX 0.000173368 1.67421e-05 DU -0.135014 0.0012271 DUDX -1553.83 -1.93018 148.56 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 1520.7189 3448.4212 4571.3175 958.3277 -45.0260 -2145.8298 0.0000 11061.4670 0.0000 19369.3964 0.0000 19369.3964 19369.3964 0.0000 LINE MINIMIZER BRACKET: DX 1.67421e-06 1.50679e-05 DU -1.28066e-06 0.00122838 DUDX -1.93018 13.1139 148.56 LINE MINIMIZER REDUCING GRADIENT FROM 1562.83 TO 1.56283 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 1526.0727 3452.4375 4591.9273 961.2431 -45.0452 -2141.4559 0.0000 11062.3153 0.0000 19407.4948 0.0000 19407.4948 19407.4948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00349506 DU 0 38.0984 DUDX -1562.83 -1562.83 23269.4 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 1520.5573 3448.3440 4570.9421 958.4196 -45.0281 -2145.4977 0.0000 11061.5515 0.0000 19369.2888 0.0000 19369.2888 19369.2888 0.0000 LINE MINIMIZER BRACKET: DX 0.000349506 0.00314555 DU -0.107652 38.206 DUDX -1562.83 945.824 23269.4 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 1520.6001 3448.3606 4571.0193 958.3797 -45.0273 -2145.6257 0.0000 11061.5196 0.0000 19369.2264 0.0000 19369.2264 19369.2264 0.0000 LINE MINIMIZER BRACKET: DX 0.000217682 0.000131824 DU -0.170042 0.0623896 DUDX -1562.83 0.284319 945.824 LINE MINIMIZER REDUCING GRADIENT FROM 1262.64 TO 1.26264 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 1522.0655 3454.7261 4600.0791 961.9783 -45.0200 -2142.3192 0.0000 11062.4527 0.0000 19413.9625 0.0000 19413.9625 19413.9625 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00461195 DU 0 44.7361 DUDX -1262.64 -1262.64 20610.3 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 1519.9707 3448.5239 4570.9902 958.4874 -45.0267 -2145.4090 0.0000 11061.6126 0.0000 19369.1491 0.0000 19369.1491 19369.1491 0.0000 LINE MINIMIZER BRACKET: DX 0.000461195 0.00415076 DU -0.0773151 44.8134 DUDX -1262.64 928.021 20610.3 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 1520.2165 3448.4419 4570.9228 958.4349 -45.0270 -2145.5039 0.0000 11061.5732 0.0000 19369.0585 0.0000 19369.0585 19369.0585 0.0000 LINE MINIMIZER BRACKET: DX 0.00026588 0.000195315 DU -0.167895 0.0905797 DUDX -1262.64 -0.21278 928.021 LINE MINIMIZER REDUCING GRADIENT FROM 2057.56 TO 2.05756 PRESSURE: 1770 0 0 0 0 0 0 0 0 0 GPRESSURE: 1770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1770 1520.8889 3450.9230 4627.3806 962.9523 -45.0553 -2144.5767 0.0000 11062.5861 0.0000 19435.0989 0.0000 19435.0989 19435.0989 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00325832 DU 0 66.0404 DUDX -2057.56 -2057.56 41256.1 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 1519.4620 3448.2922 4571.6866 958.6284 -45.0300 -2145.5645 0.0000 11061.6741 0.0000 19369.1488 0.0000 19369.1488 19369.1488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000325832 DU 0 0.090348 DUDX -2057.56 -2057.56 2604.03 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 1519.8617 3448.3651 4571.1167 958.5130 -45.0283 -2145.5348 0.0000 11061.6177 0.0000 19368.9110 0.0000 19368.9110 19368.9110 0.0000 LINE MINIMIZER BRACKET: DX 0.000143568 0.000182264 DU -0.147448 0.237796 DUDX -2057.56 2.42672 2604.03 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 1519.8956 3448.3720 4571.0872 958.5047 -45.0282 -2145.5320 0.0000 11061.6132 0.0000 19368.9125 0.0000 19368.9125 19368.9125 0.0000 LINE MINIMIZER BRACKET: DX 1.43568e-05 0.000182264 DU -0.00146104 0.237796 DUDX -203.166 2.42672 2604.03 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 1519.8650 3448.3658 4571.1137 958.5122 -45.0283 -2145.5345 0.0000 11061.6172 0.0000 19368.9111 0.0000 19368.9111 19368.9111 0.0000 LINE MINIMIZER BRACKET: DX 1.43568e-06 0.000182264 DU -2.65445e-05 0.237796 DUDX -18.1283 2.42672 2604.03 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 1519.8620 3448.3652 4571.1164 958.5129 -45.0283 -2145.5348 0.0000 11061.6176 0.0000 19368.9111 0.0000 19368.9111 19368.9111 0.0000 LINE MINIMIZER BRACKET: DX 1.43568e-07 0.000182264 DU -1.7988e-05 0.237796 DUDX 0.371263 2.42672 2604.03 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 1519.8617 3448.3651 4571.1167 958.5130 -45.0283 -2145.5348 0.0000 11061.6177 0.0000 19368.9110 0.0000 19368.9110 19368.9110 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1931.76 TO 1.93176 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 1524.6478 3457.0828 4602.3221 960.2967 -45.0326 -2142.9496 0.0000 11062.7240 0.0000 19419.0913 0.0000 19419.0913 19419.0913 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366672 DU 0 50.1803 DUDX -1931.76 -1931.76 29424.4 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 1519.4727 3448.7076 4570.9034 958.3942 -45.0289 -2145.4085 0.0000 11061.7279 0.0000 19368.7685 0.0000 19368.7685 19368.7685 0.0000 LINE MINIMIZER BRACKET: DX 0.000366672 0.00330005 DU -0.142533 50.3228 DUDX -1931.76 1156.73 29424.4 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 1519.5960 3448.5657 4570.8979 958.4310 -45.0287 -2145.4592 0.0000 11061.6866 0.0000 19368.6892 0.0000 19368.6892 19368.6892 0.0000 LINE MINIMIZER BRACKET: DX 0.00022945 0.000137222 DU -0.221825 0.0792919 DUDX -1931.76 -0.93414 1156.73 LINE MINIMIZER REDUCING GRADIENT FROM 1997.55 TO 1.99755 PRESSURE: 1780 0 0 0 0 0 0 0 0 0 GPRESSURE: 1780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1780 1527.1908 3453.8506 4623.5081 957.9648 -45.0194 -2148.7023 0.0000 11062.9536 0.0000 19431.7462 0.0000 19431.7462 19431.7462 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0038501 DU 0 63.057 DUDX -1997.55 -1997.55 34504.7 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 1519.3338 3448.5598 4571.8360 958.0789 -45.0280 -2145.9618 0.0000 11061.8128 0.0000 19368.6315 0.0000 19368.6315 19368.6315 0.0000 LINE MINIMIZER BRACKET: DX 0.00038501 0.00346509 DU -0.0577629 63.1148 DUDX -1997.55 1698.15 34504.7 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 1519.4261 3448.5477 4571.2846 958.2323 -45.0283 -2145.7359 0.0000 11061.7548 0.0000 19368.4813 0.0000 19368.4813 19368.4813 0.0000 LINE MINIMIZER BRACKET: DX 0.000208132 0.000176878 DU -0.207925 0.150162 DUDX -1997.55 -0.280859 1698.15 LINE MINIMIZER REDUCING GRADIENT FROM 2079.88 TO 2.07988 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 1530.4798 3447.6310 4611.5656 964.2456 -44.9929 -2146.5480 0.0000 11063.0742 0.0000 19425.4553 0.0000 19425.4553 19425.4553 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00370095 DU 0 56.974 DUDX -2079.88 -2079.88 32529.4 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 1519.6785 3447.8590 4571.4161 958.5145 -45.0251 -2145.9619 0.0000 11061.8861 0.0000 19368.3673 0.0000 19368.3673 19368.3673 0.0000 LINE MINIMIZER BRACKET: DX 0.000370095 0.00333086 DU -0.113979 57.088 DUDX -2079.88 1461.89 32529.4 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 1519.5512 3448.1274 4571.2546 958.3893 -45.0264 -2145.8724 0.0000 11061.8319 0.0000 19368.2555 0.0000 19368.2555 19368.2555 0.0000 LINE MINIMIZER BRACKET: DX 0.000217247 0.000152848 DU -0.225782 0.111804 DUDX -2079.88 0.676963 1461.89 LINE MINIMIZER REDUCING GRADIENT FROM 2104.4 TO 2.1044 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 1527.3451 3447.1512 4611.5710 962.0701 -45.0241 -2147.1447 0.0000 11063.1779 0.0000 19419.1465 0.0000 19419.1465 19419.1465 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00358346 DU 0 50.891 DUDX -2104.4 -2104.4 29272.9 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 1519.5953 3447.5217 4571.6951 958.5329 -45.0264 -2146.1571 0.0000 11061.9659 0.0000 19368.1274 0.0000 19368.1274 19368.1274 0.0000 LINE MINIMIZER BRACKET: DX 0.000358346 0.00322511 DU -0.128118 51.0191 DUDX -2104.4 1376.18 29272.9 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 1519.5582 3447.7488 4571.4144 958.4697 -45.0264 -2146.0483 0.0000 11061.9127 0.0000 19368.0291 0.0000 19368.0291 19368.0291 0.0000 LINE MINIMIZER BRACKET: DX 0.000216122 0.000142224 DU -0.226433 0.098315 DUDX -2104.4 4.15617 1376.18 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 1519.5549 3447.7848 4571.3839 958.4608 -45.0264 -2146.0313 0.0000 11061.9046 0.0000 19368.0313 0.0000 19368.0313 19368.0313 0.0000 LINE MINIMIZER BRACKET: DX 2.16122e-05 0.000142224 DU -0.00217582 0.098315 DUDX -205.419 4.15617 1376.18 PRESSURE: 1790 0 0 0 0 0 0 0 0 0 GPRESSURE: 1790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1790 1519.5579 3447.7524 4571.4112 958.4688 -45.0264 -2146.0466 0.0000 11061.9119 0.0000 19368.0291 0.0000 19368.0291 19368.0291 0.0000 LINE MINIMIZER BRACKET: DX 2.16122e-06 0.000142224 DU -2.68474e-05 0.098315 DUDX -16.7885 4.15617 1376.18 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 1519.5582 3447.7492 4571.4140 958.4696 -45.0264 -2146.0481 0.0000 11061.9126 0.0000 19368.0291 0.0000 19368.0291 19368.0291 0.0000 LINE MINIMIZER BRACKET: DX 1.89031e-06 2.70905e-07 DU -3.10957e-05 4.24825e-06 DUDX -16.7885 1.53095 4.15617 LINE MINIMIZER REDUCING GRADIENT FROM 3085.98 TO 3.08598 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 1528.4925 3452.9010 4606.5774 960.4415 -45.0213 -2144.4628 0.0000 11063.2686 0.0000 19422.1970 0.0000 19422.1970 19422.1970 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00241384 DU 0 54.1679 DUDX -3085.98 -3085.98 47048.8 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 1519.6425 3447.7276 4571.1569 958.3769 -45.0262 -2146.0124 0.0000 11062.0476 0.0000 19367.9130 0.0000 19367.9130 19367.9130 0.0000 LINE MINIMIZER BRACKET: DX 0.000241384 0.00217245 DU -0.116091 54.284 DUDX -3085.98 2121.83 47048.8 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 1519.5863 3447.7221 4571.1574 958.4067 -45.0263 -2146.0302 0.0000 11061.9926 0.0000 19367.8085 0.0000 19367.8085 19367.8085 0.0000 LINE MINIMIZER BRACKET: DX 0.000142993 9.83903e-05 DU -0.220535 0.104444 DUDX -3085.98 0.745867 2121.83 LINE MINIMIZER REDUCING GRADIENT FROM 1997.4 TO 1.9974 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 1527.6312 3445.9502 4598.8170 961.9159 -45.0766 -2143.5985 0.0000 11063.3546 0.0000 19408.9937 0.0000 19408.9937 19408.9937 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366877 DU 0 41.1851 DUDX -1997.4 -1997.4 24325.3 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 1519.5745 3447.0101 4571.2570 958.5322 -45.0316 -2145.9057 0.0000 11062.1282 0.0000 19367.5647 0.0000 19367.5647 19367.5647 0.0000 LINE MINIMIZER BRACKET: DX 0.000366877 0.00330189 DU -0.243862 41.429 DUDX -1997.4 666.951 24325.3 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 1519.5605 3447.1772 4571.1756 958.4960 -45.0303 -2145.9394 0.0000 11062.0942 0.0000 19367.5340 0.0000 19367.5340 19367.5340 0.0000 LINE MINIMIZER BRACKET: DX 0.000275002 9.18743e-05 DU -0.274515 0.030653 DUDX -1997.4 0.331239 666.951 LINE MINIMIZER REDUCING GRADIENT FROM 1871.11 TO 1.87111 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 1528.3254 3456.4028 4615.8093 958.4831 -45.0393 -2147.6398 0.0000 11063.4749 0.0000 19429.8164 0.0000 19429.8164 19429.8164 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00384492 DU 0 62.2824 DUDX -1871.11 -1871.11 34580.6 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 1519.6208 3447.5671 4571.1734 958.1686 -45.0314 -2146.2373 0.0000 11062.2317 0.0000 19367.4929 0.0000 19367.4929 19367.4929 0.0000 LINE MINIMIZER BRACKET: DX 0.000384492 0.00346043 DU -0.0410821 62.3235 DUDX -1871.11 1663.37 34580.6 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1800 1519.5700 3447.3691 4571.0549 958.3136 -45.0309 -2146.1008 0.0000 11062.1671 0.0000 19367.3430 0.0000 19367.3430 19367.3430 0.0000 LINE MINIMIZER BRACKET: DX 0.00020385 0.000180642 DU -0.191039 0.149956 DUDX -1871.11 -1.70895 1663.37 LINE MINIMIZER REDUCING GRADIENT FROM 2117.46 TO 2.11746 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 1530.3301 3447.2253 4609.2396 962.0658 -45.0435 -2146.9571 0.0000 11063.5422 0.0000 19420.4023 0.0000 19420.4023 19420.4023 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00333943 DU 0 53.0593 DUDX -2117.46 -2117.46 33892.2 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 1519.7484 3446.8065 4571.2849 958.4439 -45.0324 -2146.3206 0.0000 11062.3040 0.0000 19367.2348 0.0000 19367.2348 19367.2348 0.0000 LINE MINIMIZER BRACKET: DX 0.000333943 0.00300549 DU -0.108152 53.1675 DUDX -2117.46 1471.46 33892.2 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 1519.6513 3447.0223 4571.0947 958.3840 -45.0318 -2146.2342 0.0000 11062.2479 0.0000 19367.1342 0.0000 19367.1342 19367.1342 0.0000 LINE MINIMIZER BRACKET: DX 0.000197092 0.000136851 DU -0.208791 0.100639 DUDX -2117.46 -0.395849 1471.46 LINE MINIMIZER REDUCING GRADIENT FROM 2103.38 TO 2.10338 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 1531.1060 3451.1686 4622.4909 959.9579 -45.0292 -2147.8374 0.0000 11063.6157 0.0000 19435.4725 0.0000 19435.4725 19435.4725 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0032918 DU 0 68.3383 DUDX -2103.38 -2103.38 43824.1 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 1519.9850 3446.9521 4571.1929 958.2077 -45.0318 -2146.5208 0.0000 11062.3841 0.0000 19367.1693 0.0000 19367.1693 19367.1693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00032918 DU 0 0.0350706 DUDX -2103.38 -2103.38 2331.5 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 1519.7877 3446.9753 4571.0079 958.2912 -45.0318 -2146.3741 0.0000 11062.3127 0.0000 19366.9688 0.0000 19366.9688 19366.9688 0.0000 LINE MINIMIZER BRACKET: DX 0.000156655 0.000172525 DU -0.165364 0.200434 DUDX -2103.38 -4.09503 2331.5 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 1519.8052 3446.9717 4571.0131 958.2819 -45.0318 -2146.3891 0.0000 11062.3198 0.0000 19366.9708 0.0000 19366.9708 19366.9708 0.0000 LINE MINIMIZER BRACKET: DX 0.000156655 1.72525e-05 DU -0.165364 0.00194187 DUDX -2103.38 -4.09503 228.357 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 1519.7894 3446.9749 4571.0082 958.2902 -45.0318 -2146.3756 0.0000 11062.3134 0.0000 19366.9689 0.0000 19366.9689 19366.9689 0.0000 LINE MINIMIZER BRACKET: DX 0.000156655 1.72525e-06 DU -0.165364 3.29292e-05 DUDX -2103.38 -4.09503 19.139 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 1519.7879 3446.9753 4571.0079 958.2911 -45.0318 -2146.3742 0.0000 11062.3127 0.0000 19366.9688 0.0000 19366.9688 19366.9688 0.0000 LINE MINIMIZER BRACKET: DX 1.72525e-07 1.55272e-06 DU -3.29219e-06 3.62214e-05 DUDX -4.09503 -1.77174 19.139 LINE MINIMIZER REDUCING GRADIENT FROM 2108.48 TO 2.10848 PRESSURE: 1810 0 0 0 0 0 0 0 0 0 GPRESSURE: 1810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1810 1528.9922 3453.4214 4607.1239 956.7397 -45.0703 -2152.1522 0.0000 11063.6756 0.0000 19412.7302 0.0000 19412.7302 19412.7302 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0032169 DU 0 45.7614 DUDX -2108.48 -2108.48 30609.2 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 1519.9614 3447.0724 4571.5294 957.8833 -45.0359 -2147.0451 0.0000 11062.4485 0.0000 19366.8140 0.0000 19366.8140 19366.8140 0.0000 LINE MINIMIZER BRACKET: DX 0.00032169 0.00289521 DU -0.154804 45.9162 DUDX -2108.48 1146.81 30609.2 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 1519.8813 3447.0243 4571.2678 958.0206 -45.0344 -2146.8112 0.0000 11062.4007 0.0000 19366.7491 0.0000 19366.7491 19366.7491 0.0000 LINE MINIMIZER BRACKET: DX 0.000208388 0.000113302 DU -0.219747 0.0649433 DUDX -2108.48 -0.298253 1146.81 LINE MINIMIZER REDUCING GRADIENT FROM 1677.21 TO 1.67721 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 1531.7706 3449.9975 4588.9944 966.9220 -45.0784 -2144.7957 0.0000 11063.7371 0.0000 19411.5476 0.0000 19411.5476 19411.5476 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00393265 DU 0 44.7985 DUDX -1677.21 -1677.21 24424.3 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 1520.2492 3446.8357 4570.0763 958.6740 -45.0391 -2146.7263 0.0000 11062.5337 0.0000 19366.6035 0.0000 19366.6035 19366.6035 0.0000 LINE MINIMIZER BRACKET: DX 0.000393265 0.00353939 DU -0.145623 44.9441 DUDX -1677.21 936.865 24424.3 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 1520.0964 3446.8909 4570.4275 958.4338 -45.0374 -2146.7597 0.0000 11062.4860 0.0000 19366.5374 0.0000 19366.5374 19366.5374 0.0000 LINE MINIMIZER BRACKET: DX 0.000252335 0.000140931 DU -0.211634 0.0660111 DUDX -1677.21 -0.0658143 936.865 LINE MINIMIZER REDUCING GRADIENT FROM 1992.38 TO 1.99238 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 1526.5869 3452.2691 4612.9336 963.3903 -45.0806 -2151.1366 0.0000 11063.8075 0.0000 19422.7702 0.0000 19422.7702 19422.7702 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0032342 DU 0 56.2328 DUDX -1992.38 -1992.38 36613.9 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 1519.8679 3447.0132 4570.6617 958.6861 -45.0420 -2147.2844 0.0000 11062.6176 0.0000 19366.5200 0.0000 19366.5200 19366.5200 0.0000 LINE MINIMIZER BRACKET: DX 0.00032342 0.00291078 DU -0.017417 56.2502 DUDX -1992.38 1885.12 36613.9 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 1519.9545 3446.9422 4570.4364 958.5566 -45.0398 -2147.0318 0.0000 11062.5536 0.0000 19366.3719 0.0000 19366.3719 19366.3719 0.0000 LINE MINIMIZER BRACKET: DX 0.000166201 0.000157219 DU -0.165583 0.148166 DUDX -1992.38 -0.10656 1885.12 LINE MINIMIZER REDUCING GRADIENT FROM 1943.55 TO 1.94355 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 1525.6191 3454.2539 4603.2570 958.8245 -45.0420 -2148.4177 0.0000 11063.8427 0.0000 19412.3375 0.0000 19412.3375 19412.3375 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00323534 DU 0 45.9656 DUDX -1943.55 -1943.55 30179.7 PRESSURE: 1820 0 0 0 0 0 0 0 0 0 GPRESSURE: 1820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1820 1519.6547 3447.3413 4570.5097 958.3676 -45.0402 -2147.2492 0.0000 11062.6820 0.0000 19366.2658 0.0000 19366.2658 19366.2658 0.0000 LINE MINIMIZER BRACKET: DX 0.000323534 0.0029118 DU -0.106019 46.0716 DUDX -1943.55 1289.61 30179.7 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 1519.7511 3447.1734 4570.3949 958.4372 -45.0401 -2147.1646 0.0000 11062.6308 0.0000 19366.1827 0.0000 19366.1827 19366.1827 0.0000 LINE MINIMIZER BRACKET: DX 0.000194543 0.00012899 DU -0.189135 0.0831159 DUDX -1943.55 -0.404711 1289.61 LINE MINIMIZER REDUCING GRADIENT FROM 1863.98 TO 1.86398 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 1520.1350 3447.1362 4604.0432 959.7276 -45.0858 -2148.6080 0.0000 11063.8873 0.0000 19401.2355 0.0000 19401.2355 19401.2355 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00328452 DU 0 35.0528 DUDX -1863.98 -1863.98 22935.2 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 1519.3353 3446.9850 4570.9508 958.3764 -45.0449 -2147.3697 0.0000 11062.7559 0.0000 19365.9889 0.0000 19365.9889 19365.9889 0.0000 LINE MINIMIZER BRACKET: DX 0.000328452 0.00295607 DU -0.193824 35.2466 DUDX -1863.98 682.108 22935.2 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 1519.4369 3447.0315 4570.7392 958.3886 -45.0436 -2147.3160 0.0000 11062.7224 0.0000 19365.9588 0.0000 19365.9588 19365.9588 0.0000 LINE MINIMIZER BRACKET: DX 0.000240402 8.80507e-05 DU -0.22388 0.0300555 DUDX -1863.98 0.603175 682.108 LINE MINIMIZER REDUCING GRADIENT FROM 3712.17 TO 3.71217 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 1518.4041 3452.7117 4600.9258 958.6786 -45.0875 -2149.6785 0.0000 11063.9660 0.0000 19399.9203 0.0000 19399.9203 19399.9203 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00214872 DU 0 33.9615 DUDX -3712.17 -3712.17 35718.2 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 1519.1053 3447.5071 4570.5082 958.2657 -45.0482 -2147.6185 0.0000 11062.8462 0.0000 19365.5658 0.0000 19365.5658 19365.5658 0.0000 LINE MINIMIZER BRACKET: DX 0.000214872 0.00193385 DU -0.393075 34.3545 DUDX -3712.17 64.1016 35718.2 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 1519.1362 3447.4585 4570.5001 958.2765 -45.0477 -2147.5889 0.0000 11062.8338 0.0000 19365.5685 0.0000 19365.5685 19365.5685 0.0000 LINE MINIMIZER BRACKET: DX 2.14872e-05 0.00193385 DU -0.00270858 34.3545 DUDX -316.361 64.1016 35718.2 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 1519.1105 3447.4989 4570.5063 958.2675 -45.0481 -2147.6135 0.0000 11062.8441 0.0000 19365.5657 0.0000 19365.5657 19365.5657 0.0000 LINE MINIMIZER BRACKET: DX 1.78656e-05 3.62165e-06 DU -0.00281855 0.000109971 DUDX -316.361 -0.06879 64.1016 LINE MINIMIZER REDUCING GRADIENT FROM 5824.14 TO 5.82414 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 1519.8322 3447.1677 4575.3890 961.2342 -45.1045 -2148.0902 0.0000 11064.0755 0.0000 19374.5038 0.0000 19374.5038 19374.5038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141394 DU 0 8.93811 DUDX -5824.14 -5824.14 18479.7 PRESSURE: 1830 0 0 0 0 0 0 0 0 0 GPRESSURE: 1830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1830 1518.8727 3447.1971 4569.4037 958.8138 -45.0621 -2147.7869 0.0000 11063.1383 0.0000 19364.5765 0.0000 19364.5765 19364.5765 0.0000 LINE MINIMIZER BRACKET: DX 0.000339013 0.00107493 DU -0.989115 9.92723 DUDX -5824.14 -8.43132 18479.7 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 1518.8511 3447.1307 4569.3534 959.0085 -45.0665 -2147.8341 0.0000 11063.2317 0.0000 19364.6749 0.0000 19364.6749 19364.6749 0.0000 LINE MINIMIZER BRACKET: DX 0.000339013 0.000107493 DU -0.989115 0.098333 DUDX -5824.14 -8.43132 1838.65 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 1518.8694 3447.1898 4569.3922 958.8328 -45.0626 -2147.7918 0.0000 11063.1476 0.0000 19364.5774 0.0000 19364.5774 19364.5774 0.0000 LINE MINIMIZER BRACKET: DX 0.000339013 1.07493e-05 DU -0.989115 0.00087861 DUDX -5824.14 -8.43132 176.223 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 1518.8723 3447.1964 4569.4025 958.8157 -45.0622 -2147.7874 0.0000 11063.1393 0.0000 19364.5765 0.0000 19364.5765 19364.5765 0.0000 LINE MINIMIZER BRACKET: DX 1.07493e-06 9.67438e-06 DU -9.01574e-06 0.000887625 DUDX -8.43132 10.0336 176.223 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 1518.8724 3447.1966 4569.4028 958.8151 -45.0622 -2147.7872 0.0000 11063.1390 0.0000 19364.5765 0.0000 19364.5765 19364.5765 0.0000 LINE MINIMIZER BRACKET: DX 2.9275e-07 9.67438e-06 DU -1.14626e-05 0.000887625 DUDX 5.00479 10.0336 176.223 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 1518.8723 3447.1964 4569.4025 958.8157 -45.0622 -2147.7874 0.0000 11063.1393 0.0000 19364.5765 0.0000 19364.5765 19364.5765 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 11968.7 TO 11.9687 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 1521.1001 3447.7023 4595.3204 960.4130 -45.0929 -2147.8213 0.0000 11064.3665 0.0000 19395.9881 0.0000 19395.9881 19395.9881 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000934571 DU 0 31.4116 DUDX -11968.7 -11968.7 78093.2 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 1518.9424 3447.2006 4568.4621 958.8471 -45.0665 -2147.8551 0.0000 11063.2997 0.0000 19363.8302 0.0000 19363.8302 19363.8302 0.0000 LINE MINIMIZER BRACKET: DX 0.000122705 0.000811866 DU -0.746301 32.1579 DUDX -11968.7 -146.019 78093.2 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 1519.0254 3447.2137 4568.5576 958.8976 -45.0693 -2147.8897 0.0000 11063.4060 0.0000 19364.1413 0.0000 19364.1413 19364.1413 0.0000 LINE MINIMIZER BRACKET: DX 0.000122705 8.11866e-05 DU -0.746301 0.311103 DUDX -11968.7 -146.019 7828.98 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 1518.9494 3447.2015 4568.4457 958.8511 -45.0668 -2147.8590 0.0000 11063.3104 0.0000 19363.8323 0.0000 19363.8323 19363.8323 0.0000 LINE MINIMIZER BRACKET: DX 0.000122705 8.11866e-06 DU -0.746301 0.00202561 DUDX -11968.7 -146.019 646.372 PRESSURE: 1840 0 0 0 0 0 0 0 0 0 GPRESSURE: 1840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1840 1518.9437 3447.2007 4568.4586 958.8478 -45.0666 -2147.8559 0.0000 11063.3017 0.0000 19363.8301 0.0000 19363.8301 19363.8301 0.0000 LINE MINIMIZER BRACKET: DX 1.49864e-06 6.62002e-06 DU -0.000124372 0.00214998 DUDX -146.019 0.160249 646.372 LINE MINIMIZER REDUCING GRADIENT FROM 7746.79 TO 7.74679 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 1519.9576 3443.2397 4600.5187 958.4949 -45.1125 -2151.6213 0.0000 11064.5230 0.0000 19390.0000 0.0000 19390.0000 19390.0000 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142741 DU 0 26.1699 DUDX -7746.79 -7746.79 42983.2 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 1518.7503 3446.4369 4569.3986 958.5399 -45.0737 -2148.4885 0.0000 11063.4823 0.0000 19363.0460 0.0000 19363.0460 19363.0460 0.0000 LINE MINIMIZER BRACKET: DX 0.000211995 0.00121542 DU -0.784126 26.954 DUDX -7746.79 320.479 42983.2 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 1518.7643 3446.5106 4569.2412 958.5666 -45.0730 -2148.4264 0.0000 11063.4643 0.0000 19363.0477 0.0000 19363.0477 19363.0477 0.0000 LINE MINIMIZER BRACKET: DX 2.11995e-05 0.00121542 DU -0.00168034 26.954 DUDX -478.458 320.479 42983.2 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 1518.7558 3446.4664 4569.3339 958.5505 -45.0734 -2148.4636 0.0000 11063.4751 0.0000 19363.0446 0.0000 19363.0446 19363.0446 0.0000 LINE MINIMIZER BRACKET: DX 1.27015e-05 8.49796e-06 DU -0.00303865 0.00135831 DUDX -478.458 0.431227 320.479 LINE MINIMIZER REDUCING GRADIENT FROM 7609.21 TO 7.60921 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 1523.4551 3445.8993 4597.7164 958.4503 -45.0891 -2148.0567 0.0000 11064.6820 0.0000 19397.0573 0.0000 19397.0573 19397.0573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143641 DU 0 34.0127 DUDX -7609.21 -7609.21 53381.7 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 1518.9345 3446.2736 4568.7836 958.3548 -45.0756 -2148.4954 0.0000 11063.6212 0.0000 19362.3968 0.0000 19362.3968 19362.3968 0.0000 LINE MINIMIZER BRACKET: DX 0.000174666 0.00126175 DU -0.647856 34.6606 DUDX -7609.21 188.483 53381.7 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 1518.9118 3446.2913 4568.7871 958.3720 -45.0754 -2148.4932 0.0000 11063.6066 0.0000 19362.4003 0.0000 19362.4003 19362.4003 0.0000 LINE MINIMIZER BRACKET: DX 1.74666e-05 0.00126175 DU -0.0034887 34.6606 DUDX -590.536 188.483 53381.7 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 1518.9289 3446.2778 4568.7834 958.3589 -45.0755 -2148.4949 0.0000 11063.6177 0.0000 19362.3963 0.0000 19362.3963 19362.3963 0.0000 LINE MINIMIZER BRACKET: DX 1.32265e-05 4.2401e-06 DU -0.00391482 0.000426119 DUDX -590.536 -0.606311 188.483 LINE MINIMIZER REDUCING GRADIENT FROM 6562.49 TO 6.56249 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 1522.6684 3443.4343 4596.8106 961.8610 -45.1306 -2152.0800 0.0000 11064.8145 0.0000 19392.3782 0.0000 19392.3782 19392.3782 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016466 DU 0 29.9818 DUDX -6562.49 -6562.49 41437.7 PRESSURE: 1850 0 0 0 0 0 0 0 0 0 GPRESSURE: 1850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1850 1519.0047 3445.7265 4568.7472 958.5805 -45.0831 -2149.0326 0.0000 11063.7755 0.0000 19361.7186 0.0000 19361.7186 19361.7186 0.0000 LINE MINIMIZER BRACKET: DX 0.000218115 0.00142848 DU -0.677782 30.6596 DUDX -6562.49 322.032 41437.7 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 1518.9913 3445.7793 4568.6958 958.5549 -45.0824 -2148.9797 0.0000 11063.7598 0.0000 19361.7190 0.0000 19361.7190 19361.7190 0.0000 LINE MINIMIZER BRACKET: DX 2.18115e-05 0.00142848 DU -0.000415187 30.6596 DUDX -359.528 322.032 41437.7 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 1518.9982 3445.7514 4568.7214 958.5683 -45.0828 -2149.0077 0.0000 11063.7681 0.0000 19361.7169 0.0000 19361.7169 19361.7169 0.0000 LINE MINIMIZER BRACKET: DX 1.15144e-05 1.02971e-05 DU -0.00207449 0.0016593 DUDX -359.528 0.464312 322.032 LINE MINIMIZER REDUCING GRADIENT FROM 7218.49 TO 7.21849 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 1524.8935 3444.6473 4591.7671 961.5802 -45.1188 -2149.3305 0.0000 11064.9591 0.0000 19393.3978 0.0000 19393.3978 19393.3978 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00148393 DU 0 31.6809 DUDX -7218.49 -7218.49 48796.5 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 1519.3329 3445.4717 4567.7471 958.7700 -45.0876 -2149.1072 0.0000 11063.9179 0.0000 19361.0447 0.0000 19361.0447 19361.0447 0.0000 LINE MINIMIZER BRACKET: DX 0.000187478 0.00129645 DU -0.672203 32.3531 DUDX -7218.49 59.7233 48796.5 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 1519.2941 3445.4978 4567.7933 958.7475 -45.0872 -2149.0980 0.0000 11063.9029 0.0000 19361.0504 0.0000 19361.0504 19361.0504 0.0000 LINE MINIMIZER BRACKET: DX 1.87478e-05 0.00129645 DU -0.00573281 32.3531 DUDX -671.291 59.7233 48796.5 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 1519.3289 3445.4743 4567.7512 958.7677 -45.0876 -2149.1063 0.0000 11063.9164 0.0000 19361.0446 0.0000 19361.0446 19361.0446 0.0000 LINE MINIMIZER BRACKET: DX 1.6873e-05 1.87478e-06 DU -0.00579339 6.05821e-05 DUDX -671.291 -13.4065 59.7233 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 1519.3295 3445.4739 4567.7506 958.7680 -45.0876 -2149.1064 0.0000 11063.9167 0.0000 19361.0447 0.0000 19361.0447 19361.0447 0.0000 LINE MINIMIZER BRACKET: DX 1.6873e-05 2.74868e-07 DU -0.00579339 8.97342e-06 DUDX -671.291 -13.4065 -2.68516 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 1519.3289 3445.4743 4567.7512 958.7677 -45.0876 -2149.1063 0.0000 11063.9164 0.0000 19361.0446 0.0000 19361.0446 19361.0446 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7325.94 TO 7.32594 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 1522.2140 3440.6323 4599.2575 961.6806 -45.1443 -2149.4814 0.0000 11065.1144 0.0000 19394.2730 0.0000 19394.2730 19394.2730 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014547 DU 0 33.2284 DUDX -7325.94 -7325.94 51456.7 PRESSURE: 1860 0 0 0 0 0 0 0 0 0 GPRESSURE: 1860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1860 1519.3741 3444.7400 4567.6980 958.8763 -45.0948 -2149.2321 0.0000 11064.0613 0.0000 19360.4228 0.0000 19360.4228 19360.4228 0.0000 LINE MINIMIZER BRACKET: DX 0.000176628 0.00127807 DU -0.621811 33.8502 DUDX -7325.94 269.163 51456.7 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 1519.3659 3444.8117 4567.6527 958.8623 -45.0941 -2149.2206 0.0000 11064.0468 0.0000 19360.4247 0.0000 19360.4247 19360.4247 0.0000 LINE MINIMIZER BRACKET: DX 1.76628e-05 0.00127807 DU -0.00191367 33.8502 DUDX -486.001 269.163 51456.7 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 1519.3711 3444.7655 4567.6806 958.8712 -45.0945 -2149.2280 0.0000 11064.0561 0.0000 19360.4220 0.0000 19360.4220 19360.4220 0.0000 LINE MINIMIZER BRACKET: DX 1.1366e-05 6.29677e-06 DU -0.00275772 0.00084405 DUDX -486.001 0.0630608 269.163 LINE MINIMIZER REDUCING GRADIENT FROM 6207.83 TO 6.20783 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 1521.0698 3446.5362 4589.6796 957.1299 -45.1246 -2149.3156 0.0000 11065.2671 0.0000 19385.2424 0.0000 19385.2424 19385.2424 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170052 DU 0 24.8204 DUDX -6207.83 -6207.83 35529.6 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 1519.2595 3444.8683 4567.2388 958.4283 -45.0993 -2149.3133 0.0000 11064.2360 0.0000 19359.6183 0.0000 19359.6183 19359.6183 0.0000 LINE MINIMIZER BRACKET: DX 0.00025372 0.0014468 DU -0.803646 25.624 DUDX -6207.83 -108.954 35529.6 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 1519.2530 3444.9524 4567.5614 958.2042 -45.1020 -2149.3506 0.0000 11064.3388 0.0000 19359.8572 0.0000 19359.8572 19359.8572 0.0000 LINE MINIMIZER BRACKET: DX 0.00025372 0.00014468 DU -0.803646 0.238836 DUDX -6207.83 -108.954 3416.02 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 1519.2570 3444.8759 4567.2521 958.4050 -45.0996 -2149.3174 0.0000 11064.2463 0.0000 19359.6193 0.0000 19359.6193 19359.6193 0.0000 LINE MINIMIZER BRACKET: DX 0.00025372 1.4468e-05 DU -0.803646 0.000960233 DUDX -6207.83 -108.954 242.048 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 1519.2587 3444.8707 4567.2425 958.4210 -45.0994 -2149.3146 0.0000 11064.2392 0.0000 19359.6181 0.0000 19359.6181 19359.6181 0.0000 LINE MINIMIZER BRACKET: DX 4.49555e-06 9.97248e-06 DU -0.000260619 0.00122085 DUDX -108.954 0.0743131 242.048 LINE MINIMIZER REDUCING GRADIENT FROM 9093.18 TO 9.09318 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 1521.7626 3439.3005 4590.7189 959.9474 -45.1479 -2148.5372 0.0000 11065.4548 0.0000 19383.4991 0.0000 19383.4991 19383.4991 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115481 DU 0 23.881 DUDX -9093.18 -9093.18 49098.2 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 1519.2897 3443.8369 4567.2294 958.4273 -45.1072 -2149.2577 0.0000 11064.4241 0.0000 19358.8425 0.0000 19358.8425 19358.8425 0.0000 LINE MINIMIZER BRACKET: DX 0.00017635 0.000978458 DU -0.775574 24.6566 DUDX -9093.18 275.934 49098.2 PRESSURE: 1870 0 0 0 0 0 0 0 0 0 GPRESSURE: 1870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1870 1519.2810 3443.9373 4567.1698 958.4229 -45.1064 -2149.2643 0.0000 11064.4056 0.0000 19358.8459 0.0000 19358.8459 19358.8459 0.0000 LINE MINIMIZER BRACKET: DX 1.7635e-05 0.000978458 DU -0.00335959 24.6566 DUDX -655.084 275.934 49098.2 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 1519.2870 3443.8665 4567.2104 958.4259 -45.1070 -2149.2597 0.0000 11064.4187 0.0000 19358.8418 0.0000 19358.8418 19358.8418 0.0000 LINE MINIMIZER BRACKET: DX 1.24188e-05 5.21621e-06 DU -0.00406143 0.000701836 DUDX -655.084 0.696875 275.934 LINE MINIMIZER REDUCING GRADIENT FROM 8415.04 TO 8.41504 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 1523.9760 3439.8579 4582.9363 959.0460 -45.1432 -2148.6144 0.0000 11065.6389 0.0000 19377.6974 0.0000 19377.6974 19377.6974 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124015 DU 0 18.8556 DUDX -8415.04 -8415.04 38299.6 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 1519.7967 3442.9850 4566.4751 958.3566 -45.1138 -2149.2207 0.0000 11064.6352 0.0000 19357.9141 0.0000 19357.9141 19357.9141 0.0000 LINE MINIMIZER BRACKET: DX 0.000220918 0.00101923 DU -0.927743 19.7833 DUDX -8415.04 28.1722 38299.6 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 1519.7394 3443.0699 4566.4792 958.3600 -45.1131 -2149.2260 0.0000 11064.6135 0.0000 19357.9228 0.0000 19357.9228 19357.9228 0.0000 LINE MINIMIZER BRACKET: DX 2.20918e-05 0.00101923 DU -0.00876252 19.7833 DUDX -819.151 28.1722 38299.6 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 1519.7909 3442.9935 4566.4749 958.3569 -45.1137 -2149.2212 0.0000 11064.6330 0.0000 19357.9141 0.0000 19357.9141 19357.9141 0.0000 LINE MINIMIZER BRACKET: DX 2.20918e-06 0.00101923 DU -4.316e-05 19.7833 DUDX -56.5855 28.1722 38299.6 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 1519.7949 3442.9875 4566.4750 958.3567 -45.1138 -2149.2208 0.0000 11064.6345 0.0000 19357.9141 0.0000 19357.9141 19357.9141 0.0000 LINE MINIMIZER BRACKET: DX 6.52262e-07 0.00101923 DU -1.35822e-05 19.7833 DUDX 3.1468 28.1722 38299.6 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 1519.7967 3442.9850 4566.4751 958.3566 -45.1138 -2149.2207 0.0000 11064.6352 0.0000 19357.9141 0.0000 19357.9141 19357.9141 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 10190.2 TO 10.1902 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 1522.8973 3438.2944 4587.6836 960.7703 -45.1790 -2151.9433 0.0000 11065.8621 0.0000 19378.3855 0.0000 19378.3855 19378.3855 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101502 DU 0 20.4715 DUDX -10190.2 -10190.2 48812.1 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 1520.0042 3441.9888 4566.5834 958.5442 -45.1251 -2149.7495 0.0000 11064.8403 0.0000 19357.0863 0.0000 19357.0863 19357.0863 0.0000 LINE MINIMIZER BRACKET: DX 0.000170351 0.00084467 DU -0.827744 21.2992 DUDX -10190.2 426.026 48812.1 PRESSURE: 1880 0 0 0 0 0 0 0 0 0 GPRESSURE: 1880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1880 1519.9778 3442.0847 4566.5062 958.5214 -45.1240 -2149.6979 0.0000 11064.8198 0.0000 19357.0880 0.0000 19357.0880 19357.0880 0.0000 LINE MINIMIZER BRACKET: DX 1.70351e-05 0.00084467 DU -0.00167759 21.2992 DUDX -623.112 426.026 48812.1 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 1519.9933 3442.0276 4566.5503 958.5348 -45.1247 -2149.7285 0.0000 11064.8320 0.0000 19357.0848 0.0000 19357.0848 19357.0848 0.0000 LINE MINIMIZER BRACKET: DX 1.01168e-05 6.91835e-06 DU -0.003153 0.00147541 DUDX -623.112 0.286863 426.026 LINE MINIMIZER REDUCING GRADIENT FROM 7854.95 TO 7.85495 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 1523.0128 3442.4644 4581.2316 959.9837 -45.1599 -2148.6945 0.0000 11066.0657 0.0000 19378.9039 0.0000 19378.9039 19378.9039 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131067 DU 0 21.819 DUDX -7854.95 -7854.95 40425.8 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 1520.1456 3441.9219 4565.3534 958.5931 -45.1307 -2149.6422 0.0000 11065.0289 0.0000 19356.2701 0.0000 19356.2701 19356.2701 0.0000 LINE MINIMIZER BRACKET: DX 0.000210087 0.00110058 DU -0.81477 22.6338 DUDX -7854.95 97.4694 40425.8 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 1520.1247 3441.9295 4565.4110 958.5842 -45.1301 -2149.6522 0.0000 11065.0092 0.0000 19356.2764 0.0000 19356.2764 19356.2764 0.0000 LINE MINIMIZER BRACKET: DX 2.10087e-05 0.00110058 DU -0.00632277 22.6338 DUDX -697.381 97.4694 40425.8 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 1520.1430 3441.9228 4565.3597 958.5920 -45.1306 -2149.6434 0.0000 11065.0265 0.0000 19356.2699 0.0000 19356.2699 19356.2699 0.0000 LINE MINIMIZER BRACKET: DX 1.8439e-05 2.56973e-06 DU -0.0064565 0.000133731 DUDX -697.381 0.253303 97.4694 LINE MINIMIZER REDUCING GRADIENT FROM 7666.41 TO 7.66641 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 1519.8862 3442.3940 4594.2007 959.3490 -45.1841 -2152.5466 0.0000 11066.2769 0.0000 19384.3762 0.0000 19384.3762 19384.3762 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133123 DU 0 28.1063 DUDX -7666.41 -7666.41 48349 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 1519.7487 3441.8053 4565.6366 958.4626 -45.1380 -2150.0885 0.0000 11065.1924 0.0000 19355.6191 0.0000 19355.6191 19355.6191 0.0000 LINE MINIMIZER BRACKET: DX 0.00017731 0.00115392 DU -0.650843 28.7571 DUDX -7666.41 302.941 48349 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 1519.7832 3441.8146 4565.5569 958.4723 -45.1373 -2150.0448 0.0000 11065.1758 0.0000 19355.6207 0.0000 19355.6207 19355.6207 0.0000 LINE MINIMIZER BRACKET: DX 1.7731e-05 0.00115392 DU -0.00163645 28.7571 DUDX -488.014 302.941 48349 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 1519.7618 3441.8088 4565.6047 958.4663 -45.1377 -2150.0717 0.0000 11065.1861 0.0000 19355.6181 0.0000 19355.6181 19355.6181 0.0000 LINE MINIMIZER BRACKET: DX 1.09358e-05 6.7953e-06 DU -0.00266749 0.00103104 DUDX -488.014 -0.0246119 302.941 LINE MINIMIZER REDUCING GRADIENT FROM 6387.8 TO 6.3878 PRESSURE: 1890 0 0 0 0 0 0 0 0 0 GPRESSURE: 1890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1890 1522.2566 3442.7300 4596.2769 958.3147 -45.1767 -2148.7239 0.0000 11066.4403 0.0000 19392.1179 0.0000 19392.1179 19392.1179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158055 DU 0 36.4998 DUDX -6387.8 -6387.8 52133 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 1519.6499 3441.7748 4565.1795 958.2840 -45.1422 -2150.0048 0.0000 11065.3214 0.0000 19355.0626 0.0000 19355.0626 19355.0626 0.0000 LINE MINIMIZER BRACKET: DX 0.000171233 0.00140931 DU -0.555442 37.0553 DUDX -6387.8 -81.4414 52133 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 1519.6275 3441.7714 4565.5071 958.1641 -45.1458 -2149.9355 0.0000 11065.4329 0.0000 19355.4217 0.0000 19355.4217 19355.4217 0.0000 LINE MINIMIZER BRACKET: DX 0.000171233 0.000140931 DU -0.555442 0.359052 DUDX -6387.8 -81.4414 5188.06 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 1519.6448 3441.7734 4565.1846 958.2708 -45.1426 -2149.9985 0.0000 11065.3326 0.0000 19355.0652 0.0000 19355.0652 19355.0652 0.0000 LINE MINIMIZER BRACKET: DX 0.000171233 1.40931e-05 DU -0.555442 0.00255274 DUDX -6387.8 -81.4414 442.42 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 1519.6491 3441.7746 4565.1799 958.2820 -45.1423 -2150.0039 0.0000 11065.3231 0.0000 19355.0625 0.0000 19355.0625 19355.0625 0.0000 LINE MINIMIZER BRACKET: DX 2.1856e-06 1.19075e-05 DU -7.59623e-05 0.0026287 DUDX -81.4414 -0.246161 442.42 LINE MINIMIZER REDUCING GRADIENT FROM 4983.03 TO 4.98303 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 1522.3341 3438.2654 4605.9453 961.8488 -45.2220 -2148.1525 0.0000 11066.5812 0.0000 19401.6003 0.0000 19401.6003 19401.6003 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019978 DU 0 46.5378 DUDX -4983.03 -4983.03 50622.6 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 1519.5800 3441.2877 4565.0080 958.3682 -45.1505 -2149.8990 0.0000 11065.4484 0.0000 19354.6427 0.0000 19354.6427 19354.6427 0.0000 LINE MINIMIZER BRACKET: DX 0.00019978 0.00179802 DU -0.419814 46.9576 DUDX -4983.03 778.018 50622.6 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 1519.5849 3441.3517 4564.9746 958.3531 -45.1494 -2149.9142 0.0000 11065.4315 0.0000 19354.6322 0.0000 19354.6322 19354.6322 0.0000 LINE MINIMIZER BRACKET: DX 0.000172789 2.69903e-05 DU -0.430327 0.0105129 DUDX -4983.03 0.529379 778.018 LINE MINIMIZER REDUCING GRADIENT FROM 4483.61 TO 4.48361 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 1522.6894 3447.1987 4603.5145 956.8072 -45.2056 -2151.1624 0.0000 11066.7048 0.0000 19400.5466 0.0000 19400.5466 19400.5466 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218525 DU 0 45.9144 DUDX -4483.61 -4483.61 47013.8 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 1519.5836 3441.8157 4564.5028 957.9893 -45.1552 -2150.1080 0.0000 11065.5583 0.0000 19354.1866 0.0000 19354.1866 19354.1866 0.0000 LINE MINIMIZER BRACKET: DX 0.000218525 0.00196672 DU -0.445658 46.3601 DUDX -4483.61 423.469 47013.8 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1900 1519.5806 3441.7681 4564.5087 958.0237 -45.1546 -2150.0893 0.0000 11065.5456 0.0000 19354.1827 0.0000 19354.1827 19354.1827 0.0000 LINE MINIMIZER BRACKET: DX 0.000196672 2.18525e-05 DU -0.449492 0.00383396 DUDX -4483.61 -72.2147 423.469 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 1519.5810 3441.7750 4564.5073 958.0186 -45.1547 -2150.0921 0.0000 11065.5475 0.0000 19354.1826 0.0000 19354.1826 19354.1826 0.0000 LINE MINIMIZER BRACKET: DX 3.18593e-06 1.86665e-05 DU -0.000121023 0.00395498 DUDX -72.2147 -0.0157803 423.469 LINE MINIMIZER REDUCING GRADIENT FROM 4670.73 TO 4.67073 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 1523.8655 3439.3359 4591.3158 961.4671 -45.2219 -2152.9947 0.0000 11066.8328 0.0000 19384.6005 0.0000 19384.6005 19384.6005 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206618 DU 0 30.4179 DUDX -4670.73 -4670.73 33738.4 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 1519.7295 3441.2601 4564.3699 958.2114 -45.1631 -2150.5020 0.0000 11065.7017 0.0000 19353.6075 0.0000 19353.6075 19353.6075 0.0000 LINE MINIMIZER BRACKET: DX 0.00024882 0.00181736 DU -0.575098 30.993 DUDX -4670.73 46.9408 33738.4 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 1519.7101 3441.3089 4564.3415 958.1894 -45.1622 -2150.4617 0.0000 11065.6862 0.0000 19353.6122 0.0000 19353.6122 19353.6122 0.0000 LINE MINIMIZER BRACKET: DX 2.4882e-05 0.00181736 DU -0.00467822 30.993 DUDX -424.512 46.9408 33738.4 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 1519.7275 3441.2650 4564.3666 958.2091 -45.1630 -2150.4979 0.0000 11065.7001 0.0000 19353.6074 0.0000 19353.6074 19353.6074 0.0000 LINE MINIMIZER BRACKET: DX 2.23938e-05 2.4882e-06 DU -0.00477911 0.000100884 DUDX -424.512 -0.200156 46.9408 LINE MINIMIZER REDUCING GRADIENT FROM 6983.54 TO 6.98354 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 1525.1642 3442.3923 4589.8471 958.7876 -45.2010 -2152.5858 0.0000 11066.9932 0.0000 19385.3975 0.0000 19385.3975 19385.3975 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136776 DU 0 31.7901 DUDX -6983.54 -6983.54 53323.1 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 1520.0236 3441.2468 4563.7853 958.1133 -45.1676 -2150.8099 0.0000 11065.8489 0.0000 19353.0405 0.0000 19353.0405 19353.0405 0.0000 LINE MINIMIZER BRACKET: DX 0.000158007 0.00120976 DU -0.56695 32.3571 DUDX -6983.54 -164.893 53323.1 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 1520.3088 3441.2595 4563.9499 958.0682 -45.1711 -2151.0363 0.0000 11065.9629 0.0000 19353.3419 0.0000 19353.3419 19353.3419 0.0000 LINE MINIMIZER BRACKET: DX 0.000158007 0.000120976 DU -0.56695 0.301468 DUDX -6983.54 -164.893 5163.97 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 1520.0498 3441.2471 4563.7778 958.1077 -45.1680 -2150.8330 0.0000 11065.8603 0.0000 19353.0417 0.0000 19353.0417 19353.0417 0.0000 LINE MINIMIZER BRACKET: DX 0.000158007 1.20976e-05 DU -0.56695 0.001195 DUDX -6983.54 -164.893 363.919 PRESSURE: 1910 0 0 0 0 0 0 0 0 0 GPRESSURE: 1910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1910 1520.0317 3441.2469 4563.7824 958.1115 -45.1677 -2150.8171 0.0000 11065.8525 0.0000 19353.0402 0.0000 19353.0402 19353.0402 0.0000 LINE MINIMIZER BRACKET: DX 3.78271e-06 8.31485e-06 DU -0.000300173 0.00149518 DUDX -164.893 0.358162 363.919 LINE MINIMIZER REDUCING GRADIENT FROM 5643.48 TO 5.64348 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 1522.2531 3442.7538 4591.2963 959.2120 -45.2349 -2155.0436 0.0000 11067.1461 0.0000 19382.3828 0.0000 19382.3828 19382.3828 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167082 DU 0 29.3426 DUDX -5643.48 -5643.48 40174.3 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 1519.9905 3441.2152 4563.8138 958.0217 -45.1762 -2151.3969 0.0000 11066.0092 0.0000 19352.4774 0.0000 19352.4774 19352.4774 0.0000 LINE MINIMIZER BRACKET: DX 0.000203169 0.00146765 DU -0.562756 29.9054 DUDX -5643.48 98.4034 40174.3 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 1519.9908 3441.2157 4563.7684 958.0279 -45.1753 -2151.3397 0.0000 11065.9935 0.0000 19352.4812 0.0000 19352.4812 19352.4812 0.0000 LINE MINIMIZER BRACKET: DX 2.03169e-05 0.00146765 DU -0.00382553 29.9054 DUDX -474.282 98.4034 40174.3 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 1519.9905 3441.2153 4563.8053 958.0227 -45.1760 -2151.3871 0.0000 11066.0065 0.0000 19352.4772 0.0000 19352.4772 19352.4772 0.0000 LINE MINIMIZER BRACKET: DX 1.68302e-05 3.48671e-06 DU -0.00399721 0.000171678 DUDX -474.282 0.146581 98.4034 LINE MINIMIZER REDUCING GRADIENT FROM 5065.59 TO 5.06559 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 1523.7676 3443.3500 4598.1061 959.9461 -45.2253 -2149.1557 0.0000 11067.2796 0.0000 19398.0685 0.0000 19398.0685 19398.0685 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183544 DU 0 45.5913 DUDX -5065.59 -5065.59 53849.6 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 1520.0693 3441.3119 4562.9760 958.0181 -45.1812 -2151.2317 0.0000 11066.1333 0.0000 19352.0957 0.0000 19352.0957 19352.0957 0.0000 LINE MINIMIZER BRACKET: DX 0.000183544 0.00165189 DU -0.381527 45.9728 DUDX -5065.59 920.105 53849.6 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 1520.0529 3441.2954 4563.0416 958.0160 -45.1804 -2151.2565 0.0000 11066.1139 0.0000 19352.0828 0.0000 19352.0828 19352.0828 0.0000 LINE MINIMIZER BRACKET: DX 0.000155386 2.81581e-05 DU -0.394436 0.0129083 DUDX -5065.59 -2.71951 920.105 LINE MINIMIZER REDUCING GRADIENT FROM 3971.24 TO 3.97124 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 1519.9737 3443.7485 4596.0292 959.7594 -45.2579 -2153.8028 0.0000 11067.3756 0.0000 19387.8258 0.0000 19387.8258 19387.8258 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00230203 DU 0 35.743 DUDX -3971.24 -3971.24 34166.5 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 1519.7019 3441.3762 4563.0993 957.9879 -45.1885 -2151.5864 0.0000 11066.2419 0.0000 19351.6322 0.0000 19351.6322 19351.6322 0.0000 LINE MINIMIZER BRACKET: DX 0.000234433 0.0020676 DU -0.450622 36.1936 DUDX -3971.24 121.739 34166.5 PRESSURE: 1920 0 0 0 0 0 0 0 0 0 GPRESSURE: 1920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1920 1519.7335 3441.3664 4563.0585 957.9886 -45.1877 -2151.5541 0.0000 11066.2291 0.0000 19351.6341 0.0000 19351.6341 19351.6341 0.0000 LINE MINIMIZER BRACKET: DX 2.34433e-05 0.0020676 DU -0.00193725 36.1936 DUDX -286.113 121.739 34166.5 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 1519.7112 3441.3732 4563.0864 957.9880 -45.1883 -2151.5768 0.0000 11066.2381 0.0000 19351.6318 0.0000 19351.6318 19351.6318 0.0000 LINE MINIMIZER BRACKET: DX 1.64611e-05 6.9822e-06 DU -0.0023412 0.000403953 DUDX -286.113 0.302944 121.739 LINE MINIMIZER REDUCING GRADIENT FROM 5118.59 TO 5.11859 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 1521.9752 3446.6819 4597.5132 957.2959 -45.2317 -2152.1620 0.0000 11067.4921 0.0000 19393.5646 0.0000 19393.5646 19393.5646 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176226 DU 0 41.9328 DUDX -5118.59 -5118.59 52227.3 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 1519.5625 3441.7741 4562.6862 957.7374 -45.1929 -2151.7004 0.0000 11066.3630 0.0000 19351.2300 0.0000 19351.2300 19351.2300 0.0000 LINE MINIMIZER BRACKET: DX 0.000176226 0.00158604 DU -0.40175 42.3345 DUDX -5118.59 577.978 52227.3 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 1519.5738 3441.7322 4562.6885 957.7609 -45.1924 -2151.6885 0.0000 11066.3503 0.0000 19351.2249 0.0000 19351.2249 19351.2249 0.0000 LINE MINIMIZER BRACKET: DX 0.000158405 1.78211e-05 DU -0.4069 0.00515025 DUDX -5118.59 -3.15277 577.978 LINE MINIMIZER REDUCING GRADIENT FROM 4150.08 TO 4.15008 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 1522.2359 3439.2501 4593.9033 962.1768 -45.2579 -2153.0391 0.0000 11067.5917 0.0000 19386.8608 0.0000 19386.8608 19386.8608 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00214287 DU 0 35.636 DUDX -4150.08 -4150.08 36749.8 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 1519.5294 3441.3413 4562.5206 958.0063 -45.1992 -2151.8820 0.0000 11066.4741 0.0000 19350.7905 0.0000 19350.7905 19350.7905 0.0000 LINE MINIMIZER BRACKET: DX 0.000214287 0.00192858 DU -0.434368 36.0703 DUDX -4150.08 92.4816 36749.8 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 1519.5308 3441.3790 4562.5036 957.9798 -45.1985 -2151.8633 0.0000 11066.4617 0.0000 19350.7930 0.0000 19350.7930 19350.7930 0.0000 LINE MINIMIZER BRACKET: DX 2.14287e-05 0.00192858 DU -0.00254871 36.0703 DUDX -330.873 92.4816 36749.8 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 1519.5297 3441.3496 4562.5162 958.0005 -45.1991 -2151.8779 0.0000 11066.4713 0.0000 19350.7903 0.0000 19350.7903 19350.7903 0.0000 LINE MINIMIZER BRACKET: DX 1.67419e-05 4.68678e-06 DU -0.00276469 0.000215976 DUDX -330.873 -0.0937749 92.4816 LINE MINIMIZER REDUCING GRADIENT FROM 4634.36 TO 4.63436 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 1523.5207 3444.7572 4593.8522 957.9186 -45.2427 -2156.3459 0.0000 11067.7004 0.0000 19386.1606 0.0000 19386.1606 19386.1606 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00189361 DU 0 35.3704 DUDX -4634.36 -4634.36 41951.7 PRESSURE: 1930 0 0 0 0 0 0 0 0 0 GPRESSURE: 1930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1930 1519.6243 3441.5686 4562.3230 957.8192 -45.2036 -2152.3805 0.0000 11066.5938 0.0000 19350.3447 0.0000 19350.3447 19350.3447 0.0000 LINE MINIMIZER BRACKET: DX 0.000189361 0.00170425 DU -0.445569 35.8159 DUDX -4634.36 -59.5459 41951.7 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 1519.7673 3441.7890 4562.7706 957.6886 -45.2077 -2152.8222 0.0000 11066.7041 0.0000 19350.6897 0.0000 19350.6897 19350.6897 0.0000 LINE MINIMIZER BRACKET: DX 0.000189361 0.000170425 DU -0.445569 0.344969 DUDX -4634.36 -59.5459 4116.83 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 1519.6361 3441.5896 4562.3411 957.8048 -45.2040 -2152.4251 0.0000 11066.6048 0.0000 19350.3472 0.0000 19350.3472 19350.3472 0.0000 LINE MINIMIZER BRACKET: DX 0.000189361 1.70425e-05 DU -0.445569 0.00253351 DUDX -4634.36 -59.5459 355.644 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 1519.6260 3441.5716 4562.3252 957.8171 -45.2037 -2152.3869 0.0000 11066.5954 0.0000 19350.3447 0.0000 19350.3447 19350.3447 0.0000 LINE MINIMIZER BRACKET: DX 2.43705e-06 1.46054e-05 DU -5.48629e-05 0.00258838 DUDX -59.5459 -0.208546 355.644 LINE MINIMIZER REDUCING GRADIENT FROM 4998.46 TO 4.99846 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 1523.9326 3439.8523 4591.0942 959.6396 -45.2668 -2156.9707 0.0000 11067.8068 0.0000 19380.0880 0.0000 19380.0880 19380.0880 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173568 DU 0 29.7433 DUDX -4998.46 -4998.46 38301.9 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 1519.7914 3441.2337 4562.4531 957.8410 -45.2111 -2152.9691 0.0000 11066.7316 0.0000 19349.8706 0.0000 19349.8706 19349.8706 0.0000 LINE MINIMIZER BRACKET: DX 0.000195974 0.0015397 DU -0.47406 30.2174 DUDX -4998.46 153.206 38301.9 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 1519.7712 3441.2659 4562.4031 957.8365 -45.2103 -2152.9116 0.0000 11066.7180 0.0000 19349.8727 0.0000 19349.8727 19349.8727 0.0000 LINE MINIMIZER BRACKET: DX 1.95974e-05 0.0015397 DU -0.00206543 30.2174 DUDX -359.815 153.206 38301.9 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 1519.7853 3441.2432 4562.4374 957.8396 -45.2109 -2152.9521 0.0000 11066.7276 0.0000 19349.8702 0.0000 19349.8702 19349.8702 0.0000 LINE MINIMIZER BRACKET: DX 1.37922e-05 5.80519e-06 DU -0.00248332 0.000417888 DUDX -359.815 1.29023 153.206 LINE MINIMIZER REDUCING GRADIENT FROM 5081.43 TO 5.08143 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 1525.1880 3440.3515 4585.4823 958.9601 -45.2552 -2152.9693 0.0000 11067.9284 0.0000 19379.6858 0.0000 19379.6858 19379.6858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168774 DU 0 29.8156 DUDX -5081.43 -5081.43 39847.8 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 1520.1444 3441.0407 4561.7836 957.7902 -45.2161 -2153.0139 0.0000 11066.8612 0.0000 19349.3901 0.0000 19349.3901 19349.3901 0.0000 LINE MINIMIZER BRACKET: DX 0.000188508 0.00149923 DU -0.480033 30.2957 DUDX -5081.43 -1.83551 39847.8 LINE MINIMIZER REDUCING GRADIENT FROM 5847.24 TO 5.84724 PRESSURE: 1940 0 0 0 0 0 0 0 0 0 GPRESSURE: 1940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1940 1522.6340 3439.5224 4581.0973 960.0345 -45.2875 -2155.0328 0.0000 11068.0716 0.0000 19371.0396 0.0000 19371.0396 19371.0396 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145322 DU 0 21.6494 DUDX -5847.24 -5847.24 34896.7 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 1520.1716 3440.6869 4561.5567 957.9425 -45.2264 -2153.3540 0.0000 11067.0312 0.0000 19348.8084 0.0000 19348.8084 19348.8084 0.0000 LINE MINIMIZER BRACKET: DX 0.000204807 0.00124842 DU -0.581706 22.2311 DUDX -5847.24 154.359 34896.7 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 1520.1641 3440.7202 4561.5342 957.9248 -45.2254 -2153.3208 0.0000 11067.0142 0.0000 19348.8114 0.0000 19348.8114 19348.8114 0.0000 LINE MINIMIZER BRACKET: DX 2.04807e-05 0.00124842 DU -0.0029592 22.2311 DUDX -442.461 154.359 34896.7 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 1520.1695 3440.6955 4561.5499 957.9379 -45.2262 -2153.3454 0.0000 11067.0268 0.0000 19348.8080 0.0000 19348.8080 19348.8080 0.0000 LINE MINIMIZER BRACKET: DX 1.51914e-05 5.28931e-06 DU -0.00337608 0.000416879 DUDX -442.461 0.298583 154.359 LINE MINIMIZER REDUCING GRADIENT FROM 6156.46 TO 6.15646 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 1522.5406 3441.0620 4572.6953 959.1555 -45.2722 -2151.6622 0.0000 11068.2489 0.0000 19366.7680 0.0000 19366.7680 19366.7680 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136673 DU 0 17.9599 DUDX -6156.46 -6156.46 32063.3 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 1520.2420 3440.6057 4560.4753 957.9687 -45.2339 -2153.1398 0.0000 11067.2211 0.0000 19348.1391 0.0000 19348.1391 19348.1391 0.0000 LINE MINIMIZER BRACKET: DX 0.000218017 0.00114872 DU -0.668877 18.6288 DUDX -6156.46 25.4875 32063.3 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 1520.2296 3440.6121 4560.5337 957.9628 -45.2331 -2153.1614 0.0000 11067.2017 0.0000 19348.1454 0.0000 19348.1454 19348.1454 0.0000 LINE MINIMIZER BRACKET: DX 2.18017e-05 0.00114872 DU -0.00621976 18.6288 DUDX -594.059 25.4875 32063.3 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 1520.2407 3440.6063 4560.4807 957.9681 -45.2338 -2153.1420 0.0000 11067.2192 0.0000 19348.1392 0.0000 19348.1392 19348.1392 0.0000 LINE MINIMIZER BRACKET: DX 2.18017e-06 0.00114872 DU -1.45921e-05 18.6288 DUDX -36.4789 25.4875 32063.3 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 1520.2415 3440.6059 4560.4774 957.9685 -45.2338 -2153.1406 0.0000 11067.2203 0.0000 19348.1391 0.0000 19348.1391 19348.1391 0.0000 LINE MINIMIZER BRACKET: DX 1.31681e-06 8.63363e-07 DU -2.17656e-05 7.17348e-06 DUDX -36.4789 0.948041 25.4875 LINE MINIMIZER REDUCING GRADIENT FROM 7112.85 TO 7.11285 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 1520.5750 3437.1684 4582.0212 959.7095 -45.3035 -2154.4611 0.0000 11068.4544 0.0000 19368.1638 0.0000 19368.1638 19368.1638 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117334 DU 0 20.0247 DUDX -7112.85 -7112.85 39655 PRESSURE: 1950 0 0 0 0 0 0 0 0 0 GPRESSURE: 1950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1950 1520.0540 3439.9881 4560.6879 958.0649 -45.2444 -2153.3945 0.0000 11067.4012 0.0000 19347.5572 0.0000 19347.5572 19347.5572 0.0000 LINE MINIMIZER BRACKET: DX 0.000172582 0.00100076 DU -0.581909 20.6066 DUDX -7112.85 340.816 39655 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 1520.0691 3440.0482 4560.6180 958.0527 -45.2434 -2153.3700 0.0000 11067.3831 0.0000 19347.5577 0.0000 19347.5577 19347.5577 0.0000 LINE MINIMIZER BRACKET: DX 1.72582e-05 0.00100076 DU -0.000448679 20.6066 DUDX -396.747 340.816 39655 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 1520.0609 3440.0160 4560.6541 958.0592 -45.2439 -2153.3832 0.0000 11067.3928 0.0000 19347.5559 0.0000 19347.5559 19347.5559 0.0000 LINE MINIMIZER BRACKET: DX 9.24068e-06 8.0175e-06 DU -0.00178623 0.00133755 DUDX -396.747 -1.6059 340.816 LINE MINIMIZER REDUCING GRADIENT FROM 6687.64 TO 6.68764 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 1522.1780 3439.0398 4577.7187 955.8905 -45.3003 -2154.4903 0.0000 11068.6361 0.0000 19363.6725 0.0000 19363.6725 19363.6725 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123802 DU 0 16.1166 DUDX -6687.64 -6687.64 32406.1 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 1520.1513 3439.6979 4560.7485 957.5373 -45.2539 -2153.6305 0.0000 11067.6031 0.0000 19346.8538 0.0000 19346.8538 19346.8538 0.0000 LINE MINIMIZER BRACKET: DX 0.000210079 0.00102794 DU -0.702104 16.8187 DUDX -6687.64 11.2445 32406.1 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 1520.1374 3439.7269 4560.6873 957.5866 -45.2529 -2153.6068 0.0000 11067.5821 0.0000 19346.8606 0.0000 19346.8606 19346.8606 0.0000 LINE MINIMIZER BRACKET: DX 2.10079e-05 0.00102794 DU -0.00682767 16.8187 DUDX -660.633 11.2445 32406.1 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 1520.1499 3439.7008 4560.7419 957.5422 -45.2538 -2153.6281 0.0000 11067.6010 0.0000 19346.8538 0.0000 19346.8538 19346.8538 0.0000 LINE MINIMIZER BRACKET: DX 2.10079e-06 0.00102794 DU -3.02325e-05 16.8187 DUDX -55.9611 11.2445 32406.1 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 1520.1510 3439.6985 4560.7471 957.5384 -45.2538 -2153.6300 0.0000 11067.6026 0.0000 19346.8538 0.0000 19346.8538 19346.8538 0.0000 LINE MINIMIZER BRACKET: DX 1.64005e-06 4.60733e-07 DU -3.88246e-05 8.59213e-06 DUDX -55.9611 -3.49502 11.2445 LINE MINIMIZER REDUCING GRADIENT FROM 7196.01 TO 7.19601 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 1524.1990 3435.2416 4578.4779 957.6619 -45.3300 -2154.3503 0.0000 11068.8567 0.0000 19364.7568 0.0000 19364.7568 19364.7568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114238 DU 0 17.9031 DUDX -7196.01 -7196.01 37492.3 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 1520.5005 3438.8753 4560.7161 957.4075 -45.2662 -2153.8021 0.0000 11067.7993 0.0000 19346.2304 0.0000 19346.2304 19346.2304 0.0000 LINE MINIMIZER BRACKET: DX 0.000179742 0.000962639 DU -0.623359 18.5264 DUDX -7196.01 237.513 37492.3 PRESSURE: 1960 0 0 0 0 0 0 0 0 0 GPRESSURE: 1960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1960 1520.4607 3438.9556 4560.6696 957.4180 -45.2649 -2153.7858 0.0000 11067.7796 0.0000 19346.2327 0.0000 19346.2327 19346.2327 0.0000 LINE MINIMIZER BRACKET: DX 1.79742e-05 0.000962639 DU -0.00232174 18.5264 DUDX -499.786 237.513 37492.3 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 1520.4875 3438.9012 4560.6999 957.4108 -45.2658 -2153.7968 0.0000 11067.7929 0.0000 19346.2297 0.0000 19346.2297 19346.2297 0.0000 LINE MINIMIZER BRACKET: DX 1.2153e-05 5.82124e-06 DU -0.00304538 0.000723635 DUDX -499.786 -1.12224 237.513 LINE MINIMIZER REDUCING GRADIENT FROM 6225.57 TO 6.22557 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 1526.2931 3437.6926 4574.6282 957.5953 -45.3268 -2154.5806 0.0000 11069.0607 0.0000 19365.3626 0.0000 19365.3626 19365.3626 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130905 DU 0 19.1329 DUDX -6225.57 -6225.57 35110 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 1521.0393 3438.5711 4560.0031 957.2731 -45.2752 -2153.9710 0.0000 11067.9816 0.0000 19345.6220 0.0000 19345.6220 19345.6220 0.0000 LINE MINIMIZER BRACKET: DX 0.000195515 0.00111354 DU -0.607663 19.7406 DUDX -6225.57 15.2859 35110 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 1520.9792 3438.6018 4560.0287 957.2842 -45.2743 -2153.9545 0.0000 11067.9627 0.0000 19345.6279 0.0000 19345.6279 19345.6279 0.0000 LINE MINIMIZER BRACKET: DX 1.95515e-05 0.00111354 DU -0.00581562 19.7406 DUDX -610.313 15.2859 35110 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 1521.0333 3438.5742 4560.0052 957.2742 -45.2751 -2153.9694 0.0000 11067.9797 0.0000 19345.6221 0.0000 19345.6221 19345.6221 0.0000 LINE MINIMIZER BRACKET: DX 1.95515e-06 0.00111354 DU -4.64011e-05 19.7406 DUDX -47.2876 15.2859 35110 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 1521.0382 3438.5717 4560.0035 957.2733 -45.2752 -2153.9707 0.0000 11067.9813 0.0000 19345.6220 0.0000 19345.6220 19345.6220 0.0000 LINE MINIMIZER BRACKET: DX 3.82972e-07 0.00111354 DU -8.13314e-06 19.7406 DUDX 3.02881 15.2859 35110 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 1521.0393 3438.5711 4560.0031 957.2731 -45.2752 -2153.9710 0.0000 11067.9816 0.0000 19345.6220 0.0000 19345.6220 19345.6220 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5430.7 TO 5.4307 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 1525.1706 3431.9236 4588.9304 960.6609 -45.3476 -2155.6715 0.0000 11069.2576 0.0000 19374.9239 0.0000 19374.9239 19374.9239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00148268 DU 0 29.3019 DUDX -5430.7 -5430.7 42676.9 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 1521.2494 3437.7731 4560.0844 957.4877 -45.2832 -2154.2095 0.0000 11068.1187 0.0000 19345.2206 0.0000 19345.2206 19345.2206 0.0000 LINE MINIMIZER BRACKET: DX 0.000159803 0.00132288 DU -0.401466 29.7034 DUDX -5430.7 384.37 42676.9 PRESSURE: 1970 0 0 0 0 0 0 0 0 0 GPRESSURE: 1970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1970 1521.2258 3437.8521 4560.0403 957.4646 -45.2824 -2154.1863 0.0000 11068.1050 0.0000 19345.2190 0.0000 19345.2190 19345.2190 0.0000 LINE MINIMIZER BRACKET: DX 0.000143823 1.59803e-05 DU -0.403021 0.00155443 DUDX -5430.7 -191.222 384.37 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 1521.2336 3437.8259 4560.0540 957.4722 -45.2827 -2154.1940 0.0000 11068.1095 0.0000 19345.2185 0.0000 19345.2185 19345.2185 0.0000 LINE MINIMIZER BRACKET: DX 5.2961e-06 1.06842e-05 DU -0.000504029 0.00205846 DUDX -191.222 -0.313123 384.37 LINE MINIMIZER REDUCING GRADIENT FROM 4554.51 TO 4.55451 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 1525.0652 3434.6654 4581.5315 957.7306 -45.3243 -2153.3528 0.0000 11069.3882 0.0000 19369.7038 0.0000 19369.7038 19369.7038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175207 DU 0 24.4853 DUDX -4554.51 -4554.51 32196.2 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 1521.3997 3437.3131 4559.8695 957.3120 -45.2881 -2154.1429 0.0000 11068.2661 0.0000 19344.7293 0.0000 19344.7293 19344.7293 0.0000 LINE MINIMIZER BRACKET: DX 0.000215326 0.00153674 DU -0.489185 24.9745 DUDX -4554.51 13.8519 32196.2 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 1521.3792 3437.3628 4559.8522 957.3256 -45.2875 -2154.1487 0.0000 11068.2505 0.0000 19344.7340 0.0000 19344.7340 19344.7340 0.0000 LINE MINIMIZER BRACKET: DX 2.15326e-05 0.00153674 DU -0.00464245 24.9745 DUDX -443.739 13.8519 32196.2 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 1521.3976 3437.3181 4559.8674 957.3133 -45.2880 -2154.1435 0.0000 11068.2645 0.0000 19344.7293 0.0000 19344.7293 19344.7293 0.0000 LINE MINIMIZER BRACKET: DX 2.15326e-06 0.00153674 DU -2.11534e-05 24.9745 DUDX -31.914 13.8519 32196.2 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 1521.3991 3437.3146 4559.8689 957.3124 -45.2881 -2154.1431 0.0000 11068.2657 0.0000 19344.7293 0.0000 19344.7293 19344.7293 0.0000 LINE MINIMIZER BRACKET: DX 6.29902e-07 0.00153674 DU -1.15634e-05 24.9745 DUDX 0.46369 13.8519 32196.2 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 1521.3997 3437.3131 4559.8695 957.3120 -45.2881 -2154.1429 0.0000 11068.2661 0.0000 19344.7293 0.0000 19344.7293 19344.7293 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4356.38 TO 4.35638 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 1522.1383 3433.7933 4593.3919 958.3508 -45.3744 -2156.2053 0.0000 11069.5477 0.0000 19375.6422 0.0000 19375.6422 19375.6422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00180327 DU 0 30.9129 DUDX -4356.38 -4356.38 37591.9 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 1521.1941 3436.8644 4560.3217 957.2779 -45.2970 -2154.4100 0.0000 11068.3955 0.0000 19344.3464 0.0000 19344.3464 19344.3464 0.0000 LINE MINIMIZER BRACKET: DX 0.000182699 0.00162057 DU -0.382938 31.2959 DUDX -4356.38 157.12 37591.9 PRESSURE: 1980 0 0 0 0 0 0 0 0 0 GPRESSURE: 1980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1980 1521.2118 3436.9083 4560.2452 957.2798 -45.2961 -2154.3839 0.0000 11068.3826 0.0000 19344.3476 0.0000 19344.3476 19344.3476 0.0000 LINE MINIMIZER BRACKET: DX 1.82699e-05 0.00162057 DU -0.00125616 31.2959 DUDX -292.187 157.12 37591.9 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 1521.2001 3436.8797 4560.2943 957.2785 -45.2967 -2154.4009 0.0000 11068.3910 0.0000 19344.3459 0.0000 19344.3459 19344.3459 0.0000 LINE MINIMIZER BRACKET: DX 1.19156e-05 6.35432e-06 DU -0.00171756 0.000461402 DUDX -292.187 0.903559 157.12 LINE MINIMIZER REDUCING GRADIENT FROM 4379.4 TO 4.3794 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 1523.7182 3435.1796 4578.9452 959.6752 -45.3700 -2151.8828 0.0000 11069.6648 0.0000 19369.9302 0.0000 19369.9302 19369.9302 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00177564 DU 0 25.5843 DUDX -4379.4 -4379.4 33115.8 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 1521.2072 3436.5601 4559.6579 957.3864 -45.3055 -2154.1576 0.0000 11068.5389 0.0000 19343.8874 0.0000 19343.8874 19343.8874 0.0000 LINE MINIMIZER BRACKET: DX 0.000206948 0.00156869 DU -0.458497 26.0428 DUDX -4379.4 -43.7675 33115.8 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 1521.2630 3436.3393 4559.6650 957.4983 -45.3121 -2153.9643 0.0000 11068.6512 0.0000 19344.1403 0.0000 19344.1403 19344.1403 0.0000 LINE MINIMIZER BRACKET: DX 0.000206948 0.000156869 DU -0.458497 0.252885 DUDX -4379.4 -43.7675 3271.82 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 1521.2108 3436.5372 4559.6395 957.3964 -45.3062 -2154.1386 0.0000 11068.5502 0.0000 19343.8893 0.0000 19343.8893 19343.8893 0.0000 LINE MINIMIZER BRACKET: DX 0.000206948 1.56869e-05 DU -0.458497 0.00189855 DUDX -4379.4 -43.7675 286.702 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 1521.2076 3436.5571 4559.6552 957.3877 -45.3056 -2154.1550 0.0000 11068.5404 0.0000 19343.8874 0.0000 19343.8874 19343.8874 0.0000 LINE MINIMIZER BRACKET: DX 2.08312e-06 1.36038e-05 DU -3.38088e-05 0.00193236 DUDX -43.7675 0.102377 286.702 LINE MINIMIZER REDUCING GRADIENT FROM 4608.19 TO 4.60819 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 1522.0794 3433.9666 4584.2502 960.5026 -45.3922 -2155.4002 0.0000 11069.8123 0.0000 19369.8186 0.0000 19369.8186 19369.8186 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166628 DU 0 25.9312 DUDX -4608.19 -4608.19 34862.8 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 1521.0542 3436.1556 4559.6422 957.5993 -45.3157 -2154.3591 0.0000 11068.6852 0.0000 19343.4617 0.0000 19343.4617 19343.4617 0.0000 LINE MINIMIZER BRACKET: DX 0.00019034 0.00147594 DU -0.425672 26.3568 DUDX -4608.19 129.788 34862.8 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 1521.0666 3436.1945 4559.6095 957.5764 -45.3147 -2154.3394 0.0000 11068.6707 0.0000 19343.4637 0.0000 19343.4637 19343.4637 0.0000 LINE MINIMIZER BRACKET: DX 1.9034e-05 0.00147594 DU -0.00202023 26.3568 DUDX -342.378 129.788 34862.8 PRESSURE: 1990 0 0 0 0 0 0 0 0 0 GPRESSURE: 1990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1990 1521.0576 3436.1663 4559.6325 957.5929 -45.3155 -2154.3537 0.0000 11068.6813 0.0000 19343.4614 0.0000 19343.4614 19343.4614 0.0000 LINE MINIMIZER BRACKET: DX 1.37985e-05 5.23549e-06 DU -0.00234138 0.000321151 DUDX -342.378 -0.0469339 129.788 LINE MINIMIZER REDUCING GRADIENT FROM 4855.86 TO 4.85586 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 1522.3628 3438.4623 4582.9898 957.6867 -45.3764 -2156.6647 0.0000 11069.9465 0.0000 19369.4069 0.0000 19369.4069 19369.4069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015618 DU 0 25.9455 DUDX -4855.86 -4855.86 38230.8 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 1520.9705 3436.3056 4559.4575 957.4453 -45.3226 -2154.6580 0.0000 11068.8239 0.0000 19343.0223 0.0000 19343.0223 19343.0223 0.0000 LINE MINIMIZER BRACKET: DX 0.000176628 0.00138517 DU -0.439109 26.3846 DUDX -4855.86 -103.789 38230.8 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 1520.9442 3436.4366 4559.8122 957.3573 -45.3281 -2154.8889 0.0000 11068.9358 0.0000 19343.2690 0.0000 19343.2690 19343.2690 0.0000 LINE MINIMIZER BRACKET: DX 0.000176628 0.000138517 DU -0.439109 0.246741 DUDX -4855.86 -103.789 3673.36 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 1520.9662 3436.3179 4559.4734 957.4354 -45.3232 -2154.6814 0.0000 11068.8351 0.0000 19343.0235 0.0000 19343.0235 19343.0235 0.0000 LINE MINIMIZER BRACKET: DX 0.000176628 1.38517e-05 DU -0.439109 0.00119812 DUDX -4855.86 -103.789 271.974 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 1520.9693 3436.3090 4559.4614 957.4426 -45.3227 -2154.6643 0.0000 11068.8269 0.0000 19343.0221 0.0000 19343.0221 19343.0221 0.0000 LINE MINIMIZER BRACKET: DX 3.77762e-06 1.00741e-05 DU -0.000191166 0.00138929 DUDX -103.789 -1.35467 271.974 LINE MINIMIZER REDUCING GRADIENT FROM 4325.61 TO 4.32561 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 1521.9985 3434.6564 4579.9611 958.7830 -45.4011 -2156.0471 0.0000 11070.0798 0.0000 19364.0307 0.0000 19364.0307 19364.0307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172922 DU 0 21.0086 DUDX -4325.61 -4325.61 28227.7 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 1520.8297 3435.9580 4559.5247 957.4738 -45.3333 -2154.9047 0.0000 11068.9909 0.0000 19342.5392 0.0000 19342.5392 19342.5392 0.0000 LINE MINIMIZER BRACKET: DX 0.000227013 0.00150221 DU -0.482909 21.4915 DUDX -4325.61 67.063 28227.7 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 1520.8399 3435.9913 4559.4819 957.4687 -45.3322 -2154.8815 0.0000 11068.9745 0.0000 19342.5426 0.0000 19342.5426 19342.5426 0.0000 LINE MINIMIZER BRACKET: DX 2.27013e-05 0.00150221 DU -0.00343228 21.4915 DUDX -371.149 67.063 28227.7 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 1520.8312 3435.9631 4559.5176 957.4730 -45.3331 -2154.9011 0.0000 11068.9883 0.0000 19342.5390 0.0000 19342.5390 19342.5390 0.0000 LINE MINIMIZER BRACKET: DX 1.92136e-05 3.48768e-06 DU -0.00358111 0.000148834 DUDX -371.149 -0.24451 67.063 LINE MINIMIZER REDUCING GRADIENT FROM 5278.08 TO 5.27808 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 61.0693, 0.0299925/step Wall: 61.3366, 0.0301264/step, 0 hours remaining, 94.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1520.8312 3435.9631 4559.5176 957.4730 -45.3331 -2154.9011 0.0000 11068.9883 0.0000 19342.5390 0.0000 19342.5390 19342.5390 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.000 seconds, 94.504 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.000 seconds, 94.504 MB of memory in use REINITIALIZING VELOCITIES AT STEP 2000 TO 300 KELVIN. TCL: Running for 500000 steps PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1520.8312 3435.9631 4559.5176 957.4730 -45.3331 -2154.9011 0.0000 11068.9883 7220.4347 26562.9737 300.2386 19342.5390 26553.8675 300.2386 PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 2976.4420 5378.2243 5080.9592 1106.1990 -47.0082 -1766.5671 0.0000 11083.9738 4259.9032 28072.1262 177.1344 23812.2230 28099.9778 169.9000 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 ENERGY: 2200 3121.1929 5472.8840 5154.9098 1129.6866 -47.0443 -1715.5536 0.0000 11103.4757 4914.8931 29134.4443 204.3701 24219.5512 29164.8266 191.6871 PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 3089.2939 5661.1381 5191.6097 1158.3558 -46.2815 -1656.8269 0.0000 11119.1114 5377.7265 29894.1271 223.6155 24516.4006 29945.0382 210.3687 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 3304.9300 5874.9706 5200.9408 1163.6346 -44.7092 -1568.0443 0.0000 11136.1458 5539.2214 30607.0897 230.3308 25067.8683 30641.9326 226.1546 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 3362.9892 5940.8008 5252.9651 1195.0518 -44.1681 -1661.5455 0.0000 11151.1945 5880.3427 31077.6305 244.5152 25197.2878 31125.9158 237.9874 PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 ENERGY: 2600 3393.2927 6108.0242 5310.4081 1142.5421 -44.2429 -1607.6717 0.0000 11157.9625 6025.9978 31486.3128 250.5718 25460.3150 31529.8574 246.9299 PRESSURE: 2700 0 0 0 0 0 0 0 0 0 GPRESSURE: 2700 0 0 0 0 0 0 0 0 0 PRESSAVG: 2700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2700 0 0 0 0 0 0 0 0 0 ENERGY: 2700 3493.2390 6088.5596 5283.2158 1217.7825 -44.4687 -1575.4216 0.0000 11183.7614 6129.6739 31776.3418 254.8828 25646.6679 31816.2469 252.6884 PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 ENERGY: 2800 3507.2752 6169.1499 5292.4353 1205.3740 -46.2318 -1641.3299 0.0000 11199.7880 6274.1953 31960.6560 260.8923 25686.4607 32008.6145 258.3855 PRESSURE: 2900 0 0 0 0 0 0 0 0 0 GPRESSURE: 2900 0 0 0 0 0 0 0 0 0 PRESSAVG: 2900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2900 0 0 0 0 0 0 0 0 0 ENERGY: 2900 3485.8696 6160.5309 5337.3567 1205.4374 -44.1126 -1566.3402 0.0000 11208.2686 6370.8431 32157.8534 264.9111 25787.0103 32206.4223 262.2668 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 80.2624, 0.0191422/step Wall: 80.6086, 0.0192091/step, 2.6626 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 3632.2668 6260.6852 5287.6659 1189.3521 -44.6452 -1606.0316 0.0000 11212.4456 6411.0810 32342.8198 266.5843 25931.7389 32393.2074 266.5892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.000 seconds, 95.141 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.000 seconds, 95.141 MB of memory in use PRESSURE: 3100 0 0 0 0 0 0 0 0 0 GPRESSURE: 3100 0 0 0 0 0 0 0 0 0 PRESSAVG: 3100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3100 0 0 0 0 0 0 0 0 0 ENERGY: 3100 3591.9246 6249.9409 5334.2846 1162.0545 -43.8144 -1603.8405 0.0000 11222.0419 6633.9977 32546.5893 275.8535 25912.5916 32602.7059 268.9227 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 3689.5770 6284.7858 5312.2286 1215.9167 -44.3687 -1563.0418 0.0000 11225.3841 6576.7270 32697.2087 273.4721 26120.4817 32746.9741 273.0524 PRESSURE: 3300 0 0 0 0 0 0 0 0 0 GPRESSURE: 3300 0 0 0 0 0 0 0 0 0 PRESSAVG: 3300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3300 0 0 0 0 0 0 0 0 0 ENERGY: 3300 3682.7406 6250.6113 5336.9054 1227.2115 -45.4190 -1494.7261 0.0000 11226.9759 6655.4893 32839.7888 276.7472 26184.2995 32885.5116 276.5567 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 ENERGY: 3400 3642.9181 6368.1237 5350.6948 1204.2759 -45.7007 -1607.5488 0.0000 11232.2951 6797.7184 32942.7765 282.6613 26145.0581 32994.7479 278.8640 PRESSURE: 3500 0 0 0 0 0 0 0 0 0 GPRESSURE: 3500 0 0 0 0 0 0 0 0 0 PRESSAVG: 3500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3500 0 0 0 0 0 0 0 0 0 ENERGY: 3500 3671.9995 6412.6568 5370.3092 1215.6829 -44.9107 -1580.4806 0.0000 11236.8165 6679.8059 32961.8795 277.7583 26282.0736 33015.7500 280.1787 PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 ENERGY: 3600 3719.7626 6433.7007 5332.9029 1193.1962 -44.2835 -1613.5900 0.0000 11235.4142 6825.9782 33083.0813 283.8364 26257.1031 33140.2759 281.9981 PRESSURE: 3700 0 0 0 0 0 0 0 0 0 GPRESSURE: 3700 0 0 0 0 0 0 0 0 0 PRESSAVG: 3700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3700 0 0 0 0 0 0 0 0 0 ENERGY: 3700 3811.0679 6465.1492 5360.8684 1193.9518 -45.9491 -1588.4123 0.0000 11245.1491 6790.2958 33232.1208 282.3527 26441.8251 33287.8139 284.6461 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 ENERGY: 3800 3705.6367 6436.8815 5337.4268 1218.0715 -44.9628 -1571.6225 0.0000 11249.6215 7014.2317 33345.2845 291.6643 26331.0529 33401.1130 287.0857 PRESSURE: 3900 0 0 0 0 0 0 0 0 0 GPRESSURE: 3900 0 0 0 0 0 0 0 0 0 PRESSAVG: 3900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3900 0 0 0 0 0 0 0 0 0 ENERGY: 3900 3829.6978 6480.7785 5314.8196 1222.8152 -47.5901 -1536.3420 0.0000 11248.7483 6893.4188 33406.3462 286.6407 26512.9274 33461.7899 289.0152 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 99.2544, 0.018992/step Wall: 99.7032, 0.0190946/step, 2.64143 hours remaining, 95.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 3821.2432 6453.1967 5315.3368 1211.7153 -46.5540 -1548.6269 0.0000 11262.0525 6951.2278 33419.5913 289.0445 26468.3636 33475.0658 289.3453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.002 seconds, 95.414 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.000 seconds, 95.414 MB of memory in use PRESSURE: 4100 0 0 0 0 0 0 0 0 0 GPRESSURE: 4100 0 0 0 0 0 0 0 0 0 PRESSAVG: 4100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4100 0 0 0 0 0 0 0 0 0 ENERGY: 4100 3769.6429 6487.5342 5382.9228 1201.2586 -46.8356 -1562.4211 0.0000 11261.5047 6917.6313 33411.2378 287.6475 26493.6065 33470.7751 289.2437 PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 PRESSAVG: 4200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4200 0 0 0 0 0 0 0 0 0 ENERGY: 4200 3804.9900 6493.5143 5328.9552 1198.1247 -47.4283 -1559.2863 0.0000 11262.2176 6903.4002 33384.4873 287.0558 26481.0871 33445.6633 288.9875 LDB: ============= START OF LOAD BALANCING ============== 105.564 LDB: ============== END OF LOAD BALANCING =============== 105.569 LDB: =============== DONE WITH MIGRATION ================ 105.57 PRESSURE: 4300 0 0 0 0 0 0 0 0 0 GPRESSURE: 4300 0 0 0 0 0 0 0 0 0 PRESSAVG: 4300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4300 0 0 0 0 0 0 0 0 0 ENERGY: 4300 3815.6707 6425.0722 5352.7443 1241.0989 -47.0057 -1627.8930 0.0000 11259.2552 7012.8985 33431.8410 291.6089 26418.9425 33482.7742 288.9535 LDB: ============= START OF LOAD BALANCING ============== 107.495 LDB: ============== END OF LOAD BALANCING =============== 107.495 LDB: =============== DONE WITH MIGRATION ================ 107.496 PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 ENERGY: 4400 3866.0297 6379.5037 5350.8192 1236.4456 -46.6486 -1568.1277 0.0000 11259.1948 7003.1270 33480.3437 291.2026 26477.2167 33532.7945 290.1619 PRESSURE: 4500 0 0 0 0 0 0 0 0 0 GPRESSURE: 4500 0 0 0 0 0 0 0 0 0 PRESSAVG: 4500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4500 0 0 0 0 0 0 0 0 0 ENERGY: 4500 3878.8336 6332.3125 5334.2729 1250.6763 -46.8392 -1543.6310 0.0000 11258.9664 6988.7494 33453.3409 290.6047 26464.5915 33511.7306 290.8144 PRESSURE: 4600 0 0 0 0 0 0 0 0 0 GPRESSURE: 4600 0 0 0 0 0 0 0 0 0 PRESSAVG: 4600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4600 0 0 0 0 0 0 0 0 0 ENERGY: 4600 3921.8530 6540.4470 5355.3512 1187.5122 -47.1911 -1591.7027 0.0000 11261.7018 6902.1005 33530.0719 287.0017 26627.9714 33587.1505 290.7847 PRESSURE: 4700 0 0 0 0 0 0 0 0 0 GPRESSURE: 4700 0 0 0 0 0 0 0 0 0 PRESSAVG: 4700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4700 0 0 0 0 0 0 0 0 0 ENERGY: 4700 3745.2446 6502.0097 5259.1522 1221.0039 -48.2001 -1511.9943 0.0000 11263.9384 7018.2863 33449.4406 291.8329 26431.1543 33516.3884 290.8757 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 3798.8793 6489.7202 5343.3589 1227.9403 -49.5431 -1602.9750 0.0000 11274.4794 7004.1425 33486.0024 291.2448 26481.8599 33546.3309 292.0878 PRESSURE: 4900 0 0 0 0 0 0 0 0 0 GPRESSURE: 4900 0 0 0 0 0 0 0 0 0 PRESSAVG: 4900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4900 0 0 0 0 0 0 0 0 0 ENERGY: 4900 3777.5956 6533.2575 5341.4968 1234.0676 -48.3065 -1551.6290 0.0000 11282.3361 6931.9179 33500.7360 288.2416 26568.8180 33561.0197 290.5429 PRESSURE: 5000 0 0 0 0 0 0 0 0 0 GPRESSURE: 5000 0 0 0 0 0 0 0 0 0 PRESSAVG: 5000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5000 0 0 0 0 0 0 0 0 0 TIMING: 5000 CPU: 118.298, 0.0190439/step Wall: 118.854, 0.0191513/step, 2.64394 hours remaining, 95.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 3873.4807 6585.2565 5331.7595 1210.6698 -48.3513 -1579.2240 0.0000 11289.4515 7048.3508 33711.3935 293.0831 26663.0427 33765.9439 294.6801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.000 seconds, 95.605 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.000 seconds, 95.605 MB of memory in use PRESSURE: 5100 0 0 0 0 0 0 0 0 0 GPRESSURE: 5100 0 0 0 0 0 0 0 0 0 PRESSAVG: 5100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5100 0 0 0 0 0 0 0 0 0 ENERGY: 5100 3860.5461 6546.3299 5311.1967 1220.8509 -45.0697 -1519.3488 0.0000 11294.6876 7074.9222 33744.1148 294.1880 26669.1926 33798.9802 295.2274 PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 ENERGY: 5200 3899.4637 6621.0955 5366.6416 1196.1318 -45.6622 -1602.1032 0.0000 11290.6814 7095.3425 33821.5912 295.0371 26726.2488 33881.7928 297.2089 PRESSURE: 5300 0 0 0 0 0 0 0 0 0 GPRESSURE: 5300 0 0 0 0 0 0 0 0 0 PRESSAVG: 5300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5300 0 0 0 0 0 0 0 0 0 ENERGY: 5300 3902.8837 6495.9014 5332.2070 1228.8238 -45.2779 -1511.9986 0.0000 11275.7981 7055.0267 33733.3642 293.3607 26678.3375 33788.3609 296.4797 PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 PRESSAVG: 5400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5400 0 0 0 0 0 0 0 0 0 ENERGY: 5400 3804.2751 6509.3861 5296.5850 1236.4543 -43.4980 -1470.3641 0.0000 11276.6006 7100.2127 33709.6517 295.2396 26609.4390 33770.7158 296.3581 PRESSURE: 5500 0 0 0 0 0 0 0 0 0 GPRESSURE: 5500 0 0 0 0 0 0 0 0 0 PRESSAVG: 5500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5500 0 0 0 0 0 0 0 0 0 ENERGY: 5500 3850.6484 6513.0005 5354.0085 1217.3264 -44.3019 -1540.8336 0.0000 11283.2173 7066.9125 33699.9781 293.8549 26633.0656 33755.1362 296.2076 PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 ENERGY: 5600 3731.3838 6589.1429 5329.3456 1217.6901 -43.0060 -1549.3591 0.0000 11283.0305 7127.1135 33685.3412 296.3582 26558.2277 33748.1658 295.2662 PRESSURE: 5700 0 0 0 0 0 0 0 0 0 GPRESSURE: 5700 0 0 0 0 0 0 0 0 0 PRESSAVG: 5700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5700 0 0 0 0 0 0 0 0 0 ENERGY: 5700 3939.4965 6448.4216 5361.4667 1191.3518 -44.1660 -1553.1407 0.0000 11283.5426 7103.3982 33730.3707 295.3721 26626.9725 33796.1188 297.0266 PRESSURE: 5800 0 0 0 0 0 0 0 0 0 GPRESSURE: 5800 0 0 0 0 0 0 0 0 0 PRESSAVG: 5800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5800 0 0 0 0 0 0 0 0 0 ENERGY: 5800 3845.3013 6552.2901 5355.2752 1242.4876 -42.7023 -1520.5976 0.0000 11283.3002 7044.2170 33759.5716 292.9112 26715.3545 33817.0116 295.9345 PRESSURE: 5900 0 0 0 0 0 0 0 0 0 GPRESSURE: 5900 0 0 0 0 0 0 0 0 0 PRESSAVG: 5900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5900 0 0 0 0 0 0 0 0 0 ENERGY: 5900 3815.9927 6414.6308 5337.0220 1220.5002 -44.9558 -1549.8816 0.0000 11286.8253 7257.4491 33737.5826 301.7778 26480.1335 33799.6886 295.9194 PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 TIMING: 6000 CPU: 137.341, 0.0190423/step Wall: 137.961, 0.0191065/step, 2.63245 hours remaining, 95.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 3967.7886 6476.3969 5330.5015 1228.9368 -45.0941 -1557.8533 0.0000 11282.3224 7022.9656 33705.9644 292.0275 26682.9988 33755.2429 296.5703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.000 seconds, 95.746 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6100 0 0 0 0 0 0 0 0 0 GPRESSURE: 6100 0 0 0 0 0 0 0 0 0 PRESSAVG: 6100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6100 0 0 0 0 0 0 0 0 0 ENERGY: 6100 3911.1850 6482.4084 5292.8474 1212.9074 -45.8869 -1531.6095 0.0000 11281.0405 7122.4089 33725.3014 296.1626 26602.8924 33789.2996 296.1173 PRESSURE: 6200 0 0 0 0 0 0 0 0 0 GPRESSURE: 6200 0 0 0 0 0 0 0 0 0 PRESSAVG: 6200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6200 0 0 0 0 0 0 0 0 0 ENERGY: 6200 3868.8368 6478.3733 5298.7325 1236.7824 -48.4921 -1515.4707 0.0000 11284.6909 7109.1773 33712.6303 295.6124 26603.4530 33774.2908 296.8646 PRESSURE: 6300 0 0 0 0 0 0 0 0 0 GPRESSURE: 6300 0 0 0 0 0 0 0 0 0 PRESSAVG: 6300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6300 0 0 0 0 0 0 0 0 0 ENERGY: 6300 3898.3869 6489.7798 5281.4190 1243.1318 -47.4076 -1499.0205 0.0000 11283.3882 7041.9225 33691.6000 292.8158 26649.6775 33750.9356 296.3571 PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 ENERGY: 6400 3874.0998 6616.6640 5316.8848 1191.7080 -44.7103 -1592.9178 0.0000 11285.8774 7108.8828 33756.4887 295.6001 26647.6059 33820.7569 296.6729 PRESSURE: 6500 0 0 0 0 0 0 0 0 0 GPRESSURE: 6500 0 0 0 0 0 0 0 0 0 PRESSAVG: 6500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6500 0 0 0 0 0 0 0 0 0 ENERGY: 6500 3840.0911 6473.7312 5330.1950 1245.8647 -46.1555 -1564.5620 0.0000 11281.9671 7151.1278 33712.2595 297.3567 26561.1316 33779.0555 297.3767 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 ENERGY: 6600 3848.5933 6437.4124 5378.4687 1261.0418 -47.6279 -1564.7726 0.0000 11285.0889 7136.7224 33734.9270 296.7577 26598.2046 33791.4206 296.5011 PRESSURE: 6700 0 0 0 0 0 0 0 0 0 GPRESSURE: 6700 0 0 0 0 0 0 0 0 0 PRESSAVG: 6700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6700 0 0 0 0 0 0 0 0 0 ENERGY: 6700 3897.2167 6505.2712 5371.5974 1211.8885 -47.8099 -1591.0491 0.0000 11280.7601 7055.6800 33683.5548 293.3878 26627.8748 33748.1999 296.1539 PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 ENERGY: 6800 3909.0308 6399.6840 5334.6264 1231.2324 -47.0430 -1598.5051 0.0000 11278.2510 7195.0396 33702.3160 299.1827 26507.2764 33764.4784 295.8591 PRESSURE: 6900 0 0 0 0 0 0 0 0 0 GPRESSURE: 6900 0 0 0 0 0 0 0 0 0 PRESSAVG: 6900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6900 0 0 0 0 0 0 0 0 0 ENERGY: 6900 3955.5579 6470.5526 5360.0844 1204.4377 -47.0093 -1566.9720 0.0000 11277.2632 7076.7744 33730.6888 294.2650 26653.9144 33789.0286 295.8815 PRESSURE: 7000 0 0 0 0 0 0 0 0 0 GPRESSURE: 7000 0 0 0 0 0 0 0 0 0 PRESSAVG: 7000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7000 0 0 0 0 0 0 0 0 0 TIMING: 7000 CPU: 156.394, 0.0190538/step Wall: 157.08, 0.0191194/step, 2.62892 hours remaining, 95.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 3877.4717 6520.6824 5339.1644 1210.1339 -45.6835 -1589.0262 0.0000 11279.7283 7157.6557 33750.1266 297.6282 26592.4709 33817.2042 295.7568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.000 seconds, 95.746 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7100 0 0 0 0 0 0 0 0 0 GPRESSURE: 7100 0 0 0 0 0 0 0 0 0 PRESSAVG: 7100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7100 0 0 0 0 0 0 0 0 0 ENERGY: 7100 3872.4469 6488.6608 5363.0040 1199.8827 -47.1841 -1571.3821 0.0000 11282.6824 7199.2514 33787.3620 299.3578 26588.1106 33853.0254 297.4824 PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 ENERGY: 7200 3953.2566 6411.0790 5347.0402 1275.3008 -48.8024 -1545.9896 0.0000 11282.6323 7212.0078 33886.5248 299.8882 26674.5170 33950.7223 300.4958 PRESSURE: 7300 0 0 0 0 0 0 0 0 0 GPRESSURE: 7300 0 0 0 0 0 0 0 0 0 PRESSAVG: 7300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7300 0 0 0 0 0 0 0 0 0 ENERGY: 7300 4009.1014 6537.6791 5316.6968 1180.5828 -48.2300 -1538.5790 0.0000 11286.5435 7239.3409 33983.1354 301.0248 26743.7945 34046.2277 301.3015 PRESSURE: 7400 0 0 0 0 0 0 0 0 0 GPRESSURE: 7400 0 0 0 0 0 0 0 0 0 PRESSAVG: 7400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7400 0 0 0 0 0 0 0 0 0 ENERGY: 7400 3978.8064 6460.3845 5332.0598 1232.3080 -50.0308 -1566.4503 0.0000 11292.7854 7187.1590 33867.0219 298.8550 26679.8629 33931.3473 299.8604 PRESSURE: 7500 0 0 0 0 0 0 0 0 0 GPRESSURE: 7500 0 0 0 0 0 0 0 0 0 PRESSAVG: 7500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7500 0 0 0 0 0 0 0 0 0 ENERGY: 7500 3854.8775 6567.4189 5358.7829 1211.4220 -47.8912 -1550.3572 0.0000 11290.3303 7129.1276 33813.7108 296.4419 26684.5832 33870.1132 299.6187 PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 ENERGY: 7600 3929.4374 6492.8087 5337.6151 1200.9076 -47.2279 -1542.7980 0.0000 11297.7332 7215.5319 33884.0079 300.0348 26668.4760 33946.8243 299.6590 PRESSURE: 7700 0 0 0 0 0 0 0 0 0 GPRESSURE: 7700 0 0 0 0 0 0 0 0 0 PRESSAVG: 7700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7700 0 0 0 0 0 0 0 0 0 ENERGY: 7700 3925.3626 6434.4153 5371.4090 1217.3384 -48.1405 -1519.4000 0.0000 11294.2072 7209.7946 33884.9866 299.7962 26675.1921 33947.7973 298.4331 PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 PRESSAVG: 7800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7800 0 0 0 0 0 0 0 0 0 ENERGY: 7800 4023.2058 6436.1202 5400.6962 1206.3198 -47.2579 -1619.8521 0.0000 11294.7348 7234.2163 33928.1831 300.8117 26693.9668 33987.7020 300.3831 PRESSURE: 7900 0 0 0 0 0 0 0 0 0 GPRESSURE: 7900 0 0 0 0 0 0 0 0 0 PRESSAVG: 7900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7900 0 0 0 0 0 0 0 0 0 ENERGY: 7900 3948.3728 6458.0490 5380.1438 1231.0285 -48.7408 -1548.1641 0.0000 11298.0109 7185.9377 33904.6378 298.8042 26718.7000 33963.7195 300.1987 PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 TIMING: 8000 CPU: 175.408, 0.0190131/step Wall: 176.27, 0.0191898/step, 2.63327 hours remaining, 95.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 3979.4330 6493.7626 5321.4481 1220.1259 -48.6108 -1529.2133 0.0000 11298.9724 7329.3182 34065.2362 304.7662 26735.9180 34130.8416 301.0042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.002 seconds, 95.746 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8100 0 0 0 0 0 0 0 0 0 GPRESSURE: 8100 0 0 0 0 0 0 0 0 0 PRESSAVG: 8100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8100 0 0 0 0 0 0 0 0 0 ENERGY: 8100 3982.8147 6455.5845 5359.2979 1212.6685 -47.2934 -1565.2004 0.0000 11304.5884 7192.1393 33894.5995 299.0621 26702.4602 33954.7100 300.6992 PRESSURE: 8200 0 0 0 0 0 0 0 0 0 GPRESSURE: 8200 0 0 0 0 0 0 0 0 0 PRESSAVG: 8200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8200 0 0 0 0 0 0 0 0 0 ENERGY: 8200 3932.3717 6514.6694 5337.9962 1221.4834 -49.5820 -1502.0543 0.0000 11300.4255 7215.1735 33970.4834 300.0199 26755.3098 34033.9930 300.7080 LDB: ============= START OF LOAD BALANCING ============== 182.131 LDB: ============== END OF LOAD BALANCING =============== 182.135 LDB: =============== DONE WITH MIGRATION ================ 182.136 PRESSURE: 8300 0 0 0 0 0 0 0 0 0 GPRESSURE: 8300 0 0 0 0 0 0 0 0 0 PRESSAVG: 8300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8300 0 0 0 0 0 0 0 0 0 ENERGY: 8300 4034.9565 6408.7386 5325.7764 1224.4335 -46.1663 -1545.2891 0.0000 11309.2999 7184.8278 33896.5774 298.7580 26711.7496 33957.3494 300.4320 LDB: ============= START OF LOAD BALANCING ============== 184.134 LDB: ============== END OF LOAD BALANCING =============== 184.138 LDB: =============== DONE WITH MIGRATION ================ 184.14 PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 ENERGY: 8400 3956.4722 6479.8827 5375.1513 1202.7705 -45.4096 -1545.7839 0.0000 11303.6593 7224.7429 33951.4854 300.4178 26726.7426 34017.8441 299.5228 PRESSURE: 8500 0 0 0 0 0 0 0 0 0 GPRESSURE: 8500 0 0 0 0 0 0 0 0 0 PRESSAVG: 8500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8500 0 0 0 0 0 0 0 0 0 ENERGY: 8500 3970.0156 6503.8188 5355.4287 1211.7758 -45.9367 -1542.8001 0.0000 11306.9596 7158.3172 33917.5789 297.6557 26759.2617 33974.1034 300.7958 PRESSURE: 8600 0 0 0 0 0 0 0 0 0 GPRESSURE: 8600 0 0 0 0 0 0 0 0 0 PRESSAVG: 8600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8600 0 0 0 0 0 0 0 0 0 ENERGY: 8600 3946.3796 6461.2772 5396.2789 1192.3048 -47.8438 -1550.5196 0.0000 11304.6566 7252.4214 33954.9551 301.5687 26702.5337 34019.2302 300.2376 PRESSURE: 8700 0 0 0 0 0 0 0 0 0 GPRESSURE: 8700 0 0 0 0 0 0 0 0 0 PRESSAVG: 8700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8700 0 0 0 0 0 0 0 0 0 ENERGY: 8700 4000.0697 6459.6678 5331.2732 1191.9870 -45.7688 -1522.3718 0.0000 11305.6272 7146.3380 33866.8223 297.1576 26720.4844 33921.9769 299.6230 PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 ENERGY: 8800 4002.7726 6497.3877 5300.7996 1209.5875 -46.8114 -1505.7678 0.0000 11299.5873 7099.8415 33857.3970 295.2242 26757.5555 33918.1799 298.2969 PRESSURE: 8900 0 0 0 0 0 0 0 0 0 GPRESSURE: 8900 0 0 0 0 0 0 0 0 0 PRESSAVG: 8900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8900 0 0 0 0 0 0 0 0 0 ENERGY: 8900 3971.2310 6513.4392 5296.2132 1186.3969 -45.2159 -1510.1337 0.0000 11305.8477 7120.9022 33838.6804 296.0999 26717.7783 33896.0239 299.7222 PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 PRESSAVG: 9000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9000 0 0 0 0 0 0 0 0 0 TIMING: 9000 CPU: 195.306, 0.0198981/step Wall: 196.305, 0.0200349/step, 2.74367 hours remaining, 95.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 4096.5279 6457.1265 5335.6037 1203.7270 -48.8250 -1594.7526 0.0000 11316.0501 7119.9810 33885.4387 296.0616 26765.4577 33945.2794 298.3160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.002 seconds, 95.910 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9100 0 0 0 0 0 0 0 0 0 GPRESSURE: 9100 0 0 0 0 0 0 0 0 0 PRESSAVG: 9100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9100 0 0 0 0 0 0 0 0 0 ENERGY: 9100 3928.7732 6514.3175 5322.6582 1219.5047 -47.3981 -1557.0410 0.0000 11307.7215 7197.6431 33886.1791 299.2909 26688.5360 33954.4923 300.1169 PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 ENERGY: 9200 3852.6316 6488.5554 5322.9904 1206.0518 -47.1787 -1566.3846 0.0000 11307.3316 7247.3322 33811.3298 301.3571 26563.9976 33870.0965 298.4846 PRESSURE: 9300 0 0 0 0 0 0 0 0 0 GPRESSURE: 9300 0 0 0 0 0 0 0 0 0 PRESSAVG: 9300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9300 0 0 0 0 0 0 0 0 0 ENERGY: 9300 4011.2095 6410.5676 5308.9331 1187.8960 -47.6184 -1562.3619 0.0000 11316.4385 7252.7345 33877.7990 301.5817 26625.0645 33939.3528 298.7061 PRESSURE: 9400 0 0 0 0 0 0 0 0 0 GPRESSURE: 9400 0 0 0 0 0 0 0 0 0 PRESSAVG: 9400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9400 0 0 0 0 0 0 0 0 0 ENERGY: 9400 3940.4567 6472.2524 5289.7687 1210.2726 -46.7170 -1569.7452 0.0000 11310.8420 7251.2242 33858.3543 301.5189 26607.1301 33925.6309 299.6475 PRESSURE: 9500 0 0 0 0 0 0 0 0 0 GPRESSURE: 9500 0 0 0 0 0 0 0 0 0 PRESSAVG: 9500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9500 0 0 0 0 0 0 0 0 0 ENERGY: 9500 3951.9102 6423.9201 5298.4011 1213.4588 -46.4897 -1488.5107 0.0000 11308.9795 7227.2230 33888.8922 300.5209 26661.6692 33955.4727 299.4327 PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 ENERGY: 9600 3880.5474 6556.6038 5272.1679 1178.0431 -46.5007 -1553.8918 0.0000 11301.8982 7213.3854 33802.2534 299.9455 26588.8680 33870.8898 298.5102 PRESSURE: 9700 0 0 0 0 0 0 0 0 0 GPRESSURE: 9700 0 0 0 0 0 0 0 0 0 PRESSAVG: 9700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9700 0 0 0 0 0 0 0 0 0 ENERGY: 9700 3918.2388 6492.4559 5249.2596 1208.1844 -44.6995 -1542.6853 0.0000 11294.4235 7276.5002 33851.6777 302.5699 26575.1775 33916.6563 298.5539 PRESSURE: 9800 0 0 0 0 0 0 0 0 0 GPRESSURE: 9800 0 0 0 0 0 0 0 0 0 PRESSAVG: 9800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9800 0 0 0 0 0 0 0 0 0 ENERGY: 9800 3889.3748 6466.1812 5318.8476 1219.7802 -45.2941 -1552.8238 0.0000 11306.0149 7195.8836 33797.9645 299.2178 26602.0808 33862.7364 298.2950 PRESSURE: 9900 0 0 0 0 0 0 0 0 0 GPRESSURE: 9900 0 0 0 0 0 0 0 0 0 PRESSAVG: 9900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9900 0 0 0 0 0 0 0 0 0 ENERGY: 9900 3992.9298 6436.4327 5314.1344 1205.7075 -45.0212 -1561.5239 0.0000 11308.8095 7179.1726 33830.6415 298.5229 26651.4689 33898.8681 297.6852 PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 TIMING: 10000 CPU: 215.699, 0.0203934/step Wall: 216.771, 0.0204658/step, 2.797 hours remaining, 95.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 3875.5185 6544.1920 5326.2548 1199.6516 -44.2347 -1576.7891 0.0000 11310.9372 7136.0500 33771.5802 296.7298 26635.5302 33826.2423 297.5203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.000 seconds, 95.910 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10100 0 0 0 0 0 0 0 0 0 GPRESSURE: 10100 0 0 0 0 0 0 0 0 0 PRESSAVG: 10100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10100 0 0 0 0 0 0 0 0 0 ENERGY: 10100 3871.7205 6534.7485 5293.6380 1165.1322 -44.9718 -1540.6346 0.0000 11309.4939 7225.6521 33814.7787 300.4556 26589.1266 33874.8836 298.5695 PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 PRESSAVG: 10200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10200 0 0 0 0 0 0 0 0 0 ENERGY: 10200 3948.2715 6529.4850 5337.5484 1264.0867 -46.6990 -1557.6765 0.0000 11305.8308 7076.3632 33857.2101 294.2479 26780.8470 33919.9076 298.4260 PRESSURE: 10300 0 0 0 0 0 0 0 0 0 GPRESSURE: 10300 0 0 0 0 0 0 0 0 0 PRESSAVG: 10300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10300 0 0 0 0 0 0 0 0 0 ENERGY: 10300 3926.4821 6500.2748 5336.8355 1213.5574 -47.6425 -1525.3037 0.0000 11302.8455 7134.1814 33841.2304 296.6521 26707.0491 33900.5929 299.2460 PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 ENERGY: 10400 3873.4577 6519.6624 5347.6368 1187.6354 -46.6662 -1604.1343 0.0000 11308.4063 7226.7501 33812.7481 300.5012 26585.9980 33876.1048 297.9057 PRESSURE: 10500 0 0 0 0 0 0 0 0 0 GPRESSURE: 10500 0 0 0 0 0 0 0 0 0 PRESSAVG: 10500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10500 0 0 0 0 0 0 0 0 0 ENERGY: 10500 3976.9791 6428.1801 5364.3310 1160.5925 -48.9669 -1551.3925 0.0000 11310.0836 7194.5291 33834.3360 299.1614 26639.8069 33892.6303 298.0714 PRESSURE: 10600 0 0 0 0 0 0 0 0 0 GPRESSURE: 10600 0 0 0 0 0 0 0 0 0 PRESSAVG: 10600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10600 0 0 0 0 0 0 0 0 0 ENERGY: 10600 3905.2354 6447.4983 5331.6780 1230.8932 -46.1219 -1552.6319 0.0000 11303.0207 7277.5289 33897.1007 302.6127 26619.5717 33959.5687 300.1729 PRESSURE: 10700 0 0 0 0 0 0 0 0 0 GPRESSURE: 10700 0 0 0 0 0 0 0 0 0 PRESSAVG: 10700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10700 0 0 0 0 0 0 0 0 0 ENERGY: 10700 3956.5197 6469.1868 5326.5634 1231.4734 -46.3589 -1573.8920 0.0000 11317.1460 7148.2315 33828.8700 297.2363 26680.6384 33887.4336 299.0738 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 4011.4330 6390.8589 5358.2499 1200.2898 -48.6297 -1601.9985 0.0000 11321.6045 7200.9365 33832.7445 299.4279 26631.8080 33887.9203 298.7646 PRESSURE: 10900 0 0 0 0 0 0 0 0 0 GPRESSURE: 10900 0 0 0 0 0 0 0 0 0 PRESSAVG: 10900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10900 0 0 0 0 0 0 0 0 0 ENERGY: 10900 4009.1799 6468.3040 5316.0792 1218.8073 -47.8078 -1626.5800 0.0000 11308.4749 7135.8487 33782.3062 296.7214 26646.4575 33845.5255 298.3259 PRESSURE: 11000 0 0 0 0 0 0 0 0 0 GPRESSURE: 11000 0 0 0 0 0 0 0 0 0 PRESSAVG: 11000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11000 0 0 0 0 0 0 0 0 0 TIMING: 11000 CPU: 236.08, 0.0203808/step Wall: 237.22, 0.0204487/step, 2.78897 hours remaining, 95.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 3980.4681 6492.4677 5342.4047 1172.1889 -47.5151 -1595.1716 0.0000 11300.4550 7207.0765 33852.3743 299.6832 26645.2977 33917.5609 298.4875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 0 0 0 0 0 0 0 0 0 GPRESSURE: 11100 0 0 0 0 0 0 0 0 0 PRESSAVG: 11100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11100 0 0 0 0 0 0 0 0 0 ENERGY: 11100 3913.6441 6432.2364 5346.0457 1242.3571 -46.9121 -1515.1727 0.0000 11305.5926 7215.2692 33893.0603 300.0239 26677.7911 33951.5534 298.7123 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 4007.9777 6472.9398 5349.1450 1217.5099 -48.2939 -1594.6262 0.0000 11307.4169 7162.2849 33874.3541 297.8207 26712.0692 33936.6286 300.0338 PRESSURE: 11300 0 0 0 0 0 0 0 0 0 GPRESSURE: 11300 0 0 0 0 0 0 0 0 0 PRESSAVG: 11300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11300 0 0 0 0 0 0 0 0 0 ENERGY: 11300 3968.7484 6445.0104 5313.1287 1229.3414 -46.1213 -1493.5772 0.0000 11313.9877 7258.0793 33988.5974 301.8040 26730.5181 34047.3223 300.4674 PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 PRESSAVG: 11400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11400 0 0 0 0 0 0 0 0 0 ENERGY: 11400 4011.8390 6397.3241 5350.8391 1243.7944 -49.4953 -1586.0155 0.0000 11310.9264 7304.9365 33984.1488 303.7524 26679.2123 34041.1974 301.4595 PRESSURE: 11500 0 0 0 0 0 0 0 0 0 GPRESSURE: 11500 0 0 0 0 0 0 0 0 0 PRESSAVG: 11500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11500 0 0 0 0 0 0 0 0 0 ENERGY: 11500 3968.1182 6508.3114 5304.0700 1246.7042 -47.1022 -1510.1404 0.0000 11309.5026 7233.5667 34013.0304 300.7847 26779.4637 34077.7003 301.5536 PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 ENERGY: 11600 4027.4441 6428.4361 5305.3323 1208.0769 -48.0455 -1572.7892 0.0000 11307.9797 7213.3604 33869.7949 299.9445 26656.4345 33929.3474 301.3367 PRESSURE: 11700 0 0 0 0 0 0 0 0 0 GPRESSURE: 11700 0 0 0 0 0 0 0 0 0 PRESSAVG: 11700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11700 0 0 0 0 0 0 0 0 0 ENERGY: 11700 3853.3253 6511.4319 5275.6276 1192.3696 -48.7528 -1541.9020 0.0000 11303.9956 7245.6780 33791.7731 301.2883 26546.0951 33854.5808 298.7820 PRESSURE: 11800 0 0 0 0 0 0 0 0 0 GPRESSURE: 11800 0 0 0 0 0 0 0 0 0 PRESSAVG: 11800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11800 0 0 0 0 0 0 0 0 0 ENERGY: 11800 3964.1975 6471.0837 5337.3702 1199.2071 -48.8781 -1565.9326 0.0000 11307.7839 7180.5169 33845.3487 298.5788 26664.8317 33905.4400 299.0523 PRESSURE: 11900 0 0 0 0 0 0 0 0 0 GPRESSURE: 11900 0 0 0 0 0 0 0 0 0 PRESSAVG: 11900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11900 0 0 0 0 0 0 0 0 0 ENERGY: 11900 3928.0724 6507.5990 5304.5042 1213.1762 -47.3866 -1571.7907 0.0000 11304.8065 7203.9405 33842.9213 299.5528 26638.9808 33909.6571 298.6025 PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 255.74, 0.0196597/step Wall: 256.998, 0.019778/step, 2.69201 hours remaining, 96.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 3962.0417 6494.7583 5276.0894 1230.4503 -46.1062 -1519.7903 0.0000 11306.5310 7114.0735 33818.0476 295.8159 26703.9741 33879.9871 297.8235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12100 0 0 0 0 0 0 0 0 0 GPRESSURE: 12100 0 0 0 0 0 0 0 0 0 PRESSAVG: 12100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12100 0 0 0 0 0 0 0 0 0 ENERGY: 12100 3968.5644 6516.5647 5340.6482 1211.7226 -48.4962 -1605.1383 0.0000 11311.0546 7160.3983 33855.3183 297.7422 26694.9200 33919.2128 298.3436 PRESSURE: 12200 0 0 0 0 0 0 0 0 0 GPRESSURE: 12200 0 0 0 0 0 0 0 0 0 PRESSAVG: 12200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12200 0 0 0 0 0 0 0 0 0 ENERGY: 12200 3962.4980 6542.2910 5360.3934 1189.6249 -47.9353 -1582.5296 0.0000 11311.9896 7170.6330 33906.9651 298.1678 26736.3321 33970.9207 298.4661 LDB: ============= START OF LOAD BALANCING ============== 262.885 LDB: ============== END OF LOAD BALANCING =============== 262.889 LDB: =============== DONE WITH MIGRATION ================ 262.89 PRESSURE: 12300 0 0 0 0 0 0 0 0 0 GPRESSURE: 12300 0 0 0 0 0 0 0 0 0 PRESSAVG: 12300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12300 0 0 0 0 0 0 0 0 0 ENERGY: 12300 3980.9256 6493.0449 5287.5614 1186.0736 -49.7817 -1533.4536 0.0000 11301.5090 7205.7196 33871.5987 299.6268 26665.8791 33938.4920 300.1521 LDB: ============= START OF LOAD BALANCING ============== 264.817 LDB: ============== END OF LOAD BALANCING =============== 264.817 LDB: =============== DONE WITH MIGRATION ================ 264.818 PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 ENERGY: 12400 3940.1354 6466.9835 5258.1579 1211.4695 -47.1092 -1564.9466 0.0000 11303.6989 7207.2807 33775.6700 299.6917 26568.3893 33843.7194 299.4298 PRESSURE: 12500 0 0 0 0 0 0 0 0 0 GPRESSURE: 12500 0 0 0 0 0 0 0 0 0 PRESSAVG: 12500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12500 0 0 0 0 0 0 0 0 0 ENERGY: 12500 3906.6400 6462.4618 5323.7199 1242.3987 -48.9390 -1599.2748 0.0000 11303.5043 7230.7123 33821.2232 300.6660 26590.5109 33885.5563 298.0923 PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 PRESSAVG: 12600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12600 0 0 0 0 0 0 0 0 0 ENERGY: 12600 3933.8681 6451.6090 5351.4103 1261.5567 -48.6773 -1599.3084 0.0000 11294.0832 7190.9506 33835.4923 299.0126 26644.5417 33902.4887 297.7706 PRESSURE: 12700 0 0 0 0 0 0 0 0 0 GPRESSURE: 12700 0 0 0 0 0 0 0 0 0 PRESSAVG: 12700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12700 0 0 0 0 0 0 0 0 0 ENERGY: 12700 3968.1892 6373.0930 5333.1405 1222.2791 -49.7992 -1567.2368 0.0000 11295.2327 7308.2474 33883.1460 303.8900 26574.8986 33949.7666 299.7783 PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 ENERGY: 12800 3907.2500 6425.2491 5382.9430 1219.0810 -49.1400 -1582.5423 0.0000 11309.4890 7212.0906 33824.4205 299.8917 26612.3299 33884.6465 298.8654 PRESSURE: 12900 0 0 0 0 0 0 0 0 0 GPRESSURE: 12900 0 0 0 0 0 0 0 0 0 PRESSAVG: 12900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12900 0 0 0 0 0 0 0 0 0 ENERGY: 12900 3878.0362 6446.4159 5355.8899 1258.2579 -48.4732 -1532.2427 0.0000 11317.8159 7229.6057 33905.3055 300.6200 26675.6998 33969.2535 298.8717 PRESSURE: 13000 0 0 0 0 0 0 0 0 0 GPRESSURE: 13000 0 0 0 0 0 0 0 0 0 PRESSAVG: 13000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13000 0 0 0 0 0 0 0 0 0 TIMING: 13000 CPU: 274.819, 0.0190793/step Wall: 276.166, 0.0191681/step, 2.60367 hours remaining, 96.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 3917.1243 6448.6350 5357.5537 1227.7868 -46.5766 -1527.0066 0.0000 11321.3566 7257.2775 33956.1507 301.7706 26698.8732 34016.9166 300.6197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13100 0 0 0 0 0 0 0 0 0 GPRESSURE: 13100 0 0 0 0 0 0 0 0 0 PRESSAVG: 13100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13100 0 0 0 0 0 0 0 0 0 ENERGY: 13100 3972.1380 6441.2834 5350.0158 1239.6732 -47.1992 -1544.6353 0.0000 11318.4518 7209.0290 33938.7568 299.7644 26729.7278 34002.9935 301.7847 PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 ENERGY: 13200 3969.2670 6577.0533 5315.6475 1201.7692 -47.4758 -1589.0710 0.0000 11320.9669 7200.7797 33948.9367 299.4213 26748.1571 34009.4071 301.6866 PRESSURE: 13300 0 0 0 0 0 0 0 0 0 GPRESSURE: 13300 0 0 0 0 0 0 0 0 0 PRESSAVG: 13300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13300 0 0 0 0 0 0 0 0 0 ENERGY: 13300 4019.4850 6495.1869 5270.8692 1233.0626 -47.9703 -1551.2802 0.0000 11320.9207 7241.0061 33981.2800 301.0940 26740.2739 34050.2573 301.3423 PRESSURE: 13400 0 0 0 0 0 0 0 0 0 GPRESSURE: 13400 0 0 0 0 0 0 0 0 0 PRESSAVG: 13400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13400 0 0 0 0 0 0 0 0 0 ENERGY: 13400 4019.6233 6362.9463 5324.1123 1277.0727 -45.5675 -1534.8035 0.0000 11316.1444 7287.3972 34006.9250 303.0231 26719.5279 34062.8050 302.3303 PRESSURE: 13500 0 0 0 0 0 0 0 0 0 GPRESSURE: 13500 0 0 0 0 0 0 0 0 0 PRESSAVG: 13500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13500 0 0 0 0 0 0 0 0 0 ENERGY: 13500 3933.3657 6447.0564 5326.1793 1243.5771 -45.6867 -1497.9132 0.0000 11314.9719 7178.5338 33900.0843 298.4963 26721.5505 33954.5041 302.5980 PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 ENERGY: 13600 3919.7295 6426.6067 5307.3644 1250.9302 -46.5896 -1619.8619 0.0000 11321.8134 7253.1421 33813.1349 301.5987 26559.9928 33880.9419 300.9090 PRESSURE: 13700 0 0 0 0 0 0 0 0 0 GPRESSURE: 13700 0 0 0 0 0 0 0 0 0 PRESSAVG: 13700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13700 0 0 0 0 0 0 0 0 0 ENERGY: 13700 3890.5918 6496.0212 5326.8296 1246.6040 -47.8923 -1597.5965 0.0000 11319.2657 7160.3192 33794.1427 297.7389 26633.8235 33850.8107 299.3990 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 ENERGY: 13800 3976.5469 6497.1578 5327.6812 1221.1197 -47.3832 -1581.1333 0.0000 11313.2417 7125.9627 33833.1936 296.3103 26707.2309 33892.4014 297.7000 PRESSURE: 13900 0 0 0 0 0 0 0 0 0 GPRESSURE: 13900 0 0 0 0 0 0 0 0 0 PRESSAVG: 13900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13900 0 0 0 0 0 0 0 0 0 ENERGY: 13900 3972.5385 6387.8222 5374.3648 1246.4813 -47.5131 -1538.2061 0.0000 11314.3848 7167.3581 33877.2305 298.0316 26709.8724 33935.0145 299.2259 PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 TIMING: 14000 CPU: 293.868, 0.0190494/step Wall: 295.284, 0.0191183/step, 2.59159 hours remaining, 96.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 4004.0942 6405.6812 5328.3018 1210.1163 -48.0862 -1561.0589 0.0000 11324.6132 7240.8973 33904.5589 301.0895 26663.6617 33969.9631 299.2547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14100 0 0 0 0 0 0 0 0 0 GPRESSURE: 14100 0 0 0 0 0 0 0 0 0 PRESSAVG: 14100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14100 0 0 0 0 0 0 0 0 0 ENERGY: 14100 3962.4768 6472.5554 5323.0761 1202.8589 -48.4006 -1574.2833 0.0000 11331.7525 7143.2441 33813.2799 297.0289 26670.0358 33871.8762 300.1005 PRESSURE: 14200 0 0 0 0 0 0 0 0 0 GPRESSURE: 14200 0 0 0 0 0 0 0 0 0 PRESSAVG: 14200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14200 0 0 0 0 0 0 0 0 0 ENERGY: 14200 3965.4154 6479.4107 5279.8596 1204.3944 -47.5473 -1569.0122 0.0000 11328.2740 7317.1775 33957.9721 304.2614 26640.7946 34014.6151 299.4824 PRESSURE: 14300 0 0 0 0 0 0 0 0 0 GPRESSURE: 14300 0 0 0 0 0 0 0 0 0 PRESSAVG: 14300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14300 0 0 0 0 0 0 0 0 0 ENERGY: 14300 3894.0815 6449.4236 5330.9446 1228.6458 -46.4073 -1548.5261 0.0000 11333.0719 7301.2874 33942.5214 303.6006 26641.2340 34009.0719 300.9897 PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 ENERGY: 14400 3941.9816 6493.6018 5294.7906 1179.3341 -45.3410 -1537.8771 0.0000 11330.2348 7214.5212 33871.2460 299.9927 26656.7248 33931.2466 300.6496 PRESSURE: 14500 0 0 0 0 0 0 0 0 0 GPRESSURE: 14500 0 0 0 0 0 0 0 0 0 PRESSAVG: 14500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14500 0 0 0 0 0 0 0 0 0 ENERGY: 14500 3943.9238 6467.1583 5272.5988 1240.4640 -45.2284 -1585.7517 0.0000 11327.2744 7260.3042 33880.7435 301.8965 26620.4393 33942.5990 299.9734 PRESSURE: 14600 0 0 0 0 0 0 0 0 0 GPRESSURE: 14600 0 0 0 0 0 0 0 0 0 PRESSAVG: 14600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14600 0 0 0 0 0 0 0 0 0 ENERGY: 14600 3974.3629 6494.0663 5345.5685 1211.7277 -45.6960 -1552.2373 0.0000 11324.0506 7169.1268 33920.9696 298.1052 26751.8428 33985.3756 300.2007 PRESSURE: 14700 0 0 0 0 0 0 0 0 0 GPRESSURE: 14700 0 0 0 0 0 0 0 0 0 PRESSAVG: 14700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14700 0 0 0 0 0 0 0 0 0 ENERGY: 14700 3937.0907 6544.7611 5302.3744 1189.7448 -45.2140 -1520.6049 0.0000 11321.5342 7142.5014 33872.1876 296.9980 26729.6863 33932.3263 300.5738 PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 ENERGY: 14800 3899.2321 6502.1552 5293.4601 1239.3499 -46.0921 -1569.0853 0.0000 11315.5996 7272.0426 33906.6620 302.3846 26634.6194 33972.4464 300.5200 PRESSURE: 14900 0 0 0 0 0 0 0 0 0 GPRESSURE: 14900 0 0 0 0 0 0 0 0 0 PRESSAVG: 14900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14900 0 0 0 0 0 0 0 0 0 ENERGY: 14900 3965.4411 6460.3741 5307.8558 1189.6864 -45.0845 -1567.4075 0.0000 11318.7062 7257.7261 33887.2977 301.7893 26629.5716 33943.4853 300.5968 PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 PRESSAVG: 15000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15000 0 0 0 0 0 0 0 0 0 TIMING: 15000 CPU: 312.925, 0.0190572/step Wall: 314.407, 0.0191225/step, 2.58685 hours remaining, 96.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 3957.1553 6445.3491 5342.6087 1220.4728 -46.5690 -1561.8534 0.0000 11329.4429 7290.5990 33977.2052 303.1562 26686.6063 34038.5160 302.1848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15100 0 0 0 0 0 0 0 0 0 GPRESSURE: 15100 0 0 0 0 0 0 0 0 0 PRESSAVG: 15100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15100 0 0 0 0 0 0 0 0 0 ENERGY: 15100 3923.4433 6510.0215 5359.1419 1161.0562 -47.6490 -1571.4381 0.0000 11335.2739 7316.7155 33986.5653 304.2422 26669.8497 34053.4657 301.6128 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 3879.4088 6439.8131 5318.3078 1244.0853 -46.5571 -1524.0734 0.0000 11335.9419 7273.6867 33920.6131 302.4530 26646.9265 33983.0244 300.5183 PRESSURE: 15300 0 0 0 0 0 0 0 0 0 GPRESSURE: 15300 0 0 0 0 0 0 0 0 0 PRESSAVG: 15300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15300 0 0 0 0 0 0 0 0 0 ENERGY: 15300 3969.5564 6504.2427 5308.1491 1194.1447 -46.1957 -1580.6496 0.0000 11350.7123 7270.1258 33970.0857 302.3049 26699.9598 34029.9481 299.8989 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 ENERGY: 15400 3890.3146 6414.6768 5315.2495 1207.6529 -47.0027 -1508.1005 0.0000 11346.7455 7221.1144 33840.6505 300.2669 26619.5361 33903.7880 300.9831 PRESSURE: 15500 0 0 0 0 0 0 0 0 0 GPRESSURE: 15500 0 0 0 0 0 0 0 0 0 PRESSAVG: 15500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15500 0 0 0 0 0 0 0 0 0 ENERGY: 15500 3926.5041 6526.0460 5300.1085 1214.9367 -45.8878 -1572.5858 0.0000 11338.2794 7175.2379 33862.6391 298.3593 26687.4012 33923.9536 298.5668 PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 ENERGY: 15600 3892.7647 6475.0511 5357.6824 1221.2068 -45.4568 -1525.5381 0.0000 11347.2408 7137.7492 33860.7001 296.8004 26722.9509 33922.4445 299.9081 PRESSURE: 15700 0 0 0 0 0 0 0 0 0 GPRESSURE: 15700 0 0 0 0 0 0 0 0 0 PRESSAVG: 15700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15700 0 0 0 0 0 0 0 0 0 ENERGY: 15700 3874.7277 6499.0859 5311.8248 1176.0559 -46.5503 -1586.4471 0.0000 11348.7773 7194.2587 33771.7329 299.1502 26577.4742 33839.3482 300.0564 PRESSURE: 15800 0 0 0 0 0 0 0 0 0 GPRESSURE: 15800 0 0 0 0 0 0 0 0 0 PRESSAVG: 15800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15800 0 0 0 0 0 0 0 0 0 ENERGY: 15800 3944.7370 6411.2408 5287.5161 1221.8337 -47.5278 -1548.4071 0.0000 11341.7166 7186.6715 33797.7807 298.8347 26611.1092 33861.3948 298.0812 PRESSURE: 15900 0 0 0 0 0 0 0 0 0 GPRESSURE: 15900 0 0 0 0 0 0 0 0 0 PRESSAVG: 15900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15900 0 0 0 0 0 0 0 0 0 ENERGY: 15900 3950.7307 6415.9832 5303.1329 1225.1554 -46.2837 -1579.4082 0.0000 11344.7339 7144.2770 33758.3212 297.0719 26614.0442 33819.1020 298.7651 PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 331.961, 0.019035/step Wall: 333.549, 0.0191427/step, 2.58426 hours remaining, 96.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 3913.9684 6429.2414 5283.7855 1205.5295 -47.3490 -1554.3484 0.0000 11349.6033 7205.0053 33785.4359 299.5971 26580.4306 33849.8561 297.9850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16100 0 0 0 0 0 0 0 0 0 GPRESSURE: 16100 0 0 0 0 0 0 0 0 0 PRESSAVG: 16100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16100 0 0 0 0 0 0 0 0 0 ENERGY: 16100 3944.0666 6351.0224 5319.0775 1216.4524 -45.9700 -1521.7427 0.0000 11346.7269 7186.5664 33796.1993 298.8303 26609.6329 33861.8766 298.7437 PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 PRESSAVG: 16200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16200 0 0 0 0 0 0 0 0 0 ENERGY: 16200 3953.1218 6354.6265 5295.5698 1213.1465 -46.2070 -1548.8109 0.0000 11350.8094 7216.6090 33788.8651 300.0796 26572.2561 33848.6888 298.3631 LDB: ============= START OF LOAD BALANCING ============== 339.403 LDB: ============== END OF LOAD BALANCING =============== 339.407 LDB: =============== DONE WITH MIGRATION ================ 339.408 PRESSURE: 16300 0 0 0 0 0 0 0 0 0 GPRESSURE: 16300 0 0 0 0 0 0 0 0 0 PRESSAVG: 16300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16300 0 0 0 0 0 0 0 0 0 ENERGY: 16300 3991.7744 6498.7546 5309.4059 1249.4723 -45.5856 -1642.6347 0.0000 11355.7102 7121.2437 33838.1406 296.1141 26716.8969 33901.9121 298.3761 LDB: ============= START OF LOAD BALANCING ============== 341.329 LDB: ============== END OF LOAD BALANCING =============== 341.329 LDB: =============== DONE WITH MIGRATION ================ 341.33 PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 ENERGY: 16400 3921.6785 6484.4427 5289.1302 1209.8502 -44.1535 -1572.0554 0.0000 11339.2992 7211.2377 33839.4296 299.8562 26628.1919 33898.9499 299.2968 PRESSURE: 16500 0 0 0 0 0 0 0 0 0 GPRESSURE: 16500 0 0 0 0 0 0 0 0 0 PRESSAVG: 16500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16500 0 0 0 0 0 0 0 0 0 ENERGY: 16500 3966.8046 6399.8300 5277.1652 1235.7454 -44.3457 -1597.9260 0.0000 11335.9337 7167.8639 33741.0712 298.0527 26573.2073 33803.3544 298.5804 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 ENERGY: 16600 3993.2247 6358.4316 5349.7245 1237.6248 -44.0985 -1629.5007 0.0000 11338.6181 7148.5436 33752.5680 297.2493 26604.0244 33815.2342 298.3734 PRESSURE: 16700 0 0 0 0 0 0 0 0 0 GPRESSURE: 16700 0 0 0 0 0 0 0 0 0 PRESSAVG: 16700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16700 0 0 0 0 0 0 0 0 0 ENERGY: 16700 3890.2875 6463.0705 5337.5163 1237.5083 -45.8510 -1541.0168 0.0000 11336.3414 7217.6165 33895.4726 300.1215 26677.8561 33951.4350 298.9959 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 3990.0192 6497.4633 5358.6221 1193.6245 -48.6449 -1558.6804 0.0000 11335.6986 7153.4252 33921.5275 297.4523 26768.1023 33983.6500 301.1483 PRESSURE: 16900 0 0 0 0 0 0 0 0 0 GPRESSURE: 16900 0 0 0 0 0 0 0 0 0 PRESSAVG: 16900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16900 0 0 0 0 0 0 0 0 0 ENERGY: 16900 3886.8671 6543.2489 5314.5905 1212.9312 -47.7727 -1519.0010 0.0000 11333.4853 7184.6964 33909.0458 298.7526 26724.3494 33969.6082 300.9149 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 TIMING: 17000 CPU: 350.992, 0.0190319/step Wall: 352.658, 0.0191088/step, 2.57438 hours remaining, 96.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 3898.6609 6554.4198 5327.0656 1215.2698 -47.2762 -1587.5443 0.0000 11345.2629 7193.3171 33899.1755 299.1110 26705.8584 33958.2958 299.5098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 4078.9910 6504.7973 5274.5635 1201.0856 -46.5878 -1584.6599 0.0000 11342.8092 7062.4088 33833.4077 293.6676 26770.9989 33894.1989 299.9647 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 3918.5939 6415.7914 5230.0310 1237.4834 -46.7168 -1492.1562 0.0000 11341.5763 7214.6875 33819.2906 299.9997 26604.6032 33882.4095 299.1475 PRESSURE: 17300 0 0 0 0 0 0 0 0 0 GPRESSURE: 17300 0 0 0 0 0 0 0 0 0 PRESSAVG: 17300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17300 0 0 0 0 0 0 0 0 0 ENERGY: 17300 3945.0536 6393.9098 5335.0672 1263.4792 -45.8237 -1524.4792 0.0000 11349.1004 7179.6599 33895.9672 298.5431 26716.3074 33958.4397 299.7598 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 ENERGY: 17400 3857.6706 6506.6429 5282.6030 1244.9084 -46.3144 -1557.4932 0.0000 11349.0810 7351.1727 33988.2710 305.6750 26637.0983 34052.5319 302.1518 PRESSURE: 17500 0 0 0 0 0 0 0 0 0 GPRESSURE: 17500 0 0 0 0 0 0 0 0 0 PRESSAVG: 17500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17500 0 0 0 0 0 0 0 0 0 ENERGY: 17500 3955.5959 6384.6292 5296.7858 1261.0188 -44.7242 -1465.9331 0.0000 11337.3802 7223.7296 33948.4824 300.3757 26724.7528 34002.5169 302.6174 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 3881.6495 6493.9544 5319.3793 1217.4964 -44.7538 -1536.8917 0.0000 11327.4471 7281.9544 33940.2357 302.7967 26658.2812 34006.9932 301.8233 PRESSURE: 17700 0 0 0 0 0 0 0 0 0 GPRESSURE: 17700 0 0 0 0 0 0 0 0 0 PRESSAVG: 17700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17700 0 0 0 0 0 0 0 0 0 ENERGY: 17700 3979.8536 6422.2231 5299.9154 1261.7146 -44.3476 -1611.2173 0.0000 11336.7155 7249.4447 33894.3020 301.4449 26644.8573 33955.3006 301.3862 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 ENERGY: 17800 3920.4480 6425.2918 5340.1270 1229.8433 -43.4289 -1544.1915 0.0000 11345.0028 7183.0392 33856.1316 298.6837 26673.0924 33917.4264 300.1541 PRESSURE: 17900 0 0 0 0 0 0 0 0 0 GPRESSURE: 17900 0 0 0 0 0 0 0 0 0 PRESSAVG: 17900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17900 0 0 0 0 0 0 0 0 0 ENERGY: 17900 3971.3091 6436.9690 5313.2423 1196.3815 -45.0815 -1560.1255 0.0000 11350.9634 7199.1236 33862.7818 299.3525 26663.6582 33925.4946 300.1967 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 370.025, 0.0190328/step Wall: 371.759, 0.0191013/step, 2.56806 hours remaining, 96.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 3979.1204 6412.3803 5294.8804 1241.9132 -46.1669 -1543.8884 0.0000 11351.7023 7244.8688 33934.8101 301.2547 26689.9413 33992.7435 301.2986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 3964.6279 6456.9794 5314.1138 1222.0740 -45.5451 -1586.9249 0.0000 11341.5318 7247.2768 33914.1337 301.3548 26666.8569 33978.8070 301.5635 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 ENERGY: 18200 3966.2158 6365.4264 5334.2630 1231.9913 -46.7782 -1507.0719 0.0000 11333.5189 7177.7844 33855.3497 298.4652 26677.5653 33914.7178 300.2381 PRESSURE: 18300 0 0 0 0 0 0 0 0 0 GPRESSURE: 18300 0 0 0 0 0 0 0 0 0 PRESSAVG: 18300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18300 0 0 0 0 0 0 0 0 0 ENERGY: 18300 3939.7298 6466.9435 5346.4993 1217.2736 -46.4866 -1537.1135 0.0000 11340.5074 7171.6322 33898.9858 298.2093 26727.3535 33962.3281 300.4442 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 3947.7507 6498.3516 5306.3110 1192.5548 -48.2666 -1517.7651 0.0000 11342.7618 7213.4951 33935.1933 299.9501 26721.6982 33999.0835 301.8674 PRESSURE: 18500 0 0 0 0 0 0 0 0 0 GPRESSURE: 18500 0 0 0 0 0 0 0 0 0 PRESSAVG: 18500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18500 0 0 0 0 0 0 0 0 0 ENERGY: 18500 4026.6241 6388.7936 5290.9501 1218.6848 -47.7256 -1573.0240 0.0000 11338.5197 7300.0967 33942.9194 303.5511 26642.8227 34008.9257 302.3544 PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 PRESSAVG: 18600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18600 0 0 0 0 0 0 0 0 0 ENERGY: 18600 3931.0158 6509.3323 5293.3705 1197.1481 -48.2695 -1580.2478 0.0000 11344.9089 7349.5692 33996.8274 305.6083 26647.2582 34062.6343 301.2573 PRESSURE: 18700 0 0 0 0 0 0 0 0 0 GPRESSURE: 18700 0 0 0 0 0 0 0 0 0 PRESSAVG: 18700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18700 0 0 0 0 0 0 0 0 0 ENERGY: 18700 3970.1071 6442.2351 5283.9028 1256.4099 -46.8182 -1563.3728 0.0000 11349.1421 7305.8408 33997.4468 303.7900 26691.6060 34054.0822 303.6709 PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 ENERGY: 18800 3953.5301 6485.2764 5309.9998 1198.7815 -45.3112 -1542.1106 0.0000 11351.6500 7233.8458 33945.6618 300.7963 26711.8160 34010.9904 301.8373 PRESSURE: 18900 0 0 0 0 0 0 0 0 0 GPRESSURE: 18900 0 0 0 0 0 0 0 0 0 PRESSAVG: 18900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18900 0 0 0 0 0 0 0 0 0 ENERGY: 18900 3910.3786 6431.3258 5333.3609 1232.5857 -46.9740 -1568.1910 0.0000 11349.7138 7227.1935 33869.3931 300.5197 26642.1996 33931.0390 300.5325 PRESSURE: 19000 0 0 0 0 0 0 0 0 0 GPRESSURE: 19000 0 0 0 0 0 0 0 0 0 PRESSAVG: 19000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19000 0 0 0 0 0 0 0 0 0 TIMING: 19000 CPU: 389.039, 0.0190136/step Wall: 390.839, 0.0190794/step, 2.55982 hours remaining, 96.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 3957.8215 6494.2303 5305.7255 1272.1812 -48.3574 -1587.4802 0.0000 11356.6450 7241.8204 33992.5863 301.1279 26750.7659 34056.3101 299.7212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19100 0 0 0 0 0 0 0 0 0 GPRESSURE: 19100 0 0 0 0 0 0 0 0 0 PRESSAVG: 19100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19100 0 0 0 0 0 0 0 0 0 ENERGY: 19100 3939.6200 6401.5124 5282.6738 1229.1871 -49.3417 -1488.5292 0.0000 11345.9055 7223.1025 33884.1304 300.3496 26661.0279 33947.8491 301.0237 PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 ENERGY: 19200 4015.6117 6394.0894 5261.3037 1239.3831 -47.9498 -1590.2442 0.0000 11347.8674 7231.5946 33851.6560 300.7027 26620.0614 33918.7191 299.8017 PRESSURE: 19300 0 0 0 0 0 0 0 0 0 GPRESSURE: 19300 0 0 0 0 0 0 0 0 0 PRESSAVG: 19300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19300 0 0 0 0 0 0 0 0 0 ENERGY: 19300 3914.6552 6498.6855 5324.8019 1185.9668 -47.6692 -1575.0507 0.0000 11349.9982 7217.6653 33869.0532 300.1235 26651.3878 33925.0684 301.5792 PRESSURE: 19400 0 0 0 0 0 0 0 0 0 GPRESSURE: 19400 0 0 0 0 0 0 0 0 0 PRESSAVG: 19400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19400 0 0 0 0 0 0 0 0 0 ENERGY: 19400 3940.0177 6526.8971 5273.7962 1220.8328 -46.4500 -1572.4797 0.0000 11345.0277 7129.5063 33817.1481 296.4577 26687.6418 33878.1584 300.0968 PRESSURE: 19500 0 0 0 0 0 0 0 0 0 GPRESSURE: 19500 0 0 0 0 0 0 0 0 0 PRESSAVG: 19500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19500 0 0 0 0 0 0 0 0 0 ENERGY: 19500 3881.9369 6446.4120 5261.2242 1172.8787 -46.6761 -1562.2443 0.0000 11351.4515 7291.1039 33796.0868 303.1772 26504.9829 33855.5019 298.9565 PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 ENERGY: 19600 3993.5641 6370.9712 5267.1124 1212.0758 -47.5715 -1524.2957 0.0000 11351.3330 7196.8514 33820.0407 299.2580 26623.1893 33887.6378 298.9301 PRESSURE: 19700 0 0 0 0 0 0 0 0 0 GPRESSURE: 19700 0 0 0 0 0 0 0 0 0 PRESSAVG: 19700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19700 0 0 0 0 0 0 0 0 0 ENERGY: 19700 3947.8989 6402.3786 5330.4757 1170.8872 -49.1374 -1549.0030 0.0000 11354.5341 7171.1501 33779.1843 298.1893 26608.0341 33842.4331 298.1317 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 ENERGY: 19800 3766.5062 6485.1571 5282.9035 1205.7397 -46.2476 -1519.9455 0.0000 11352.2612 7112.3493 33638.7239 295.7443 26526.3747 33700.1909 295.6355 PRESSURE: 19900 0 0 0 0 0 0 0 0 0 GPRESSURE: 19900 0 0 0 0 0 0 0 0 0 PRESSAVG: 19900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0 ENERGY: 19900 3978.5341 6455.7980 5261.4599 1228.6115 -47.3872 -1519.2779 0.0000 11357.3461 7058.2552 33773.3397 293.4949 26715.0845 33830.2167 296.4256 PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 TIMING: 20000 CPU: 408.073, 0.0190342/step Wall: 410.017, 0.0191787/step, 2.56781 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 3979.6212 6421.0795 5311.4329 1199.0262 -47.1137 -1534.0043 0.0000 11360.5634 7174.5956 33865.2008 298.3326 26690.6052 33922.1563 298.1489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20100 0 0 0 0 0 0 0 0 0 GPRESSURE: 20100 0 0 0 0 0 0 0 0 0 PRESSAVG: 20100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20100 0 0 0 0 0 0 0 0 0 ENERGY: 20100 3960.5378 6482.1797 5291.4878 1182.2307 -48.0171 -1606.7023 0.0000 11356.8291 7187.3084 33805.8541 298.8612 26618.5458 33866.4525 300.7358 PRESSURE: 20200 0 0 0 0 0 0 0 0 0 GPRESSURE: 20200 0 0 0 0 0 0 0 0 0 PRESSAVG: 20200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20200 0 0 0 0 0 0 0 0 0 ENERGY: 20200 3976.1369 6435.8343 5256.9279 1229.9578 -46.2849 -1547.6562 0.0000 11351.1932 7134.8088 33790.9178 296.6782 26656.1091 33851.8096 299.4453 LDB: ============= START OF LOAD BALANCING ============== 415.877 LDB: ============== END OF LOAD BALANCING =============== 415.882 LDB: =============== DONE WITH MIGRATION ================ 415.883 PRESSURE: 20300 0 0 0 0 0 0 0 0 0 GPRESSURE: 20300 0 0 0 0 0 0 0 0 0 PRESSAVG: 20300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20300 0 0 0 0 0 0 0 0 0 ENERGY: 20300 3883.0464 6496.6951 5271.0041 1230.2485 -49.0337 -1537.4199 0.0000 11362.6745 7234.3255 33891.5404 300.8162 26657.2150 33954.6307 300.0192 LDB: ============= START OF LOAD BALANCING ============== 417.815 LDB: ============== END OF LOAD BALANCING =============== 417.815 LDB: =============== DONE WITH MIGRATION ================ 417.815 PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 ENERGY: 20400 3946.8639 6497.5708 5296.5034 1227.8508 -49.8470 -1485.5358 0.0000 11358.8453 7107.0649 33899.3163 295.5245 26792.2514 33957.1383 299.5928 PRESSURE: 20500 0 0 0 0 0 0 0 0 0 GPRESSURE: 20500 0 0 0 0 0 0 0 0 0 PRESSAVG: 20500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20500 0 0 0 0 0 0 0 0 0 ENERGY: 20500 3916.7195 6550.9345 5313.1753 1234.8379 -47.7362 -1628.1283 0.0000 11352.1634 7145.6875 33837.6536 297.1305 26691.9661 33901.9901 300.3180 PRESSURE: 20600 0 0 0 0 0 0 0 0 0 GPRESSURE: 20600 0 0 0 0 0 0 0 0 0 PRESSAVG: 20600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20600 0 0 0 0 0 0 0 0 0 ENERGY: 20600 3972.5755 6553.0579 5274.8296 1211.7351 -48.8614 -1615.2885 0.0000 11359.5187 7172.8184 33880.3853 298.2587 26707.5669 33941.9986 300.6104 PRESSURE: 20700 0 0 0 0 0 0 0 0 0 GPRESSURE: 20700 0 0 0 0 0 0 0 0 0 PRESSAVG: 20700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20700 0 0 0 0 0 0 0 0 0 ENERGY: 20700 3985.8701 6335.4683 5286.5484 1226.8619 -48.2730 -1554.1623 0.0000 11368.1838 7193.2329 33793.7301 299.1075 26600.4972 33854.6407 298.8979 PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 ENERGY: 20800 3926.3744 6457.8560 5301.1141 1180.6418 -48.1201 -1552.1076 0.0000 11367.8125 7257.9202 33891.4913 301.7974 26633.5711 33950.6002 300.3277 PRESSURE: 20900 0 0 0 0 0 0 0 0 0 GPRESSURE: 20900 0 0 0 0 0 0 0 0 0 PRESSAVG: 20900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20900 0 0 0 0 0 0 0 0 0 ENERGY: 20900 3902.0172 6458.3783 5315.5256 1228.0399 -47.6230 -1556.0251 0.0000 11370.9161 7211.2615 33882.4906 299.8572 26671.2290 33943.1938 300.6530 PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 PRESSAVG: 21000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21000 0 0 0 0 0 0 0 0 0 TIMING: 21000 CPU: 427.11, 0.0190368/step Wall: 429.131, 0.0191136/step, 2.55379 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 3924.8212 6291.7721 5317.1083 1232.6151 -45.7162 -1524.2449 0.0000 11374.6757 7244.9745 33816.0057 301.2590 26571.0312 33870.7431 299.6824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 0 0 0 0 0 0 0 0 0 GPRESSURE: 21100 0 0 0 0 0 0 0 0 0 PRESSAVG: 21100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21100 0 0 0 0 0 0 0 0 0 ENERGY: 21100 3905.5438 6451.3057 5243.7606 1223.1451 -44.7448 -1533.3827 0.0000 11371.7053 7121.6877 33739.0206 296.1326 26617.3329 33800.6613 297.4774 PRESSURE: 21200 0 0 0 0 0 0 0 0 0 GPRESSURE: 21200 0 0 0 0 0 0 0 0 0 PRESSAVG: 21200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21200 0 0 0 0 0 0 0 0 0 ENERGY: 21200 3953.2566 6449.3557 5254.1411 1181.9065 -45.7421 -1536.3266 0.0000 11360.5526 7104.5500 33721.6938 295.4199 26617.1438 33782.7122 296.0764 PRESSURE: 21300 0 0 0 0 0 0 0 0 0 GPRESSURE: 21300 0 0 0 0 0 0 0 0 0 PRESSAVG: 21300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21300 0 0 0 0 0 0 0 0 0 ENERGY: 21300 3906.8203 6494.6774 5279.0209 1216.4917 -45.5945 -1580.1385 0.0000 11360.0700 7016.6650 33648.0122 291.7655 26631.3472 33707.0970 296.8836 PRESSURE: 21400 0 0 0 0 0 0 0 0 0 GPRESSURE: 21400 0 0 0 0 0 0 0 0 0 PRESSAVG: 21400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21400 0 0 0 0 0 0 0 0 0 ENERGY: 21400 3870.5785 6503.4389 5291.0993 1224.1813 -45.6773 -1557.3788 0.0000 11361.6253 6958.4077 33606.2750 289.3431 26647.8673 33672.1693 295.2442 PRESSURE: 21500 0 0 0 0 0 0 0 0 0 GPRESSURE: 21500 0 0 0 0 0 0 0 0 0 PRESSAVG: 21500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21500 0 0 0 0 0 0 0 0 0 ENERGY: 21500 3878.1893 6517.6101 5293.9596 1181.2303 -46.6035 -1593.6865 0.0000 11360.8087 7041.2821 33632.7899 292.7892 26591.5078 33696.6472 295.2504 PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 ENERGY: 21600 3933.4750 6296.8828 5279.4041 1244.3996 -48.5904 -1573.3575 0.0000 11351.7218 7190.8515 33674.7870 299.0085 26483.9355 33734.2022 297.0374 PRESSURE: 21700 0 0 0 0 0 0 0 0 0 GPRESSURE: 21700 0 0 0 0 0 0 0 0 0 PRESSAVG: 21700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21700 0 0 0 0 0 0 0 0 0 ENERGY: 21700 3912.3037 6365.6698 5388.3577 1214.6774 -46.9549 -1559.1514 0.0000 11347.8490 7138.4737 33761.2252 296.8306 26622.7514 33817.7494 298.0130 PRESSURE: 21800 0 0 0 0 0 0 0 0 0 GPRESSURE: 21800 0 0 0 0 0 0 0 0 0 PRESSAVG: 21800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21800 0 0 0 0 0 0 0 0 0 ENERGY: 21800 3947.7099 6507.4765 5315.9504 1199.5752 -47.1225 -1574.4375 0.0000 11340.4884 7073.2749 33762.9153 294.1195 26689.6404 33821.2991 297.5072 PRESSURE: 21900 0 0 0 0 0 0 0 0 0 GPRESSURE: 21900 0 0 0 0 0 0 0 0 0 PRESSAVG: 21900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21900 0 0 0 0 0 0 0 0 0 ENERGY: 21900 3960.5321 6464.8797 5292.0254 1195.8421 -47.0799 -1570.0101 0.0000 11344.4255 7059.3883 33700.0030 293.5420 26640.6147 33759.0665 296.7897 PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 TIMING: 22000 CPU: 446.163, 0.0190533/step Wall: 448.248, 0.0191168/step, 2.5489 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 3867.7317 6307.4835 5340.2442 1274.9837 -48.8260 -1536.5753 0.0000 11345.9730 7163.9881 33715.0029 297.8915 26551.0148 33776.2216 296.7426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 0 0 0 0 0 0 0 0 0 GPRESSURE: 22100 0 0 0 0 0 0 0 0 0 PRESSAVG: 22100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22100 0 0 0 0 0 0 0 0 0 ENERGY: 22100 3847.0607 6473.9288 5305.3288 1228.4405 -47.4901 -1571.9383 0.0000 11356.3067 7162.9179 33754.5550 297.8470 26591.6370 33820.4441 297.9389 PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 PRESSAVG: 22200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22200 0 0 0 0 0 0 0 0 0 ENERGY: 22200 3879.1529 6419.5418 5270.8252 1212.0392 -45.7403 -1582.4018 0.0000 11351.1212 7181.7143 33686.2524 298.6286 26504.5380 33743.0147 297.3790 PRESSURE: 22300 0 0 0 0 0 0 0 0 0 GPRESSURE: 22300 0 0 0 0 0 0 0 0 0 PRESSAVG: 22300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22300 0 0 0 0 0 0 0 0 0 ENERGY: 22300 3922.1199 6481.3975 5275.2430 1217.8613 -46.7538 -1584.2187 0.0000 11351.7556 7087.6471 33705.0519 294.7171 26617.4048 33760.5828 296.4489 PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 ENERGY: 22400 3895.7769 6379.4313 5310.5396 1244.0485 -45.7241 -1586.7306 0.0000 11354.9727 7219.5593 33771.8737 300.2022 26552.3144 33832.0980 297.6095 PRESSURE: 22500 0 0 0 0 0 0 0 0 0 GPRESSURE: 22500 0 0 0 0 0 0 0 0 0 PRESSAVG: 22500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22500 0 0 0 0 0 0 0 0 0 ENERGY: 22500 3899.1217 6404.1497 5324.7712 1223.4549 -47.7369 -1555.7161 0.0000 11358.8128 7101.9309 33708.7883 295.3110 26606.8574 33771.3644 297.1716 PRESSURE: 22600 0 0 0 0 0 0 0 0 0 GPRESSURE: 22600 0 0 0 0 0 0 0 0 0 PRESSAVG: 22600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22600 0 0 0 0 0 0 0 0 0 ENERGY: 22600 3940.8717 6359.9096 5316.3973 1265.5186 -45.0272 -1541.7277 0.0000 11349.4125 7148.8396 33794.1944 297.2616 26645.3548 33853.7975 298.2185 PRESSURE: 22700 0 0 0 0 0 0 0 0 0 GPRESSURE: 22700 0 0 0 0 0 0 0 0 0 PRESSAVG: 22700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22700 0 0 0 0 0 0 0 0 0 ENERGY: 22700 3886.0813 6382.5262 5301.8540 1237.2305 -45.1044 -1517.6263 0.0000 11346.3314 7231.3263 33822.6190 300.6915 26591.2927 33886.1056 298.4746 PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 PRESSAVG: 22800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22800 0 0 0 0 0 0 0 0 0 ENERGY: 22800 3883.4097 6425.6441 5283.4233 1228.9743 -45.4340 -1554.4194 0.0000 11351.8145 7224.5278 33797.9402 300.4088 26573.4124 33855.6230 300.1864 PRESSURE: 22900 0 0 0 0 0 0 0 0 0 GPRESSURE: 22900 0 0 0 0 0 0 0 0 0 PRESSAVG: 22900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22900 0 0 0 0 0 0 0 0 0 ENERGY: 22900 3938.3236 6469.6383 5300.6570 1239.7205 -46.6471 -1597.0116 0.0000 11344.8642 7190.3485 33839.8934 298.9876 26649.5449 33901.7383 299.5987 PRESSURE: 23000 0 0 0 0 0 0 0 0 0 GPRESSURE: 23000 0 0 0 0 0 0 0 0 0 PRESSAVG: 23000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23000 0 0 0 0 0 0 0 0 0 TIMING: 23000 CPU: 465.2, 0.0190368/step Wall: 467.351, 0.019103/step, 2.54176 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 3934.5621 6419.1013 5281.2103 1242.7075 -48.1359 -1582.2337 0.0000 11346.1239 7239.6912 33833.0267 301.0394 26593.3355 33891.2677 300.0662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23100 0 0 0 0 0 0 0 0 0 GPRESSURE: 23100 0 0 0 0 0 0 0 0 0 PRESSAVG: 23100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23100 0 0 0 0 0 0 0 0 0 ENERGY: 23100 3909.6457 6397.8098 5354.9135 1205.6304 -47.2310 -1491.4531 0.0000 11351.9281 7175.1261 33856.3694 298.3546 26681.2432 33918.9523 300.5960 PRESSURE: 23200 0 0 0 0 0 0 0 0 0 GPRESSURE: 23200 0 0 0 0 0 0 0 0 0 PRESSAVG: 23200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23200 0 0 0 0 0 0 0 0 0 ENERGY: 23200 3904.1741 6409.1595 5297.1911 1220.2261 -45.7276 -1547.0871 0.0000 11358.1406 7278.8118 33874.8885 302.6661 26596.0767 33942.3963 300.5173 PRESSURE: 23300 0 0 0 0 0 0 0 0 0 GPRESSURE: 23300 0 0 0 0 0 0 0 0 0 PRESSAVG: 23300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23300 0 0 0 0 0 0 0 0 0 ENERGY: 23300 3956.7011 6490.9137 5296.1691 1223.9922 -45.7461 -1544.7289 0.0000 11342.6118 7084.4785 33804.3913 294.5853 26719.9129 33867.3914 300.1517 PRESSURE: 23400 0 0 0 0 0 0 0 0 0 GPRESSURE: 23400 0 0 0 0 0 0 0 0 0 PRESSAVG: 23400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23400 0 0 0 0 0 0 0 0 0 ENERGY: 23400 3983.0517 6448.4883 5257.3857 1209.3682 -45.8316 -1541.0696 0.0000 11361.0095 7152.7216 33825.1238 297.4230 26672.4022 33889.1386 298.9074 PRESSURE: 23500 0 0 0 0 0 0 0 0 0 GPRESSURE: 23500 0 0 0 0 0 0 0 0 0 PRESSAVG: 23500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23500 0 0 0 0 0 0 0 0 0 ENERGY: 23500 3937.7203 6394.7416 5315.4319 1219.5846 -46.8917 -1505.2224 0.0000 11364.2831 7164.4084 33844.0559 297.9090 26679.6475 33913.9960 299.6294 PRESSURE: 23600 0 0 0 0 0 0 0 0 0 GPRESSURE: 23600 0 0 0 0 0 0 0 0 0 PRESSAVG: 23600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23600 0 0 0 0 0 0 0 0 0 ENERGY: 23600 3917.2732 6403.9659 5274.9485 1265.9232 -45.9553 -1609.4052 0.0000 11370.2060 7172.4863 33749.4424 298.2449 26576.9561 33814.6252 299.0876 PRESSURE: 23700 0 0 0 0 0 0 0 0 0 GPRESSURE: 23700 0 0 0 0 0 0 0 0 0 PRESSAVG: 23700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23700 0 0 0 0 0 0 0 0 0 ENERGY: 23700 3888.0594 6385.1257 5293.1341 1231.4015 -46.4770 -1569.7911 0.0000 11362.6920 7270.8191 33814.9637 302.3337 26544.1446 33886.8861 298.5778 PRESSURE: 23800 0 0 0 0 0 0 0 0 0 GPRESSURE: 23800 0 0 0 0 0 0 0 0 0 PRESSAVG: 23800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23800 0 0 0 0 0 0 0 0 0 ENERGY: 23800 3875.5031 6404.6555 5329.6163 1221.2988 -46.1871 -1550.4712 0.0000 11355.0843 7175.3139 33764.8137 298.3624 26589.4998 33827.0133 299.9962 PRESSURE: 23900 0 0 0 0 0 0 0 0 0 GPRESSURE: 23900 0 0 0 0 0 0 0 0 0 PRESSAVG: 23900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23900 0 0 0 0 0 0 0 0 0 ENERGY: 23900 3924.9332 6383.3856 5318.9190 1247.7375 -49.0216 -1576.4773 0.0000 11351.9002 7205.7472 33807.1240 299.6279 26601.3768 33870.3912 298.2501 PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 484.195, 0.0189955/step Wall: 486.454, 0.0191029/step, 2.53644 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 3935.8842 6349.7732 5313.5651 1281.4549 -47.2841 -1495.9379 0.0000 11352.3758 7155.9160 33845.7472 297.5558 26689.8312 33903.9813 299.5406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 0 0 0 0 0 0 0 0 0 GPRESSURE: 24100 0 0 0 0 0 0 0 0 0 PRESSAVG: 24100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24100 0 0 0 0 0 0 0 0 0 ENERGY: 24100 3895.3083 6397.0374 5272.6980 1243.6820 -47.5537 -1560.9931 0.0000 11345.8019 7222.3105 33768.2912 300.3166 26545.9808 33835.4519 298.6582 PRESSURE: 24200 0 0 0 0 0 0 0 0 0 GPRESSURE: 24200 0 0 0 0 0 0 0 0 0 PRESSAVG: 24200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24200 0 0 0 0 0 0 0 0 0 ENERGY: 24200 3958.7889 6493.7103 5311.4186 1210.2460 -46.5485 -1591.4627 0.0000 11347.0108 7210.4443 33893.6077 299.8232 26683.1634 33954.3622 300.2869 LDB: ============= START OF LOAD BALANCING ============== 492.311 LDB: ============== END OF LOAD BALANCING =============== 492.317 LDB: =============== DONE WITH MIGRATION ================ 492.319 PRESSURE: 24300 0 0 0 0 0 0 0 0 0 GPRESSURE: 24300 0 0 0 0 0 0 0 0 0 PRESSAVG: 24300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24300 0 0 0 0 0 0 0 0 0 ENERGY: 24300 3869.0630 6448.8217 5247.6315 1218.7912 -47.8629 -1510.3849 0.0000 11350.0327 7284.6235 33860.7159 302.9077 26576.0924 33923.0161 299.9149 LDB: ============= START OF LOAD BALANCING ============== 494.237 LDB: ============== END OF LOAD BALANCING =============== 494.237 LDB: =============== DONE WITH MIGRATION ================ 494.238 PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 ENERGY: 24400 3895.0115 6504.6499 5299.9260 1226.4722 -47.1249 -1514.2377 0.0000 11355.2619 7195.3594 33915.3183 299.1960 26719.9588 33973.5818 300.9836 PRESSURE: 24500 0 0 0 0 0 0 0 0 0 GPRESSURE: 24500 0 0 0 0 0 0 0 0 0 PRESSAVG: 24500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24500 0 0 0 0 0 0 0 0 0 ENERGY: 24500 3848.9443 6494.6605 5262.2540 1175.8764 -46.8312 -1489.3819 0.0000 11364.5509 7275.5585 33885.6315 302.5308 26610.0730 33951.4629 300.7100 PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 PRESSAVG: 24600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24600 0 0 0 0 0 0 0 0 0 ENERGY: 24600 3944.3621 6464.2977 5253.4571 1232.9523 -47.3966 -1542.0264 0.0000 11360.1071 7116.7431 33782.4965 295.9270 26665.7534 33846.6117 299.3704 PRESSURE: 24700 0 0 0 0 0 0 0 0 0 GPRESSURE: 24700 0 0 0 0 0 0 0 0 0 PRESSAVG: 24700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24700 0 0 0 0 0 0 0 0 0 ENERGY: 24700 3829.1744 6418.0983 5230.7654 1205.3244 -46.0334 -1479.6467 0.0000 11358.6473 7233.4350 33749.7647 300.7792 26516.3297 33812.2388 297.7730 PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 ENERGY: 24800 3854.0333 6414.6950 5256.7816 1226.3902 -47.4659 -1534.6645 0.0000 11364.8160 7180.3261 33714.9118 298.5709 26534.5857 33777.3232 297.8660 PRESSURE: 24900 0 0 0 0 0 0 0 0 0 GPRESSURE: 24900 0 0 0 0 0 0 0 0 0 PRESSAVG: 24900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24900 0 0 0 0 0 0 0 0 0 ENERGY: 24900 3863.6735 6479.7036 5282.4925 1215.5073 -46.8132 -1535.6051 0.0000 11371.7845 7167.8065 33798.5497 298.0503 26630.7432 33860.1650 297.3913 PRESSURE: 25000 0 0 0 0 0 0 0 0 0 GPRESSURE: 25000 0 0 0 0 0 0 0 0 0 PRESSAVG: 25000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25000 0 0 0 0 0 0 0 0 0 TIMING: 25000 CPU: 503.173, 0.0189774/step Wall: 505.513, 0.0190595/step, 2.52539 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 3888.5255 6466.8363 5312.6247 1230.1822 -46.4686 -1554.3140 0.0000 11369.8013 7131.4910 33798.6786 296.5402 26667.1876 33853.5074 299.7928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 0 0 0 0 0 0 0 0 0 GPRESSURE: 25100 0 0 0 0 0 0 0 0 0 PRESSAVG: 25100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25100 0 0 0 0 0 0 0 0 0 ENERGY: 25100 3929.1003 6455.9619 5252.3963 1191.9293 -44.9254 -1540.2176 0.0000 11373.2085 7145.6962 33763.1496 297.1309 26617.4534 33825.1647 297.7891 PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 ENERGY: 25200 3885.6369 6393.8768 5296.2168 1234.7773 -44.3889 -1569.3326 0.0000 11381.3301 7234.5491 33812.6656 300.8255 26578.1165 33877.2092 298.0272 PRESSURE: 25300 0 0 0 0 0 0 0 0 0 GPRESSURE: 25300 0 0 0 0 0 0 0 0 0 PRESSAVG: 25300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25300 0 0 0 0 0 0 0 0 0 ENERGY: 25300 3978.0574 6333.2170 5317.9564 1244.8876 -46.0055 -1576.0041 0.0000 11384.4487 7141.6818 33778.2393 296.9640 26636.5575 33837.6717 298.9089 PRESSURE: 25400 0 0 0 0 0 0 0 0 0 GPRESSURE: 25400 0 0 0 0 0 0 0 0 0 PRESSAVG: 25400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25400 0 0 0 0 0 0 0 0 0 ENERGY: 25400 3876.3918 6496.5124 5308.0631 1252.8060 -46.8234 -1549.7458 0.0000 11385.6477 7160.2662 33883.1180 297.7367 26722.8519 33941.7598 298.9672 PRESSURE: 25500 0 0 0 0 0 0 0 0 0 GPRESSURE: 25500 0 0 0 0 0 0 0 0 0 PRESSAVG: 25500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25500 0 0 0 0 0 0 0 0 0 ENERGY: 25500 3919.0648 6468.0363 5270.4907 1228.4848 -47.2239 -1601.8745 0.0000 11380.1922 7211.7427 33828.9131 299.8772 26617.1704 33887.0441 299.2286 PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 ENERGY: 25600 3989.4431 6393.7925 5243.2078 1187.9921 -48.7344 -1473.8765 0.0000 11367.9742 7246.5566 33906.3554 301.3248 26659.7989 33966.9840 301.3324 PRESSURE: 25700 0 0 0 0 0 0 0 0 0 GPRESSURE: 25700 0 0 0 0 0 0 0 0 0 PRESSAVG: 25700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25700 0 0 0 0 0 0 0 0 0 ENERGY: 25700 3917.3672 6379.1617 5279.5561 1259.9140 -48.7582 -1483.7775 0.0000 11359.0724 7200.0625 33862.5982 299.3915 26662.5357 33924.9617 300.4531 PRESSURE: 25800 0 0 0 0 0 0 0 0 0 GPRESSURE: 25800 0 0 0 0 0 0 0 0 0 PRESSAVG: 25800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25800 0 0 0 0 0 0 0 0 0 ENERGY: 25800 3946.2607 6393.8414 5248.8408 1217.7148 -48.4403 -1562.8276 0.0000 11361.9622 7216.9680 33774.3198 300.0945 26557.3519 33844.3330 298.6454 PRESSURE: 25900 0 0 0 0 0 0 0 0 0 GPRESSURE: 25900 0 0 0 0 0 0 0 0 0 PRESSAVG: 25900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25900 0 0 0 0 0 0 0 0 0 ENERGY: 25900 3931.9466 6390.7512 5233.7288 1217.6537 -49.0597 -1515.8176 0.0000 11367.3466 7144.8984 33721.4480 297.0977 26576.5496 33774.0276 298.1875 PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 TIMING: 26000 CPU: 522.102, 0.0189294/step Wall: 524.518, 0.0190045/step, 2.51281 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 3856.2550 6404.8074 5296.6892 1206.6100 -47.3308 -1541.1126 0.0000 11376.8331 7180.0063 33732.7576 298.5576 26552.7514 33796.5661 297.9307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 0 0 0 0 0 0 0 0 0 GPRESSURE: 26100 0 0 0 0 0 0 0 0 0 PRESSAVG: 26100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26100 0 0 0 0 0 0 0 0 0 ENERGY: 26100 3918.7197 6353.1717 5338.9778 1236.2266 -47.9926 -1579.1984 0.0000 11377.4995 7229.3348 33826.7391 300.6087 26597.4043 33890.5096 298.2609 PRESSURE: 26200 0 0 0 0 0 0 0 0 0 GPRESSURE: 26200 0 0 0 0 0 0 0 0 0 PRESSAVG: 26200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26200 0 0 0 0 0 0 0 0 0 ENERGY: 26200 3996.5313 6429.1175 5332.5842 1198.8320 -47.1548 -1612.7632 0.0000 11368.3868 7104.8242 33770.3579 295.4313 26665.5337 33830.7387 297.5096 PRESSURE: 26300 0 0 0 0 0 0 0 0 0 GPRESSURE: 26300 0 0 0 0 0 0 0 0 0 PRESSAVG: 26300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26300 0 0 0 0 0 0 0 0 0 ENERGY: 26300 3880.7472 6314.9480 5297.7904 1237.8993 -47.3322 -1556.2337 0.0000 11368.9059 7261.7747 33758.4997 301.9576 26496.7250 33822.2205 298.1077 PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 ENERGY: 26400 3991.0836 6402.2390 5258.9103 1215.4698 -47.5851 -1560.9267 0.0000 11374.1328 7152.3225 33785.6462 297.4064 26633.3237 33846.1909 298.1772 PRESSURE: 26500 0 0 0 0 0 0 0 0 0 GPRESSURE: 26500 0 0 0 0 0 0 0 0 0 PRESSAVG: 26500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26500 0 0 0 0 0 0 0 0 0 ENERGY: 26500 3929.9388 6394.3553 5251.3205 1245.3805 -44.0256 -1573.1359 0.0000 11376.6477 7160.2915 33740.7728 297.7378 26580.4813 33797.3789 298.2056 PRESSURE: 26600 0 0 0 0 0 0 0 0 0 GPRESSURE: 26600 0 0 0 0 0 0 0 0 0 PRESSAVG: 26600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26600 0 0 0 0 0 0 0 0 0 ENERGY: 26600 3938.4012 6424.7837 5266.1679 1179.6399 -44.2839 -1542.0466 0.0000 11372.6880 7195.5904 33790.9406 299.2056 26595.3502 33849.7745 298.5347 PRESSURE: 26700 0 0 0 0 0 0 0 0 0 GPRESSURE: 26700 0 0 0 0 0 0 0 0 0 PRESSAVG: 26700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26700 0 0 0 0 0 0 0 0 0 ENERGY: 26700 3944.2260 6508.7286 5226.9951 1214.8066 -46.2409 -1564.7762 0.0000 11362.1589 7110.8394 33756.7376 295.6815 26645.8982 33815.6058 298.9912 PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 ENERGY: 26800 3989.4553 6455.3429 5275.6926 1232.7231 -47.9208 -1615.5478 0.0000 11359.4114 7089.0838 33738.2404 294.7768 26649.1567 33802.8703 298.0564 PRESSURE: 26900 0 0 0 0 0 0 0 0 0 GPRESSURE: 26900 0 0 0 0 0 0 0 0 0 PRESSAVG: 26900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26900 0 0 0 0 0 0 0 0 0 ENERGY: 26900 3938.5806 6534.3872 5251.9452 1232.4649 -48.2878 -1556.4682 0.0000 11359.3324 7175.6816 33887.6358 298.3777 26711.9542 33953.6760 299.1742 PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 PRESSAVG: 27000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27000 0 0 0 0 0 0 0 0 0 TIMING: 27000 CPU: 541.066, 0.0189638/step Wall: 543.612, 0.0190947/step, 2.51944 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 3946.5150 6365.8349 5333.5961 1210.7466 -49.5335 -1551.5125 0.0000 11363.0337 7232.0143 33850.6945 300.7201 26618.6803 33913.8362 299.4388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 0 0 0 0 0 0 0 0 0 GPRESSURE: 27100 0 0 0 0 0 0 0 0 0 PRESSAVG: 27100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27100 0 0 0 0 0 0 0 0 0 ENERGY: 27100 3939.8512 6335.7806 5325.7020 1245.8249 -47.7845 -1548.7117 0.0000 11364.5208 7202.7838 33817.9671 299.5047 26615.1833 33876.6250 299.4942 PRESSURE: 27200 0 0 0 0 0 0 0 0 0 GPRESSURE: 27200 0 0 0 0 0 0 0 0 0 PRESSAVG: 27200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27200 0 0 0 0 0 0 0 0 0 ENERGY: 27200 3954.3177 6410.9340 5298.7117 1213.8241 -47.8767 -1578.7395 0.0000 11369.8775 7234.5122 33855.5612 300.8240 26621.0489 33923.1561 299.2842 PRESSURE: 27300 0 0 0 0 0 0 0 0 0 GPRESSURE: 27300 0 0 0 0 0 0 0 0 0 PRESSAVG: 27300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27300 0 0 0 0 0 0 0 0 0 ENERGY: 27300 3975.2092 6434.9162 5307.9467 1193.7313 -46.6430 -1551.8413 0.0000 11370.7202 7100.4978 33784.5371 295.2514 26684.0392 33847.2058 300.0055 PRESSURE: 27400 0 0 0 0 0 0 0 0 0 GPRESSURE: 27400 0 0 0 0 0 0 0 0 0 PRESSAVG: 27400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27400 0 0 0 0 0 0 0 0 0 ENERGY: 27400 3977.1257 6575.2507 5235.5388 1205.4918 -46.3784 -1637.7395 0.0000 11361.9001 7170.5661 33841.7552 298.1650 26671.1892 33914.2004 297.5467 PRESSURE: 27500 0 0 0 0 0 0 0 0 0 GPRESSURE: 27500 0 0 0 0 0 0 0 0 0 PRESSAVG: 27500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27500 0 0 0 0 0 0 0 0 0 ENERGY: 27500 3963.2141 6333.9953 5298.1479 1255.5295 -47.8764 -1526.3012 0.0000 11358.8708 7144.5762 33780.1562 297.0843 26635.5800 33840.8385 298.2225 PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 ENERGY: 27600 3966.9781 6449.9298 5280.4442 1200.3298 -45.6891 -1562.1728 0.0000 11351.1316 7129.7765 33770.7280 296.4689 26640.9515 33830.8150 297.0237 PRESSURE: 27700 0 0 0 0 0 0 0 0 0 GPRESSURE: 27700 0 0 0 0 0 0 0 0 0 PRESSAVG: 27700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27700 0 0 0 0 0 0 0 0 0 ENERGY: 27700 3928.5912 6440.2722 5283.5426 1258.9178 -45.9246 -1583.5732 0.0000 11354.6904 7160.9150 33797.4314 297.7637 26636.5164 33859.2199 298.5466 PRESSURE: 27800 0 0 0 0 0 0 0 0 0 GPRESSURE: 27800 0 0 0 0 0 0 0 0 0 PRESSAVG: 27800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27800 0 0 0 0 0 0 0 0 0 ENERGY: 27800 3894.5680 6520.0294 5280.5242 1192.5864 -46.1821 -1595.0948 0.0000 11356.9207 7139.0008 33742.3527 296.8525 26603.3518 33798.1231 297.2531 PRESSURE: 27900 0 0 0 0 0 0 0 0 0 GPRESSURE: 27900 0 0 0 0 0 0 0 0 0 PRESSAVG: 27900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27900 0 0 0 0 0 0 0 0 0 ENERGY: 27900 3893.6049 6435.5369 5245.3807 1164.8118 -46.7501 -1546.0947 0.0000 11350.1021 7182.6502 33679.2418 298.6675 26496.5917 33748.3250 298.3080 PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 560.047, 0.0189814/step Wall: 562.686, 0.0190739/step, 2.51139 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 3927.8055 6412.1240 5276.7066 1215.3733 -49.3587 -1591.3672 0.0000 11348.8302 7077.3843 33617.4981 294.2903 26540.1137 33679.7014 295.8333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 0 0 0 0 0 0 0 0 0 GPRESSURE: 28100 0 0 0 0 0 0 0 0 0 PRESSAVG: 28100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28100 0 0 0 0 0 0 0 0 0 ENERGY: 28100 3856.8305 6419.5316 5279.5969 1259.2450 -47.9894 -1552.8144 0.0000 11353.6517 7044.0986 33612.1504 292.9063 26568.0518 33673.1843 295.5201 PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 PRESSAVG: 28200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28200 0 0 0 0 0 0 0 0 0 ENERGY: 28200 3870.0778 6409.6135 5295.2259 1217.9128 -47.1119 -1538.5435 0.0000 11358.8795 7197.2086 33763.2625 299.2729 26566.0540 33822.8214 297.3643 LDB: ============= START OF LOAD BALANCING ============== 568.534 LDB: ============== END OF LOAD BALANCING =============== 568.535 LDB: =============== DONE WITH MIGRATION ================ 568.535 PRESSURE: 28300 0 0 0 0 0 0 0 0 0 GPRESSURE: 28300 0 0 0 0 0 0 0 0 0 PRESSAVG: 28300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28300 0 0 0 0 0 0 0 0 0 ENERGY: 28300 3868.3991 6525.4096 5273.8424 1241.1368 -45.8714 -1536.8203 0.0000 11354.1791 7193.8646 33874.1400 299.1338 26680.2754 33932.9316 299.6392 LDB: ============= START OF LOAD BALANCING ============== 570.458 LDB: ============== END OF LOAD BALANCING =============== 570.458 LDB: =============== DONE WITH MIGRATION ================ 570.458 PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 ENERGY: 28400 3871.7728 6465.6851 5312.5994 1200.3202 -45.4234 -1534.1840 0.0000 11341.2672 7228.7852 33840.8226 300.5859 26612.0374 33913.6316 299.7812 PRESSURE: 28500 0 0 0 0 0 0 0 0 0 GPRESSURE: 28500 0 0 0 0 0 0 0 0 0 PRESSAVG: 28500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28500 0 0 0 0 0 0 0 0 0 ENERGY: 28500 3931.8357 6516.3264 5247.0875 1262.7443 -46.3194 -1560.8070 0.0000 11344.1408 7171.3579 33866.3662 298.1979 26695.0083 33931.0000 301.1383 PRESSURE: 28600 0 0 0 0 0 0 0 0 0 GPRESSURE: 28600 0 0 0 0 0 0 0 0 0 PRESSAVG: 28600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28600 0 0 0 0 0 0 0 0 0 ENERGY: 28600 3869.7680 6502.7481 5327.2194 1183.0325 -47.3520 -1532.9890 0.0000 11339.7124 7226.5642 33868.7036 300.4935 26642.1393 33930.7104 301.3389 PRESSURE: 28700 0 0 0 0 0 0 0 0 0 GPRESSURE: 28700 0 0 0 0 0 0 0 0 0 PRESSAVG: 28700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28700 0 0 0 0 0 0 0 0 0 ENERGY: 28700 3897.2228 6432.7785 5360.4871 1232.6191 -47.6060 -1502.4269 0.0000 11333.8175 7171.9678 33878.8599 298.2233 26706.8921 33936.0763 299.8960 PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 PRESSAVG: 28800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28800 0 0 0 0 0 0 0 0 0 ENERGY: 28800 3938.9516 6418.3576 5274.9235 1207.3227 -47.6386 -1560.5456 0.0000 11343.0567 7222.9622 33797.3901 300.3437 26574.4279 33859.9673 299.9493 PRESSURE: 28900 0 0 0 0 0 0 0 0 0 GPRESSURE: 28900 0 0 0 0 0 0 0 0 0 PRESSAVG: 28900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28900 0 0 0 0 0 0 0 0 0 ENERGY: 28900 3948.1132 6476.4412 5296.7887 1203.6423 -46.8143 -1542.9153 0.0000 11354.6668 7186.2715 33876.1941 298.8181 26689.9227 33941.1760 299.1405 PRESSURE: 29000 0 0 0 0 0 0 0 0 0 GPRESSURE: 29000 0 0 0 0 0 0 0 0 0 PRESSAVG: 29000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29000 0 0 0 0 0 0 0 0 0 TIMING: 29000 CPU: 579.057, 0.01901/step Wall: 581.764, 0.0190776/step, 2.50658 hours remaining, 96.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 3849.9341 6462.4877 5242.4921 1193.0612 -46.0219 -1490.8384 0.0000 11355.3620 7172.1272 33738.6040 298.2299 26566.4768 33799.0389 299.6331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 0 0 0 0 0 0 0 0 0 GPRESSURE: 29100 0 0 0 0 0 0 0 0 0 PRESSAVG: 29100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29100 0 0 0 0 0 0 0 0 0 ENERGY: 29100 3970.9565 6341.6560 5286.6240 1248.6882 -47.0559 -1594.9299 0.0000 11355.8583 7184.6948 33746.4921 298.7525 26561.7973 33810.8075 298.0620 PRESSURE: 29200 0 0 0 0 0 0 0 0 0 GPRESSURE: 29200 0 0 0 0 0 0 0 0 0 PRESSAVG: 29200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29200 0 0 0 0 0 0 0 0 0 ENERGY: 29200 3814.4169 6391.2811 5267.0214 1233.5394 -48.0458 -1521.7689 0.0000 11355.4915 7211.9146 33703.8502 299.8844 26491.9356 33771.6269 298.8203 PRESSURE: 29300 0 0 0 0 0 0 0 0 0 GPRESSURE: 29300 0 0 0 0 0 0 0 0 0 PRESSAVG: 29300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29300 0 0 0 0 0 0 0 0 0 ENERGY: 29300 3876.9377 6581.9958 5288.6708 1214.8391 -48.3417 -1628.3647 0.0000 11356.7873 7204.2060 33846.7304 299.5638 26642.5244 33903.0929 298.0353 PRESSURE: 29400 0 0 0 0 0 0 0 0 0 GPRESSURE: 29400 0 0 0 0 0 0 0 0 0 PRESSAVG: 29400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29400 0 0 0 0 0 0 0 0 0 ENERGY: 29400 3884.1998 6454.2235 5304.0168 1227.5574 -47.9686 -1569.8553 0.0000 11364.9792 7180.7188 33797.8717 298.5872 26617.1529 33857.0278 299.1941 PRESSURE: 29500 0 0 0 0 0 0 0 0 0 GPRESSURE: 29500 0 0 0 0 0 0 0 0 0 PRESSAVG: 29500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29500 0 0 0 0 0 0 0 0 0 ENERGY: 29500 3851.0227 6416.6441 5309.9913 1174.6763 -48.9984 -1534.3347 0.0000 11360.9432 7186.4992 33716.4438 298.8275 26529.9446 33781.0553 298.0928 PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 ENERGY: 29600 3833.2376 6469.9453 5310.8161 1208.0424 -49.7694 -1548.9881 0.0000 11364.2396 7189.5812 33777.1047 298.9557 26587.5235 33838.2455 298.1162 PRESSURE: 29700 0 0 0 0 0 0 0 0 0 GPRESSURE: 29700 0 0 0 0 0 0 0 0 0 PRESSAVG: 29700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29700 0 0 0 0 0 0 0 0 0 ENERGY: 29700 3938.5561 6336.0075 5282.2819 1198.8715 -47.5854 -1491.6369 0.0000 11353.0588 7220.7054 33790.2590 300.2499 26569.5536 33856.5867 299.2102 PRESSURE: 29800 0 0 0 0 0 0 0 0 0 GPRESSURE: 29800 0 0 0 0 0 0 0 0 0 PRESSAVG: 29800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29800 0 0 0 0 0 0 0 0 0 ENERGY: 29800 3915.1972 6503.1363 5232.9187 1239.9369 -47.0983 -1638.9637 0.0000 11354.0758 7136.5724 33695.7753 296.7515 26559.2029 33760.2106 297.5897 PRESSURE: 29900 0 0 0 0 0 0 0 0 0 GPRESSURE: 29900 0 0 0 0 0 0 0 0 0 PRESSAVG: 29900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29900 0 0 0 0 0 0 0 0 0 ENERGY: 29900 3920.4620 6426.4489 5282.8544 1187.8985 -46.3737 -1566.3996 0.0000 11353.0454 7162.4074 33720.3433 297.8258 26557.9360 33781.5400 298.4664 PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 TIMING: 30000 CPU: 598.054, 0.0189968/step Wall: 600.829, 0.0190655/step, 2.4997 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 3858.8038 6330.1945 5268.0999 1279.0891 -47.7924 -1494.1815 0.0000 11348.2364 7105.8928 33648.3426 295.4758 26542.4499 33709.8339 297.0243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 0 0 0 0 0 0 0 0 0 GPRESSURE: 30100 0 0 0 0 0 0 0 0 0 PRESSAVG: 30100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30100 0 0 0 0 0 0 0 0 0 ENERGY: 30100 3891.7476 6359.8573 5236.1479 1223.2391 -47.2021 -1574.6496 0.0000 11350.4391 7182.7019 33622.2812 298.6696 26439.5794 33690.5561 296.2733 PRESSURE: 30200 0 0 0 0 0 0 0 0 0 GPRESSURE: 30200 0 0 0 0 0 0 0 0 0 PRESSAVG: 30200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30200 0 0 0 0 0 0 0 0 0 ENERGY: 30200 3856.7432 6444.5348 5280.0417 1208.4105 -47.4982 -1600.0379 0.0000 11351.6073 7139.9266 33633.7280 296.8910 26493.8014 33698.0443 296.3416 PRESSURE: 30300 0 0 0 0 0 0 0 0 0 GPRESSURE: 30300 0 0 0 0 0 0 0 0 0 PRESSAVG: 30300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30300 0 0 0 0 0 0 0 0 0 ENERGY: 30300 3931.1056 6352.5309 5271.8203 1231.4773 -49.6143 -1627.5713 0.0000 11356.8853 7123.0667 33589.7005 296.1899 26466.6338 33653.7562 295.4223 PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 ENERGY: 30400 3907.4133 6427.7670 5296.2391 1193.0109 -50.2127 -1608.0329 0.0000 11362.5482 7148.1780 33676.9109 297.2341 26528.7329 33739.5019 296.7311 PRESSURE: 30500 0 0 0 0 0 0 0 0 0 GPRESSURE: 30500 0 0 0 0 0 0 0 0 0 PRESSAVG: 30500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30500 0 0 0 0 0 0 0 0 0 ENERGY: 30500 3913.8627 6377.3215 5272.9972 1244.4324 -49.3426 -1481.4842 0.0000 11356.4836 7045.0955 33679.3660 292.9477 26634.2705 33735.6876 296.8435 PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 PRESSAVG: 30600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30600 0 0 0 0 0 0 0 0 0 ENERGY: 30600 3932.5177 6447.7836 5268.0108 1196.5554 -47.3624 -1538.8931 0.0000 11356.9220 7083.5650 33699.0989 294.5474 26615.5339 33762.1157 296.2532 PRESSURE: 30700 0 0 0 0 0 0 0 0 0 GPRESSURE: 30700 0 0 0 0 0 0 0 0 0 PRESSAVG: 30700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30700 0 0 0 0 0 0 0 0 0 ENERGY: 30700 3952.3051 6357.9529 5247.0621 1263.3882 -46.5623 -1592.9252 0.0000 11355.1877 7169.0081 33705.4166 298.1002 26536.4085 33773.5037 298.2779 PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 ENERGY: 30800 3875.3896 6458.8508 5298.1184 1215.7408 -49.8183 -1599.4102 0.0000 11359.6801 7168.2816 33726.8327 298.0700 26558.5511 33788.0901 297.5852 PRESSURE: 30900 0 0 0 0 0 0 0 0 0 GPRESSURE: 30900 0 0 0 0 0 0 0 0 0 PRESSAVG: 30900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30900 0 0 0 0 0 0 0 0 0 ENERGY: 30900 3880.6337 6520.8250 5273.3827 1152.7269 -49.9079 -1549.6488 0.0000 11363.5032 7139.5242 33731.0388 296.8742 26591.5147 33794.7261 297.9820 PRESSURE: 31000 0 0 0 0 0 0 0 0 0 GPRESSURE: 31000 0 0 0 0 0 0 0 0 0 PRESSAVG: 31000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31000 0 0 0 0 0 0 0 0 0 TIMING: 31000 CPU: 617.017, 0.0189632/step Wall: 619.884, 0.0190544/step, 2.49296 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 3878.9772 6420.1982 5291.1633 1178.8339 -49.9091 -1480.5584 0.0000 11360.5215 7167.9864 33767.2130 298.0577 26599.2266 33828.9171 298.1148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 0 0 0 0 0 0 0 0 0 GPRESSURE: 31100 0 0 0 0 0 0 0 0 0 PRESSAVG: 31100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31100 0 0 0 0 0 0 0 0 0 ENERGY: 31100 3961.1037 6418.0596 5288.2257 1225.9865 -47.7915 -1583.1358 0.0000 11364.6472 7146.3688 33773.4642 297.1588 26627.0954 33840.2567 297.9112 PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 ENERGY: 31200 3927.3762 6485.1073 5277.4857 1174.5739 -46.9976 -1634.9558 0.0000 11369.2758 7212.9027 33764.7682 299.9254 26551.8656 33826.8958 298.5259 PRESSURE: 31300 0 0 0 0 0 0 0 0 0 GPRESSURE: 31300 0 0 0 0 0 0 0 0 0 PRESSAVG: 31300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31300 0 0 0 0 0 0 0 0 0 ENERGY: 31300 3912.5234 6423.7351 5323.2470 1189.5069 -47.0436 -1572.1105 0.0000 11369.7811 7135.7471 33735.3864 296.7172 26599.6393 33786.2995 297.6579 PRESSURE: 31400 0 0 0 0 0 0 0 0 0 GPRESSURE: 31400 0 0 0 0 0 0 0 0 0 PRESSAVG: 31400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31400 0 0 0 0 0 0 0 0 0 ENERGY: 31400 3866.4575 6419.5602 5277.1907 1235.2334 -48.0027 -1537.7975 0.0000 11373.4917 7199.1248 33785.2580 299.3525 26586.1332 33849.3135 298.6234 PRESSURE: 31500 0 0 0 0 0 0 0 0 0 GPRESSURE: 31500 0 0 0 0 0 0 0 0 0 PRESSAVG: 31500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31500 0 0 0 0 0 0 0 0 0 ENERGY: 31500 3954.6567 6432.5189 5314.3188 1175.9694 -49.1283 -1546.6040 0.0000 11365.1602 7145.3458 33792.2375 297.1163 26646.8918 33853.4227 299.2747 PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 ENERGY: 31600 3873.8659 6441.3949 5298.7089 1194.4741 -48.4488 -1546.7523 0.0000 11367.6031 7229.0329 33809.8787 300.5962 26580.8458 33869.2069 299.4565 PRESSURE: 31700 0 0 0 0 0 0 0 0 0 GPRESSURE: 31700 0 0 0 0 0 0 0 0 0 PRESSAVG: 31700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31700 0 0 0 0 0 0 0 0 0 ENERGY: 31700 3894.5802 6461.7982 5245.6195 1229.5139 -46.3190 -1538.7449 0.0000 11370.7606 7169.6124 33786.8209 298.1254 26617.2085 33845.3255 300.2969 PRESSURE: 31800 0 0 0 0 0 0 0 0 0 GPRESSURE: 31800 0 0 0 0 0 0 0 0 0 PRESSAVG: 31800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31800 0 0 0 0 0 0 0 0 0 ENERGY: 31800 3920.4415 6311.1959 5297.6702 1245.4156 -45.8045 -1530.3158 0.0000 11374.5018 7174.7366 33747.8414 298.3384 26573.1048 33809.5497 299.0579 PRESSURE: 31900 0 0 0 0 0 0 0 0 0 GPRESSURE: 31900 0 0 0 0 0 0 0 0 0 PRESSAVG: 31900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31900 0 0 0 0 0 0 0 0 0 ENERGY: 31900 3856.2827 6434.2362 5307.6321 1187.9178 -44.6859 -1540.5767 0.0000 11381.7503 7215.1261 33797.6825 300.0179 26582.5564 33860.8580 298.6478 PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 TIMING: 32000 CPU: 636, 0.0189826/step Wall: 638.957, 0.0190729/step, 2.49008 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 3950.2635 6396.9056 5335.8403 1206.5841 -45.9602 -1569.8197 0.0000 11393.1458 7170.9840 33837.9435 298.1824 26666.9595 33896.6341 299.4321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 0 0 0 0 0 0 0 0 0 GPRESSURE: 32100 0 0 0 0 0 0 0 0 0 PRESSAVG: 32100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32100 0 0 0 0 0 0 0 0 0 ENERGY: 32100 3918.5655 6505.3836 5265.6039 1211.1198 -45.6381 -1614.0666 0.0000 11387.1772 7115.1128 33743.2582 295.8592 26628.1454 33794.8920 298.9047 PRESSURE: 32200 0 0 0 0 0 0 0 0 0 GPRESSURE: 32200 0 0 0 0 0 0 0 0 0 PRESSAVG: 32200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32200 0 0 0 0 0 0 0 0 0 ENERGY: 32200 3898.0943 6416.7556 5315.9605 1203.0645 -45.7548 -1585.8008 0.0000 11383.8423 7102.4339 33688.5956 295.3320 26586.1617 33753.0031 297.9665 LDB: ============= START OF LOAD BALANCING ============== 644.797 LDB: ============== END OF LOAD BALANCING =============== 644.8 LDB: =============== DONE WITH MIGRATION ================ 644.801 PRESSURE: 32300 0 0 0 0 0 0 0 0 0 GPRESSURE: 32300 0 0 0 0 0 0 0 0 0 PRESSAVG: 32300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32300 0 0 0 0 0 0 0 0 0 ENERGY: 32300 3855.1695 6339.0957 5348.0866 1221.5056 -45.0042 -1546.7130 0.0000 11383.2598 7209.8454 33765.2455 299.7983 26555.4000 33823.2430 298.2508 LDB: ============= START OF LOAD BALANCING ============== 646.72 LDB: ============== END OF LOAD BALANCING =============== 646.72 LDB: =============== DONE WITH MIGRATION ================ 646.721 PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 ENERGY: 32400 3858.0294 6457.5836 5253.0683 1242.7285 -43.0917 -1536.4478 0.0000 11370.5020 7113.2324 33715.6048 295.7810 26602.3723 33775.6487 299.1391 PRESSURE: 32500 0 0 0 0 0 0 0 0 0 GPRESSURE: 32500 0 0 0 0 0 0 0 0 0 PRESSAVG: 32500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32500 0 0 0 0 0 0 0 0 0 ENERGY: 32500 3867.3724 6387.9795 5242.9230 1191.9951 -44.6858 -1499.3899 0.0000 11372.9567 7165.5253 33684.6761 297.9554 26519.1509 33743.4840 298.1873 PRESSURE: 32600 0 0 0 0 0 0 0 0 0 GPRESSURE: 32600 0 0 0 0 0 0 0 0 0 PRESSAVG: 32600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32600 0 0 0 0 0 0 0 0 0 ENERGY: 32600 3896.8048 6431.1872 5285.6555 1249.3397 -45.0591 -1543.0159 0.0000 11382.9560 7048.1347 33706.0029 293.0741 26657.8682 33761.1042 297.7500 PRESSURE: 32700 0 0 0 0 0 0 0 0 0 GPRESSURE: 32700 0 0 0 0 0 0 0 0 0 PRESSAVG: 32700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32700 0 0 0 0 0 0 0 0 0 ENERGY: 32700 3935.0072 6379.7229 5262.7610 1196.1134 -45.8592 -1616.5801 0.0000 11390.7091 7247.7108 33749.5852 301.3728 26501.8744 33816.4771 297.8219 PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 ENERGY: 32800 3962.9509 6406.7987 5250.0938 1212.8670 -46.4016 -1577.8525 0.0000 11383.3690 7196.3097 33788.1351 299.2355 26591.8254 33847.1711 298.2997 PRESSURE: 32900 0 0 0 0 0 0 0 0 0 GPRESSURE: 32900 0 0 0 0 0 0 0 0 0 PRESSAVG: 32900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32900 0 0 0 0 0 0 0 0 0 ENERGY: 32900 4001.8157 6418.7105 5265.0653 1197.9646 -46.0612 -1520.6904 0.0000 11379.1537 7113.3150 33809.2733 295.7844 26695.9583 33867.7343 299.2825 PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 PRESSAVG: 33000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33000 0 0 0 0 0 0 0 0 0 TIMING: 33000 CPU: 654.97, 0.0189703/step Wall: 657.999, 0.0190421/step, 2.48077 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 3898.5928 6397.8753 5257.6054 1190.1432 -45.7910 -1544.7043 0.0000 11384.9274 7287.2619 33825.9107 303.0174 26538.6488 33895.5009 300.1112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 0 0 0 0 0 0 0 0 0 GPRESSURE: 33100 0 0 0 0 0 0 0 0 0 PRESSAVG: 33100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33100 0 0 0 0 0 0 0 0 0 ENERGY: 33100 3940.6532 6419.3495 5281.7877 1203.1220 -45.4631 -1562.3306 0.0000 11383.6461 7192.8565 33813.6213 299.0919 26620.7648 33871.2872 300.8126 PRESSURE: 33200 0 0 0 0 0 0 0 0 0 GPRESSURE: 33200 0 0 0 0 0 0 0 0 0 PRESSAVG: 33200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33200 0 0 0 0 0 0 0 0 0 ENERGY: 33200 3843.8553 6381.9519 5293.4596 1214.9834 -45.6505 -1515.3674 0.0000 11381.4213 7207.3286 33761.9822 299.6937 26554.6536 33822.7498 299.1826 PRESSURE: 33300 0 0 0 0 0 0 0 0 0 GPRESSURE: 33300 0 0 0 0 0 0 0 0 0 PRESSAVG: 33300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33300 0 0 0 0 0 0 0 0 0 ENERGY: 33300 3951.5177 6353.2634 5274.0942 1242.1861 -47.7090 -1455.4130 0.0000 11372.3565 7064.3935 33754.6893 293.7502 26690.2959 33814.6676 297.5490 PRESSURE: 33400 0 0 0 0 0 0 0 0 0 GPRESSURE: 33400 0 0 0 0 0 0 0 0 0 PRESSAVG: 33400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33400 0 0 0 0 0 0 0 0 0 ENERGY: 33400 3912.0498 6402.2319 5243.3285 1150.0814 -46.8546 -1545.0735 0.0000 11371.1545 7217.5126 33704.4305 300.1171 26486.9179 33767.3375 298.2585 PRESSURE: 33500 0 0 0 0 0 0 0 0 0 GPRESSURE: 33500 0 0 0 0 0 0 0 0 0 PRESSAVG: 33500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33500 0 0 0 0 0 0 0 0 0 ENERGY: 33500 3907.7516 6412.3178 5268.0318 1236.0194 -47.1415 -1589.8404 0.0000 11380.4574 7179.3449 33746.9409 298.5301 26567.5961 33813.1495 297.8117 PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 PRESSAVG: 33600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33600 0 0 0 0 0 0 0 0 0 ENERGY: 33600 3982.1727 6487.9821 5219.9035 1216.1526 -47.1457 -1539.5970 0.0000 11374.3121 7166.2794 33860.0598 297.9868 26693.7804 33916.9135 300.2789 PRESSURE: 33700 0 0 0 0 0 0 0 0 0 GPRESSURE: 33700 0 0 0 0 0 0 0 0 0 PRESSAVG: 33700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33700 0 0 0 0 0 0 0 0 0 ENERGY: 33700 3970.9761 6524.8597 5295.8067 1216.7942 -47.1449 -1609.4713 0.0000 11375.2880 7244.0810 33971.1895 301.2219 26727.1085 34027.0566 302.1736 PRESSURE: 33800 0 0 0 0 0 0 0 0 0 GPRESSURE: 33800 0 0 0 0 0 0 0 0 0 PRESSAVG: 33800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33800 0 0 0 0 0 0 0 0 0 ENERGY: 33800 3960.3308 6480.7352 5224.2598 1210.7156 -45.7297 -1537.0815 0.0000 11382.5609 7198.4106 33874.2017 299.3228 26675.7912 33937.0860 302.1619 PRESSURE: 33900 0 0 0 0 0 0 0 0 0 GPRESSURE: 33900 0 0 0 0 0 0 0 0 0 PRESSAVG: 33900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33900 0 0 0 0 0 0 0 0 0 ENERGY: 33900 3960.4155 6409.9887 5219.1378 1225.5882 -45.3215 -1540.5642 0.0000 11375.6821 7280.6142 33885.5408 302.7410 26604.9266 33952.7922 301.5730 PRESSURE: 34000 0 0 0 0 0 0 0 0 0 GPRESSURE: 34000 0 0 0 0 0 0 0 0 0 PRESSAVG: 34000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34000 0 0 0 0 0 0 0 0 0 TIMING: 34000 CPU: 673.931, 0.0189611/step Wall: 677.025, 0.0190257/step, 2.47334 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 3978.9549 6376.4470 5218.6822 1192.1741 -45.7113 -1525.2745 0.0000 11374.3612 7212.7857 33782.4192 299.9206 26569.6335 33843.9330 300.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 0 0 0 0 0 0 0 0 0 GPRESSURE: 34100 0 0 0 0 0 0 0 0 0 PRESSAVG: 34100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34100 0 0 0 0 0 0 0 0 0 ENERGY: 34100 3939.9942 6404.8678 5228.9261 1239.2858 -48.6157 -1547.3167 0.0000 11376.5978 7163.0799 33756.8191 297.8537 26593.7392 33820.6197 299.4836 PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 PRESSAVG: 34200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34200 0 0 0 0 0 0 0 0 0 ENERGY: 34200 3856.1719 6411.9316 5281.0684 1224.4258 -47.6225 -1509.7975 0.0000 11379.1201 7222.6859 33817.9836 300.3322 26595.2977 33874.3431 298.6918 PRESSURE: 34300 0 0 0 0 0 0 0 0 0 GPRESSURE: 34300 0 0 0 0 0 0 0 0 0 PRESSAVG: 34300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34300 0 0 0 0 0 0 0 0 0 ENERGY: 34300 3909.6524 6416.1033 5266.4533 1206.3228 -47.1816 -1522.6005 0.0000 11369.8564 7183.3084 33781.9146 298.6949 26598.6062 33847.7509 299.8900 PRESSURE: 34400 0 0 0 0 0 0 0 0 0 GPRESSURE: 34400 0 0 0 0 0 0 0 0 0 PRESSAVG: 34400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34400 0 0 0 0 0 0 0 0 0 ENERGY: 34400 3860.0691 6404.3119 5272.7896 1199.5605 -47.2253 -1539.6679 0.0000 11377.5496 7202.7409 33730.1284 299.5029 26527.3875 33796.0714 297.9065 PRESSURE: 34500 0 0 0 0 0 0 0 0 0 GPRESSURE: 34500 0 0 0 0 0 0 0 0 0 PRESSAVG: 34500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34500 0 0 0 0 0 0 0 0 0 ENERGY: 34500 3887.9747 6415.1347 5273.5735 1206.4154 -45.9233 -1539.1226 0.0000 11371.5599 7163.0204 33732.6326 297.8512 26569.6122 33788.4852 298.0214 PRESSURE: 34600 0 0 0 0 0 0 0 0 0 GPRESSURE: 34600 0 0 0 0 0 0 0 0 0 PRESSAVG: 34600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34600 0 0 0 0 0 0 0 0 0 ENERGY: 34600 3944.7093 6392.0751 5268.8465 1220.2817 -47.5206 -1552.6322 0.0000 11367.7802 7130.0050 33723.5450 296.4784 26593.5401 33783.8105 299.9479 PRESSURE: 34700 0 0 0 0 0 0 0 0 0 GPRESSURE: 34700 0 0 0 0 0 0 0 0 0 PRESSAVG: 34700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34700 0 0 0 0 0 0 0 0 0 ENERGY: 34700 3843.6042 6426.4785 5269.8658 1211.1559 -47.0476 -1570.1646 0.0000 11371.7901 7165.6467 33671.3291 297.9605 26505.6823 33738.4747 296.9398 PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 PRESSAVG: 34800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34800 0 0 0 0 0 0 0 0 0 ENERGY: 34800 3873.7746 6437.4881 5311.6958 1212.8787 -47.8505 -1605.3586 0.0000 11367.4962 7174.0080 33724.1324 298.3081 26550.1244 33787.8463 298.4873 PRESSURE: 34900 0 0 0 0 0 0 0 0 0 GPRESSURE: 34900 0 0 0 0 0 0 0 0 0 PRESSAVG: 34900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34900 0 0 0 0 0 0 0 0 0 ENERGY: 34900 3914.9293 6431.2647 5311.1014 1232.6251 -48.0918 -1523.8260 0.0000 11364.3110 7054.5777 33736.8913 293.3420 26682.3135 33788.6969 298.8273 PRESSURE: 35000 0 0 0 0 0 0 0 0 0 GPRESSURE: 35000 0 0 0 0 0 0 0 0 0 PRESSAVG: 35000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35000 0 0 0 0 0 0 0 0 0 TIMING: 35000 CPU: 692.939, 0.0190079/step Wall: 696.113, 0.0190882/step, 2.47617 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 3950.3850 6394.4291 5259.4350 1214.9165 -48.3232 -1556.8553 0.0000 11364.4532 7075.9424 33654.3827 294.2304 26578.4403 33708.6175 297.5834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 0 0 0 0 0 0 0 0 0 GPRESSURE: 35100 0 0 0 0 0 0 0 0 0 PRESSAVG: 35100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35100 0 0 0 0 0 0 0 0 0 ENERGY: 35100 3905.5934 6376.5873 5219.7259 1205.2529 -47.9510 -1616.9913 0.0000 11374.3789 7210.6275 33627.2237 299.8308 26416.5962 33686.9401 297.6202 PRESSURE: 35200 0 0 0 0 0 0 0 0 0 GPRESSURE: 35200 0 0 0 0 0 0 0 0 0 PRESSAVG: 35200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35200 0 0 0 0 0 0 0 0 0 ENERGY: 35200 3926.8905 6400.1843 5230.6740 1180.2591 -48.4267 -1524.6449 0.0000 11378.7317 7170.6378 33714.3059 298.1680 26543.6680 33775.4910 297.8858 PRESSURE: 35300 0 0 0 0 0 0 0 0 0 GPRESSURE: 35300 0 0 0 0 0 0 0 0 0 PRESSAVG: 35300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35300 0 0 0 0 0 0 0 0 0 ENERGY: 35300 3974.4926 6422.8204 5258.5071 1202.2496 -47.8124 -1578.3893 0.0000 11394.8612 7133.0839 33759.8130 296.6064 26626.7291 33818.1692 298.4023 PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 PRESSAVG: 35400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35400 0 0 0 0 0 0 0 0 0 ENERGY: 35400 4022.2814 6377.7951 5218.9877 1196.8744 -48.2519 -1588.3791 0.0000 11392.1859 7191.5923 33763.0858 299.0393 26571.4935 33828.1464 299.6853 PRESSURE: 35500 0 0 0 0 0 0 0 0 0 GPRESSURE: 35500 0 0 0 0 0 0 0 0 0 PRESSAVG: 35500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35500 0 0 0 0 0 0 0 0 0 ENERGY: 35500 3917.2370 6389.6036 5272.1098 1204.3584 -47.8888 -1536.0586 0.0000 11379.4878 7185.3234 33764.1725 298.7787 26578.8491 33825.4132 299.7517 PRESSURE: 35600 0 0 0 0 0 0 0 0 0 GPRESSURE: 35600 0 0 0 0 0 0 0 0 0 PRESSAVG: 35600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35600 0 0 0 0 0 0 0 0 0 ENERGY: 35600 3914.2557 6386.5020 5261.2980 1203.0331 -47.2021 -1595.5300 0.0000 11378.1728 7255.7660 33756.2955 301.7078 26500.5295 33821.1466 297.8338 PRESSURE: 35700 0 0 0 0 0 0 0 0 0 GPRESSURE: 35700 0 0 0 0 0 0 0 0 0 PRESSAVG: 35700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35700 0 0 0 0 0 0 0 0 0 ENERGY: 35700 3837.7420 6395.5958 5295.2356 1219.6951 -46.0989 -1539.5607 0.0000 11380.2958 7225.3502 33768.2548 300.4430 26542.9047 33830.4286 298.9776 PRESSURE: 35800 0 0 0 0 0 0 0 0 0 GPRESSURE: 35800 0 0 0 0 0 0 0 0 0 PRESSAVG: 35800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35800 0 0 0 0 0 0 0 0 0 ENERGY: 35800 3899.3764 6314.9107 5322.2596 1183.0045 -48.7225 -1507.3966 0.0000 11378.0843 7227.1848 33768.7011 300.5193 26541.5163 33828.6512 299.1770 PRESSURE: 35900 0 0 0 0 0 0 0 0 0 GPRESSURE: 35900 0 0 0 0 0 0 0 0 0 PRESSAVG: 35900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35900 0 0 0 0 0 0 0 0 0 ENERGY: 35900 3992.1825 6340.7989 5284.8591 1209.0901 -48.8556 -1559.0779 0.0000 11382.8237 7161.0618 33762.8827 297.7698 26601.8208 33826.0768 299.0908 PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 PRESSAVG: 36000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36000 0 0 0 0 0 0 0 0 0 TIMING: 36000 CPU: 711.927, 0.0189874/step Wall: 715.191, 0.0190779/step, 2.46953 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 3983.5290 6383.5539 5311.0506 1203.7414 -47.3764 -1665.9338 0.0000 11390.4480 7243.6198 33802.6323 301.2027 26559.0126 33870.3692 300.9811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 0 0 0 0 0 0 0 0 0 GPRESSURE: 36100 0 0 0 0 0 0 0 0 0 PRESSAVG: 36100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36100 0 0 0 0 0 0 0 0 0 ENERGY: 36100 3920.7649 6311.9492 5241.6491 1251.2230 -46.8741 -1519.5084 0.0000 11386.9241 7209.8517 33755.9795 299.7986 26546.1277 33813.2544 298.8366 PRESSURE: 36200 0 0 0 0 0 0 0 0 0 GPRESSURE: 36200 0 0 0 0 0 0 0 0 0 PRESSAVG: 36200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36200 0 0 0 0 0 0 0 0 0 ENERGY: 36200 3940.7409 6320.2107 5236.4660 1181.3955 -47.0711 -1513.5607 0.0000 11388.8443 7144.9825 33652.0081 297.1012 26507.0256 33715.1084 296.7955 LDB: ============= START OF LOAD BALANCING ============== 721.031 LDB: ============== END OF LOAD BALANCING =============== 721.035 LDB: =============== DONE WITH MIGRATION ================ 721.036 PRESSURE: 36300 0 0 0 0 0 0 0 0 0 GPRESSURE: 36300 0 0 0 0 0 0 0 0 0 PRESSAVG: 36300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36300 0 0 0 0 0 0 0 0 0 ENERGY: 36300 4032.5591 6347.6723 5293.5130 1203.1981 -46.3218 -1630.8460 0.0000 11389.6717 7144.7725 33734.2190 297.0925 26589.4464 33796.3166 298.0532 LDB: ============= START OF LOAD BALANCING ============== 722.955 LDB: ============== END OF LOAD BALANCING =============== 722.955 LDB: =============== DONE WITH MIGRATION ================ 722.956 PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 ENERGY: 36400 3962.7359 6442.3211 5235.3865 1181.5640 -47.5390 -1564.2926 0.0000 11395.1496 7138.5520 33743.8777 296.8338 26605.3256 33808.9896 298.3587 PRESSURE: 36500 0 0 0 0 0 0 0 0 0 GPRESSURE: 36500 0 0 0 0 0 0 0 0 0 PRESSAVG: 36500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36500 0 0 0 0 0 0 0 0 0 ENERGY: 36500 3831.6174 6382.5698 5261.6930 1223.8139 -46.9201 -1528.1058 0.0000 11392.4312 7274.9132 33792.0126 302.5040 26517.0994 33852.6479 298.9563 PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 PRESSAVG: 36600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36600 0 0 0 0 0 0 0 0 0 ENERGY: 36600 3899.2524 6441.0579 5265.9862 1217.2460 -46.7752 -1535.9428 0.0000 11387.8882 7195.1083 33823.8211 299.1855 26628.7127 33883.8471 300.5626 PRESSURE: 36700 0 0 0 0 0 0 0 0 0 GPRESSURE: 36700 0 0 0 0 0 0 0 0 0 PRESSAVG: 36700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36700 0 0 0 0 0 0 0 0 0 ENERGY: 36700 3910.0469 6484.0187 5233.1117 1261.0078 -47.9970 -1535.3778 0.0000 11372.8863 7175.4344 33853.1309 298.3674 26677.6965 33919.2017 299.8868 PRESSURE: 36800 0 0 0 0 0 0 0 0 0 GPRESSURE: 36800 0 0 0 0 0 0 0 0 0 PRESSAVG: 36800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36800 0 0 0 0 0 0 0 0 0 ENERGY: 36800 3906.0512 6410.2288 5264.5743 1215.0325 -49.8964 -1531.0688 0.0000 11377.1873 7319.0510 33911.1600 304.3393 26592.1090 33969.3195 301.2121 PRESSURE: 36900 0 0 0 0 0 0 0 0 0 GPRESSURE: 36900 0 0 0 0 0 0 0 0 0 PRESSAVG: 36900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36900 0 0 0 0 0 0 0 0 0 ENERGY: 36900 3880.5109 6421.7552 5234.1197 1243.5457 -49.7908 -1551.3761 0.0000 11376.2851 7232.7639 33787.8135 300.7513 26555.0496 33851.8935 300.8149 PRESSURE: 37000 0 0 0 0 0 0 0 0 0 GPRESSURE: 37000 0 0 0 0 0 0 0 0 0 PRESSAVG: 37000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37000 0 0 0 0 0 0 0 0 0 TIMING: 37000 CPU: 730.909, 0.018982/step Wall: 734.248, 0.0190575/step, 2.46159 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 3905.6415 6354.8711 5257.9633 1238.1358 -48.9289 -1561.6778 0.0000 11378.5825 7155.4243 33680.0120 297.5354 26524.5876 33746.5704 299.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 0 0 0 0 0 0 0 0 0 GPRESSURE: 37100 0 0 0 0 0 0 0 0 0 PRESSAVG: 37100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37100 0 0 0 0 0 0 0 0 0 ENERGY: 37100 3865.4525 6395.3331 5265.3389 1223.7250 -49.1429 -1573.2363 0.0000 11370.5510 7250.8082 33748.8296 301.5016 26498.0213 33815.0723 298.7367 PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 PRESSAVG: 37200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37200 0 0 0 0 0 0 0 0 0 ENERGY: 37200 3959.1915 6384.2916 5268.6812 1192.0530 -49.1523 -1573.3388 0.0000 11375.8720 7154.9766 33712.5748 297.5168 26557.5982 33773.6420 298.5996 PRESSURE: 37300 0 0 0 0 0 0 0 0 0 GPRESSURE: 37300 0 0 0 0 0 0 0 0 0 PRESSAVG: 37300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37300 0 0 0 0 0 0 0 0 0 ENERGY: 37300 3859.0820 6403.4283 5229.1627 1210.8472 -48.2059 -1541.7387 0.0000 11362.1704 7209.8223 33684.5684 299.7974 26474.7460 33744.5803 298.7439 PRESSURE: 37400 0 0 0 0 0 0 0 0 0 GPRESSURE: 37400 0 0 0 0 0 0 0 0 0 PRESSAVG: 37400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37400 0 0 0 0 0 0 0 0 0 ENERGY: 37400 3876.0211 6361.7641 5230.2527 1230.0419 -48.1825 -1564.2963 0.0000 11367.5461 7245.5832 33698.7302 301.2844 26453.1470 33761.4295 299.5999 PRESSURE: 37500 0 0 0 0 0 0 0 0 0 GPRESSURE: 37500 0 0 0 0 0 0 0 0 0 PRESSAVG: 37500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37500 0 0 0 0 0 0 0 0 0 ENERGY: 37500 3934.6950 6394.1379 5266.9678 1242.9514 -48.5488 -1548.1967 0.0000 11376.6874 7132.5793 33751.2734 296.5855 26618.6940 33812.0818 298.1450 PRESSURE: 37600 0 0 0 0 0 0 0 0 0 GPRESSURE: 37600 0 0 0 0 0 0 0 0 0 PRESSAVG: 37600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37600 0 0 0 0 0 0 0 0 0 ENERGY: 37600 3970.4736 6467.3042 5235.3160 1199.7551 -46.8204 -1610.0009 0.0000 11375.5247 7175.4967 33767.0490 298.3700 26591.5524 33829.9271 299.6788 PRESSURE: 37700 0 0 0 0 0 0 0 0 0 GPRESSURE: 37700 0 0 0 0 0 0 0 0 0 PRESSAVG: 37700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37700 0 0 0 0 0 0 0 0 0 ENERGY: 37700 3909.2244 6392.1340 5253.1295 1222.7140 -46.9018 -1565.2848 0.0000 11366.3730 7224.3514 33755.7398 300.4015 26531.3884 33823.8913 301.7915 PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 PRESSAVG: 37800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37800 0 0 0 0 0 0 0 0 0 ENERGY: 37800 3995.0852 6461.2363 5204.8062 1216.7306 -48.3134 -1603.1315 0.0000 11364.6766 7229.7906 33820.8806 300.6277 26591.0900 33886.7054 301.2372 PRESSURE: 37900 0 0 0 0 0 0 0 0 0 GPRESSURE: 37900 0 0 0 0 0 0 0 0 0 PRESSAVG: 37900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37900 0 0 0 0 0 0 0 0 0 ENERGY: 37900 3932.8962 6354.5650 5281.8290 1217.0319 -47.7121 -1503.3140 0.0000 11363.1153 7134.7293 33733.1404 296.6749 26598.4112 33798.5399 300.6600 PRESSURE: 38000 0 0 0 0 0 0 0 0 0 GPRESSURE: 38000 0 0 0 0 0 0 0 0 0 PRESSAVG: 38000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38000 0 0 0 0 0 0 0 0 0 TIMING: 38000 CPU: 749.89, 0.0189814/step Wall: 753.297, 0.0190486/step, 2.45516 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 3873.4629 6309.1687 5314.0364 1203.7120 -50.1202 -1547.6203 0.0000 11366.0289 7210.8250 33679.4934 299.8391 26468.6684 33742.0293 299.1541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 0 0 0 0 0 0 0 0 0 GPRESSURE: 38100 0 0 0 0 0 0 0 0 0 PRESSAVG: 38100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38100 0 0 0 0 0 0 0 0 0 ENERGY: 38100 3967.2409 6377.6789 5246.1274 1187.5974 -47.0052 -1589.3067 0.0000 11368.9840 7195.7117 33707.0284 299.2106 26511.3166 33773.7362 298.4710 PRESSURE: 38200 0 0 0 0 0 0 0 0 0 GPRESSURE: 38200 0 0 0 0 0 0 0 0 0 PRESSAVG: 38200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38200 0 0 0 0 0 0 0 0 0 ENERGY: 38200 3925.8541 6342.5049 5271.9017 1213.3603 -48.8102 -1564.9419 0.0000 11363.8146 7199.3552 33703.0387 299.3621 26503.6835 33768.0667 297.9808 PRESSURE: 38300 0 0 0 0 0 0 0 0 0 GPRESSURE: 38300 0 0 0 0 0 0 0 0 0 PRESSAVG: 38300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38300 0 0 0 0 0 0 0 0 0 ENERGY: 38300 3873.3564 6281.8250 5252.8616 1228.2649 -47.8195 -1556.4336 0.0000 11372.3466 7289.1618 33693.5633 303.0964 26404.4015 33758.2523 299.2197 PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 PRESSAVG: 38400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38400 0 0 0 0 0 0 0 0 0 ENERGY: 38400 3881.7230 6398.1642 5328.0926 1189.9343 -48.7474 -1574.1983 0.0000 11373.9501 7203.4344 33752.3529 299.5317 26548.9185 33814.8370 300.7223 PRESSURE: 38500 0 0 0 0 0 0 0 0 0 GPRESSURE: 38500 0 0 0 0 0 0 0 0 0 PRESSAVG: 38500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38500 0 0 0 0 0 0 0 0 0 ENERGY: 38500 3926.0189 6352.6612 5255.5097 1223.2713 -47.9676 -1605.9382 0.0000 11370.0771 7196.4966 33670.1288 299.2433 26473.6322 33734.0057 299.5133 PRESSURE: 38600 0 0 0 0 0 0 0 0 0 GPRESSURE: 38600 0 0 0 0 0 0 0 0 0 PRESSAVG: 38600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38600 0 0 0 0 0 0 0 0 0 ENERGY: 38600 3929.0216 6419.0602 5255.1716 1204.6682 -47.7618 -1545.7389 0.0000 11371.5804 7077.9140 33663.9151 294.3124 26586.0012 33723.0886 297.6906 PRESSURE: 38700 0 0 0 0 0 0 0 0 0 GPRESSURE: 38700 0 0 0 0 0 0 0 0 0 PRESSAVG: 38700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38700 0 0 0 0 0 0 0 0 0 ENERGY: 38700 3901.3775 6309.5984 5239.2506 1236.6699 -46.7685 -1533.6787 0.0000 11381.3367 7163.9879 33651.7737 297.8915 26487.7858 33717.5983 298.4913 PRESSURE: 38800 0 0 0 0 0 0 0 0 0 GPRESSURE: 38800 0 0 0 0 0 0 0 0 0 PRESSAVG: 38800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38800 0 0 0 0 0 0 0 0 0 ENERGY: 38800 3916.4202 6310.9896 5241.5565 1241.1289 -45.8823 -1557.0755 0.0000 11386.7385 7225.7492 33719.6251 300.4596 26493.8759 33782.0355 298.6823 PRESSURE: 38900 0 0 0 0 0 0 0 0 0 GPRESSURE: 38900 0 0 0 0 0 0 0 0 0 PRESSAVG: 38900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38900 0 0 0 0 0 0 0 0 0 ENERGY: 38900 3932.2817 6422.3188 5298.9328 1189.9993 -46.2068 -1533.5937 0.0000 11378.0334 7170.7831 33812.5486 298.1740 26641.7655 33871.7460 299.9264 PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 PRESSAVG: 39000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39000 0 0 0 0 0 0 0 0 0 TIMING: 39000 CPU: 768.855, 0.0189652/step Wall: 772.352, 0.0190554/step, 2.45073 hours remaining, 96.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 3950.0135 6364.8581 5303.0922 1203.0090 -46.5087 -1574.6336 0.0000 11369.6197 7233.6807 33803.1309 300.7894 26569.4503 33864.3061 301.5749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 0 0 0 0 0 0 0 0 0 GPRESSURE: 39100 0 0 0 0 0 0 0 0 0 PRESSAVG: 39100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39100 0 0 0 0 0 0 0 0 0 ENERGY: 39100 3879.1912 6389.5677 5295.0468 1203.6236 -47.2540 -1554.4532 0.0000 11366.4262 7292.8718 33825.0201 303.2507 26532.1483 33892.7714 300.9524 PRESSURE: 39200 0 0 0 0 0 0 0 0 0 GPRESSURE: 39200 0 0 0 0 0 0 0 0 0 PRESSAVG: 39200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39200 0 0 0 0 0 0 0 0 0 ENERGY: 39200 4006.8134 6462.7372 5271.2322 1227.5256 -48.5041 -1581.5487 0.0000 11366.3333 7238.0484 33942.6374 300.9711 26704.5889 33996.0283 302.8264 PRESSURE: 39300 0 0 0 0 0 0 0 0 0 GPRESSURE: 39300 0 0 0 0 0 0 0 0 0 PRESSAVG: 39300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39300 0 0 0 0 0 0 0 0 0 ENERGY: 39300 4004.1332 6316.7364 5331.5674 1235.1597 -49.7948 -1582.1961 0.0000 11375.5592 7264.5599 33895.7249 302.0734 26631.1649 33962.5354 303.8538 PRESSURE: 39400 0 0 0 0 0 0 0 0 0 GPRESSURE: 39400 0 0 0 0 0 0 0 0 0 PRESSAVG: 39400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39400 0 0 0 0 0 0 0 0 0 ENERGY: 39400 3974.8836 6453.7235 5315.5497 1233.5137 -50.7291 -1554.6434 0.0000 11372.2148 7225.6425 33970.1553 300.4552 26744.5128 34031.4390 303.5580 PRESSURE: 39500 0 0 0 0 0 0 0 0 0 GPRESSURE: 39500 0 0 0 0 0 0 0 0 0 PRESSAVG: 39500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39500 0 0 0 0 0 0 0 0 0 ENERGY: 39500 3993.9620 6464.2782 5256.9835 1248.5815 -50.4440 -1608.2932 0.0000 11371.8299 7270.9339 33947.8319 302.3385 26676.8980 34013.4342 304.1080 PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 PRESSAVG: 39600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39600 0 0 0 0 0 0 0 0 0 ENERGY: 39600 3939.4512 6343.2873 5332.4493 1229.5011 -49.9388 -1538.2949 0.0000 11388.9548 7268.7463 33914.1564 302.2475 26645.4101 33977.5189 303.5534 PRESSURE: 39700 0 0 0 0 0 0 0 0 0 GPRESSURE: 39700 0 0 0 0 0 0 0 0 0 PRESSAVG: 39700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39700 0 0 0 0 0 0 0 0 0 ENERGY: 39700 3969.7056 6382.8863 5302.3786 1231.4406 -48.0163 -1583.7809 0.0000 11387.0670 7358.5803 34000.2611 305.9830 26641.6809 34062.7576 303.7175 PRESSURE: 39800 0 0 0 0 0 0 0 0 0 GPRESSURE: 39800 0 0 0 0 0 0 0 0 0 PRESSAVG: 39800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39800 0 0 0 0 0 0 0 0 0 ENERGY: 39800 3929.1169 6382.2635 5348.2982 1233.3132 -47.2885 -1518.9351 0.0000 11377.6413 7240.8143 33945.2238 301.0861 26704.4095 34005.7783 305.0620 PRESSURE: 39900 0 0 0 0 0 0 0 0 0 GPRESSURE: 39900 0 0 0 0 0 0 0 0 0 PRESSAVG: 39900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39900 0 0 0 0 0 0 0 0 0 ENERGY: 39900 3960.9740 6360.5580 5294.7497 1254.2904 -47.9983 -1613.5125 0.0000 11377.9571 7308.0358 33895.0541 303.8813 26587.0184 33963.4002 303.2195 PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 787.787, 0.0189316/step Wall: 791.376, 0.0190244/step, 2.44147 hours remaining, 97.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 4009.1403 6425.3515 5295.2377 1185.6124 -46.8832 -1551.3943 0.0000 11383.3586 7175.0785 33875.5014 298.3526 26700.4230 33932.7150 304.3107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 0 0 0 0 0 0 0 0 0 GPRESSURE: 40100 0 0 0 0 0 0 0 0 0 PRESSAVG: 40100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40100 0 0 0 0 0 0 0 0 0 ENERGY: 40100 3896.4149 6341.3641 5347.6277 1195.3706 -46.2103 -1598.0826 0.0000 11389.0692 7293.1760 33818.7299 303.2634 26525.5538 33880.0115 301.5081 PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 PRESSAVG: 40200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40200 0 0 0 0 0 0 0 0 0 ENERGY: 40200 3899.2210 6384.9802 5340.6042 1213.0480 -46.9665 -1638.1051 0.0000 11395.1147 7247.7724 33795.6689 301.3754 26547.8965 33857.5106 302.8492 LDB: ============= START OF LOAD BALANCING ============== 797.204 LDB: ============== END OF LOAD BALANCING =============== 797.208 LDB: =============== DONE WITH MIGRATION ================ 797.209 PRESSURE: 40300 0 0 0 0 0 0 0 0 0 GPRESSURE: 40300 0 0 0 0 0 0 0 0 0 PRESSAVG: 40300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40300 0 0 0 0 0 0 0 0 0 ENERGY: 40300 3898.8724 6301.4005 5340.4771 1258.3588 -46.7117 -1600.8352 0.0000 11390.2013 7199.3371 33741.1002 299.3614 26541.7631 33812.0397 300.5554 LDB: ============= START OF LOAD BALANCING ============== 799.12 LDB: ============== END OF LOAD BALANCING =============== 799.12 LDB: =============== DONE WITH MIGRATION ================ 799.121 PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 ENERGY: 40400 3898.5041 6385.0057 5320.3876 1202.0678 -48.7659 -1600.9605 0.0000 11391.5090 7190.6423 33738.3900 298.9998 26547.7478 33800.5187 301.5086 PRESSURE: 40500 0 0 0 0 0 0 0 0 0 GPRESSURE: 40500 0 0 0 0 0 0 0 0 0 PRESSAVG: 40500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40500 0 0 0 0 0 0 0 0 0 ENERGY: 40500 3882.2480 6214.0386 5310.2001 1242.5151 -48.0473 -1574.4695 0.0000 11389.7940 7263.9766 33680.2556 302.0492 26416.2790 33740.6456 299.7632 PRESSURE: 40600 0 0 0 0 0 0 0 0 0 GPRESSURE: 40600 0 0 0 0 0 0 0 0 0 PRESSAVG: 40600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40600 0 0 0 0 0 0 0 0 0 ENERGY: 40600 3887.7191 6317.5061 5335.9445 1147.4229 -48.2115 -1645.5313 0.0000 11396.6741 7188.8104 33580.3343 298.9236 26391.5239 33645.9842 298.5619 PRESSURE: 40700 0 0 0 0 0 0 0 0 0 GPRESSURE: 40700 0 0 0 0 0 0 0 0 0 PRESSAVG: 40700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40700 0 0 0 0 0 0 0 0 0 ENERGY: 40700 3894.1915 6270.5490 5326.6466 1190.3090 -47.7103 -1623.9573 0.0000 11402.5105 7142.3263 33554.8654 296.9908 26412.5390 33617.4877 297.0640 PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 PRESSAVG: 40800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40800 0 0 0 0 0 0 0 0 0 ENERGY: 40800 3946.7190 6249.9526 5274.9070 1234.6931 -48.0270 -1623.4947 0.0000 11408.4255 7173.5990 33616.7744 298.2911 26443.1754 33683.9860 297.5301 PRESSURE: 40900 0 0 0 0 0 0 0 0 0 GPRESSURE: 40900 0 0 0 0 0 0 0 0 0 PRESSAVG: 40900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40900 0 0 0 0 0 0 0 0 0 ENERGY: 40900 3913.4818 6296.6838 5314.6940 1194.6853 -46.4078 -1593.9613 0.0000 11395.9688 7165.1188 33640.2634 297.9385 26475.1446 33703.8798 299.1804 PRESSURE: 41000 0 0 0 0 0 0 0 0 0 GPRESSURE: 41000 0 0 0 0 0 0 0 0 0 PRESSAVG: 41000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41000 0 0 0 0 0 0 0 0 0 TIMING: 41000 CPU: 806.705, 0.0189177/step Wall: 810.367, 0.01899/step, 2.43178 hours remaining, 97.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 3873.7685 6322.1560 5340.6291 1193.0071 -47.6524 -1612.7886 0.0000 11403.5536 7095.4057 33568.0791 295.0397 26472.6733 33623.2954 298.4191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 0 0 0 0 0 0 0 0 0 GPRESSURE: 41100 0 0 0 0 0 0 0 0 0 PRESSAVG: 41100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41100 0 0 0 0 0 0 0 0 0 ENERGY: 41100 3937.7196 6321.9137 5325.0636 1227.2386 -47.9283 -1705.4851 0.0000 11409.3755 7185.7233 33653.6209 298.7953 26467.8975 33715.7388 298.4065 PRESSURE: 41200 0 0 0 0 0 0 0 0 0 GPRESSURE: 41200 0 0 0 0 0 0 0 0 0 PRESSAVG: 41200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41200 0 0 0 0 0 0 0 0 0 ENERGY: 41200 3958.9533 6285.6522 5331.7721 1233.1324 -47.9853 -1631.8365 0.0000 11412.0465 7144.3518 33686.0863 297.0750 26541.7345 33742.1762 299.1931 PRESSURE: 41300 0 0 0 0 0 0 0 0 0 GPRESSURE: 41300 0 0 0 0 0 0 0 0 0 PRESSAVG: 41300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41300 0 0 0 0 0 0 0 0 0 ENERGY: 41300 3932.2591 6310.4439 5260.3397 1207.6233 -47.1579 -1608.2666 0.0000 11405.4584 7147.1233 33607.8231 297.1902 26460.6998 33663.8465 298.9951 PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 PRESSAVG: 41400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41400 0 0 0 0 0 0 0 0 0 ENERGY: 41400 3897.5073 6280.2257 5299.1251 1215.5203 -46.4293 -1612.8804 0.0000 11398.0345 7214.4241 33645.5272 299.9887 26431.1032 33703.5157 299.1204 PRESSURE: 41500 0 0 0 0 0 0 0 0 0 GPRESSURE: 41500 0 0 0 0 0 0 0 0 0 PRESSAVG: 41500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41500 0 0 0 0 0 0 0 0 0 ENERGY: 41500 3865.2929 6383.6627 5284.9084 1211.9268 -47.4850 -1625.4202 0.0000 11387.3467 7254.3549 33714.5872 301.6491 26460.2323 33783.6900 300.3082 PRESSURE: 41600 0 0 0 0 0 0 0 0 0 GPRESSURE: 41600 0 0 0 0 0 0 0 0 0 PRESSAVG: 41600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41600 0 0 0 0 0 0 0 0 0 ENERGY: 41600 3857.3344 6289.6331 5311.9700 1256.1555 -47.6944 -1533.5653 0.0000 11386.0988 7226.3776 33746.3098 300.4858 26519.9322 33807.2556 301.2697 PRESSURE: 41700 0 0 0 0 0 0 0 0 0 GPRESSURE: 41700 0 0 0 0 0 0 0 0 0 PRESSAVG: 41700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41700 0 0 0 0 0 0 0 0 0 ENERGY: 41700 3893.5564 6258.5204 5268.3386 1218.5384 -46.5507 -1559.7766 0.0000 11383.5457 7250.5829 33666.7552 301.4923 26416.1722 33729.4265 300.4336 PRESSURE: 41800 0 0 0 0 0 0 0 0 0 GPRESSURE: 41800 0 0 0 0 0 0 0 0 0 PRESSAVG: 41800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41800 0 0 0 0 0 0 0 0 0 ENERGY: 41800 3881.2253 6289.3982 5257.1941 1238.4942 -47.0526 -1563.8300 0.0000 11378.1818 7293.0508 33726.6617 303.2581 26433.6109 33791.3878 300.6153 PRESSURE: 41900 0 0 0 0 0 0 0 0 0 GPRESSURE: 41900 0 0 0 0 0 0 0 0 0 PRESSAVG: 41900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41900 0 0 0 0 0 0 0 0 0 ENERGY: 41900 3918.5219 6463.7847 5260.8742 1190.4126 -46.0422 -1610.2834 0.0000 11380.4209 7165.8054 33723.4942 297.9671 26557.6887 33794.9617 300.7635 PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 PRESSAVG: 42000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42000 0 0 0 0 0 0 0 0 0 TIMING: 42000 CPU: 825.633, 0.0189287/step Wall: 829.37, 0.019003/step, 2.42816 hours remaining, 97.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 3942.6037 6329.4402 5272.6239 1208.5863 -47.6149 -1629.5130 0.0000 11391.5028 7254.2019 33721.8308 301.6427 26467.6289 33787.9505 300.5416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 0 0 0 0 0 0 0 0 0 GPRESSURE: 42100 0 0 0 0 0 0 0 0 0 PRESSAVG: 42100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42100 0 0 0 0 0 0 0 0 0 ENERGY: 42100 3932.2111 6283.3944 5322.7584 1249.6391 -47.4721 -1511.7752 0.0000 11391.0713 7180.2684 33800.0953 298.5685 26619.8269 33862.6357 299.9596 PRESSURE: 42200 0 0 0 0 0 0 0 0 0 GPRESSURE: 42200 0 0 0 0 0 0 0 0 0 PRESSAVG: 42200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42200 0 0 0 0 0 0 0 0 0 ENERGY: 42200 3954.0043 6318.7983 5250.9512 1189.6240 -49.6270 -1558.5472 0.0000 11399.3318 7156.1416 33660.6771 297.5652 26504.5355 33718.8059 300.7684 PRESSURE: 42300 0 0 0 0 0 0 0 0 0 GPRESSURE: 42300 0 0 0 0 0 0 0 0 0 PRESSAVG: 42300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42300 0 0 0 0 0 0 0 0 0 ENERGY: 42300 3932.0615 6342.1716 5261.8739 1212.2565 -46.2043 -1603.6404 0.0000 11394.2974 7202.3898 33695.2060 299.4883 26492.8162 33763.4225 298.9999 PRESSURE: 42400 0 0 0 0 0 0 0 0 0 GPRESSURE: 42400 0 0 0 0 0 0 0 0 0 PRESSAVG: 42400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42400 0 0 0 0 0 0 0 0 0 ENERGY: 42400 4009.7481 6261.4797 5268.9171 1209.0980 -46.1129 -1572.9777 0.0000 11399.9560 7147.9659 33678.0741 297.2253 26530.1082 33739.8322 299.1738 PRESSURE: 42500 0 0 0 0 0 0 0 0 0 GPRESSURE: 42500 0 0 0 0 0 0 0 0 0 PRESSAVG: 42500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42500 0 0 0 0 0 0 0 0 0 ENERGY: 42500 3955.8920 6247.1627 5287.6206 1249.6901 -46.2188 -1599.5752 0.0000 11387.7785 7210.9085 33693.2585 299.8425 26482.3501 33757.2226 299.1244 PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 PRESSAVG: 42600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42600 0 0 0 0 0 0 0 0 0 ENERGY: 42600 3859.3610 6309.4910 5270.0213 1252.5948 -46.1227 -1608.5696 0.0000 11388.0575 7280.2077 33705.0411 302.7241 26424.8333 33774.0318 300.8754 PRESSURE: 42700 0 0 0 0 0 0 0 0 0 GPRESSURE: 42700 0 0 0 0 0 0 0 0 0 PRESSAVG: 42700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42700 0 0 0 0 0 0 0 0 0 ENERGY: 42700 3942.3531 6238.8807 5268.1925 1199.6783 -47.1976 -1581.7210 0.0000 11389.2717 7270.1352 33679.5927 302.3053 26409.4575 33744.3356 299.8962 PRESSURE: 42800 0 0 0 0 0 0 0 0 0 GPRESSURE: 42800 0 0 0 0 0 0 0 0 0 PRESSAVG: 42800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42800 0 0 0 0 0 0 0 0 0 ENERGY: 42800 3954.6221 6347.8387 5229.2926 1221.1502 -48.0134 -1588.4524 0.0000 11389.6831 7205.8206 33711.9415 299.6310 26506.1209 33772.4263 300.4751 PRESSURE: 42900 0 0 0 0 0 0 0 0 0 GPRESSURE: 42900 0 0 0 0 0 0 0 0 0 PRESSAVG: 42900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42900 0 0 0 0 0 0 0 0 0 ENERGY: 42900 4042.9507 6315.9603 5273.2644 1196.9152 -47.2197 -1607.0779 0.0000 11390.6944 7276.4835 33841.9709 302.5692 26565.4874 33903.1436 302.2305 PRESSURE: 43000 0 0 0 0 0 0 0 0 0 GPRESSURE: 43000 0 0 0 0 0 0 0 0 0 PRESSAVG: 43000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43000 0 0 0 0 0 0 0 0 0 TIMING: 43000 CPU: 844.551, 0.0189173/step Wall: 848.393, 0.0190232/step, 2.42546 hours remaining, 97.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 4018.1512 6308.5613 5292.9234 1237.9530 -47.7560 -1587.6279 0.0000 11400.1104 7259.5579 33881.8735 301.8655 26622.3156 33949.1732 303.5094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 0 0 0 0 0 0 0 0 0 GPRESSURE: 43100 0 0 0 0 0 0 0 0 0 PRESSAVG: 43100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43100 0 0 0 0 0 0 0 0 0 ENERGY: 43100 3919.9091 6256.4894 5287.6612 1221.8420 -45.9381 -1532.6204 0.0000 11397.0519 7288.6261 33793.0212 303.0742 26504.3950 33856.1993 303.1875 PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 PRESSAVG: 43200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43200 0 0 0 0 0 0 0 0 0 ENERGY: 43200 3918.3653 6362.3927 5279.0829 1229.3296 -45.4051 -1607.3903 0.0000 11395.9458 7221.4219 33753.7429 300.2797 26532.3210 33813.6507 301.3508 PRESSURE: 43300 0 0 0 0 0 0 0 0 0 GPRESSURE: 43300 0 0 0 0 0 0 0 0 0 PRESSAVG: 43300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43300 0 0 0 0 0 0 0 0 0 ENERGY: 43300 4005.6345 6273.5864 5246.2906 1231.7221 -47.6546 -1612.2103 0.0000 11397.0487 7234.6376 33729.0549 300.8292 26494.4173 33790.9465 301.3494 PRESSURE: 43400 0 0 0 0 0 0 0 0 0 GPRESSURE: 43400 0 0 0 0 0 0 0 0 0 PRESSAVG: 43400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43400 0 0 0 0 0 0 0 0 0 ENERGY: 43400 3986.9589 6261.7261 5291.8568 1221.6488 -47.2473 -1622.0726 0.0000 11389.3470 7312.8478 33795.0654 304.0813 26482.2176 33862.4015 302.7146 PRESSURE: 43500 0 0 0 0 0 0 0 0 0 GPRESSURE: 43500 0 0 0 0 0 0 0 0 0 PRESSAVG: 43500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43500 0 0 0 0 0 0 0 0 0 ENERGY: 43500 3944.2170 6309.4812 5276.2668 1268.8726 -47.5227 -1555.4411 0.0000 11392.2729 7211.2814 33799.4281 299.8580 26588.1467 33859.0787 303.6920 PRESSURE: 43600 0 0 0 0 0 0 0 0 0 GPRESSURE: 43600 0 0 0 0 0 0 0 0 0 PRESSAVG: 43600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43600 0 0 0 0 0 0 0 0 0 ENERGY: 43600 3913.4063 6315.8015 5301.9014 1264.6011 -45.6908 -1591.3800 0.0000 11392.8887 7266.6978 33818.2260 302.1623 26551.5281 33877.5075 302.0761 PRESSURE: 43700 0 0 0 0 0 0 0 0 0 GPRESSURE: 43700 0 0 0 0 0 0 0 0 0 PRESSAVG: 43700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43700 0 0 0 0 0 0 0 0 0 ENERGY: 43700 3923.7017 6250.1971 5340.8484 1229.4492 -47.6474 -1588.2083 0.0000 11388.6346 7276.0867 33773.0620 302.5528 26496.9753 33834.2980 303.3081 PRESSURE: 43800 0 0 0 0 0 0 0 0 0 GPRESSURE: 43800 0 0 0 0 0 0 0 0 0 PRESSAVG: 43800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43800 0 0 0 0 0 0 0 0 0 ENERGY: 43800 3975.2343 6282.4717 5303.1048 1245.8517 -47.0230 -1608.4371 0.0000 11384.8863 7281.7308 33817.8195 302.7874 26536.0888 33882.3479 302.6535 PRESSURE: 43900 0 0 0 0 0 0 0 0 0 GPRESSURE: 43900 0 0 0 0 0 0 0 0 0 PRESSAVG: 43900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43900 0 0 0 0 0 0 0 0 0 ENERGY: 43900 3919.0142 6272.7575 5273.4712 1235.6928 -47.1379 -1541.3348 0.0000 11392.5364 7280.7388 33785.7383 302.7462 26504.9994 33851.9729 303.0623 PRESSURE: 44000 0 0 0 0 0 0 0 0 0 GPRESSURE: 44000 0 0 0 0 0 0 0 0 0 PRESSAVG: 44000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44000 0 0 0 0 0 0 0 0 0 TIMING: 44000 CPU: 863.468, 0.0189174/step Wall: 867.384, 0.0189916/step, 2.41615 hours remaining, 97.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 3942.1319 6198.2026 5263.0446 1238.8209 -45.5359 -1585.0254 0.0000 11400.2327 7212.8015 33624.6727 299.9212 26411.8713 33692.3787 301.1510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 0 0 0 0 0 0 0 0 0 GPRESSURE: 44100 0 0 0 0 0 0 0 0 0 PRESSAVG: 44100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44100 0 0 0 0 0 0 0 0 0 ENERGY: 44100 3807.5209 6316.2153 5285.5896 1227.1342 -46.6919 -1586.8886 0.0000 11399.3374 7207.5703 33609.7872 299.7037 26402.2170 33673.4437 298.2465 PRESSURE: 44200 0 0 0 0 0 0 0 0 0 GPRESSURE: 44200 0 0 0 0 0 0 0 0 0 PRESSAVG: 44200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44200 0 0 0 0 0 0 0 0 0 ENERGY: 44200 3885.9090 6345.5197 5244.8055 1230.8705 -45.6879 -1618.5046 0.0000 11396.0090 7137.1882 33576.1095 296.7771 26438.9213 33633.9309 298.3221 LDB: ============= START OF LOAD BALANCING ============== 873.213 LDB: ============== END OF LOAD BALANCING =============== 873.219 LDB: =============== DONE WITH MIGRATION ================ 873.221 PRESSURE: 44300 0 0 0 0 0 0 0 0 0 GPRESSURE: 44300 0 0 0 0 0 0 0 0 0 PRESSAVG: 44300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44300 0 0 0 0 0 0 0 0 0 ENERGY: 44300 3926.4824 6280.8219 5290.1356 1232.5402 -43.4257 -1642.9326 0.0000 11386.1231 7126.7366 33556.4815 296.3425 26429.7449 33620.5215 297.9539 LDB: ============= START OF LOAD BALANCING ============== 875.141 LDB: ============== END OF LOAD BALANCING =============== 875.142 LDB: =============== DONE WITH MIGRATION ================ 875.142 PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 PRESSAVG: 44400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44400 0 0 0 0 0 0 0 0 0 ENERGY: 44400 3819.0829 6327.2774 5293.5930 1170.6248 -44.1335 -1557.9500 0.0000 11377.6019 7169.7149 33555.8114 298.1296 26386.0965 33610.5256 297.9643 PRESSURE: 44500 0 0 0 0 0 0 0 0 0 GPRESSURE: 44500 0 0 0 0 0 0 0 0 0 PRESSAVG: 44500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44500 0 0 0 0 0 0 0 0 0 ENERGY: 44500 3873.9761 6294.7799 5286.5422 1237.2770 -44.6593 -1666.0667 0.0000 11378.3263 7202.1705 33562.3459 299.4792 26360.1754 33623.8249 297.7515 PRESSURE: 44600 0 0 0 0 0 0 0 0 0 GPRESSURE: 44600 0 0 0 0 0 0 0 0 0 PRESSAVG: 44600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44600 0 0 0 0 0 0 0 0 0 ENERGY: 44600 3843.5709 6337.1321 5287.5413 1185.9278 -45.0364 -1585.6249 0.0000 11372.1274 7165.4102 33561.0483 297.9506 26395.6381 33624.0807 297.6047 PRESSURE: 44700 0 0 0 0 0 0 0 0 0 GPRESSURE: 44700 0 0 0 0 0 0 0 0 0 PRESSAVG: 44700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44700 0 0 0 0 0 0 0 0 0 ENERGY: 44700 3837.7354 6348.5032 5233.0387 1200.3249 -46.6639 -1608.0786 0.0000 11376.8118 7166.1098 33507.7813 297.9797 26341.6715 33570.1386 297.6563 PRESSURE: 44800 0 0 0 0 0 0 0 0 0 GPRESSURE: 44800 0 0 0 0 0 0 0 0 0 PRESSAVG: 44800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44800 0 0 0 0 0 0 0 0 0 ENERGY: 44800 3857.6352 6302.7092 5313.8608 1222.8409 -47.7445 -1618.1923 0.0000 11384.7296 7060.5457 33476.3848 293.5902 26415.8390 33536.7997 296.7815 PRESSURE: 44900 0 0 0 0 0 0 0 0 0 GPRESSURE: 44900 0 0 0 0 0 0 0 0 0 PRESSAVG: 44900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44900 0 0 0 0 0 0 0 0 0 ENERGY: 44900 3796.6302 6345.2499 5274.2644 1220.5867 -48.5922 -1587.8202 0.0000 11394.9767 7168.3561 33563.6515 298.0731 26395.2955 33624.0856 297.0920 PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 PRESSAVG: 45000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45000 0 0 0 0 0 0 0 0 0 TIMING: 45000 CPU: 882.428, 0.01896/step Wall: 886.427, 0.0190424/step, 2.41732 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 3867.8983 6277.1124 5313.8601 1206.3927 -46.7150 -1605.2417 0.0000 11395.7131 7174.8547 33583.8747 298.3433 26409.0200 33645.8626 297.7634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 0 0 0 0 0 0 0 0 0 GPRESSURE: 45100 0 0 0 0 0 0 0 0 0 PRESSAVG: 45100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45100 0 0 0 0 0 0 0 0 0 ENERGY: 45100 3911.1698 6180.2853 5277.5309 1205.8736 -47.1371 -1587.6787 0.0000 11398.1731 7220.5520 33558.7689 300.2435 26338.2169 33621.6018 296.7022 PRESSURE: 45200 0 0 0 0 0 0 0 0 0 GPRESSURE: 45200 0 0 0 0 0 0 0 0 0 PRESSAVG: 45200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45200 0 0 0 0 0 0 0 0 0 ENERGY: 45200 3881.2898 6300.3780 5336.8960 1220.2260 -46.8150 -1609.3424 0.0000 11402.8420 7068.5849 33554.0593 293.9245 26485.4744 33614.2353 297.6858 PRESSURE: 45300 0 0 0 0 0 0 0 0 0 GPRESSURE: 45300 0 0 0 0 0 0 0 0 0 PRESSAVG: 45300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45300 0 0 0 0 0 0 0 0 0 ENERGY: 45300 3885.1505 6371.0270 5259.6490 1194.7874 -46.3365 -1630.4110 0.0000 11412.0996 7085.8472 33531.8130 294.6423 26445.9658 33589.9888 297.3888 PRESSURE: 45400 0 0 0 0 0 0 0 0 0 GPRESSURE: 45400 0 0 0 0 0 0 0 0 0 PRESSAVG: 45400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45400 0 0 0 0 0 0 0 0 0 ENERGY: 45400 3832.8994 6363.9205 5267.9889 1222.0790 -45.8913 -1592.3412 0.0000 11403.8606 7023.9714 33476.4872 292.0693 26452.5159 33533.9026 297.2437 PRESSURE: 45500 0 0 0 0 0 0 0 0 0 GPRESSURE: 45500 0 0 0 0 0 0 0 0 0 PRESSAVG: 45500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45500 0 0 0 0 0 0 0 0 0 ENERGY: 45500 3824.0152 6280.6830 5266.5472 1227.1201 -46.7831 -1619.8127 0.0000 11400.1067 7148.4419 33480.3183 297.2450 26331.8764 33540.4269 296.4413 PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 PRESSAVG: 45600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45600 0 0 0 0 0 0 0 0 0 ENERGY: 45600 3898.3023 6269.2193 5282.1635 1232.6986 -44.4495 -1656.5164 0.0000 11396.6131 7132.3048 33510.3357 296.5740 26378.0309 33569.8232 296.0598 PRESSURE: 45700 0 0 0 0 0 0 0 0 0 GPRESSURE: 45700 0 0 0 0 0 0 0 0 0 PRESSAVG: 45700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45700 0 0 0 0 0 0 0 0 0 ENERGY: 45700 3880.2239 6281.0450 5235.5347 1180.6758 -47.7247 -1593.5368 0.0000 11393.1081 7150.4023 33479.7282 297.3266 26329.3259 33538.9141 296.4067 PRESSURE: 45800 0 0 0 0 0 0 0 0 0 GPRESSURE: 45800 0 0 0 0 0 0 0 0 0 PRESSAVG: 45800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45800 0 0 0 0 0 0 0 0 0 ENERGY: 45800 3902.1818 6248.0778 5213.5368 1191.8702 -46.4679 -1617.4104 0.0000 11399.1182 7185.3692 33476.2757 298.7806 26290.9065 33540.3062 295.7496 PRESSURE: 45900 0 0 0 0 0 0 0 0 0 GPRESSURE: 45900 0 0 0 0 0 0 0 0 0 PRESSAVG: 45900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45900 0 0 0 0 0 0 0 0 0 ENERGY: 45900 3877.2129 6313.7076 5242.7112 1224.6278 -44.5735 -1600.4473 0.0000 11404.2285 7084.1264 33501.5936 294.5707 26417.4673 33563.3797 296.7668 PRESSURE: 46000 0 0 0 0 0 0 0 0 0 GPRESSURE: 46000 0 0 0 0 0 0 0 0 0 PRESSAVG: 46000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46000 0 0 0 0 0 0 0 0 0 TIMING: 46000 CPU: 901.329, 0.018901/step Wall: 905.396, 0.0189695/step, 2.4028 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 3823.0593 6255.0623 5296.6413 1217.6345 -44.6160 -1563.3565 0.0000 11402.8614 7178.4075 33565.6938 298.4911 26387.2863 33631.5286 296.0623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 0 0 0 0 0 0 0 0 0 GPRESSURE: 46100 0 0 0 0 0 0 0 0 0 PRESSAVG: 46100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46100 0 0 0 0 0 0 0 0 0 ENERGY: 46100 3904.2663 6270.8281 5287.7210 1201.2436 -45.9649 -1623.4331 0.0000 11403.9680 7143.8429 33542.4719 297.0538 26398.6291 33602.3684 297.1466 PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 PRESSAVG: 46200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46200 0 0 0 0 0 0 0 0 0 ENERGY: 46200 3866.3150 6278.8374 5327.2228 1255.9800 -46.3029 -1602.3190 0.0000 11398.4320 7140.9430 33619.1084 296.9332 26478.1654 33682.8134 298.8432 PRESSURE: 46300 0 0 0 0 0 0 0 0 0 GPRESSURE: 46300 0 0 0 0 0 0 0 0 0 PRESSAVG: 46300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46300 0 0 0 0 0 0 0 0 0 ENERGY: 46300 3878.4924 6306.8011 5274.8780 1226.8605 -46.3117 -1605.5965 0.0000 11400.1709 7151.6896 33586.9843 297.3801 26435.2948 33651.3837 297.9927 PRESSURE: 46400 0 0 0 0 0 0 0 0 0 GPRESSURE: 46400 0 0 0 0 0 0 0 0 0 PRESSAVG: 46400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46400 0 0 0 0 0 0 0 0 0 ENERGY: 46400 3901.3827 6239.4204 5279.7410 1237.5359 -46.7511 -1552.8086 0.0000 11395.9338 7148.3579 33602.8120 297.2416 26454.4542 33656.2563 298.7623 PRESSURE: 46500 0 0 0 0 0 0 0 0 0 GPRESSURE: 46500 0 0 0 0 0 0 0 0 0 PRESSAVG: 46500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46500 0 0 0 0 0 0 0 0 0 ENERGY: 46500 3840.1033 6304.9209 5294.3268 1246.8080 -48.2485 -1527.4267 0.0000 11389.2844 7144.4248 33644.1930 297.0780 26499.7682 33698.5099 299.3106 PRESSURE: 46600 0 0 0 0 0 0 0 0 0 GPRESSURE: 46600 0 0 0 0 0 0 0 0 0 PRESSAVG: 46600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46600 0 0 0 0 0 0 0 0 0 ENERGY: 46600 3894.4210 6334.9542 5211.2245 1189.1900 -47.8019 -1517.4579 0.0000 11386.8133 7104.2652 33555.6084 295.4081 26451.3432 33611.5944 297.6935 PRESSURE: 46700 0 0 0 0 0 0 0 0 0 GPRESSURE: 46700 0 0 0 0 0 0 0 0 0 PRESSAVG: 46700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46700 0 0 0 0 0 0 0 0 0 ENERGY: 46700 3955.7957 6290.3826 5285.4713 1228.0629 -48.0693 -1636.5692 0.0000 11384.4252 7149.6490 33609.1480 297.2952 26459.4990 33665.0230 297.0538 PRESSURE: 46800 0 0 0 0 0 0 0 0 0 GPRESSURE: 46800 0 0 0 0 0 0 0 0 0 PRESSAVG: 46800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46800 0 0 0 0 0 0 0 0 0 ENERGY: 46800 3838.5252 6306.4867 5291.0316 1247.3271 -48.9791 -1594.6606 0.0000 11394.3301 7092.2028 33526.2639 294.9065 26434.0610 33588.7435 297.1952 PRESSURE: 46900 0 0 0 0 0 0 0 0 0 GPRESSURE: 46900 0 0 0 0 0 0 0 0 0 PRESSAVG: 46900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46900 0 0 0 0 0 0 0 0 0 ENERGY: 46900 3859.0299 6304.4545 5297.8120 1185.8659 -47.0842 -1536.8531 0.0000 11388.1978 7116.6442 33568.0670 295.9228 26451.4229 33627.6282 297.1628 PRESSURE: 47000 0 0 0 0 0 0 0 0 0 GPRESSURE: 47000 0 0 0 0 0 0 0 0 0 PRESSAVG: 47000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47000 0 0 0 0 0 0 0 0 0 TIMING: 47000 CPU: 920.234, 0.0189053/step Wall: 924.425, 0.0190286/step, 2.40501 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 3889.7858 6228.1793 5332.5399 1226.2158 -49.0883 -1582.2374 0.0000 11392.8309 7100.1610 33538.3870 295.2374 26438.2260 33605.5705 297.1164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 0 0 0 0 0 0 0 0 0 GPRESSURE: 47100 0 0 0 0 0 0 0 0 0 PRESSAVG: 47100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47100 0 0 0 0 0 0 0 0 0 ENERGY: 47100 3841.9575 6208.0781 5298.6279 1224.7050 -49.0129 -1609.5384 0.0000 11387.6470 7168.7373 33471.2015 298.0890 26302.4642 33530.6337 295.9108 PRESSURE: 47200 0 0 0 0 0 0 0 0 0 GPRESSURE: 47200 0 0 0 0 0 0 0 0 0 PRESSAVG: 47200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47200 0 0 0 0 0 0 0 0 0 ENERGY: 47200 3848.0232 6262.1149 5300.4495 1211.6315 -50.9772 -1626.9371 0.0000 11385.3719 7030.2345 33359.9110 292.3298 26329.6765 33427.7881 294.2767 PRESSURE: 47300 0 0 0 0 0 0 0 0 0 GPRESSURE: 47300 0 0 0 0 0 0 0 0 0 PRESSAVG: 47300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47300 0 0 0 0 0 0 0 0 0 ENERGY: 47300 3827.9846 6209.3544 5293.3990 1207.0483 -48.6744 -1597.3801 0.0000 11386.7691 7079.9043 33358.4053 294.3951 26278.5010 33415.4811 294.0302 PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 PRESSAVG: 47400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47400 0 0 0 0 0 0 0 0 0 ENERGY: 47400 3889.7086 6260.8644 5299.7555 1212.4888 -49.1207 -1573.4691 0.0000 11380.4674 6972.6672 33393.3621 289.9360 26420.6949 33448.3255 294.2623 PRESSURE: 47500 0 0 0 0 0 0 0 0 0 GPRESSURE: 47500 0 0 0 0 0 0 0 0 0 PRESSAVG: 47500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47500 0 0 0 0 0 0 0 0 0 ENERGY: 47500 3797.9032 6169.8864 5312.4612 1275.8680 -47.7390 -1558.8908 0.0000 11379.1842 7153.5147 33482.1880 297.4560 26328.6732 33543.9112 295.5320 PRESSURE: 47600 0 0 0 0 0 0 0 0 0 GPRESSURE: 47600 0 0 0 0 0 0 0 0 0 PRESSAVG: 47600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47600 0 0 0 0 0 0 0 0 0 ENERGY: 47600 3829.3558 6187.6239 5330.5895 1231.2179 -47.3744 -1581.2896 0.0000 11378.8901 7098.7998 33427.8130 295.1808 26329.0132 33486.3419 295.8129 PRESSURE: 47700 0 0 0 0 0 0 0 0 0 GPRESSURE: 47700 0 0 0 0 0 0 0 0 0 PRESSAVG: 47700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47700 0 0 0 0 0 0 0 0 0 ENERGY: 47700 3838.2692 6238.7428 5281.8248 1200.1580 -45.4397 -1574.3300 0.0000 11382.5892 7131.1009 33452.9153 296.5240 26321.8144 33512.7709 295.1444 PRESSURE: 47800 0 0 0 0 0 0 0 0 0 GPRESSURE: 47800 0 0 0 0 0 0 0 0 0 PRESSAVG: 47800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47800 0 0 0 0 0 0 0 0 0 ENERGY: 47800 3828.9888 6271.6213 5268.3559 1221.8454 -44.0459 -1577.5808 0.0000 11386.8982 7166.0143 33522.0972 297.9757 26356.0829 33579.6992 296.5888 PRESSURE: 47900 0 0 0 0 0 0 0 0 0 GPRESSURE: 47900 0 0 0 0 0 0 0 0 0 PRESSAVG: 47900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47900 0 0 0 0 0 0 0 0 0 ENERGY: 47900 3935.3356 6256.6835 5251.6789 1229.0669 -45.2023 -1629.5997 0.0000 11385.8949 7104.9314 33488.7892 295.4358 26383.8578 33550.6223 297.4197 PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 PRESSAVG: 48000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48000 0 0 0 0 0 0 0 0 0 TIMING: 48000 CPU: 939.108, 0.0188732/step Wall: 943.367, 0.018942/step, 2.3888 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 3842.9393 6269.0541 5285.5550 1249.2519 -48.2517 -1540.5591 0.0000 11385.1969 7146.4089 33589.5953 297.1605 26443.1864 33645.6994 297.7349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 0 0 0 0 0 0 0 0 0 GPRESSURE: 48100 0 0 0 0 0 0 0 0 0 PRESSAVG: 48100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48100 0 0 0 0 0 0 0 0 0 ENERGY: 48100 3814.3170 6259.9136 5274.9697 1255.8335 -47.4528 -1605.7396 0.0000 11385.2458 7217.9430 33555.0301 300.1350 26337.0871 33620.3255 298.3761 PRESSURE: 48200 0 0 0 0 0 0 0 0 0 GPRESSURE: 48200 0 0 0 0 0 0 0 0 0 PRESSAVG: 48200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48200 0 0 0 0 0 0 0 0 0 ENERGY: 48200 3871.5173 6331.0013 5292.8143 1216.3674 -48.3116 -1621.7620 0.0000 11383.1823 7142.1901 33566.9993 296.9851 26424.8092 33631.8698 297.8725 LDB: ============= START OF LOAD BALANCING ============== 949.193 LDB: ============== END OF LOAD BALANCING =============== 949.196 LDB: =============== DONE WITH MIGRATION ================ 949.197 PRESSURE: 48300 0 0 0 0 0 0 0 0 0 GPRESSURE: 48300 0 0 0 0 0 0 0 0 0 PRESSAVG: 48300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48300 0 0 0 0 0 0 0 0 0 ENERGY: 48300 3926.2999 6244.8271 5273.5155 1253.7458 -47.9307 -1584.2752 0.0000 11388.4312 7201.0127 33655.6262 299.4310 26454.6135 33713.4860 299.2528 LDB: ============= START OF LOAD BALANCING ============== 951.11 LDB: ============== END OF LOAD BALANCING =============== 951.11 LDB: =============== DONE WITH MIGRATION ================ 951.11 PRESSURE: 48400 0 0 0 0 0 0 0 0 0 GPRESSURE: 48400 0 0 0 0 0 0 0 0 0 PRESSAVG: 48400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48400 0 0 0 0 0 0 0 0 0 ENERGY: 48400 3808.5007 6263.2552 5290.5460 1182.9090 -47.7448 -1558.8460 0.0000 11396.0632 7216.8484 33551.5317 300.0895 26334.6833 33615.7964 299.1928 PRESSURE: 48500 0 0 0 0 0 0 0 0 0 GPRESSURE: 48500 0 0 0 0 0 0 0 0 0 PRESSAVG: 48500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48500 0 0 0 0 0 0 0 0 0 ENERGY: 48500 3902.2937 6164.1310 5285.8545 1224.5092 -50.0422 -1590.9667 0.0000 11385.1218 7166.3194 33487.2208 297.9884 26320.9014 33546.6322 296.7266 PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 PRESSAVG: 48600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48600 0 0 0 0 0 0 0 0 0 ENERGY: 48600 3735.6742 6357.5293 5236.5751 1252.3366 -49.3793 -1591.7153 0.0000 11385.6829 7097.2226 33423.9261 295.1153 26326.7035 33481.4916 296.2227 PRESSURE: 48700 0 0 0 0 0 0 0 0 0 GPRESSURE: 48700 0 0 0 0 0 0 0 0 0 PRESSAVG: 48700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48700 0 0 0 0 0 0 0 0 0 ENERGY: 48700 3819.4960 6141.3997 5280.0971 1244.0831 -48.0128 -1556.9342 0.0000 11391.6302 7142.3099 33414.0688 296.9901 26271.7590 33482.2174 295.0944 PRESSURE: 48800 0 0 0 0 0 0 0 0 0 GPRESSURE: 48800 0 0 0 0 0 0 0 0 0 PRESSAVG: 48800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48800 0 0 0 0 0 0 0 0 0 ENERGY: 48800 3908.6787 6289.1399 5326.2061 1240.7860 -48.8952 -1664.9441 0.0000 11393.3037 7038.6560 33482.9311 292.6800 26444.2751 33543.8121 295.8513 PRESSURE: 48900 0 0 0 0 0 0 0 0 0 GPRESSURE: 48900 0 0 0 0 0 0 0 0 0 PRESSAVG: 48900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48900 0 0 0 0 0 0 0 0 0 ENERGY: 48900 3843.1053 6164.3210 5257.7913 1213.9807 -49.3117 -1594.5693 0.0000 11393.1793 7146.1377 33374.6343 297.1492 26228.4966 33442.2027 294.7973 PRESSURE: 49000 0 0 0 0 0 0 0 0 0 GPRESSURE: 49000 0 0 0 0 0 0 0 0 0 PRESSAVG: 49000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49000 0 0 0 0 0 0 0 0 0 TIMING: 49000 CPU: 958.023, 0.0189158/step Wall: 962.36, 0.0189934/step, 2.39001 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 3850.7935 6241.2720 5358.5106 1144.8712 -48.1512 -1601.4496 0.0000 11387.9481 7025.6223 33359.4169 292.1380 26333.7947 33418.8378 295.3056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 0 0 0 0 0 0 0 0 0 GPRESSURE: 49100 0 0 0 0 0 0 0 0 0 PRESSAVG: 49100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49100 0 0 0 0 0 0 0 0 0 ENERGY: 49100 3862.1538 6196.6564 5242.2516 1269.9648 -47.0444 -1601.6185 0.0000 11391.6248 7084.6987 33398.6871 294.5945 26313.9884 33463.3631 293.9945 PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 PRESSAVG: 49200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49200 0 0 0 0 0 0 0 0 0 ENERGY: 49200 3863.5008 6287.3598 5255.4630 1216.6392 -46.4912 -1618.4410 0.0000 11392.0777 7144.6023 33494.7107 297.0854 26350.1083 33552.0748 295.9587 PRESSURE: 49300 0 0 0 0 0 0 0 0 0 GPRESSURE: 49300 0 0 0 0 0 0 0 0 0 PRESSAVG: 49300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49300 0 0 0 0 0 0 0 0 0 ENERGY: 49300 3853.5307 6189.5830 5306.4758 1251.9869 -46.1867 -1572.2588 0.0000 11383.8402 7089.6147 33456.5857 294.7989 26366.9710 33518.6770 295.3697 PRESSURE: 49400 0 0 0 0 0 0 0 0 0 GPRESSURE: 49400 0 0 0 0 0 0 0 0 0 PRESSAVG: 49400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49400 0 0 0 0 0 0 0 0 0 ENERGY: 49400 3871.1144 6245.6368 5265.9434 1225.7836 -46.9524 -1585.9126 0.0000 11384.5327 7141.4265 33501.5725 296.9533 26360.1460 33563.7389 297.0114 PRESSURE: 49500 0 0 0 0 0 0 0 0 0 GPRESSURE: 49500 0 0 0 0 0 0 0 0 0 PRESSAVG: 49500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49500 0 0 0 0 0 0 0 0 0 ENERGY: 49500 3876.6533 6304.7416 5255.7876 1230.0846 -47.3856 -1586.1982 0.0000 11395.5539 7071.9198 33501.1570 294.0631 26429.2371 33559.7445 296.5125 PRESSURE: 49600 0 0 0 0 0 0 0 0 0 GPRESSURE: 49600 0 0 0 0 0 0 0 0 0 PRESSAVG: 49600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49600 0 0 0 0 0 0 0 0 0 ENERGY: 49600 3912.5907 6239.8620 5304.7418 1213.9105 -47.1519 -1681.4335 0.0000 11400.7235 7145.5926 33488.8358 297.1266 26343.2432 33550.2755 296.4641 PRESSURE: 49700 0 0 0 0 0 0 0 0 0 GPRESSURE: 49700 0 0 0 0 0 0 0 0 0 PRESSAVG: 49700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49700 0 0 0 0 0 0 0 0 0 ENERGY: 49700 3874.1285 6250.0319 5270.5025 1246.1977 -46.7690 -1609.9148 0.0000 11397.0457 7083.9196 33465.1420 294.5621 26381.2224 33521.0127 296.2431 PRESSURE: 49800 0 0 0 0 0 0 0 0 0 GPRESSURE: 49800 0 0 0 0 0 0 0 0 0 PRESSAVG: 49800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49800 0 0 0 0 0 0 0 0 0 ENERGY: 49800 3758.1589 6322.8625 5283.7060 1233.9815 -48.2434 -1586.6179 0.0000 11390.4122 7148.3379 33502.5975 297.2407 26354.2596 33562.1704 295.5759 PRESSURE: 49900 0 0 0 0 0 0 0 0 0 GPRESSURE: 49900 0 0 0 0 0 0 0 0 0 PRESSAVG: 49900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49900 0 0 0 0 0 0 0 0 0 ENERGY: 49900 3844.7823 6382.5618 5261.8745 1228.1565 -50.0004 -1605.7042 0.0000 11398.0473 7114.3700 33574.0879 295.8283 26459.7179 33626.8888 298.1226 PRESSURE: 50000 0 0 0 0 0 0 0 0 0 GPRESSURE: 50000 0 0 0 0 0 0 0 0 0 PRESSAVG: 50000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50000 0 0 0 0 0 0 0 0 0 TIMING: 50000 CPU: 976.911, 0.0188879/step Wall: 981.313, 0.0189524/step, 2.37959 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 3847.8706 6184.8498 5305.2403 1278.9006 -48.8314 -1569.1101 0.0000 11394.8520 7147.6789 33541.4508 297.2133 26393.7719 33609.0235 297.6639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 0 0 0 0 0 0 0 0 0 GPRESSURE: 50100 0 0 0 0 0 0 0 0 0 PRESSAVG: 50100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50100 0 0 0 0 0 0 0 0 0 ENERGY: 50100 3846.9663 6304.5217 5362.5214 1180.3671 -47.6850 -1628.0244 0.0000 11400.2761 7133.4073 33552.3506 296.6199 26418.9432 33612.4037 297.5959 PRESSURE: 50200 0 0 0 0 0 0 0 0 0 GPRESSURE: 50200 0 0 0 0 0 0 0 0 0 PRESSAVG: 50200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50200 0 0 0 0 0 0 0 0 0 ENERGY: 50200 3803.5808 6237.6523 5264.5424 1260.6677 -48.3473 -1580.9748 0.0000 11406.3453 7176.0649 33519.5314 298.3937 26343.4665 33580.8233 297.5507 PRESSURE: 50300 0 0 0 0 0 0 0 0 0 GPRESSURE: 50300 0 0 0 0 0 0 0 0 0 PRESSAVG: 50300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50300 0 0 0 0 0 0 0 0 0 ENERGY: 50300 3938.1572 6237.5787 5303.8584 1230.2832 -48.3677 -1665.0089 0.0000 11402.8685 7080.5064 33479.8757 294.4202 26399.3694 33546.7537 297.5923 PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 PRESSAVG: 50400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50400 0 0 0 0 0 0 0 0 0 ENERGY: 50400 3837.2912 6322.4470 5234.8418 1254.8463 -47.9649 -1668.5960 0.0000 11401.0242 7144.8176 33478.7071 297.0943 26333.8895 33545.4843 296.8286 PRESSURE: 50500 0 0 0 0 0 0 0 0 0 GPRESSURE: 50500 0 0 0 0 0 0 0 0 0 PRESSAVG: 50500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50500 0 0 0 0 0 0 0 0 0 ENERGY: 50500 3858.7509 6186.6225 5286.9769 1241.2966 -46.9972 -1586.7310 0.0000 11393.9362 7285.2179 33619.0728 302.9324 26333.8549 33684.8729 298.0561 PRESSURE: 50600 0 0 0 0 0 0 0 0 0 GPRESSURE: 50600 0 0 0 0 0 0 0 0 0 PRESSAVG: 50600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50600 0 0 0 0 0 0 0 0 0 ENERGY: 50600 3920.9001 6365.1672 5305.1346 1218.1783 -45.9360 -1664.7856 0.0000 11396.0883 7039.4151 33534.1621 292.7115 26494.7470 33595.9999 299.2443 PRESSURE: 50700 0 0 0 0 0 0 0 0 0 GPRESSURE: 50700 0 0 0 0 0 0 0 0 0 PRESSAVG: 50700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50700 0 0 0 0 0 0 0 0 0 ENERGY: 50700 3928.0628 6156.2826 5316.5872 1258.1486 -46.4826 -1616.4969 0.0000 11397.3950 7143.2692 33536.7659 297.0300 26393.4967 33594.6540 297.1566 PRESSURE: 50800 0 0 0 0 0 0 0 0 0 GPRESSURE: 50800 0 0 0 0 0 0 0 0 0 PRESSAVG: 50800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50800 0 0 0 0 0 0 0 0 0 ENERGY: 50800 3883.8411 6253.3042 5312.7088 1218.0188 -46.1347 -1644.4223 0.0000 11393.8457 7040.6510 33411.8125 292.7629 26371.1615 33472.8825 295.6983 PRESSURE: 50900 0 0 0 0 0 0 0 0 0 GPRESSURE: 50900 0 0 0 0 0 0 0 0 0 PRESSAVG: 50900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50900 0 0 0 0 0 0 0 0 0 ENERGY: 50900 3832.3274 6261.9362 5290.5369 1239.2428 -46.0359 -1681.1750 0.0000 11389.3748 7184.3690 33470.5762 298.7390 26286.2072 33531.6993 296.3144 PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 PRESSAVG: 51000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51000 0 0 0 0 0 0 0 0 0 TIMING: 51000 CPU: 995.818, 0.018907/step Wall: 1000.32, 0.0190084/step, 2.38132 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 3817.5553 6268.6193 5283.5345 1255.3301 -46.0270 -1635.7502 0.0000 11383.4026 7236.8764 33563.5409 300.9223 26326.6645 33633.1702 298.4316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 0 0 0 0 0 0 0 0 0 GPRESSURE: 51100 0 0 0 0 0 0 0 0 0 PRESSAVG: 51100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51100 0 0 0 0 0 0 0 0 0 ENERGY: 51100 3863.0147 6317.1334 5282.8614 1209.4686 -46.4885 -1645.5316 0.0000 11391.9884 7237.8556 33610.3020 300.9630 26372.4463 33674.3213 299.6550 PRESSURE: 51200 0 0 0 0 0 0 0 0 0 GPRESSURE: 51200 0 0 0 0 0 0 0 0 0 PRESSAVG: 51200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51200 0 0 0 0 0 0 0 0 0 ENERGY: 51200 3933.5128 6353.4555 5250.8532 1241.4136 -46.6068 -1635.9250 0.0000 11395.2389 7175.1088 33667.0510 298.3539 26491.9422 33729.3925 300.4755 PRESSURE: 51300 0 0 0 0 0 0 0 0 0 GPRESSURE: 51300 0 0 0 0 0 0 0 0 0 PRESSAVG: 51300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51300 0 0 0 0 0 0 0 0 0 ENERGY: 51300 3912.4327 6287.5185 5331.4200 1226.5783 -47.6912 -1547.1721 0.0000 11389.9506 7201.2038 33754.2407 299.4390 26553.0369 33812.5503 300.5719 PRESSURE: 51400 0 0 0 0 0 0 0 0 0 GPRESSURE: 51400 0 0 0 0 0 0 0 0 0 PRESSAVG: 51400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51400 0 0 0 0 0 0 0 0 0 ENERGY: 51400 3845.4501 6323.7618 5312.6456 1230.2628 -47.7460 -1617.5081 0.0000 11381.7895 7199.1470 33627.8027 299.3535 26428.6557 33689.5268 301.1430 PRESSURE: 51500 0 0 0 0 0 0 0 0 0 GPRESSURE: 51500 0 0 0 0 0 0 0 0 0 PRESSAVG: 51500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51500 0 0 0 0 0 0 0 0 0 ENERGY: 51500 3842.7135 6338.5902 5290.1368 1221.2705 -47.5532 -1613.1130 0.0000 11376.8219 7071.5150 33480.3817 294.0463 26408.8667 33542.4149 296.6247 PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 PRESSAVG: 51600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51600 0 0 0 0 0 0 0 0 0 ENERGY: 51600 3880.3383 6276.8112 5282.3938 1220.9141 -48.0460 -1629.3118 0.0000 11376.3113 7155.5762 33514.9872 297.5417 26359.4110 33575.3505 296.4301 PRESSURE: 51700 0 0 0 0 0 0 0 0 0 GPRESSURE: 51700 0 0 0 0 0 0 0 0 0 PRESSAVG: 51700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51700 0 0 0 0 0 0 0 0 0 ENERGY: 51700 3888.7946 6154.0672 5298.9427 1263.1381 -47.5630 -1634.6146 0.0000 11373.5089 7230.0912 33526.3651 300.6402 26296.2738 33593.0972 298.2004 PRESSURE: 51800 0 0 0 0 0 0 0 0 0 GPRESSURE: 51800 0 0 0 0 0 0 0 0 0 PRESSAVG: 51800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51800 0 0 0 0 0 0 0 0 0 ENERGY: 51800 3921.8988 6295.7904 5321.3399 1268.4401 -48.3509 -1657.0461 0.0000 11369.9912 7185.2597 33657.3231 298.7760 26472.0634 33712.5699 298.5880 PRESSURE: 51900 0 0 0 0 0 0 0 0 0 GPRESSURE: 51900 0 0 0 0 0 0 0 0 0 PRESSAVG: 51900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51900 0 0 0 0 0 0 0 0 0 ENERGY: 51900 3833.9805 6340.9166 5292.5822 1227.7471 -48.4292 -1599.4697 0.0000 11365.7121 7249.8755 33662.9151 301.4628 26413.0396 33728.9314 300.5703 PRESSURE: 52000 0 0 0 0 0 0 0 0 0 GPRESSURE: 52000 0 0 0 0 0 0 0 0 0 PRESSAVG: 52000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52000 0 0 0 0 0 0 0 0 0 TIMING: 52000 CPU: 1014.74, 0.0189231/step Wall: 1019.31, 0.0189931/step, 2.37413 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 3861.5353 6298.9899 5329.1593 1211.3603 -47.4059 -1637.9659 0.0000 11378.6011 7198.9803 33593.2543 299.3465 26394.2740 33657.6716 299.2601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 0 0 0 0 0 0 0 0 0 GPRESSURE: 52100 0 0 0 0 0 0 0 0 0 PRESSAVG: 52100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52100 0 0 0 0 0 0 0 0 0 ENERGY: 52100 3837.1850 6289.1811 5320.4837 1242.4509 -48.1981 -1603.9783 0.0000 11383.2575 7171.5349 33591.9167 298.2053 26420.3818 33652.4956 299.9116 PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 PRESSAVG: 52200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52200 0 0 0 0 0 0 0 0 0 ENERGY: 52200 3782.8470 6315.8677 5368.7375 1255.1383 -46.6308 -1590.5182 0.0000 11373.3871 7214.4262 33673.2547 299.9888 26458.8286 33736.7581 298.7525 LDB: ============= START OF LOAD BALANCING ============== 1025.15 LDB: ============== END OF LOAD BALANCING =============== 1025.16 LDB: =============== DONE WITH MIGRATION ================ 1025.16 PRESSURE: 52300 0 0 0 0 0 0 0 0 0 GPRESSURE: 52300 0 0 0 0 0 0 0 0 0 PRESSAVG: 52300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52300 0 0 0 0 0 0 0 0 0 ENERGY: 52300 3793.9906 6316.6130 5340.0737 1271.9546 -46.8381 -1609.0679 0.0000 11383.0235 7276.9308 33726.6801 302.5878 26449.7494 33784.8199 301.5523 LDB: ============= START OF LOAD BALANCING ============== 1027.07 LDB: ============== END OF LOAD BALANCING =============== 1027.07 LDB: =============== DONE WITH MIGRATION ================ 1027.07 PRESSURE: 52400 0 0 0 0 0 0 0 0 0 GPRESSURE: 52400 0 0 0 0 0 0 0 0 0 PRESSAVG: 52400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52400 0 0 0 0 0 0 0 0 0 ENERGY: 52400 3835.1583 6329.9708 5334.1542 1238.9188 -47.7519 -1576.6302 0.0000 11382.5458 7243.4072 33739.7731 301.1939 26496.3659 33802.9300 301.7901 PRESSURE: 52500 0 0 0 0 0 0 0 0 0 GPRESSURE: 52500 0 0 0 0 0 0 0 0 0 PRESSAVG: 52500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52500 0 0 0 0 0 0 0 0 0 ENERGY: 52500 3859.9226 6295.0536 5322.1824 1212.2894 -47.4679 -1545.9009 0.0000 11384.4590 7208.6984 33689.2365 299.7506 26480.5381 33744.0040 300.8776 PRESSURE: 52600 0 0 0 0 0 0 0 0 0 GPRESSURE: 52600 0 0 0 0 0 0 0 0 0 PRESSAVG: 52600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52600 0 0 0 0 0 0 0 0 0 ENERGY: 52600 3853.1452 6268.9400 5267.9881 1262.8676 -48.0682 -1532.7585 0.0000 11379.6173 7169.9369 33621.6683 298.1389 26451.7314 33680.0118 300.1322 PRESSURE: 52700 0 0 0 0 0 0 0 0 0 GPRESSURE: 52700 0 0 0 0 0 0 0 0 0 PRESSAVG: 52700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52700 0 0 0 0 0 0 0 0 0 ENERGY: 52700 3841.5929 6285.4996 5263.5192 1268.3389 -47.8803 -1616.3949 0.0000 11385.5770 7108.9540 33489.2064 295.6031 26380.2525 33552.0053 297.5980 PRESSURE: 52800 0 0 0 0 0 0 0 0 0 GPRESSURE: 52800 0 0 0 0 0 0 0 0 0 PRESSAVG: 52800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52800 0 0 0 0 0 0 0 0 0 ENERGY: 52800 3817.5732 6290.9492 5313.8434 1240.9774 -46.5648 -1604.1339 0.0000 11386.0105 7104.1557 33502.8106 295.4036 26398.6549 33563.6793 296.8013 PRESSURE: 52900 0 0 0 0 0 0 0 0 0 GPRESSURE: 52900 0 0 0 0 0 0 0 0 0 PRESSAVG: 52900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52900 0 0 0 0 0 0 0 0 0 ENERGY: 52900 3809.5917 6201.5055 5328.4013 1227.1090 -47.1191 -1676.7189 0.0000 11397.4585 7283.6168 33523.8447 302.8659 26240.2279 33587.8810 296.9306 PRESSURE: 53000 0 0 0 0 0 0 0 0 0 GPRESSURE: 53000 0 0 0 0 0 0 0 0 0 PRESSAVG: 53000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53000 0 0 0 0 0 0 0 0 0 TIMING: 53000 CPU: 1033.69, 0.0189456/step Wall: 1038.34, 0.0190255/step, 2.3729 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 3871.4844 6321.5047 5261.6546 1222.2840 -47.5152 -1582.1678 0.0000 11397.3772 7133.2566 33577.8785 296.6136 26444.6219 33640.1377 299.3235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 0 0 0 0 0 0 0 0 0 GPRESSURE: 53100 0 0 0 0 0 0 0 0 0 PRESSAVG: 53100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53100 0 0 0 0 0 0 0 0 0 ENERGY: 53100 3865.7548 6299.3186 5300.1314 1232.4750 -46.8576 -1535.3486 0.0000 11398.2890 7154.3746 33668.1371 297.4917 26513.7625 33722.7816 299.1943 PRESSURE: 53200 0 0 0 0 0 0 0 0 0 GPRESSURE: 53200 0 0 0 0 0 0 0 0 0 PRESSAVG: 53200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53200 0 0 0 0 0 0 0 0 0 ENERGY: 53200 3929.4639 6329.8660 5311.6351 1213.9840 -46.4265 -1676.3597 0.0000 11419.8717 7178.4581 33660.4926 298.4932 26482.0345 33723.5446 300.1668 PRESSURE: 53300 0 0 0 0 0 0 0 0 0 GPRESSURE: 53300 0 0 0 0 0 0 0 0 0 PRESSAVG: 53300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53300 0 0 0 0 0 0 0 0 0 ENERGY: 53300 3868.1043 6247.2252 5315.2660 1253.5111 -46.3293 -1579.0481 0.0000 11415.9690 7150.1809 33624.8792 297.3174 26474.6983 33689.9322 298.9610 PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 PRESSAVG: 53400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53400 0 0 0 0 0 0 0 0 0 ENERGY: 53400 3833.5059 6341.8515 5271.9503 1203.7676 -45.7514 -1590.6514 0.0000 11411.3995 7251.4976 33677.5696 301.5303 26426.0721 33738.0463 300.5944 PRESSURE: 53500 0 0 0 0 0 0 0 0 0 GPRESSURE: 53500 0 0 0 0 0 0 0 0 0 PRESSAVG: 53500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53500 0 0 0 0 0 0 0 0 0 ENERGY: 53500 3872.7283 6302.2049 5319.3904 1224.7702 -46.8981 -1609.6987 0.0000 11403.6438 7188.5996 33654.7404 298.9149 26466.1408 33712.4529 300.0354 PRESSURE: 53600 0 0 0 0 0 0 0 0 0 GPRESSURE: 53600 0 0 0 0 0 0 0 0 0 PRESSAVG: 53600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53600 0 0 0 0 0 0 0 0 0 ENERGY: 53600 3803.0682 6289.3064 5298.4847 1235.9956 -44.7384 -1614.8815 0.0000 11385.4544 7214.8965 33567.5859 300.0084 26352.6894 33633.3693 299.2366 PRESSURE: 53700 0 0 0 0 0 0 0 0 0 GPRESSURE: 53700 0 0 0 0 0 0 0 0 0 PRESSAVG: 53700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53700 0 0 0 0 0 0 0 0 0 ENERGY: 53700 3850.8665 6269.7770 5298.4364 1249.3368 -46.0574 -1606.4140 0.0000 11378.2390 7153.6866 33547.8710 297.4631 26394.1845 33602.0507 299.2417 PRESSURE: 53800 0 0 0 0 0 0 0 0 0 GPRESSURE: 53800 0 0 0 0 0 0 0 0 0 PRESSAVG: 53800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53800 0 0 0 0 0 0 0 0 0 ENERGY: 53800 3876.1365 6245.6949 5279.2812 1221.7081 -45.9043 -1615.1386 0.0000 11378.8259 7186.9265 33527.5303 298.8453 26340.6038 33588.0719 299.7421 PRESSURE: 53900 0 0 0 0 0 0 0 0 0 GPRESSURE: 53900 0 0 0 0 0 0 0 0 0 PRESSAVG: 53900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53900 0 0 0 0 0 0 0 0 0 ENERGY: 53900 3908.8549 6229.5535 5329.5374 1200.0327 -45.3449 -1672.9299 0.0000 11386.4638 7157.7713 33493.9390 297.6330 26336.1676 33560.2001 298.2041 PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 PRESSAVG: 54000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54000 0 0 0 0 0 0 0 0 0 TIMING: 54000 CPU: 1052.61, 0.0189247/step Wall: 1057.33, 0.0189916/step, 2.3634 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 3842.3964 6265.9453 5300.3920 1217.3776 -43.4483 -1596.0238 0.0000 11385.0715 7067.1433 33438.8539 293.8645 26371.7105 33493.7398 296.2838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 0 0 0 0 0 0 0 0 0 GPRESSURE: 54100 0 0 0 0 0 0 0 0 0 PRESSAVG: 54100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54100 0 0 0 0 0 0 0 0 0 ENERGY: 54100 3878.2435 6300.2249 5315.9908 1209.6689 -43.7600 -1612.5606 0.0000 11392.3255 7078.3011 33518.4342 294.3285 26440.1331 33575.8087 297.1577 PRESSURE: 54200 0 0 0 0 0 0 0 0 0 GPRESSURE: 54200 0 0 0 0 0 0 0 0 0 PRESSAVG: 54200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54200 0 0 0 0 0 0 0 0 0 ENERGY: 54200 3897.5865 6219.2339 5290.2224 1225.2520 -43.7479 -1606.9537 0.0000 11392.5223 7205.3530 33579.4685 299.6115 26374.1155 33636.7438 297.7378 PRESSURE: 54300 0 0 0 0 0 0 0 0 0 GPRESSURE: 54300 0 0 0 0 0 0 0 0 0 PRESSAVG: 54300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54300 0 0 0 0 0 0 0 0 0 ENERGY: 54300 3804.7663 6344.2654 5280.2594 1204.5492 -43.2221 -1566.6723 0.0000 11391.6138 7170.7299 33586.2896 298.1718 26415.5597 33650.8103 299.5440 PRESSURE: 54400 0 0 0 0 0 0 0 0 0 GPRESSURE: 54400 0 0 0 0 0 0 0 0 0 PRESSAVG: 54400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54400 0 0 0 0 0 0 0 0 0 ENERGY: 54400 3781.5253 6259.6209 5303.7994 1229.4129 -44.2001 -1535.3167 0.0000 11395.5016 7155.3339 33545.6771 297.5316 26390.3433 33607.9300 298.7816 PRESSURE: 54500 0 0 0 0 0 0 0 0 0 GPRESSURE: 54500 0 0 0 0 0 0 0 0 0 PRESSAVG: 54500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54500 0 0 0 0 0 0 0 0 0 ENERGY: 54500 3849.7917 6274.7683 5296.5798 1233.8897 -46.8044 -1580.9570 0.0000 11407.8009 7123.8559 33558.9249 296.2227 26435.0690 33619.7497 299.0564 PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 PRESSAVG: 54600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54600 0 0 0 0 0 0 0 0 0 ENERGY: 54600 3793.6055 6269.6976 5314.1076 1224.4209 -48.6628 -1608.0689 0.0000 11405.9206 7162.4403 33513.4606 297.8271 26351.0203 33576.5502 296.7262 PRESSURE: 54700 0 0 0 0 0 0 0 0 0 GPRESSURE: 54700 0 0 0 0 0 0 0 0 0 PRESSAVG: 54700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54700 0 0 0 0 0 0 0 0 0 ENERGY: 54700 3780.2142 6295.4925 5231.1989 1242.6660 -48.3569 -1543.7999 0.0000 11397.6807 7107.8771 33462.9728 295.5583 26355.0956 33521.3640 297.6398 PRESSURE: 54800 0 0 0 0 0 0 0 0 0 GPRESSURE: 54800 0 0 0 0 0 0 0 0 0 PRESSAVG: 54800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54800 0 0 0 0 0 0 0 0 0 ENERGY: 54800 3848.5053 6181.0445 5266.8689 1297.9438 -48.1632 -1571.6007 0.0000 11398.7286 7121.2756 33494.6029 296.1154 26373.3273 33557.0778 296.8471 PRESSURE: 54900 0 0 0 0 0 0 0 0 0 GPRESSURE: 54900 0 0 0 0 0 0 0 0 0 PRESSAVG: 54900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54900 0 0 0 0 0 0 0 0 0 ENERGY: 54900 3846.5158 6212.0838 5254.3029 1210.0805 -46.9651 -1546.7942 0.0000 11391.6104 7229.9704 33550.8045 300.6352 26320.8342 33618.6004 298.4869 PRESSURE: 55000 0 0 0 0 0 0 0 0 0 GPRESSURE: 55000 0 0 0 0 0 0 0 0 0 PRESSAVG: 55000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55000 0 0 0 0 0 0 0 0 0 TIMING: 55000 CPU: 1071.49, 0.0188798/step Wall: 1076.33, 0.018999/step, 2.35905 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 3820.2223 6300.3282 5318.4994 1265.5350 -47.1584 -1597.0695 0.0000 11395.8886 7138.7018 33594.9474 296.8400 26456.2456 33652.3153 298.9815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55100 0 0 0 0 0 0 0 0 0 GPRESSURE: 55100 0 0 0 0 0 0 0 0 0 PRESSAVG: 55100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55100 0 0 0 0 0 0 0 0 0 ENERGY: 55100 3832.9960 6252.5708 5348.2541 1242.8582 -48.4082 -1576.6205 0.0000 11395.1791 7208.9935 33655.8229 299.7629 26446.8294 33717.6510 300.7085 PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 PRESSAVG: 55200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55200 0 0 0 0 0 0 0 0 0 ENERGY: 55200 3772.6592 6264.8288 5334.7192 1262.5903 -47.4285 -1618.3755 0.0000 11396.2825 7273.8492 33639.1251 302.4597 26365.2760 33699.6398 301.5684 PRESSURE: 55300 0 0 0 0 0 0 0 0 0 GPRESSURE: 55300 0 0 0 0 0 0 0 0 0 PRESSAVG: 55300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55300 0 0 0 0 0 0 0 0 0 ENERGY: 55300 3872.4495 6294.7896 5337.6815 1257.3556 -45.9918 -1589.9658 0.0000 11400.4101 7112.7195 33639.4484 295.7597 26526.7288 33699.3108 300.4073 PRESSURE: 55400 0 0 0 0 0 0 0 0 0 GPRESSURE: 55400 0 0 0 0 0 0 0 0 0 PRESSAVG: 55400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55400 0 0 0 0 0 0 0 0 0 ENERGY: 55400 3838.5805 6282.0323 5274.7743 1259.5190 -46.6179 -1552.0673 0.0000 11397.8330 7119.5955 33573.6495 296.0456 26454.0540 33632.4215 299.6552 PRESSURE: 55500 0 0 0 0 0 0 0 0 0 GPRESSURE: 55500 0 0 0 0 0 0 0 0 0 PRESSAVG: 55500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55500 0 0 0 0 0 0 0 0 0 ENERGY: 55500 3924.7572 6168.3476 5274.7978 1296.5496 -44.8826 -1611.7684 0.0000 11400.4882 7142.1997 33550.4890 296.9855 26408.2893 33614.6831 300.9153 PRESSURE: 55600 0 0 0 0 0 0 0 0 0 GPRESSURE: 55600 0 0 0 0 0 0 0 0 0 PRESSAVG: 55600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55600 0 0 0 0 0 0 0 0 0 ENERGY: 55600 3764.4857 6261.7376 5330.3498 1226.2380 -45.7115 -1635.5838 0.0000 11399.0968 7177.6336 33478.2464 298.4589 26300.6128 33544.9338 298.0711 PRESSURE: 55700 0 0 0 0 0 0 0 0 0 GPRESSURE: 55700 0 0 0 0 0 0 0 0 0 PRESSAVG: 55700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55700 0 0 0 0 0 0 0 0 0 ENERGY: 55700 3803.1891 6324.8753 5296.3967 1236.6072 -45.8326 -1597.3769 0.0000 11394.3913 7200.0917 33612.3418 299.3927 26412.2501 33663.9266 299.6790 PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 PRESSAVG: 55800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55800 0 0 0 0 0 0 0 0 0 ENERGY: 55800 3739.3324 6300.4129 5269.8738 1263.0707 -44.6336 -1660.2012 0.0000 11397.7642 7281.1980 33546.8172 302.7653 26265.6193 33612.8018 300.2866 PRESSURE: 55900 0 0 0 0 0 0 0 0 0 GPRESSURE: 55900 0 0 0 0 0 0 0 0 0 PRESSAVG: 55900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55900 0 0 0 0 0 0 0 0 0 ENERGY: 55900 3800.3658 6217.5093 5283.7745 1258.1421 -46.6524 -1587.8166 0.0000 11394.1672 7216.9421 33536.4319 300.0934 26319.4898 33593.6503 299.4411 PRESSURE: 56000 0 0 0 0 0 0 0 0 0 GPRESSURE: 56000 0 0 0 0 0 0 0 0 0 PRESSAVG: 56000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56000 0 0 0 0 0 0 0 0 0 TIMING: 56000 CPU: 1090.39, 0.0189/step Wall: 1095.31, 0.0189766/step, 2.35099 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 3796.5006 6347.4459 5314.2790 1215.6812 -47.8149 -1672.0448 0.0000 11391.0553 7218.4943 33563.5966 300.1580 26345.1023 33631.1639 300.8198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56100 0 0 0 0 0 0 0 0 0 GPRESSURE: 56100 0 0 0 0 0 0 0 0 0 PRESSAVG: 56100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56100 0 0 0 0 0 0 0 0 0 ENERGY: 56100 3815.6146 6331.0927 5276.8171 1252.1055 -47.0302 -1643.7396 0.0000 11384.3487 7221.3904 33590.5992 300.2784 26369.2088 33653.7281 299.5992 PRESSURE: 56200 0 0 0 0 0 0 0 0 0 GPRESSURE: 56200 0 0 0 0 0 0 0 0 0 PRESSAVG: 56200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56200 0 0 0 0 0 0 0 0 0 ENERGY: 56200 3804.2481 6238.0454 5292.8840 1267.5300 -48.4295 -1588.4416 0.0000 11382.4989 7289.9287 33638.2640 303.1283 26348.3353 33701.3280 301.8525 LDB: ============= START OF LOAD BALANCING ============== 1101.14 LDB: ============== END OF LOAD BALANCING =============== 1101.14 LDB: =============== DONE WITH MIGRATION ================ 1101.14 PRESSURE: 56300 0 0 0 0 0 0 0 0 0 GPRESSURE: 56300 0 0 0 0 0 0 0 0 0 PRESSAVG: 56300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56300 0 0 0 0 0 0 0 0 0 ENERGY: 56300 3865.4718 6334.3968 5294.4277 1241.1783 -48.8598 -1632.4668 0.0000 11381.7604 7200.2502 33636.1586 299.3993 26435.9084 33694.2919 301.7030 LDB: ============= START OF LOAD BALANCING ============== 1103.06 LDB: ============== END OF LOAD BALANCING =============== 1103.06 LDB: =============== DONE WITH MIGRATION ================ 1103.06 PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 PRESSAVG: 56400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56400 0 0 0 0 0 0 0 0 0 ENERGY: 56400 3801.8009 6425.9409 5304.5003 1212.5098 -46.9380 -1601.5467 0.0000 11385.1991 7144.0355 33625.5018 297.0618 26481.4663 33685.3153 302.0741 PRESSURE: 56500 0 0 0 0 0 0 0 0 0 GPRESSURE: 56500 0 0 0 0 0 0 0 0 0 PRESSAVG: 56500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56500 0 0 0 0 0 0 0 0 0 ENERGY: 56500 3778.5973 6273.6291 5286.8218 1233.2689 -47.2409 -1560.1587 0.0000 11384.2339 7245.6487 33594.8001 301.2871 26349.1514 33651.1839 300.7475 PRESSURE: 56600 0 0 0 0 0 0 0 0 0 GPRESSURE: 56600 0 0 0 0 0 0 0 0 0 PRESSAVG: 56600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56600 0 0 0 0 0 0 0 0 0 ENERGY: 56600 3740.3316 6278.9175 5279.9189 1266.9631 -47.7913 -1614.9472 0.0000 11385.0961 7227.3056 33515.7944 300.5243 26288.4888 33576.6078 299.9328 PRESSURE: 56700 0 0 0 0 0 0 0 0 0 GPRESSURE: 56700 0 0 0 0 0 0 0 0 0 PRESSAVG: 56700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56700 0 0 0 0 0 0 0 0 0 ENERGY: 56700 3817.9403 6224.8824 5300.3842 1256.5872 -47.5046 -1591.2287 0.0000 11383.0146 7167.9296 33512.0050 298.0554 26344.0754 33572.1469 299.7632 PRESSURE: 56800 0 0 0 0 0 0 0 0 0 GPRESSURE: 56800 0 0 0 0 0 0 0 0 0 PRESSAVG: 56800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56800 0 0 0 0 0 0 0 0 0 ENERGY: 56800 3847.5869 6154.3167 5275.8168 1244.8812 -45.5718 -1586.3750 0.0000 11389.6753 7233.9069 33514.2370 300.7988 26280.3301 33571.8377 298.8241 PRESSURE: 56900 0 0 0 0 0 0 0 0 0 GPRESSURE: 56900 0 0 0 0 0 0 0 0 0 PRESSAVG: 56900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56900 0 0 0 0 0 0 0 0 0 ENERGY: 56900 3803.4682 6151.8120 5306.0805 1231.1661 -47.6032 -1603.3530 0.0000 11389.2988 7157.3117 33388.1813 297.6139 26230.8695 33456.7942 297.9703 PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 PRESSAVG: 57000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57000 0 0 0 0 0 0 0 0 0 TIMING: 57000 CPU: 1109.33, 0.0189433/step Wall: 1114.32, 0.0190113/step, 2.35 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 3789.5078 6256.3505 5298.2859 1253.4351 -47.3570 -1594.3986 0.0000 11381.9089 7122.4240 33460.1565 296.1632 26337.7325 33520.5422 297.3047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57100 0 0 0 0 0 0 0 0 0 GPRESSURE: 57100 0 0 0 0 0 0 0 0 0 PRESSAVG: 57100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57100 0 0 0 0 0 0 0 0 0 ENERGY: 57100 3758.9542 6249.4339 5322.0743 1232.4922 -49.2360 -1632.7944 0.0000 11387.1183 7182.6768 33450.7194 298.6686 26268.0426 33513.1307 299.5642 PRESSURE: 57200 0 0 0 0 0 0 0 0 0 GPRESSURE: 57200 0 0 0 0 0 0 0 0 0 PRESSAVG: 57200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57200 0 0 0 0 0 0 0 0 0 ENERGY: 57200 3750.1053 6213.5421 5308.9912 1239.0876 -47.6109 -1649.2017 0.0000 11389.0023 7153.5544 33357.4702 297.4576 26203.9158 33416.8856 296.8340 PRESSURE: 57300 0 0 0 0 0 0 0 0 0 GPRESSURE: 57300 0 0 0 0 0 0 0 0 0 PRESSAVG: 57300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57300 0 0 0 0 0 0 0 0 0 ENERGY: 57300 3793.5393 6244.8742 5280.1759 1245.9444 -46.5854 -1649.8118 0.0000 11403.1906 7067.7339 33339.0610 293.8891 26271.3272 33400.9499 294.9608 PRESSURE: 57400 0 0 0 0 0 0 0 0 0 GPRESSURE: 57400 0 0 0 0 0 0 0 0 0 PRESSAVG: 57400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57400 0 0 0 0 0 0 0 0 0 ENERGY: 57400 3781.5034 6307.5217 5267.4881 1238.3491 -46.2639 -1631.2072 0.0000 11403.8255 7097.7484 33418.9652 295.1371 26321.2168 33475.1798 296.8143 PRESSURE: 57500 0 0 0 0 0 0 0 0 0 GPRESSURE: 57500 0 0 0 0 0 0 0 0 0 PRESSAVG: 57500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57500 0 0 0 0 0 0 0 0 0 ENERGY: 57500 3796.2896 6306.8986 5268.5162 1246.4055 -48.4171 -1672.0547 0.0000 11411.4045 7144.3731 33453.4155 297.0759 26309.0425 33511.1862 297.6058 PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 PRESSAVG: 57600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57600 0 0 0 0 0 0 0 0 0 ENERGY: 57600 3827.1367 6251.1566 5278.8916 1226.1442 -47.0397 -1635.8091 0.0000 11420.6924 7172.4616 33493.6344 298.2438 26321.1728 33554.1316 298.6208 PRESSURE: 57700 0 0 0 0 0 0 0 0 0 GPRESSURE: 57700 0 0 0 0 0 0 0 0 0 PRESSAVG: 57700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57700 0 0 0 0 0 0 0 0 0 ENERGY: 57700 3756.1264 6300.6953 5311.6084 1247.9972 -44.9772 -1643.3754 0.0000 11420.1902 7165.6499 33513.9148 297.9606 26348.2650 33578.3294 297.9304 PRESSURE: 57800 0 0 0 0 0 0 0 0 0 GPRESSURE: 57800 0 0 0 0 0 0 0 0 0 PRESSAVG: 57800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57800 0 0 0 0 0 0 0 0 0 ENERGY: 57800 3794.5767 6225.0555 5255.8681 1227.0434 -45.8642 -1578.1753 0.0000 11412.7451 7246.5709 33537.8201 301.3254 26291.2492 33602.0239 299.1626 PRESSURE: 57900 0 0 0 0 0 0 0 0 0 GPRESSURE: 57900 0 0 0 0 0 0 0 0 0 PRESSAVG: 57900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57900 0 0 0 0 0 0 0 0 0 ENERGY: 57900 3834.1885 6253.1192 5260.8425 1212.7428 -45.7399 -1652.3153 0.0000 11405.3343 7307.6798 33575.8518 303.8664 26268.1721 33649.4735 300.3799 PRESSURE: 58000 0 0 0 0 0 0 0 0 0 GPRESSURE: 58000 0 0 0 0 0 0 0 0 0 PRESSAVG: 58000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58000 0 0 0 0 0 0 0 0 0 TIMING: 58000 CPU: 1128.23, 0.0188947/step Wall: 1133.29, 0.0189763/step, 2.34042 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 3796.8937 6257.9688 5305.3807 1223.5817 -45.7865 -1618.3635 0.0000 11400.3936 7200.1631 33520.2315 299.3957 26320.0684 33578.9264 300.5793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58100 0 0 0 0 0 0 0 0 0 GPRESSURE: 58100 0 0 0 0 0 0 0 0 0 PRESSAVG: 58100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58100 0 0 0 0 0 0 0 0 0 ENERGY: 58100 3851.9865 6179.4191 5311.7237 1246.8795 -46.2529 -1603.7255 0.0000 11404.8394 7101.0848 33445.9546 295.2759 26344.8699 33503.7094 297.4680 PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 PRESSAVG: 58200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58200 0 0 0 0 0 0 0 0 0 ENERGY: 58200 3894.4630 6168.9495 5272.6715 1230.3064 -43.7702 -1617.4190 0.0000 11392.5385 7191.3052 33489.0448 299.0274 26297.7396 33549.0904 299.0649 PRESSURE: 58300 0 0 0 0 0 0 0 0 0 GPRESSURE: 58300 0 0 0 0 0 0 0 0 0 PRESSAVG: 58300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58300 0 0 0 0 0 0 0 0 0 ENERGY: 58300 3840.5592 6287.6319 5285.2895 1266.5736 -42.3667 -1635.0290 0.0000 11400.6820 7196.0361 33599.3766 299.2241 26403.3405 33661.5509 300.6693 PRESSURE: 58400 0 0 0 0 0 0 0 0 0 GPRESSURE: 58400 0 0 0 0 0 0 0 0 0 PRESSAVG: 58400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58400 0 0 0 0 0 0 0 0 0 ENERGY: 58400 3730.9486 6303.4495 5232.9872 1230.9121 -43.6288 -1522.1879 0.0000 11406.0603 7200.0234 33538.5645 299.3899 26338.5411 33603.1044 300.1883 PRESSURE: 58500 0 0 0 0 0 0 0 0 0 GPRESSURE: 58500 0 0 0 0 0 0 0 0 0 PRESSAVG: 58500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58500 0 0 0 0 0 0 0 0 0 ENERGY: 58500 3813.6770 6271.4003 5201.2637 1208.4901 -45.9969 -1590.7289 0.0000 11403.8819 7211.0159 33473.0032 299.8470 26261.9873 33539.2735 300.5534 PRESSURE: 58600 0 0 0 0 0 0 0 0 0 GPRESSURE: 58600 0 0 0 0 0 0 0 0 0 PRESSAVG: 58600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58600 0 0 0 0 0 0 0 0 0 ENERGY: 58600 3807.0425 6227.2058 5255.0238 1208.8577 -45.9494 -1553.2705 0.0000 11417.7419 7273.2051 33589.8569 302.4329 26316.6518 33650.0892 301.2370 PRESSURE: 58700 0 0 0 0 0 0 0 0 0 GPRESSURE: 58700 0 0 0 0 0 0 0 0 0 PRESSAVG: 58700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58700 0 0 0 0 0 0 0 0 0 ENERGY: 58700 3824.3000 6239.1084 5242.0331 1241.5825 -45.8234 -1587.9009 0.0000 11423.6950 7195.8962 33532.8911 299.2183 26336.9948 33591.6684 300.2368 PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 PRESSAVG: 58800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58800 0 0 0 0 0 0 0 0 0 ENERGY: 58800 3815.0444 6238.1621 5245.2704 1183.3717 -48.6133 -1625.7583 0.0000 11417.1266 7287.2756 33511.8792 303.0180 26224.6035 33569.4070 300.0821 PRESSURE: 58900 0 0 0 0 0 0 0 0 0 GPRESSURE: 58900 0 0 0 0 0 0 0 0 0 PRESSAVG: 58900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58900 0 0 0 0 0 0 0 0 0 ENERGY: 58900 3778.4433 6304.7059 5292.7779 1228.1098 -49.9002 -1618.7327 0.0000 11408.4440 7193.0179 33536.8661 299.0986 26343.8481 33601.6023 300.4469 PRESSURE: 59000 0 0 0 0 0 0 0 0 0 GPRESSURE: 59000 0 0 0 0 0 0 0 0 0 PRESSAVG: 59000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59000 0 0 0 0 0 0 0 0 0 TIMING: 59000 CPU: 1147.11, 0.0188841/step Wall: 1152.27, 0.0189768/step, 2.33521 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 3709.4818 6282.4127 5273.6639 1195.4213 -48.5054 -1656.8947 0.0000 11416.3612 7296.7796 33468.7203 303.4132 26171.9407 33542.4357 301.4905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59100 0 0 0 0 0 0 0 0 0 GPRESSURE: 59100 0 0 0 0 0 0 0 0 0 PRESSAVG: 59100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59100 0 0 0 0 0 0 0 0 0 ENERGY: 59100 3796.3561 6164.8257 5279.4228 1253.6590 -48.1048 -1567.8736 0.0000 11410.4908 7160.8774 33449.6534 297.7621 26288.7760 33513.0101 300.9231 PRESSURE: 59200 0 0 0 0 0 0 0 0 0 GPRESSURE: 59200 0 0 0 0 0 0 0 0 0 PRESSAVG: 59200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59200 0 0 0 0 0 0 0 0 0 ENERGY: 59200 3752.8364 6176.2488 5318.0766 1189.7447 -46.4235 -1684.7708 0.0000 11415.4401 7262.5675 33383.7198 301.9906 26121.1523 33449.5027 300.2858 PRESSURE: 59300 0 0 0 0 0 0 0 0 0 GPRESSURE: 59300 0 0 0 0 0 0 0 0 0 PRESSAVG: 59300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59300 0 0 0 0 0 0 0 0 0 ENERGY: 59300 3726.6919 6232.6068 5271.6227 1200.5621 -44.6870 -1635.7070 0.0000 11420.5335 7168.1514 33339.7744 298.0646 26171.6231 33402.9409 298.2272 PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 PRESSAVG: 59400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59400 0 0 0 0 0 0 0 0 0 ENERGY: 59400 3731.6870 6184.8930 5255.9266 1243.4969 -45.1607 -1704.0203 0.0000 11413.7508 7240.1256 33320.6988 301.0574 26080.5732 33377.6516 298.9852 PRESSURE: 59500 0 0 0 0 0 0 0 0 0 GPRESSURE: 59500 0 0 0 0 0 0 0 0 0 PRESSAVG: 59500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59500 0 0 0 0 0 0 0 0 0 ENERGY: 59500 3737.0546 6197.1214 5268.6422 1195.5442 -46.7119 -1681.8060 0.0000 11411.7789 7231.6212 33313.2446 300.7038 26081.6234 33377.6142 297.9824 PRESSURE: 59600 0 0 0 0 0 0 0 0 0 GPRESSURE: 59600 0 0 0 0 0 0 0 0 0 PRESSAVG: 59600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59600 0 0 0 0 0 0 0 0 0 ENERGY: 59600 3706.5328 6301.6263 5225.0917 1203.0475 -47.3696 -1658.3412 0.0000 11410.6636 7178.1587 33319.4098 298.4807 26141.2511 33377.9789 299.0203 PRESSURE: 59700 0 0 0 0 0 0 0 0 0 GPRESSURE: 59700 0 0 0 0 0 0 0 0 0 PRESSAVG: 59700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59700 0 0 0 0 0 0 0 0 0 ENERGY: 59700 3843.0664 6146.0538 5233.1458 1238.8417 -46.4136 -1666.4277 0.0000 11410.6321 7104.3265 33263.2250 295.4107 26158.8985 33321.4180 297.7145 PRESSURE: 59800 0 0 0 0 0 0 0 0 0 GPRESSURE: 59800 0 0 0 0 0 0 0 0 0 PRESSAVG: 59800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59800 0 0 0 0 0 0 0 0 0 ENERGY: 59800 3780.4996 6161.0340 5288.3914 1182.5195 -46.0177 -1635.9666 0.0000 11420.3311 7071.6034 33222.3947 294.0500 26150.7913 33288.5303 295.6328 PRESSURE: 59900 0 0 0 0 0 0 0 0 0 GPRESSURE: 59900 0 0 0 0 0 0 0 0 0 PRESSAVG: 59900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59900 0 0 0 0 0 0 0 0 0 ENERGY: 59900 3839.4803 6237.2278 5282.4837 1208.4827 -44.5415 -1703.0519 0.0000 11422.5725 7026.2831 33268.9365 292.1655 26242.6535 33327.2825 296.8263 PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 PRESSAVG: 60000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60000 0 0 0 0 0 0 0 0 0 TIMING: 60000 CPU: 1165.99, 0.0188723/step Wall: 1171.21, 0.0189381/step, 2.32518 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 3740.7616 6222.1399 5297.1255 1222.1713 -47.6374 -1691.8390 0.0000 11418.6898 7177.0295 33338.4412 298.4338 26161.4117 33397.3721 298.0452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60100 0 0 0 0 0 0 0 0 0 GPRESSURE: 60100 0 0 0 0 0 0 0 0 0 PRESSAVG: 60100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60100 0 0 0 0 0 0 0 0 0 ENERGY: 60100 3757.7330 6171.3582 5314.1434 1219.8422 -46.7697 -1670.4178 0.0000 11421.1850 7144.5428 33311.6170 297.0829 26167.0742 33373.3800 298.0565 PRESSURE: 60200 0 0 0 0 0 0 0 0 0 GPRESSURE: 60200 0 0 0 0 0 0 0 0 0 PRESSAVG: 60200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60200 0 0 0 0 0 0 0 0 0 ENERGY: 60200 3779.9723 6152.4576 5293.2347 1254.7706 -47.2796 -1691.0162 0.0000 11418.5234 7231.2401 33391.9030 300.6879 26160.6628 33459.9649 299.1157 LDB: ============= START OF LOAD BALANCING ============== 1177.03 LDB: ============== END OF LOAD BALANCING =============== 1177.04 LDB: =============== DONE WITH MIGRATION ================ 1177.04 PRESSURE: 60300 0 0 0 0 0 0 0 0 0 GPRESSURE: 60300 0 0 0 0 0 0 0 0 0 PRESSAVG: 60300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60300 0 0 0 0 0 0 0 0 0 ENERGY: 60300 3754.3186 6202.7354 5265.5444 1275.6241 -47.5672 -1692.8217 0.0000 11418.5955 7256.6508 33433.0801 301.7446 26176.4292 33493.6873 299.8568 LDB: ============= START OF LOAD BALANCING ============== 1179.16 LDB: ============== END OF LOAD BALANCING =============== 1179.16 LDB: =============== DONE WITH MIGRATION ================ 1179.16 PRESSURE: 60400 0 0 0 0 0 0 0 0 0 GPRESSURE: 60400 0 0 0 0 0 0 0 0 0 PRESSAVG: 60400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60400 0 0 0 0 0 0 0 0 0 ENERGY: 60400 3754.5100 6231.6949 5279.2966 1249.7411 -48.1776 -1642.5473 0.0000 11411.3902 7230.4740 33466.3819 300.6561 26235.9079 33530.3058 300.4849 PRESSURE: 60500 0 0 0 0 0 0 0 0 0 GPRESSURE: 60500 0 0 0 0 0 0 0 0 0 PRESSAVG: 60500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60500 0 0 0 0 0 0 0 0 0 ENERGY: 60500 3804.3271 6282.1294 5280.3692 1228.0758 -47.8215 -1612.3827 0.0000 11407.9660 7198.8959 33541.5592 299.3430 26342.6633 33605.5998 302.4675 PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 PRESSAVG: 60600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60600 0 0 0 0 0 0 0 0 0 ENERGY: 60600 3803.7857 6125.5880 5298.6038 1245.3650 -48.8971 -1596.3860 0.0000 11411.2434 7250.5358 33489.8387 301.4903 26239.3029 33558.4700 302.3858 PRESSURE: 60700 0 0 0 0 0 0 0 0 0 GPRESSURE: 60700 0 0 0 0 0 0 0 0 0 PRESSAVG: 60700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60700 0 0 0 0 0 0 0 0 0 ENERGY: 60700 3811.7257 6339.2372 5281.2840 1194.7473 -48.2139 -1704.6065 0.0000 11415.6648 7190.7142 33480.5528 299.0028 26289.8387 33542.6321 301.1944 PRESSURE: 60800 0 0 0 0 0 0 0 0 0 GPRESSURE: 60800 0 0 0 0 0 0 0 0 0 PRESSAVG: 60800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60800 0 0 0 0 0 0 0 0 0 ENERGY: 60800 3800.1132 6196.0563 5266.3135 1258.4613 -46.9423 -1601.6772 0.0000 11415.6968 7185.2198 33473.2414 298.7743 26288.0216 33532.5093 301.6725 PRESSURE: 60900 0 0 0 0 0 0 0 0 0 GPRESSURE: 60900 0 0 0 0 0 0 0 0 0 PRESSAVG: 60900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60900 0 0 0 0 0 0 0 0 0 ENERGY: 60900 3727.8348 6215.6028 5247.1190 1227.2043 -45.7526 -1611.3326 0.0000 11414.2628 7244.5061 33419.4446 301.2396 26174.9385 33484.5015 300.4240 PRESSURE: 61000 0 0 0 0 0 0 0 0 0 GPRESSURE: 61000 0 0 0 0 0 0 0 0 0 PRESSAVG: 61000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61000 0 0 0 0 0 0 0 0 0 TIMING: 61000 CPU: 1186.35, 0.0203616/step Wall: 1191.65, 0.0204423/step, 2.50419 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 3812.2651 6202.2538 5242.3888 1233.3139 -46.3030 -1640.5467 0.0000 11412.2519 7286.0992 33501.7229 302.9691 26215.6237 33563.6122 301.9043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61100 0 0 0 0 0 0 0 0 0 GPRESSURE: 61100 0 0 0 0 0 0 0 0 0 PRESSAVG: 61100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61100 0 0 0 0 0 0 0 0 0 ENERGY: 61100 3770.1757 6271.6252 5260.7557 1245.7801 -47.2031 -1699.1009 0.0000 11412.1189 7284.7742 33498.9258 302.9140 26214.1516 33559.0941 302.9818 PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 PRESSAVG: 61200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61200 0 0 0 0 0 0 0 0 0 ENERGY: 61200 3770.0886 6309.4941 5263.1726 1197.3120 -45.9694 -1665.7784 0.0000 11409.7407 7321.4959 33559.5561 304.4409 26238.0602 33616.4672 303.2172 PRESSURE: 61300 0 0 0 0 0 0 0 0 0 GPRESSURE: 61300 0 0 0 0 0 0 0 0 0 PRESSAVG: 61300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61300 0 0 0 0 0 0 0 0 0 ENERGY: 61300 3717.1020 6229.0039 5269.0609 1301.5475 -46.6385 -1618.0729 0.0000 11412.5515 7135.3431 33399.8975 296.7004 26264.5544 33461.7407 302.8960 PRESSURE: 61400 0 0 0 0 0 0 0 0 0 GPRESSURE: 61400 0 0 0 0 0 0 0 0 0 PRESSAVG: 61400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61400 0 0 0 0 0 0 0 0 0 ENERGY: 61400 3744.2645 6261.0725 5218.8855 1227.0912 -47.5569 -1675.2069 0.0000 11418.3544 7254.4354 33401.3398 301.6524 26146.9044 33461.6133 300.6183 PRESSURE: 61500 0 0 0 0 0 0 0 0 0 GPRESSURE: 61500 0 0 0 0 0 0 0 0 0 PRESSAVG: 61500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61500 0 0 0 0 0 0 0 0 0 ENERGY: 61500 3776.4145 6164.4708 5268.5579 1220.6474 -47.4889 -1678.5505 0.0000 11417.7050 7184.0758 33305.8320 298.7268 26121.7562 33365.0989 298.3376 PRESSURE: 61600 0 0 0 0 0 0 0 0 0 GPRESSURE: 61600 0 0 0 0 0 0 0 0 0 PRESSAVG: 61600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61600 0 0 0 0 0 0 0 0 0 ENERGY: 61600 3749.5314 6222.6173 5262.2054 1231.1185 -45.5258 -1797.9239 0.0000 11416.6098 7217.7984 33256.4310 300.1290 26038.6326 33321.5831 298.9472 PRESSURE: 61700 0 0 0 0 0 0 0 0 0 GPRESSURE: 61700 0 0 0 0 0 0 0 0 0 PRESSAVG: 61700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61700 0 0 0 0 0 0 0 0 0 ENERGY: 61700 3750.6225 6226.5772 5270.1959 1254.1848 -46.0738 -1703.0731 0.0000 11413.3722 7157.6008 33323.4064 297.6259 26165.8056 33380.4363 298.3965 PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 PRESSAVG: 61800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61800 0 0 0 0 0 0 0 0 0 ENERGY: 61800 3793.9977 6165.0286 5288.7371 1259.9146 -45.5629 -1700.3840 0.0000 11408.5350 7199.5148 33369.7809 299.3688 26170.2661 33428.0842 300.8211 PRESSURE: 61900 0 0 0 0 0 0 0 0 0 GPRESSURE: 61900 0 0 0 0 0 0 0 0 0 PRESSAVG: 61900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61900 0 0 0 0 0 0 0 0 0 ENERGY: 61900 3751.9257 6235.3965 5290.8253 1200.4350 -46.9775 -1691.7672 0.0000 11405.5295 7232.7694 33378.1368 300.7515 26145.3673 33450.6882 300.4967 PRESSURE: 62000 0 0 0 0 0 0 0 0 0 GPRESSURE: 62000 0 0 0 0 0 0 0 0 0 PRESSAVG: 62000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62000 0 0 0 0 0 0 0 0 0 TIMING: 62000 CPU: 1206.63, 0.0202869/step Wall: 1212.03, 0.0203759/step, 2.49038 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 3674.4958 6288.7462 5248.4219 1259.5437 -47.5675 -1641.5138 0.0000 11403.4727 7196.5376 33382.1366 299.2450 26185.5989 33444.8316 300.6534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62100 0 0 0 0 0 0 0 0 0 GPRESSURE: 62100 0 0 0 0 0 0 0 0 0 PRESSAVG: 62100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62100 0 0 0 0 0 0 0 0 0 ENERGY: 62100 3701.0833 6189.0551 5236.0928 1244.1271 -48.2891 -1708.8376 0.0000 11408.4059 7279.4232 33301.0607 302.6915 26021.6375 33365.3199 299.7494 PRESSURE: 62200 0 0 0 0 0 0 0 0 0 GPRESSURE: 62200 0 0 0 0 0 0 0 0 0 PRESSAVG: 62200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62200 0 0 0 0 0 0 0 0 0 ENERGY: 62200 3674.5284 6224.3765 5274.4049 1264.7037 -47.5789 -1666.2539 0.0000 11401.6928 7210.4471 33336.3206 299.8233 26125.8735 33392.4747 298.4278 PRESSURE: 62300 0 0 0 0 0 0 0 0 0 GPRESSURE: 62300 0 0 0 0 0 0 0 0 0 PRESSAVG: 62300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62300 0 0 0 0 0 0 0 0 0 ENERGY: 62300 3716.7049 6207.3637 5262.3267 1258.2294 -45.8290 -1722.9485 0.0000 11411.6484 7231.1904 33318.6860 300.6859 26087.4956 33382.5410 298.9963 PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 PRESSAVG: 62400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62400 0 0 0 0 0 0 0 0 0 ENERGY: 62400 3689.1316 6249.1776 5248.9076 1195.6597 -45.4238 -1684.1757 0.0000 11419.2142 7299.2482 33371.7395 303.5158 26072.4913 33445.6932 301.4353 PRESSURE: 62500 0 0 0 0 0 0 0 0 0 GPRESSURE: 62500 0 0 0 0 0 0 0 0 0 PRESSAVG: 62500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62500 0 0 0 0 0 0 0 0 0 ENERGY: 62500 3739.4070 6257.0976 5215.5997 1221.4347 -44.4439 -1634.8352 0.0000 11417.5123 7189.5579 33361.3300 298.9547 26171.7722 33419.0597 301.4001 PRESSURE: 62600 0 0 0 0 0 0 0 0 0 GPRESSURE: 62600 0 0 0 0 0 0 0 0 0 PRESSAVG: 62600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62600 0 0 0 0 0 0 0 0 0 ENERGY: 62600 3678.1032 6332.7834 5226.9955 1204.4767 -44.9529 -1664.1620 0.0000 11422.3215 7208.5407 33364.1061 299.7441 26155.5654 33427.2579 299.8908 PRESSURE: 62700 0 0 0 0 0 0 0 0 0 GPRESSURE: 62700 0 0 0 0 0 0 0 0 0 PRESSAVG: 62700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62700 0 0 0 0 0 0 0 0 0 ENERGY: 62700 3782.5566 6251.5262 5195.7642 1234.9191 -43.5795 -1652.5527 0.0000 11421.7133 7251.3264 33441.6737 301.5232 26190.3473 33507.8882 301.2081 PRESSURE: 62800 0 0 0 0 0 0 0 0 0 GPRESSURE: 62800 0 0 0 0 0 0 0 0 0 PRESSAVG: 62800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62800 0 0 0 0 0 0 0 0 0 ENERGY: 62800 3764.3456 6205.6584 5269.1135 1199.9196 -43.6743 -1657.0653 0.0000 11427.7324 7142.9004 33308.9304 297.0146 26166.0299 33371.3755 300.5920 PRESSURE: 62900 0 0 0 0 0 0 0 0 0 GPRESSURE: 62900 0 0 0 0 0 0 0 0 0 PRESSAVG: 62900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62900 0 0 0 0 0 0 0 0 0 ENERGY: 62900 3735.7683 6181.3733 5207.0159 1301.1895 -44.5666 -1667.0981 0.0000 11430.1161 7160.2165 33304.0149 297.7347 26143.7984 33360.8087 298.9403 PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 PRESSAVG: 63000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63000 0 0 0 0 0 0 0 0 0 TIMING: 63000 CPU: 1225.52, 0.0188892/step Wall: 1231, 0.0189774/step, 2.31419 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 3750.4196 6171.9297 5271.8442 1221.4940 -43.2013 -1683.7008 0.0000 11425.7967 7209.4801 33324.0623 299.7831 26114.5821 33382.0228 298.6153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63100 0 0 0 0 0 0 0 0 0 GPRESSURE: 63100 0 0 0 0 0 0 0 0 0 PRESSAVG: 63100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63100 0 0 0 0 0 0 0 0 0 ENERGY: 63100 3780.8077 6177.0029 5233.0350 1257.3126 -43.8889 -1665.5627 0.0000 11423.9621 7171.2082 33333.8769 298.1917 26162.6687 33391.7840 299.1657 PRESSURE: 63200 0 0 0 0 0 0 0 0 0 GPRESSURE: 63200 0 0 0 0 0 0 0 0 0 PRESSAVG: 63200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63200 0 0 0 0 0 0 0 0 0 ENERGY: 63200 3773.7872 6115.9058 5265.7332 1249.6723 -45.0934 -1636.7836 0.0000 11423.7063 7181.2115 33328.1392 298.6077 26146.9277 33392.2374 299.4538 PRESSURE: 63300 0 0 0 0 0 0 0 0 0 GPRESSURE: 63300 0 0 0 0 0 0 0 0 0 PRESSAVG: 63300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63300 0 0 0 0 0 0 0 0 0 ENERGY: 63300 3778.5663 6209.4693 5224.8766 1198.0998 -45.4501 -1731.9738 0.0000 11417.9342 7209.7730 33261.2953 299.7953 26051.5223 33319.8225 298.5750 PRESSURE: 63400 0 0 0 0 0 0 0 0 0 GPRESSURE: 63400 0 0 0 0 0 0 0 0 0 PRESSAVG: 63400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63400 0 0 0 0 0 0 0 0 0 ENERGY: 63400 3779.1120 6093.3873 5265.1111 1254.2819 -44.5739 -1645.1739 0.0000 11422.4649 7133.5379 33258.1472 296.6253 26124.6093 33322.8365 297.3880 PRESSURE: 63500 0 0 0 0 0 0 0 0 0 GPRESSURE: 63500 0 0 0 0 0 0 0 0 0 PRESSAVG: 63500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63500 0 0 0 0 0 0 0 0 0 ENERGY: 63500 3774.7876 6185.7342 5236.1237 1231.1005 -45.7029 -1661.5068 0.0000 11424.6351 7206.1289 33351.3002 299.6438 26145.1713 33406.8653 297.8591 PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 PRESSAVG: 63600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63600 0 0 0 0 0 0 0 0 0 ENERGY: 63600 3727.1045 6214.2352 5249.1023 1199.4122 -47.2217 -1656.3407 0.0000 11417.6031 7149.7716 33253.6666 297.3003 26103.8950 33318.9540 297.9351 PRESSURE: 63700 0 0 0 0 0 0 0 0 0 GPRESSURE: 63700 0 0 0 0 0 0 0 0 0 PRESSAVG: 63700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63700 0 0 0 0 0 0 0 0 0 ENERGY: 63700 3846.2531 6092.8487 5293.7290 1225.7708 -46.0158 -1717.8335 0.0000 11414.6808 7162.8557 33272.2888 297.8444 26109.4332 33337.0525 297.2374 PRESSURE: 63800 0 0 0 0 0 0 0 0 0 GPRESSURE: 63800 0 0 0 0 0 0 0 0 0 PRESSAVG: 63800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63800 0 0 0 0 0 0 0 0 0 ENERGY: 63800 3712.6264 6104.9380 5279.3458 1237.2752 -46.8653 -1621.8553 0.0000 11413.6281 7183.8940 33262.9869 298.7192 26079.0928 33326.0818 297.7372 PRESSURE: 63900 0 0 0 0 0 0 0 0 0 GPRESSURE: 63900 0 0 0 0 0 0 0 0 0 PRESSAVG: 63900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63900 0 0 0 0 0 0 0 0 0 ENERGY: 63900 3719.1265 6150.4081 5263.8774 1249.4649 -46.8426 -1596.0863 0.0000 11420.2777 7153.3239 33313.5497 297.4481 26160.2257 33374.7638 297.8169 PRESSURE: 64000 0 0 0 0 0 0 0 0 0 GPRESSURE: 64000 0 0 0 0 0 0 0 0 0 PRESSAVG: 64000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64000 0 0 0 0 0 0 0 0 0 TIMING: 64000 CPU: 1244.37, 0.0188463/step Wall: 1249.93, 0.0189206/step, 2.302 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 3748.0711 6219.9626 5258.3962 1260.1020 -45.1778 -1717.4830 0.0000 11410.3070 7178.4964 33312.6746 298.4948 26134.1782 33379.1037 299.1565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64100 0 0 0 0 0 0 0 0 0 GPRESSURE: 64100 0 0 0 0 0 0 0 0 0 PRESSAVG: 64100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64100 0 0 0 0 0 0 0 0 0 ENERGY: 64100 3747.0923 6178.0440 5288.7632 1300.8974 -45.5198 -1691.3025 0.0000 11411.9818 7146.8441 33336.8005 297.1786 26189.9564 33396.8836 299.6889 PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 PRESSAVG: 64200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64200 0 0 0 0 0 0 0 0 0 ENERGY: 64200 3731.6118 6185.4046 5282.9893 1237.0156 -45.9488 -1631.5152 0.0000 11418.0783 7183.2002 33360.8359 298.6904 26177.6357 33419.0610 299.2088 LDB: ============= START OF LOAD BALANCING ============== 1255.75 LDB: ============== END OF LOAD BALANCING =============== 1255.75 LDB: =============== DONE WITH MIGRATION ================ 1255.75 PRESSURE: 64300 0 0 0 0 0 0 0 0 0 GPRESSURE: 64300 0 0 0 0 0 0 0 0 0 PRESSAVG: 64300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64300 0 0 0 0 0 0 0 0 0 ENERGY: 64300 3737.5482 6276.3308 5240.0813 1240.2645 -45.8882 -1688.6495 0.0000 11414.9067 7160.5111 33335.1050 297.7469 26174.5939 33403.0335 298.9145 LDB: ============= START OF LOAD BALANCING ============== 1257.66 LDB: ============== END OF LOAD BALANCING =============== 1257.66 LDB: =============== DONE WITH MIGRATION ================ 1257.66 PRESSURE: 64400 0 0 0 0 0 0 0 0 0 GPRESSURE: 64400 0 0 0 0 0 0 0 0 0 PRESSAVG: 64400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64400 0 0 0 0 0 0 0 0 0 ENERGY: 64400 3737.0117 6263.3660 5218.3033 1220.7527 -45.3794 -1588.9902 0.0000 11405.4991 7144.4992 33355.0623 297.0811 26210.5632 33416.3035 297.9622 PRESSURE: 64500 0 0 0 0 0 0 0 0 0 GPRESSURE: 64500 0 0 0 0 0 0 0 0 0 PRESSAVG: 64500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64500 0 0 0 0 0 0 0 0 0 ENERGY: 64500 3754.3330 6249.6233 5269.5177 1233.4555 -44.8122 -1701.0274 0.0000 11409.1049 7251.6442 33421.8388 301.5364 26170.1947 33486.0052 301.4764 PRESSURE: 64600 0 0 0 0 0 0 0 0 0 GPRESSURE: 64600 0 0 0 0 0 0 0 0 0 PRESSAVG: 64600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64600 0 0 0 0 0 0 0 0 0 ENERGY: 64600 3770.7157 6281.9509 5262.1194 1197.4055 -46.8653 -1686.0498 0.0000 11416.8305 7171.5062 33367.6131 298.2041 26196.1070 33424.0413 300.8783 PRESSURE: 64700 0 0 0 0 0 0 0 0 0 GPRESSURE: 64700 0 0 0 0 0 0 0 0 0 PRESSAVG: 64700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64700 0 0 0 0 0 0 0 0 0 ENERGY: 64700 3741.9217 6202.2960 5236.4125 1244.8278 -45.4200 -1690.8720 0.0000 11423.1127 7197.8116 33310.0904 299.2979 26112.2788 33373.3499 298.5205 PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 PRESSAVG: 64800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64800 0 0 0 0 0 0 0 0 0 ENERGY: 64800 3746.0486 6200.1464 5262.1734 1243.3960 -46.7343 -1681.3114 0.0000 11423.0662 7205.5182 33352.3031 299.6184 26146.7849 33416.2617 299.1841 PRESSURE: 64900 0 0 0 0 0 0 0 0 0 GPRESSURE: 64900 0 0 0 0 0 0 0 0 0 PRESSAVG: 64900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64900 0 0 0 0 0 0 0 0 0 ENERGY: 64900 3781.2042 6170.5262 5251.7108 1247.1689 -46.9453 -1684.7398 0.0000 11428.8409 7167.0415 33314.8075 298.0185 26147.7660 33374.4485 298.6696 PRESSURE: 65000 0 0 0 0 0 0 0 0 0 GPRESSURE: 65000 0 0 0 0 0 0 0 0 0 PRESSAVG: 65000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65000 0 0 0 0 0 0 0 0 0 TIMING: 65000 CPU: 1263.26, 0.0188946/step Wall: 1268.89, 0.0189658/step, 2.30223 hours remaining, 97.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 3754.9528 6227.3961 5247.1957 1224.5065 -46.2285 -1714.4324 0.0000 11426.0206 7229.7585 33349.1693 300.6263 26119.4108 33411.5255 299.7233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65100 0 0 0 0 0 0 0 0 0 GPRESSURE: 65100 0 0 0 0 0 0 0 0 0 PRESSAVG: 65100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65100 0 0 0 0 0 0 0 0 0 ENERGY: 65100 3745.2724 6150.5990 5216.4430 1258.3479 -46.0557 -1600.5677 0.0000 11424.6700 7202.1182 33350.8271 299.4770 26148.7089 33414.3029 299.0050 PRESSURE: 65200 0 0 0 0 0 0 0 0 0 GPRESSURE: 65200 0 0 0 0 0 0 0 0 0 PRESSAVG: 65200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65200 0 0 0 0 0 0 0 0 0 ENERGY: 65200 3692.0306 6277.2167 5228.9230 1218.2481 -46.2608 -1673.8059 0.0000 11422.0997 7200.1433 33318.5948 299.3949 26118.4514 33387.1197 298.8319 PRESSURE: 65300 0 0 0 0 0 0 0 0 0 GPRESSURE: 65300 0 0 0 0 0 0 0 0 0 PRESSAVG: 65300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65300 0 0 0 0 0 0 0 0 0 ENERGY: 65300 3675.5610 6323.5796 5184.9396 1213.7470 -46.8591 -1662.3932 0.0000 11414.6274 7215.6438 33318.8461 300.0394 26103.2023 33381.7037 300.0419 PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 PRESSAVG: 65400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65400 0 0 0 0 0 0 0 0 0 ENERGY: 65400 3655.6416 6276.2455 5279.1854 1240.3945 -47.3320 -1657.1143 0.0000 11424.3468 7117.9485 33289.3159 295.9771 26171.3674 33346.1272 297.8976 PRESSURE: 65500 0 0 0 0 0 0 0 0 0 GPRESSURE: 65500 0 0 0 0 0 0 0 0 0 PRESSAVG: 65500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65500 0 0 0 0 0 0 0 0 0 ENERGY: 65500 3661.5040 6205.1216 5222.7917 1253.6953 -46.3301 -1575.7640 0.0000 11419.8652 7263.3973 33404.2810 302.0251 26140.8836 33466.1987 300.2357 PRESSURE: 65600 0 0 0 0 0 0 0 0 0 GPRESSURE: 65600 0 0 0 0 0 0 0 0 0 PRESSAVG: 65600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65600 0 0 0 0 0 0 0 0 0 ENERGY: 65600 3737.9662 6253.6283 5230.1593 1250.6892 -46.5794 -1693.7134 0.0000 11419.1994 7247.5965 33398.9461 301.3681 26151.3496 33462.0070 300.7133 PRESSURE: 65700 0 0 0 0 0 0 0 0 0 GPRESSURE: 65700 0 0 0 0 0 0 0 0 0 PRESSAVG: 65700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65700 0 0 0 0 0 0 0 0 0 ENERGY: 65700 3739.5928 6237.9228 5281.9326 1223.9350 -48.1984 -1682.6379 0.0000 11417.8695 7170.1949 33340.6113 298.1496 26170.4164 33399.8908 299.5222 PRESSURE: 65800 0 0 0 0 0 0 0 0 0 GPRESSURE: 65800 0 0 0 0 0 0 0 0 0 PRESSAVG: 65800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65800 0 0 0 0 0 0 0 0 0 ENERGY: 65800 3724.1462 6201.8788 5253.2748 1245.2699 -46.4120 -1634.8606 0.0000 11416.2912 7196.1998 33355.7881 299.2309 26159.5883 33413.7708 299.6865 PRESSURE: 65900 0 0 0 0 0 0 0 0 0 GPRESSURE: 65900 0 0 0 0 0 0 0 0 0 PRESSAVG: 65900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65900 0 0 0 0 0 0 0 0 0 ENERGY: 65900 3707.2465 6198.0965 5269.8681 1220.6981 -46.8179 -1678.6619 0.0000 11422.4281 7228.9810 33321.8386 300.5940 26092.8576 33385.0697 300.0476 PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 PRESSAVG: 66000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66000 0 0 0 0 0 0 0 0 0 TIMING: 66000 CPU: 1282.17, 0.0189054/step Wall: 1287.88, 0.0189874/step, 2.29959 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 3682.5365 6214.0484 5260.0085 1229.3930 -47.3180 -1641.0760 0.0000 11428.8297 7227.5345 33353.9566 300.5339 26126.4221 33415.2639 299.9193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66100 0 0 0 0 0 0 0 0 0 GPRESSURE: 66100 0 0 0 0 0 0 0 0 0 PRESSAVG: 66100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66100 0 0 0 0 0 0 0 0 0 ENERGY: 66100 3684.4892 6218.5398 5279.6523 1207.8828 -46.8842 -1694.3057 0.0000 11421.3131 7230.9188 33301.6060 300.6746 26070.6872 33364.4481 300.2402 PRESSURE: 66200 0 0 0 0 0 0 0 0 0 GPRESSURE: 66200 0 0 0 0 0 0 0 0 0 PRESSAVG: 66200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66200 0 0 0 0 0 0 0 0 0 ENERGY: 66200 3710.0827 6252.7657 5208.5356 1239.6330 -46.1643 -1659.9491 0.0000 11419.8394 7240.6042 33365.3471 301.0773 26124.7429 33427.3696 298.3933 PRESSURE: 66300 0 0 0 0 0 0 0 0 0 GPRESSURE: 66300 0 0 0 0 0 0 0 0 0 PRESSAVG: 66300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66300 0 0 0 0 0 0 0 0 0 ENERGY: 66300 3811.5373 6250.8239 5231.0582 1222.4098 -46.2532 -1701.3752 0.0000 11426.1983 7159.8946 33354.2937 297.7213 26194.3991 33413.1305 299.6264 PRESSURE: 66400 0 0 0 0 0 0 0 0 0 GPRESSURE: 66400 0 0 0 0 0 0 0 0 0 PRESSAVG: 66400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66400 0 0 0 0 0 0 0 0 0 ENERGY: 66400 3731.8446 6192.4247 5244.6102 1215.4767 -46.2221 -1682.1787 0.0000 11426.3841 7183.7415 33266.0810 298.7129 26082.3396 33327.7306 297.8504 PRESSURE: 66500 0 0 0 0 0 0 0 0 0 GPRESSURE: 66500 0 0 0 0 0 0 0 0 0 PRESSAVG: 66500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66500 0 0 0 0 0 0 0 0 0 ENERGY: 66500 3800.4569 6150.1200 5264.5995 1298.7132 -45.4371 -1676.3287 0.0000 11416.7566 7123.0167 33331.8971 296.1878 26208.8804 33392.6956 298.3419 PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 PRESSAVG: 66600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66600 0 0 0 0 0 0 0 0 0 ENERGY: 66600 3697.0366 6254.0958 5196.4308 1225.8089 -45.4530 -1686.1401 0.0000 11412.5789 7206.1662 33260.5241 299.6453 26054.3579 33326.9214 298.4853 PRESSURE: 66700 0 0 0 0 0 0 0 0 0 GPRESSURE: 66700 0 0 0 0 0 0 0 0 0 PRESSAVG: 66700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66700 0 0 0 0 0 0 0 0 0 ENERGY: 66700 3795.8414 6181.9231 5245.7305 1226.1492 -45.5337 -1762.7625 0.0000 11419.8140 7286.1869 33347.3490 302.9727 26061.1620 33411.6617 299.1630 PRESSURE: 66800 0 0 0 0 0 0 0 0 0 GPRESSURE: 66800 0 0 0 0 0 0 0 0 0 PRESSAVG: 66800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66800 0 0 0 0 0 0 0 0 0 ENERGY: 66800 3821.4289 6231.1447 5239.4442 1219.9517 -44.8172 -1709.9171 0.0000 11440.7532 7136.6170 33334.6053 296.7533 26197.9883 33391.5368 299.5395 PRESSURE: 66900 0 0 0 0 0 0 0 0 0 GPRESSURE: 66900 0 0 0 0 0 0 0 0 0 PRESSAVG: 66900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66900 0 0 0 0 0 0 0 0 0 ENERGY: 66900 3758.1519 6191.9301 5241.5774 1236.0151 -46.1110 -1696.6537 0.0000 11445.4217 7222.6382 33352.9697 300.3303 26130.3316 33416.6482 299.1594 PRESSURE: 67000 0 0 0 0 0 0 0 0 0 GPRESSURE: 67000 0 0 0 0 0 0 0 0 0 PRESSAVG: 67000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67000 0 0 0 0 0 0 0 0 0 TIMING: 67000 CPU: 1301.09, 0.0189151/step Wall: 1306.88, 0.0190045/step, 2.29638 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 3726.5802 6201.0137 5218.1517 1221.2610 -46.5744 -1690.5218 0.0000 11433.7768 7294.8804 33358.5676 303.3342 26063.6871 33430.3419 299.8808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67100 0 0 0 0 0 0 0 0 0 GPRESSURE: 67100 0 0 0 0 0 0 0 0 0 PRESSAVG: 67100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67100 0 0 0 0 0 0 0 0 0 ENERGY: 67100 3790.3034 6166.4088 5257.9791 1290.7643 -45.2280 -1661.8041 0.0000 11425.0199 7211.3729 33434.8163 299.8618 26223.4434 33495.2378 300.8579 PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 PRESSAVG: 67200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67200 0 0 0 0 0 0 0 0 0 ENERGY: 67200 3818.1264 6213.9600 5253.1233 1254.2453 -45.6491 -1656.6227 0.0000 11425.9936 7148.9727 33412.1495 297.2671 26263.1768 33476.2587 301.3147 PRESSURE: 67300 0 0 0 0 0 0 0 0 0 GPRESSURE: 67300 0 0 0 0 0 0 0 0 0 PRESSAVG: 67300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67300 0 0 0 0 0 0 0 0 0 ENERGY: 67300 3792.3161 6234.9473 5265.9072 1270.7678 -46.9550 -1691.0770 0.0000 11433.3569 7220.9102 33480.1735 300.2584 26259.2633 33542.6455 302.7992 PRESSURE: 67400 0 0 0 0 0 0 0 0 0 GPRESSURE: 67400 0 0 0 0 0 0 0 0 0 PRESSAVG: 67400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67400 0 0 0 0 0 0 0 0 0 ENERGY: 67400 3784.3501 6239.5503 5232.0709 1279.8651 -45.4795 -1640.2184 0.0000 11423.4998 7237.4216 33511.0600 300.9450 26273.6384 33573.4800 302.7864 PRESSURE: 67500 0 0 0 0 0 0 0 0 0 GPRESSURE: 67500 0 0 0 0 0 0 0 0 0 PRESSAVG: 67500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67500 0 0 0 0 0 0 0 0 0 ENERGY: 67500 3783.8813 6256.2027 5240.6545 1247.0906 -44.4665 -1653.9816 0.0000 11424.9613 7287.3664 33541.7087 303.0218 26254.3423 33597.5606 303.9159 PRESSURE: 67600 0 0 0 0 0 0 0 0 0 GPRESSURE: 67600 0 0 0 0 0 0 0 0 0 PRESSAVG: 67600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67600 0 0 0 0 0 0 0 0 0 ENERGY: 67600 3790.3371 6278.4470 5235.9021 1207.1921 -44.5934 -1610.8513 0.0000 11424.2464 7239.9250 33520.6051 301.0491 26280.6801 33576.4595 303.7400 PRESSURE: 67700 0 0 0 0 0 0 0 0 0 GPRESSURE: 67700 0 0 0 0 0 0 0 0 0 PRESSAVG: 67700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67700 0 0 0 0 0 0 0 0 0 ENERGY: 67700 3780.0830 6239.2909 5286.4500 1227.9329 -43.0448 -1703.7409 0.0000 11424.4215 7245.0742 33456.4668 301.2632 26211.3926 33517.5462 303.0758 PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 PRESSAVG: 67800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67800 0 0 0 0 0 0 0 0 0 ENERGY: 67800 3776.9657 6199.9413 5290.4150 1228.0920 -43.4338 -1653.2475 0.0000 11429.4613 7170.1602 33398.3542 298.1481 26228.1941 33460.0388 301.3537 PRESSURE: 67900 0 0 0 0 0 0 0 0 0 GPRESSURE: 67900 0 0 0 0 0 0 0 0 0 PRESSAVG: 67900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67900 0 0 0 0 0 0 0 0 0 ENERGY: 67900 3774.4797 6149.1918 5304.7923 1207.7637 -43.1690 -1658.0604 0.0000 11430.3644 7234.1035 33399.4660 300.8070 26165.3626 33461.1349 300.5319 PRESSURE: 68000 0 0 0 0 0 0 0 0 0 GPRESSURE: 68000 0 0 0 0 0 0 0 0 0 PRESSAVG: 68000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68000 0 0 0 0 0 0 0 0 0 TIMING: 68000 CPU: 1320.02, 0.0189364/step Wall: 1325.89, 0.0190035/step, 2.29097 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 3822.4745 6118.5482 5218.2914 1243.9597 -44.5737 -1714.2937 0.0000 11424.1201 7263.6033 33332.1298 302.0337 26068.5264 33396.6210 300.2677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68100 0 0 0 0 0 0 0 0 0 GPRESSURE: 68100 0 0 0 0 0 0 0 0 0 PRESSAVG: 68100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68100 0 0 0 0 0 0 0 0 0 ENERGY: 68100 3717.3511 6198.8256 5222.0247 1230.1007 -44.6603 -1682.5468 0.0000 11420.5339 7200.7177 33262.3465 299.4188 26061.6287 33329.1256 298.7306 PRESSURE: 68200 0 0 0 0 0 0 0 0 0 GPRESSURE: 68200 0 0 0 0 0 0 0 0 0 PRESSAVG: 68200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68200 0 0 0 0 0 0 0 0 0 ENERGY: 68200 3758.1288 6162.1496 5242.2985 1208.7507 -44.2797 -1695.1267 0.0000 11425.8866 7165.3015 33223.1092 297.9461 26057.8077 33280.0877 298.0392 LDB: ============= START OF LOAD BALANCING ============== 1331.74 LDB: ============== END OF LOAD BALANCING =============== 1331.74 LDB: =============== DONE WITH MIGRATION ================ 1331.74 PRESSURE: 68300 0 0 0 0 0 0 0 0 0 GPRESSURE: 68300 0 0 0 0 0 0 0 0 0 PRESSAVG: 68300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68300 0 0 0 0 0 0 0 0 0 ENERGY: 68300 3730.6344 6245.1983 5249.6324 1230.2118 -45.7062 -1748.7435 0.0000 11428.7392 7198.9174 33288.8837 299.3439 26089.9663 33357.9330 298.1821 LDB: ============= START OF LOAD BALANCING ============== 1333.65 LDB: ============== END OF LOAD BALANCING =============== 1333.65 LDB: =============== DONE WITH MIGRATION ================ 1333.66 PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 PRESSAVG: 68400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68400 0 0 0 0 0 0 0 0 0 ENERGY: 68400 3767.6370 6240.1433 5225.0759 1253.6774 -44.9512 -1718.7469 0.0000 11420.2257 7113.4554 33256.5167 295.7902 26143.0613 33320.0902 299.5692 PRESSURE: 68500 0 0 0 0 0 0 0 0 0 GPRESSURE: 68500 0 0 0 0 0 0 0 0 0 PRESSAVG: 68500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68500 0 0 0 0 0 0 0 0 0 ENERGY: 68500 3722.3532 6185.3122 5215.4311 1269.2269 -44.7429 -1676.1263 0.0000 11416.2790 7169.7229 33257.4562 298.1300 26087.7333 33315.5919 298.3588 PRESSURE: 68600 0 0 0 0 0 0 0 0 0 GPRESSURE: 68600 0 0 0 0 0 0 0 0 0 PRESSAVG: 68600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68600 0 0 0 0 0 0 0 0 0 ENERGY: 68600 3770.0645 6176.8616 5228.1237 1237.2245 -46.1864 -1690.9966 0.0000 11411.5058 7177.8452 33264.4424 298.4677 26086.5972 33326.5335 298.8976 PRESSURE: 68700 0 0 0 0 0 0 0 0 0 GPRESSURE: 68700 0 0 0 0 0 0 0 0 0 PRESSAVG: 68700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68700 0 0 0 0 0 0 0 0 0 ENERGY: 68700 3745.8369 6230.2383 5213.3876 1256.0928 -47.0994 -1706.8010 0.0000 11415.7450 7149.6602 33257.0604 297.2957 26107.4002 33324.6128 299.9240 PRESSURE: 68800 0 0 0 0 0 0 0 0 0 GPRESSURE: 68800 0 0 0 0 0 0 0 0 0 PRESSAVG: 68800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68800 0 0 0 0 0 0 0 0 0 ENERGY: 68800 3815.9130 6200.7370 5236.2710 1225.4649 -46.8408 -1736.7120 0.0000 11420.9684 7216.9414 33332.7429 300.0934 26115.8015 33392.5093 299.1124 PRESSURE: 68900 0 0 0 0 0 0 0 0 0 GPRESSURE: 68900 0 0 0 0 0 0 0 0 0 PRESSAVG: 68900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68900 0 0 0 0 0 0 0 0 0 ENERGY: 68900 3763.1801 6119.6315 5267.0610 1239.9228 -44.5044 -1685.4256 0.0000 11421.4533 7177.8492 33259.1678 298.4679 26081.3186 33322.9409 298.9094 PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 PRESSAVG: 69000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69000 0 0 0 0 0 0 0 0 0 TIMING: 69000 CPU: 1338.96, 0.01894/step Wall: 1344.91, 0.0190265/step, 2.28847 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 3719.8907 6133.6214 5189.2491 1231.4546 -45.4107 -1682.8208 0.0000 11428.0088 7297.4477 33271.4408 303.4410 25973.9931 33335.7971 297.8231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69100 0 0 0 0 0 0 0 0 0 GPRESSURE: 69100 0 0 0 0 0 0 0 0 0 PRESSAVG: 69100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69100 0 0 0 0 0 0 0 0 0 ENERGY: 69100 3775.7547 6194.5701 5240.5988 1242.3820 -44.9004 -1677.0627 0.0000 11421.4392 7214.9703 33367.7521 300.0114 26152.7817 33434.0758 299.2435 PRESSURE: 69200 0 0 0 0 0 0 0 0 0 GPRESSURE: 69200 0 0 0 0 0 0 0 0 0 PRESSAVG: 69200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69200 0 0 0 0 0 0 0 0 0 ENERGY: 69200 3773.1883 6151.4695 5272.0655 1236.9895 -45.1654 -1669.9531 0.0000 11421.8510 7230.6147 33371.0601 300.6619 26140.4454 33436.6082 300.3760 PRESSURE: 69300 0 0 0 0 0 0 0 0 0 GPRESSURE: 69300 0 0 0 0 0 0 0 0 0 PRESSAVG: 69300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69300 0 0 0 0 0 0 0 0 0 ENERGY: 69300 3860.2401 6270.6555 5234.9935 1230.3669 -45.7462 -1733.1898 0.0000 11424.2443 7125.8931 33367.4574 296.3074 26241.5644 33422.4472 300.5735 PRESSURE: 69400 0 0 0 0 0 0 0 0 0 GPRESSURE: 69400 0 0 0 0 0 0 0 0 0 PRESSAVG: 69400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69400 0 0 0 0 0 0 0 0 0 ENERGY: 69400 3738.8249 6211.8742 5265.1529 1225.7834 -45.3000 -1645.7648 0.0000 11420.1774 7236.8139 33407.5620 300.9197 26170.7480 33470.6766 300.4626 PRESSURE: 69500 0 0 0 0 0 0 0 0 0 GPRESSURE: 69500 0 0 0 0 0 0 0 0 0 PRESSAVG: 69500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69500 0 0 0 0 0 0 0 0 0 ENERGY: 69500 3788.8248 6204.5570 5223.2966 1232.5528 -45.8183 -1634.3790 0.0000 11413.5752 7188.8394 33371.4484 298.9249 26182.6090 33427.1412 301.6593 PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 PRESSAVG: 69600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69600 0 0 0 0 0 0 0 0 0 ENERGY: 69600 3761.1151 6316.0788 5255.6887 1232.1751 -45.9401 -1683.1197 0.0000 11407.8280 7169.0768 33412.9028 298.1031 26243.8260 33466.2177 302.0378 PRESSURE: 69700 0 0 0 0 0 0 0 0 0 GPRESSURE: 69700 0 0 0 0 0 0 0 0 0 PRESSAVG: 69700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69700 0 0 0 0 0 0 0 0 0 ENERGY: 69700 3737.2141 6177.9674 5277.2628 1222.5945 -46.3503 -1666.1345 0.0000 11410.9607 7292.2140 33405.7288 303.2234 26113.5147 33468.2009 302.3971 PRESSURE: 69800 0 0 0 0 0 0 0 0 0 GPRESSURE: 69800 0 0 0 0 0 0 0 0 0 PRESSAVG: 69800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69800 0 0 0 0 0 0 0 0 0 ENERGY: 69800 3754.1482 6105.6196 5305.2992 1233.6574 -45.8069 -1642.1082 0.0000 11411.1895 7173.6603 33295.6593 298.2937 26121.9989 33358.0671 299.8995 PRESSURE: 69900 0 0 0 0 0 0 0 0 0 GPRESSURE: 69900 0 0 0 0 0 0 0 0 0 PRESSAVG: 69900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69900 0 0 0 0 0 0 0 0 0 ENERGY: 69900 3727.0630 6248.6038 5241.8274 1218.8011 -45.3246 -1681.6104 0.0000 11415.9811 7183.0241 33308.3655 298.6830 26125.3414 33365.4672 299.0872 PRESSURE: 70000 0 0 0 0 0 0 0 0 0 GPRESSURE: 70000 0 0 0 0 0 0 0 0 0 PRESSAVG: 70000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70000 0 0 0 0 0 0 0 0 0 TIMING: 70000 CPU: 1358.01, 0.0190511/step Wall: 1364.07, 0.0191548/step, 2.29857 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 3781.5556 6241.1194 5247.4164 1238.6305 -44.9616 -1750.6692 0.0000 11413.9716 7253.5872 33380.6499 301.6172 26127.0627 33449.3735 300.9030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70100 0 0 0 0 0 0 0 0 0 GPRESSURE: 70100 0 0 0 0 0 0 0 0 0 PRESSAVG: 70100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70100 0 0 0 0 0 0 0 0 0 ENERGY: 70100 3787.8175 6259.7522 5322.3113 1241.0232 -45.4791 -1781.7959 0.0000 11410.3542 7106.3860 33300.3693 295.4963 26193.9834 33366.9785 299.2562 PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 PRESSAVG: 70200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70200 0 0 0 0 0 0 0 0 0 ENERGY: 70200 3793.4033 6104.9783 5241.6725 1244.1591 -44.2987 -1681.1381 0.0000 11407.9588 7251.8856 33318.6209 301.5464 26066.7353 33377.6665 299.4304 PRESSURE: 70300 0 0 0 0 0 0 0 0 0 GPRESSURE: 70300 0 0 0 0 0 0 0 0 0 PRESSAVG: 70300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70300 0 0 0 0 0 0 0 0 0 ENERGY: 70300 3649.2787 6334.7114 5246.5304 1241.7320 -44.4415 -1704.5161 0.0000 11403.1746 7173.7568 33300.2264 298.2977 26126.4696 33367.4271 299.3045 PRESSURE: 70400 0 0 0 0 0 0 0 0 0 GPRESSURE: 70400 0 0 0 0 0 0 0 0 0 PRESSAVG: 70400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70400 0 0 0 0 0 0 0 0 0 ENERGY: 70400 3765.8899 6147.5583 5275.1885 1250.7490 -45.3063 -1674.6464 0.0000 11405.7334 7241.8853 33367.0517 301.1306 26125.1664 33423.2714 301.2213 PRESSURE: 70500 0 0 0 0 0 0 0 0 0 GPRESSURE: 70500 0 0 0 0 0 0 0 0 0 PRESSAVG: 70500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70500 0 0 0 0 0 0 0 0 0 ENERGY: 70500 3820.7651 6174.2665 5231.0747 1217.6833 -45.5358 -1746.8126 0.0000 11410.6717 7230.3894 33292.5021 300.6526 26062.1128 33363.9574 301.0680 PRESSURE: 70600 0 0 0 0 0 0 0 0 0 GPRESSURE: 70600 0 0 0 0 0 0 0 0 0 PRESSAVG: 70600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70600 0 0 0 0 0 0 0 0 0 ENERGY: 70600 3754.9658 6258.0925 5246.0244 1266.6739 -44.7511 -1709.6948 0.0000 11413.7768 7189.0778 33374.1653 298.9348 26185.0875 33439.5121 300.5332 PRESSURE: 70700 0 0 0 0 0 0 0 0 0 GPRESSURE: 70700 0 0 0 0 0 0 0 0 0 PRESSAVG: 70700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70700 0 0 0 0 0 0 0 0 0 ENERGY: 70700 3766.8299 6305.9969 5271.2198 1222.4657 -45.1308 -1769.3835 0.0000 11409.3758 7280.0472 33441.4210 302.7174 26161.3737 33497.8695 302.1291 PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 PRESSAVG: 70800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70800 0 0 0 0 0 0 0 0 0 ENERGY: 70800 3792.7153 6202.8431 5225.5944 1276.6384 -46.5308 -1730.7457 0.0000 11418.4878 7285.4786 33424.4812 302.9433 26139.0026 33488.0096 301.4196 PRESSURE: 70900 0 0 0 0 0 0 0 0 0 GPRESSURE: 70900 0 0 0 0 0 0 0 0 0 PRESSAVG: 70900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70900 0 0 0 0 0 0 0 0 0 ENERGY: 70900 3820.0802 6213.6693 5257.8425 1202.8174 -45.8242 -1728.4581 0.0000 11415.0230 7262.8055 33397.9557 302.0005 26135.1501 33453.8247 301.6565 PRESSURE: 71000 0 0 0 0 0 0 0 0 0 GPRESSURE: 71000 0 0 0 0 0 0 0 0 0 PRESSAVG: 71000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71000 0 0 0 0 0 0 0 0 0 TIMING: 71000 CPU: 1377.26, 0.019246/step Wall: 1383.4, 0.0193315/step, 2.31442 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 3757.7870 6210.9931 5231.0271 1248.6621 -46.0709 -1708.0679 0.0000 11408.5719 7304.3800 33407.2824 303.7292 26102.9024 33470.9892 300.3858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71100 0 0 0 0 0 0 0 0 0 GPRESSURE: 71100 0 0 0 0 0 0 0 0 0 PRESSAVG: 71100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71100 0 0 0 0 0 0 0 0 0 ENERGY: 71100 3790.7295 6356.5980 5221.7150 1204.6452 -46.1556 -1651.2704 0.0000 11411.3300 7270.7932 33558.3850 302.3326 26287.5918 33615.2111 302.4254 PRESSURE: 71200 0 0 0 0 0 0 0 0 0 GPRESSURE: 71200 0 0 0 0 0 0 0 0 0 PRESSAVG: 71200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71200 0 0 0 0 0 0 0 0 0 ENERGY: 71200 3769.5139 6417.9037 5227.7525 1202.2947 -46.8565 -1670.6763 0.0000 11418.1079 7256.3552 33574.3950 301.7323 26318.0399 33634.1349 304.6712 PRESSURE: 71300 0 0 0 0 0 0 0 0 0 GPRESSURE: 71300 0 0 0 0 0 0 0 0 0 PRESSAVG: 71300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71300 0 0 0 0 0 0 0 0 0 ENERGY: 71300 3774.1952 6252.5270 5264.7612 1291.9253 -46.6884 -1640.7487 0.0000 11416.9426 7245.0586 33557.9728 301.2625 26312.9143 33621.5116 304.4833 PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 PRESSAVG: 71400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71400 0 0 0 0 0 0 0 0 0 ENERGY: 71400 3753.6349 6347.6928 5260.0563 1190.4876 -45.8863 -1672.9371 0.0000 11411.0208 7343.6101 33587.6791 305.3605 26244.0689 33645.1163 304.7459 PRESSURE: 71500 0 0 0 0 0 0 0 0 0 GPRESSURE: 71500 0 0 0 0 0 0 0 0 0 PRESSAVG: 71500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71500 0 0 0 0 0 0 0 0 0 ENERGY: 71500 3756.2206 6330.0285 5280.9496 1242.0961 -45.4837 -1729.7101 0.0000 11400.1644 7307.3275 33541.5928 303.8518 26234.2654 33603.8057 304.3691 PRESSURE: 71600 0 0 0 0 0 0 0 0 0 GPRESSURE: 71600 0 0 0 0 0 0 0 0 0 PRESSAVG: 71600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71600 0 0 0 0 0 0 0 0 0 ENERGY: 71600 3766.0106 6240.3852 5230.2022 1225.2613 -47.1729 -1691.7257 0.0000 11398.4020 7261.6993 33383.0620 301.9545 26121.3627 33450.5771 302.8038 PRESSURE: 71700 0 0 0 0 0 0 0 0 0 GPRESSURE: 71700 0 0 0 0 0 0 0 0 0 PRESSAVG: 71700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71700 0 0 0 0 0 0 0 0 0 ENERGY: 71700 3757.9026 6181.0000 5244.6884 1239.9313 -46.6229 -1664.1415 0.0000 11406.9872 7236.6308 33356.3760 300.9121 26119.7452 33422.8905 300.5877 PRESSURE: 71800 0 0 0 0 0 0 0 0 0 GPRESSURE: 71800 0 0 0 0 0 0 0 0 0 PRESSAVG: 71800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71800 0 0 0 0 0 0 0 0 0 ENERGY: 71800 3747.0725 6237.7667 5272.3590 1190.5485 -48.5440 -1733.9864 0.0000 11403.3505 7376.7721 33445.3389 306.7394 26068.5667 33508.4990 303.2966 PRESSURE: 71900 0 0 0 0 0 0 0 0 0 GPRESSURE: 71900 0 0 0 0 0 0 0 0 0 PRESSAVG: 71900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71900 0 0 0 0 0 0 0 0 0 ENERGY: 71900 3726.0922 6187.6187 5231.8952 1224.4799 -48.1725 -1632.5285 0.0000 11403.8956 7343.1901 33436.4706 305.3430 26093.2806 33505.4216 302.1029 PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 PRESSAVG: 72000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72000 0 0 0 0 0 0 0 0 0 TIMING: 72000 CPU: 1396.2, 0.0189381/step Wall: 1402.4, 0.0190053/step, 2.27008 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 3777.1421 6186.0989 5189.3299 1207.8537 -49.4315 -1690.4872 0.0000 11409.3625 7321.7334 33351.6019 304.4508 26029.8685 33419.1336 301.4436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72100 0 0 0 0 0 0 0 0 0 GPRESSURE: 72100 0 0 0 0 0 0 0 0 0 PRESSAVG: 72100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72100 0 0 0 0 0 0 0 0 0 ENERGY: 72100 3799.2886 6156.6551 5269.8225 1254.2951 -46.5389 -1651.4322 0.0000 11419.1460 7218.3593 33419.5955 300.1523 26201.2362 33486.2631 301.0287 PRESSURE: 72200 0 0 0 0 0 0 0 0 0 GPRESSURE: 72200 0 0 0 0 0 0 0 0 0 PRESSAVG: 72200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72200 0 0 0 0 0 0 0 0 0 ENERGY: 72200 3809.7785 6237.3727 5197.4008 1192.6590 -45.0752 -1734.5835 0.0000 11408.9432 7332.3518 33398.8472 304.8924 26066.4954 33465.3988 302.1043 LDB: ============= START OF LOAD BALANCING ============== 1408.24 LDB: ============== END OF LOAD BALANCING =============== 1408.24 LDB: =============== DONE WITH MIGRATION ================ 1408.24 PRESSURE: 72300 0 0 0 0 0 0 0 0 0 GPRESSURE: 72300 0 0 0 0 0 0 0 0 0 PRESSAVG: 72300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72300 0 0 0 0 0 0 0 0 0 ENERGY: 72300 3831.1722 6145.1248 5233.2147 1230.3146 -45.1574 -1687.3385 0.0000 11398.6687 7259.4348 33365.4339 301.8603 26105.9991 33434.2030 301.3956 LDB: ============= START OF LOAD BALANCING ============== 1410.16 LDB: ============== END OF LOAD BALANCING =============== 1410.16 LDB: =============== DONE WITH MIGRATION ================ 1410.16 PRESSURE: 72400 0 0 0 0 0 0 0 0 0 GPRESSURE: 72400 0 0 0 0 0 0 0 0 0 PRESSAVG: 72400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72400 0 0 0 0 0 0 0 0 0 ENERGY: 72400 3750.5657 6277.4400 5230.3261 1239.7262 -47.3921 -1656.4859 0.0000 11397.3427 7250.5480 33442.0707 301.4908 26191.5227 33498.6041 301.7939 PRESSURE: 72500 0 0 0 0 0 0 0 0 0 GPRESSURE: 72500 0 0 0 0 0 0 0 0 0 PRESSAVG: 72500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72500 0 0 0 0 0 0 0 0 0 ENERGY: 72500 3715.3172 6257.3748 5232.6611 1262.7899 -43.4251 -1721.1087 0.0000 11400.9036 7278.4250 33382.9377 302.6500 26104.5127 33450.2550 302.1557 PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 PRESSAVG: 72600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72600 0 0 0 0 0 0 0 0 0 ENERGY: 72600 3733.8177 6300.4594 5234.3143 1192.6242 -46.3891 -1699.9579 0.0000 11409.6571 7244.3911 33368.9168 301.2348 26124.5257 33435.6890 301.6763 PRESSURE: 72700 0 0 0 0 0 0 0 0 0 GPRESSURE: 72700 0 0 0 0 0 0 0 0 0 PRESSAVG: 72700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72700 0 0 0 0 0 0 0 0 0 ENERGY: 72700 3803.1870 6212.8973 5235.4679 1274.5952 -48.1407 -1734.1095 0.0000 11415.5264 7188.3816 33347.8052 298.9058 26159.4236 33410.0486 300.0390 PRESSURE: 72800 0 0 0 0 0 0 0 0 0 GPRESSURE: 72800 0 0 0 0 0 0 0 0 0 PRESSAVG: 72800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72800 0 0 0 0 0 0 0 0 0 ENERGY: 72800 3752.5985 6224.3784 5212.4324 1221.6630 -47.5875 -1699.1384 0.0000 11421.7414 7229.5076 33315.5954 300.6159 26086.0878 33377.2629 301.2411 PRESSURE: 72900 0 0 0 0 0 0 0 0 0 GPRESSURE: 72900 0 0 0 0 0 0 0 0 0 PRESSAVG: 72900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72900 0 0 0 0 0 0 0 0 0 ENERGY: 72900 3763.7761 6176.1979 5252.0535 1224.9414 -46.5006 -1664.7683 0.0000 11415.2002 7276.2229 33397.1232 302.5584 26120.9003 33461.7740 301.9573 PRESSURE: 73000 0 0 0 0 0 0 0 0 0 GPRESSURE: 73000 0 0 0 0 0 0 0 0 0 PRESSAVG: 73000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73000 0 0 0 0 0 0 0 0 0 TIMING: 73000 CPU: 1415.15, 0.0189491/step Wall: 1421.42, 0.0190165/step, 2.26613 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 3756.9767 6244.0139 5259.2085 1199.7758 -48.5035 -1721.7701 0.0000 11410.2169 7222.2473 33322.1654 300.3140 26099.9181 33380.2524 301.1834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73100 0 0 0 0 0 0 0 0 0 GPRESSURE: 73100 0 0 0 0 0 0 0 0 0 PRESSAVG: 73100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73100 0 0 0 0 0 0 0 0 0 ENERGY: 73100 3739.5061 6167.4046 5220.4354 1284.8354 -45.9538 -1688.0781 0.0000 11402.5869 7284.8046 33365.5412 302.9153 26080.7365 33421.5301 300.1855 PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 PRESSAVG: 73200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73200 0 0 0 0 0 0 0 0 0 ENERGY: 73200 3693.1175 6226.8030 5231.8937 1270.6968 -44.3667 -1659.1491 0.0000 11390.8020 7186.7724 33296.5695 298.8389 26109.7971 33357.9167 301.1719 PRESSURE: 73300 0 0 0 0 0 0 0 0 0 GPRESSURE: 73300 0 0 0 0 0 0 0 0 0 PRESSAVG: 73300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73300 0 0 0 0 0 0 0 0 0 ENERGY: 73300 3707.5846 6239.4110 5240.5555 1237.2880 -45.8129 -1683.6488 0.0000 11392.0107 7149.1414 33236.5294 297.2741 26087.3880 33297.7020 299.6498 PRESSURE: 73400 0 0 0 0 0 0 0 0 0 GPRESSURE: 73400 0 0 0 0 0 0 0 0 0 PRESSAVG: 73400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73400 0 0 0 0 0 0 0 0 0 ENERGY: 73400 3768.7315 6184.8730 5250.7989 1235.2343 -45.7768 -1694.8509 0.0000 11391.3854 7233.6035 33323.9990 300.7862 26090.3956 33389.9053 300.4761 PRESSURE: 73500 0 0 0 0 0 0 0 0 0 GPRESSURE: 73500 0 0 0 0 0 0 0 0 0 PRESSAVG: 73500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73500 0 0 0 0 0 0 0 0 0 ENERGY: 73500 3733.2000 6254.0142 5237.5150 1217.5816 -45.2498 -1742.6334 0.0000 11410.6968 7213.5560 33278.6803 299.9526 26065.1243 33347.0888 299.2720 PRESSURE: 73600 0 0 0 0 0 0 0 0 0 GPRESSURE: 73600 0 0 0 0 0 0 0 0 0 PRESSAVG: 73600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73600 0 0 0 0 0 0 0 0 0 ENERGY: 73600 3740.0546 6180.8943 5185.9531 1258.0753 -45.9612 -1687.3367 0.0000 11413.5133 7245.5404 33290.7331 301.2826 26045.1927 33352.6878 298.9925 PRESSURE: 73700 0 0 0 0 0 0 0 0 0 GPRESSURE: 73700 0 0 0 0 0 0 0 0 0 PRESSAVG: 73700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73700 0 0 0 0 0 0 0 0 0 ENERGY: 73700 3706.0118 6224.4930 5233.2144 1252.1167 -45.4404 -1685.0209 0.0000 11404.0735 7250.8799 33340.3280 301.5046 26089.4481 33407.6609 300.7865 PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 PRESSAVG: 73800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73800 0 0 0 0 0 0 0 0 0 ENERGY: 73800 3787.5547 6226.7511 5258.1298 1199.4675 -43.9467 -1746.7846 0.0000 11401.3633 7197.1313 33279.6665 299.2696 26082.5352 33342.1396 299.5115 PRESSURE: 73900 0 0 0 0 0 0 0 0 0 GPRESSURE: 73900 0 0 0 0 0 0 0 0 0 PRESSAVG: 73900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73900 0 0 0 0 0 0 0 0 0 ENERGY: 73900 3719.7244 6152.0544 5244.6952 1232.4172 -43.8373 -1675.6143 0.0000 11399.2110 7198.4138 33227.0644 299.3230 26028.6506 33285.4907 299.3325 PRESSURE: 74000 0 0 0 0 0 0 0 0 0 GPRESSURE: 74000 0 0 0 0 0 0 0 0 0 PRESSAVG: 74000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74000 0 0 0 0 0 0 0 0 0 TIMING: 74000 CPU: 1434.09, 0.018945/step Wall: 1440.66, 0.0192387/step, 2.28727 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 3693.5330 6059.8103 5274.9604 1290.9294 -46.4637 -1744.6454 0.0000 11399.1947 7273.0526 33200.3714 302.4266 25927.3187 33262.6308 299.7262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74100 0 0 0 0 0 0 0 0 0 GPRESSURE: 74100 0 0 0 0 0 0 0 0 0 PRESSAVG: 74100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74100 0 0 0 0 0 0 0 0 0 ENERGY: 74100 3777.4889 6228.9774 5199.6539 1228.8134 -45.4190 -1720.4690 0.0000 11394.6071 7146.2905 33209.9434 297.1556 26063.6528 33266.4943 297.3430 PRESSURE: 74200 0 0 0 0 0 0 0 0 0 GPRESSURE: 74200 0 0 0 0 0 0 0 0 0 PRESSAVG: 74200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74200 0 0 0 0 0 0 0 0 0 ENERGY: 74200 3764.3388 6222.1959 5199.6584 1237.4625 -45.3592 -1671.1415 0.0000 11401.1942 7177.2951 33285.6443 298.4448 26108.3492 33345.3853 298.1985 PRESSURE: 74300 0 0 0 0 0 0 0 0 0 GPRESSURE: 74300 0 0 0 0 0 0 0 0 0 PRESSAVG: 74300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74300 0 0 0 0 0 0 0 0 0 ENERGY: 74300 3781.0576 6289.7586 5246.4377 1227.0591 -45.2955 -1755.8367 0.0000 11401.3899 7175.7816 33320.3524 298.3819 26144.5709 33379.9679 300.6448 PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 PRESSAVG: 74400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74400 0 0 0 0 0 0 0 0 0 ENERGY: 74400 3751.8570 6186.9167 5243.9213 1241.2366 -46.0238 -1677.6877 0.0000 11397.4199 7253.0614 33350.7015 301.5953 26097.6401 33413.3415 300.5795 PRESSURE: 74500 0 0 0 0 0 0 0 0 0 GPRESSURE: 74500 0 0 0 0 0 0 0 0 0 PRESSAVG: 74500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74500 0 0 0 0 0 0 0 0 0 ENERGY: 74500 3727.5108 6275.2716 5250.2132 1203.3732 -46.0721 -1681.3170 0.0000 11399.3624 7267.6086 33395.9507 302.2002 26128.3421 33452.1108 301.8596 PRESSURE: 74600 0 0 0 0 0 0 0 0 0 GPRESSURE: 74600 0 0 0 0 0 0 0 0 0 PRESSAVG: 74600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74600 0 0 0 0 0 0 0 0 0 ENERGY: 74600 3761.6232 6262.1522 5248.7156 1226.1226 -44.9870 -1693.6065 0.0000 11405.6441 7228.2716 33393.9358 300.5645 26165.6642 33451.7321 302.3082 PRESSURE: 74700 0 0 0 0 0 0 0 0 0 GPRESSURE: 74700 0 0 0 0 0 0 0 0 0 PRESSAVG: 74700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74700 0 0 0 0 0 0 0 0 0 ENERGY: 74700 3781.2582 6174.6562 5210.0630 1222.2756 -44.4424 -1711.4584 0.0000 11395.8090 7210.7927 33238.9538 299.8377 26028.1611 33294.3327 300.9882 PRESSURE: 74800 0 0 0 0 0 0 0 0 0 GPRESSURE: 74800 0 0 0 0 0 0 0 0 0 PRESSAVG: 74800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74800 0 0 0 0 0 0 0 0 0 ENERGY: 74800 3681.1056 6240.4649 5227.3595 1235.0558 -46.0073 -1703.1006 0.0000 11385.2449 7189.6812 33209.8040 298.9599 26020.1228 33272.8670 298.3395 PRESSURE: 74900 0 0 0 0 0 0 0 0 0 GPRESSURE: 74900 0 0 0 0 0 0 0 0 0 PRESSAVG: 74900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74900 0 0 0 0 0 0 0 0 0 ENERGY: 74900 3760.9939 6235.4968 5288.3899 1219.9974 -47.4218 -1776.7508 0.0000 11381.1465 7162.7602 33224.6121 297.8404 26061.8519 33287.8156 297.7386 PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 PRESSAVG: 75000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75000 0 0 0 0 0 0 0 0 0 TIMING: 75000 CPU: 1453.04, 0.0189483/step Wall: 1459.68, 0.0190177/step, 2.25571 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 3693.4577 6197.2685 5255.0753 1265.0575 -45.9154 -1690.7182 0.0000 11380.8066 7209.7185 33264.7506 299.7930 26055.0321 33330.5827 299.1284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75100 0 0 0 0 0 0 0 0 0 GPRESSURE: 75100 0 0 0 0 0 0 0 0 0 PRESSAVG: 75100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75100 0 0 0 0 0 0 0 0 0 ENERGY: 75100 3729.6754 6161.8618 5257.0066 1246.4977 -46.6460 -1648.0256 0.0000 11385.1629 7182.8839 33268.4167 298.6772 26085.5328 33330.8087 300.3771 PRESSURE: 75200 0 0 0 0 0 0 0 0 0 GPRESSURE: 75200 0 0 0 0 0 0 0 0 0 PRESSAVG: 75200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75200 0 0 0 0 0 0 0 0 0 ENERGY: 75200 3694.1405 6174.1651 5288.6074 1200.7772 -44.4816 -1622.5965 0.0000 11390.5070 7168.2265 33249.3454 298.0677 26081.1190 33307.3773 299.6045 PRESSURE: 75300 0 0 0 0 0 0 0 0 0 GPRESSURE: 75300 0 0 0 0 0 0 0 0 0 PRESSAVG: 75300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75300 0 0 0 0 0 0 0 0 0 ENERGY: 75300 3719.8474 6167.9505 5273.5361 1206.2760 -44.2395 -1734.2193 0.0000 11395.1299 7201.8201 33186.1013 299.4646 25984.2812 33244.5080 297.9449 PRESSURE: 75400 0 0 0 0 0 0 0 0 0 GPRESSURE: 75400 0 0 0 0 0 0 0 0 0 PRESSAVG: 75400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75400 0 0 0 0 0 0 0 0 0 ENERGY: 75400 3684.3644 6132.9899 5286.4309 1251.8917 -48.4099 -1713.4737 0.0000 11389.9162 7169.0742 33152.7836 298.1030 25983.7094 33211.0127 297.3421 PRESSURE: 75500 0 0 0 0 0 0 0 0 0 GPRESSURE: 75500 0 0 0 0 0 0 0 0 0 PRESSAVG: 75500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75500 0 0 0 0 0 0 0 0 0 ENERGY: 75500 3772.5450 6266.3887 5290.2692 1219.6077 -47.8422 -1728.9775 0.0000 11400.5421 7049.1084 33221.6415 293.1146 26172.5331 33282.0150 298.2063 PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 PRESSAVG: 75600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75600 0 0 0 0 0 0 0 0 0 ENERGY: 75600 3717.7020 6163.8800 5226.8556 1250.8190 -45.3156 -1713.1359 0.0000 11412.5039 7303.3212 33316.6302 303.6852 26013.3090 33378.7934 298.8807 PRESSURE: 75700 0 0 0 0 0 0 0 0 0 GPRESSURE: 75700 0 0 0 0 0 0 0 0 0 PRESSAVG: 75700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75700 0 0 0 0 0 0 0 0 0 ENERGY: 75700 3776.2047 6299.3077 5278.9749 1205.7155 -45.9885 -1725.2653 0.0000 11412.7127 7214.0388 33415.7005 299.9727 26201.6617 33477.7583 300.9761 PRESSURE: 75800 0 0 0 0 0 0 0 0 0 GPRESSURE: 75800 0 0 0 0 0 0 0 0 0 PRESSAVG: 75800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75800 0 0 0 0 0 0 0 0 0 ENERGY: 75800 3796.8033 6345.4265 5153.9764 1223.8939 -46.8248 -1731.0592 0.0000 11407.8235 7283.0151 33433.0548 302.8408 26150.0397 33497.5569 302.0120 PRESSURE: 75900 0 0 0 0 0 0 0 0 0 GPRESSURE: 75900 0 0 0 0 0 0 0 0 0 PRESSAVG: 75900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75900 0 0 0 0 0 0 0 0 0 ENERGY: 75900 3769.2913 6228.2103 5237.7112 1216.9453 -46.5068 -1633.4382 0.0000 11408.7883 7280.0871 33461.0886 302.7191 26181.0016 33523.4129 303.5045 PRESSURE: 76000 0 0 0 0 0 0 0 0 0 GPRESSURE: 76000 0 0 0 0 0 0 0 0 0 PRESSAVG: 76000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76000 0 0 0 0 0 0 0 0 0 TIMING: 76000 CPU: 1472.02, 0.0189794/step Wall: 1478.72, 0.0190463/step, 2.25382 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 3784.1753 6253.5762 5239.5536 1230.8522 -46.8897 -1652.2398 0.0000 11410.9647 7221.8248 33441.8172 300.2964 26219.9923 33498.7106 302.8464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76100 0 0 0 0 0 0 0 0 0 GPRESSURE: 76100 0 0 0 0 0 0 0 0 0 PRESSAVG: 76100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76100 0 0 0 0 0 0 0 0 0 ENERGY: 76100 3792.6024 6217.9003 5220.7528 1251.2143 -45.2908 -1767.8509 0.0000 11413.7689 7308.0650 33391.1619 303.8825 26083.0969 33456.9457 301.4447 PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 PRESSAVG: 76200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76200 0 0 0 0 0 0 0 0 0 ENERGY: 76200 3772.0202 6196.7678 5249.4790 1277.8472 -46.9277 -1756.3050 0.0000 11406.3104 7170.9722 33270.1640 298.1819 26099.1919 33333.5059 301.4220 LDB: ============= START OF LOAD BALANCING ============== 1484.56 LDB: ============== END OF LOAD BALANCING =============== 1484.56 LDB: =============== DONE WITH MIGRATION ================ 1484.56 PRESSURE: 76300 0 0 0 0 0 0 0 0 0 GPRESSURE: 76300 0 0 0 0 0 0 0 0 0 PRESSAVG: 76300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76300 0 0 0 0 0 0 0 0 0 ENERGY: 76300 3691.8817 6203.5441 5247.2878 1230.7198 -46.7495 -1720.7764 0.0000 11401.5737 7234.7827 33242.2638 300.8353 26007.4811 33310.2511 299.5615 LDB: ============= START OF LOAD BALANCING ============== 1486.48 LDB: ============== END OF LOAD BALANCING =============== 1486.48 LDB: =============== DONE WITH MIGRATION ================ 1486.48 PRESSURE: 76400 0 0 0 0 0 0 0 0 0 GPRESSURE: 76400 0 0 0 0 0 0 0 0 0 PRESSAVG: 76400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76400 0 0 0 0 0 0 0 0 0 ENERGY: 76400 3663.7539 6196.2930 5233.4109 1268.6224 -46.2398 -1669.9488 0.0000 11393.1542 7192.6624 33231.7082 299.0838 26039.0458 33292.1621 298.4457 PRESSURE: 76500 0 0 0 0 0 0 0 0 0 GPRESSURE: 76500 0 0 0 0 0 0 0 0 0 PRESSAVG: 76500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76500 0 0 0 0 0 0 0 0 0 ENERGY: 76500 3745.6837 6269.2495 5223.4914 1228.1437 -46.3156 -1666.9484 0.0000 11389.2969 7174.0712 33316.6723 298.3108 26142.6011 33378.8887 299.6204 PRESSURE: 76600 0 0 0 0 0 0 0 0 0 GPRESSURE: 76600 0 0 0 0 0 0 0 0 0 PRESSAVG: 76600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76600 0 0 0 0 0 0 0 0 0 ENERGY: 76600 3725.0526 6137.6121 5213.6619 1252.2625 -47.9389 -1678.1263 0.0000 11388.7434 7286.4398 33277.7071 302.9833 25991.2672 33342.1857 300.9092 PRESSURE: 76700 0 0 0 0 0 0 0 0 0 GPRESSURE: 76700 0 0 0 0 0 0 0 0 0 PRESSAVG: 76700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76700 0 0 0 0 0 0 0 0 0 ENERGY: 76700 3775.9056 6229.1764 5216.1997 1207.0131 -46.3353 -1790.9947 0.0000 11392.3363 7230.5329 33213.8340 300.6585 25983.3011 33273.5070 300.0708 PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 PRESSAVG: 76800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76800 0 0 0 0 0 0 0 0 0 ENERGY: 76800 3767.4599 6251.5509 5230.6872 1203.3977 -44.4966 -1724.6441 0.0000 11389.0884 7100.2833 33173.3266 295.2425 26073.0433 33233.1261 297.8846 PRESSURE: 76900 0 0 0 0 0 0 0 0 0 GPRESSURE: 76900 0 0 0 0 0 0 0 0 0 PRESSAVG: 76900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76900 0 0 0 0 0 0 0 0 0 ENERGY: 76900 3722.7072 6255.3350 5228.1362 1234.7024 -45.3746 -1775.7978 0.0000 11379.8394 7144.6409 33144.1885 297.0870 25999.5476 33200.5618 296.8968 PRESSURE: 77000 0 0 0 0 0 0 0 0 0 GPRESSURE: 77000 0 0 0 0 0 0 0 0 0 PRESSAVG: 77000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77000 0 0 0 0 0 0 0 0 0 TIMING: 77000 CPU: 1490.99, 0.0189718/step Wall: 1497.77, 0.0190486/step, 2.2488 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 3789.4377 6167.8413 5243.6742 1245.0359 -46.1593 -1715.0983 0.0000 11372.2193 7046.8895 33103.8403 293.0223 26056.9507 33156.6945 296.5667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77100 0 0 0 0 0 0 0 0 0 GPRESSURE: 77100 0 0 0 0 0 0 0 0 0 PRESSAVG: 77100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77100 0 0 0 0 0 0 0 0 0 ENERGY: 77100 3741.9557 6127.5725 5213.4811 1257.6018 -45.7045 -1697.5359 0.0000 11368.2135 7152.7034 33118.2875 297.4223 25965.5841 33180.3536 297.0415 PRESSURE: 77200 0 0 0 0 0 0 0 0 0 GPRESSURE: 77200 0 0 0 0 0 0 0 0 0 PRESSAVG: 77200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77200 0 0 0 0 0 0 0 0 0 ENERGY: 77200 3719.7498 6119.8679 5246.2247 1224.5721 -47.2076 -1713.1758 0.0000 11371.4215 7139.7452 33061.1978 296.8834 25921.4527 33122.2911 295.5008 PRESSURE: 77300 0 0 0 0 0 0 0 0 0 GPRESSURE: 77300 0 0 0 0 0 0 0 0 0 PRESSAVG: 77300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77300 0 0 0 0 0 0 0 0 0 ENERGY: 77300 3771.5152 6148.1423 5249.9805 1239.6489 -45.0282 -1740.7933 0.0000 11373.8235 7131.7168 33129.0057 296.5496 25997.2889 33188.8673 297.2281 PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 PRESSAVG: 77400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77400 0 0 0 0 0 0 0 0 0 ENERGY: 77400 3768.0774 6261.4976 5213.8581 1205.4119 -45.9216 -1720.6440 0.0000 11379.6009 7159.9403 33221.8206 297.7232 26061.8803 33284.4001 297.1991 PRESSURE: 77500 0 0 0 0 0 0 0 0 0 GPRESSURE: 77500 0 0 0 0 0 0 0 0 0 PRESSAVG: 77500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77500 0 0 0 0 0 0 0 0 0 ENERGY: 77500 3783.3276 6223.0379 5246.2102 1226.2658 -46.4211 -1753.1129 0.0000 11377.2005 7204.1217 33260.6298 299.5603 26056.5081 33327.5478 298.6510 PRESSURE: 77600 0 0 0 0 0 0 0 0 0 GPRESSURE: 77600 0 0 0 0 0 0 0 0 0 PRESSAVG: 77600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77600 0 0 0 0 0 0 0 0 0 ENERGY: 77600 3718.0721 6282.1395 5220.3682 1235.6808 -46.2008 -1643.4797 0.0000 11378.4386 7178.1729 33323.1916 298.4813 26145.0187 33384.2972 299.6333 PRESSURE: 77700 0 0 0 0 0 0 0 0 0 GPRESSURE: 77700 0 0 0 0 0 0 0 0 0 PRESSAVG: 77700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77700 0 0 0 0 0 0 0 0 0 ENERGY: 77700 3735.1794 6282.4056 5242.5787 1215.6538 -45.4956 -1701.7420 0.0000 11377.5625 7114.8237 33220.9660 295.8471 26106.1423 33286.3086 300.4623 PRESSURE: 77800 0 0 0 0 0 0 0 0 0 GPRESSURE: 77800 0 0 0 0 0 0 0 0 0 PRESSAVG: 77800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77800 0 0 0 0 0 0 0 0 0 ENERGY: 77800 3717.3919 6196.3651 5212.7172 1257.7475 -47.5301 -1727.2558 0.0000 11387.2299 7179.2518 33175.9175 298.5262 25996.6657 33232.4998 298.8214 PRESSURE: 77900 0 0 0 0 0 0 0 0 0 GPRESSURE: 77900 0 0 0 0 0 0 0 0 0 PRESSAVG: 77900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77900 0 0 0 0 0 0 0 0 0 ENERGY: 77900 3812.4020 6204.0800 5238.6849 1190.3522 -48.2359 -1711.1093 0.0000 11397.7280 7154.4445 33238.3465 297.4947 26083.9020 33301.7873 297.7377 PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 PRESSAVG: 78000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78000 0 0 0 0 0 0 0 0 0 TIMING: 78000 CPU: 1509.97, 0.0189806/step Wall: 1516.87, 0.0190925/step, 2.24868 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 3767.7050 6235.3850 5231.0886 1230.0889 -47.1145 -1713.5795 0.0000 11390.1671 7193.4342 33287.1747 299.1159 26093.7405 33353.0297 299.5518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78100 0 0 0 0 0 0 0 0 0 GPRESSURE: 78100 0 0 0 0 0 0 0 0 0 PRESSAVG: 78100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78100 0 0 0 0 0 0 0 0 0 ENERGY: 78100 3779.6183 6254.0904 5252.9659 1273.5371 -44.6229 -1664.4316 0.0000 11385.1015 7085.9024 33322.1611 294.6445 26236.2587 33383.6591 299.1582 PRESSURE: 78200 0 0 0 0 0 0 0 0 0 GPRESSURE: 78200 0 0 0 0 0 0 0 0 0 PRESSAVG: 78200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78200 0 0 0 0 0 0 0 0 0 ENERGY: 78200 3775.1334 6204.1659 5212.4221 1250.1787 -46.0665 -1647.7790 0.0000 11392.9950 7270.1612 33411.2108 302.3064 26141.0496 33475.8934 302.0625 PRESSURE: 78300 0 0 0 0 0 0 0 0 0 GPRESSURE: 78300 0 0 0 0 0 0 0 0 0 PRESSAVG: 78300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78300 0 0 0 0 0 0 0 0 0 ENERGY: 78300 3774.6752 6224.2376 5200.9596 1230.7130 -46.3704 -1773.6735 0.0000 11392.7622 7260.5924 33263.8961 301.9085 26003.3036 33324.2125 301.4518 PRESSURE: 78400 0 0 0 0 0 0 0 0 0 GPRESSURE: 78400 0 0 0 0 0 0 0 0 0 PRESSAVG: 78400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78400 0 0 0 0 0 0 0 0 0 ENERGY: 78400 3744.5750 6209.5578 5243.2915 1203.5988 -45.8657 -1721.8663 0.0000 11391.5481 7198.1366 33222.9757 299.3114 26024.8391 33287.0488 300.2170 PRESSURE: 78500 0 0 0 0 0 0 0 0 0 GPRESSURE: 78500 0 0 0 0 0 0 0 0 0 PRESSAVG: 78500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78500 0 0 0 0 0 0 0 0 0 ENERGY: 78500 3704.6997 6223.4347 5238.6812 1256.5441 -46.9707 -1637.5931 0.0000 11400.7170 7157.3601 33296.8729 297.6159 26139.5128 33354.3231 299.9912 PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 PRESSAVG: 78600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78600 0 0 0 0 0 0 0 0 0 ENERGY: 78600 3703.9829 6230.9299 5243.7819 1226.9807 -45.7759 -1711.8635 0.0000 11404.6159 7185.2148 33237.8668 298.7741 26052.6520 33296.3327 299.2293 PRESSURE: 78700 0 0 0 0 0 0 0 0 0 GPRESSURE: 78700 0 0 0 0 0 0 0 0 0 PRESSAVG: 78700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78700 0 0 0 0 0 0 0 0 0 ENERGY: 78700 3736.8825 6208.8681 5191.9074 1209.1832 -44.2956 -1735.1812 0.0000 11398.9475 7111.0003 33077.3121 295.6882 25966.3118 33142.1582 296.9420 PRESSURE: 78800 0 0 0 0 0 0 0 0 0 GPRESSURE: 78800 0 0 0 0 0 0 0 0 0 PRESSAVG: 78800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78800 0 0 0 0 0 0 0 0 0 ENERGY: 78800 3790.5610 6175.7098 5195.7683 1232.9736 -44.4804 -1710.7001 0.0000 11386.7335 7121.1682 33147.7338 296.1110 26026.5656 33212.0239 296.7194 PRESSURE: 78900 0 0 0 0 0 0 0 0 0 GPRESSURE: 78900 0 0 0 0 0 0 0 0 0 PRESSAVG: 78900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78900 0 0 0 0 0 0 0 0 0 ENERGY: 78900 3656.3219 6270.5309 5245.3215 1239.9569 -45.8123 -1716.7173 0.0000 11386.1604 7179.5413 33215.3032 298.5382 26035.7619 33279.6024 299.3994 PRESSURE: 79000 0 0 0 0 0 0 0 0 0 GPRESSURE: 79000 0 0 0 0 0 0 0 0 0 PRESSAVG: 79000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79000 0 0 0 0 0 0 0 0 0 TIMING: 79000 CPU: 1528.94, 0.0189732/step Wall: 1535.9, 0.0190398/step, 2.23717 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 3745.6925 6126.8680 5225.5547 1243.4904 -46.5771 -1663.9451 0.0000 11376.1181 7201.7259 33208.9275 299.4607 26007.2016 33269.5672 298.2810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79100 0 0 0 0 0 0 0 0 0 GPRESSURE: 79100 0 0 0 0 0 0 0 0 0 PRESSAVG: 79100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79100 0 0 0 0 0 0 0 0 0 ENERGY: 79100 3722.1863 6149.9623 5249.2219 1224.1887 -45.4447 -1704.5870 0.0000 11373.9426 7227.3937 33196.8638 300.5280 25969.4700 33257.2598 299.0067 PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 PRESSAVG: 79200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79200 0 0 0 0 0 0 0 0 0 ENERGY: 79200 3678.8727 6234.3494 5247.4978 1236.4440 -43.7095 -1648.8557 0.0000 11367.1617 7127.6683 33199.4289 296.3812 26071.7606 33263.0732 299.3421 PRESSURE: 79300 0 0 0 0 0 0 0 0 0 GPRESSURE: 79300 0 0 0 0 0 0 0 0 0 PRESSAVG: 79300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79300 0 0 0 0 0 0 0 0 0 ENERGY: 79300 3769.2103 6083.0187 5245.3826 1215.1721 -44.0327 -1686.0614 0.0000 11374.8861 7263.3580 33220.9336 302.0235 25957.5756 33282.2069 299.3483 PRESSURE: 79400 0 0 0 0 0 0 0 0 0 GPRESSURE: 79400 0 0 0 0 0 0 0 0 0 PRESSAVG: 79400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79400 0 0 0 0 0 0 0 0 0 ENERGY: 79400 3672.2730 6126.3336 5247.3665 1228.8694 -45.1588 -1695.2785 0.0000 11379.2558 7238.6428 33152.3039 300.9958 25913.6611 33217.0403 298.5677 PRESSURE: 79500 0 0 0 0 0 0 0 0 0 GPRESSURE: 79500 0 0 0 0 0 0 0 0 0 PRESSAVG: 79500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79500 0 0 0 0 0 0 0 0 0 ENERGY: 79500 3695.7970 6143.2458 5238.8134 1286.6778 -45.3921 -1745.9630 0.0000 11383.7556 7123.0257 33079.9603 296.1882 25956.9345 33140.2093 297.1089 PRESSURE: 79600 0 0 0 0 0 0 0 0 0 GPRESSURE: 79600 0 0 0 0 0 0 0 0 0 PRESSAVG: 79600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79600 0 0 0 0 0 0 0 0 0 ENERGY: 79600 3725.1016 6157.4512 5222.6755 1255.9158 -44.9471 -1747.6589 0.0000 11388.8680 7210.4241 33167.8301 299.8224 25957.4060 33231.1949 297.2747 PRESSURE: 79700 0 0 0 0 0 0 0 0 0 GPRESSURE: 79700 0 0 0 0 0 0 0 0 0 PRESSAVG: 79700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79700 0 0 0 0 0 0 0 0 0 ENERGY: 79700 3710.7610 6256.0734 5207.9808 1268.0789 -45.3326 -1756.7021 0.0000 11390.6863 7179.8557 33211.4015 298.5513 26031.5458 33281.8872 299.1039 PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 PRESSAVG: 79800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79800 0 0 0 0 0 0 0 0 0 ENERGY: 79800 3749.1926 6164.5871 5266.7476 1209.7008 -46.5687 -1725.0406 0.0000 11393.5701 7243.1356 33255.3245 301.1826 26012.1889 33317.1877 298.9802 PRESSURE: 79900 0 0 0 0 0 0 0 0 0 GPRESSURE: 79900 0 0 0 0 0 0 0 0 0 PRESSAVG: 79900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79900 0 0 0 0 0 0 0 0 0 ENERGY: 79900 3676.5233 6230.6901 5295.4717 1171.9830 -44.9729 -1668.2402 0.0000 11391.9834 7198.7709 33252.2092 299.3378 26053.4384 33313.2231 300.6821 PRESSURE: 80000 0 0 0 0 0 0 0 0 0 GPRESSURE: 80000 0 0 0 0 0 0 0 0 0 PRESSAVG: 80000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80000 0 0 0 0 0 0 0 0 0 TIMING: 80000 CPU: 1547.93, 0.0189861/step Wall: 1554.96, 0.0190507/step, 2.23316 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 3742.7504 6197.4404 5248.8599 1215.4968 -44.5231 -1699.7509 0.0000 11382.2416 7200.2846 33242.7997 299.4008 26042.5150 33300.0554 298.9180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80100 0 0 0 0 0 0 0 0 0 GPRESSURE: 80100 0 0 0 0 0 0 0 0 0 PRESSAVG: 80100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80100 0 0 0 0 0 0 0 0 0 ENERGY: 80100 3726.9314 6152.4806 5262.1872 1240.6818 -44.4547 -1686.4251 0.0000 11381.9256 7183.4150 33216.7418 298.6993 26033.3268 33274.4514 298.4601 PRESSURE: 80200 0 0 0 0 0 0 0 0 0 GPRESSURE: 80200 0 0 0 0 0 0 0 0 0 PRESSAVG: 80200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80200 0 0 0 0 0 0 0 0 0 ENERGY: 80200 3769.9585 6131.5009 5283.0015 1236.1591 -44.9841 -1702.2628 0.0000 11373.8426 7281.4065 33328.6221 302.7740 26047.2157 33393.7835 300.4350 LDB: ============= START OF LOAD BALANCING ============== 1560.82 LDB: ============== END OF LOAD BALANCING =============== 1560.85 LDB: =============== DONE WITH MIGRATION ================ 1560.85 PRESSURE: 80300 0 0 0 0 0 0 0 0 0 GPRESSURE: 80300 0 0 0 0 0 0 0 0 0 PRESSAVG: 80300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80300 0 0 0 0 0 0 0 0 0 ENERGY: 80300 3714.0749 6135.1962 5271.9655 1246.1387 -46.1200 -1642.6968 0.0000 11374.7551 7218.9837 33272.2975 300.1783 26053.3137 33331.1050 300.4490 LDB: ============= START OF LOAD BALANCING ============== 1562.78 LDB: ============== END OF LOAD BALANCING =============== 1562.78 LDB: =============== DONE WITH MIGRATION ================ 1562.78 PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 PRESSAVG: 80400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80400 0 0 0 0 0 0 0 0 0 ENERGY: 80400 3750.1484 6174.3048 5278.1832 1261.9607 -45.9460 -1718.6668 0.0000 11372.6418 7185.5485 33258.1744 298.7880 26072.6260 33319.6709 300.4437 PRESSURE: 80500 0 0 0 0 0 0 0 0 0 GPRESSURE: 80500 0 0 0 0 0 0 0 0 0 PRESSAVG: 80500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80500 0 0 0 0 0 0 0 0 0 ENERGY: 80500 3763.1014 6234.0504 5250.9107 1244.8293 -45.5462 -1714.8746 0.0000 11365.9622 7103.8740 33202.3072 295.3918 26098.4332 33267.2453 299.9812 PRESSURE: 80600 0 0 0 0 0 0 0 0 0 GPRESSURE: 80600 0 0 0 0 0 0 0 0 0 PRESSAVG: 80600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80600 0 0 0 0 0 0 0 0 0 ENERGY: 80600 3797.1272 6099.3043 5267.1870 1286.8781 -44.1134 -1675.8674 0.0000 11360.7400 7151.6532 33242.9091 297.3786 26091.2559 33301.8065 300.1742 PRESSURE: 80700 0 0 0 0 0 0 0 0 0 GPRESSURE: 80700 0 0 0 0 0 0 0 0 0 PRESSAVG: 80700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80700 0 0 0 0 0 0 0 0 0 ENERGY: 80700 3770.2515 6179.0153 5269.1656 1244.7648 -44.6652 -1783.8755 0.0000 11369.6318 7204.4043 33208.6926 299.5721 26004.2883 33263.4897 300.0978 PRESSURE: 80800 0 0 0 0 0 0 0 0 0 GPRESSURE: 80800 0 0 0 0 0 0 0 0 0 PRESSAVG: 80800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80800 0 0 0 0 0 0 0 0 0 ENERGY: 80800 3697.2393 6208.1091 5285.4667 1277.2133 -43.8233 -1714.1653 0.0000 11366.6265 7126.9952 33203.6614 296.3533 26076.6662 33265.0841 298.7126 PRESSURE: 80900 0 0 0 0 0 0 0 0 0 GPRESSURE: 80900 0 0 0 0 0 0 0 0 0 PRESSAVG: 80900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80900 0 0 0 0 0 0 0 0 0 ENERGY: 80900 3754.9688 6219.1762 5271.1523 1201.9311 -43.5662 -1803.3468 0.0000 11367.4872 7314.8012 33282.6038 304.1626 25967.8025 33343.0251 299.0925 PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 PRESSAVG: 81000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81000 0 0 0 0 0 0 0 0 0 TIMING: 81000 CPU: 1566.98, 0.019046/step Wall: 1574.16, 0.0192089/step, 2.24637 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 3792.1574 6179.2560 5276.1093 1244.0932 -44.5536 -1710.1494 0.0000 11364.6016 7239.6625 33341.1769 301.0382 26101.5144 33408.6161 300.6801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81100 0 0 0 0 0 0 0 0 0 GPRESSURE: 81100 0 0 0 0 0 0 0 0 0 PRESSAVG: 81100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81100 0 0 0 0 0 0 0 0 0 ENERGY: 81100 3711.2562 6269.1551 5276.3805 1258.7911 -45.4444 -1717.1826 0.0000 11364.7376 7295.9699 33413.6634 303.3795 26117.6934 33470.3008 302.6184 PRESSURE: 81200 0 0 0 0 0 0 0 0 0 GPRESSURE: 81200 0 0 0 0 0 0 0 0 0 PRESSAVG: 81200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81200 0 0 0 0 0 0 0 0 0 ENERGY: 81200 3843.9463 6276.8566 5266.3943 1214.4082 -47.0560 -1684.8369 0.0000 11368.1192 7221.9209 33459.7526 300.3004 26237.8316 33522.9630 304.2022 PRESSURE: 81300 0 0 0 0 0 0 0 0 0 GPRESSURE: 81300 0 0 0 0 0 0 0 0 0 PRESSAVG: 81300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81300 0 0 0 0 0 0 0 0 0 ENERGY: 81300 3790.0250 6321.8667 5283.7161 1232.7099 -46.3780 -1704.0919 0.0000 11366.7711 7234.3086 33478.9276 300.8155 26244.6190 33544.5558 303.5491 PRESSURE: 81400 0 0 0 0 0 0 0 0 0 GPRESSURE: 81400 0 0 0 0 0 0 0 0 0 PRESSAVG: 81400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81400 0 0 0 0 0 0 0 0 0 ENERGY: 81400 3785.6488 6279.1642 5238.4425 1224.1952 -46.2743 -1759.8908 0.0000 11375.1419 7378.5949 33475.0223 306.8152 26096.4274 33540.7223 304.0047 PRESSURE: 81500 0 0 0 0 0 0 0 0 0 GPRESSURE: 81500 0 0 0 0 0 0 0 0 0 PRESSAVG: 81500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81500 0 0 0 0 0 0 0 0 0 ENERGY: 81500 3785.3939 6194.5404 5266.8028 1225.8667 -45.7820 -1735.8038 0.0000 11389.7845 7332.1723 33412.9747 304.8849 26080.8024 33479.4799 303.1654 PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 PRESSAVG: 81600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81600 0 0 0 0 0 0 0 0 0 ENERGY: 81600 3766.3648 6097.5145 5271.6125 1262.1851 -44.3646 -1755.1847 0.0000 11381.3736 7346.7062 33326.2075 305.4892 25979.5013 33391.2359 301.1243 PRESSURE: 81700 0 0 0 0 0 0 0 0 0 GPRESSURE: 81700 0 0 0 0 0 0 0 0 0 PRESSAVG: 81700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81700 0 0 0 0 0 0 0 0 0 ENERGY: 81700 3753.1425 6177.6062 5258.8164 1287.6190 -44.3238 -1742.0774 0.0000 11383.4467 7327.8618 33402.0914 304.7057 26074.2296 33464.7585 301.6905 PRESSURE: 81800 0 0 0 0 0 0 0 0 0 GPRESSURE: 81800 0 0 0 0 0 0 0 0 0 PRESSAVG: 81800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81800 0 0 0 0 0 0 0 0 0 ENERGY: 81800 3768.5487 6185.8574 5239.2848 1249.2595 -45.9394 -1681.9219 0.0000 11390.8811 7227.0262 33332.9963 300.5127 26105.9701 33392.1430 302.9670 PRESSURE: 81900 0 0 0 0 0 0 0 0 0 GPRESSURE: 81900 0 0 0 0 0 0 0 0 0 PRESSAVG: 81900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81900 0 0 0 0 0 0 0 0 0 ENERGY: 81900 3814.1367 6212.0500 5286.1163 1246.1828 -48.7319 -1781.1494 0.0000 11389.5667 7211.3364 33329.5076 299.8603 26118.1712 33385.5289 301.9425 PRESSURE: 82000 0 0 0 0 0 0 0 0 0 GPRESSURE: 82000 0 0 0 0 0 0 0 0 0 PRESSAVG: 82000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82000 0 0 0 0 0 0 0 0 0 TIMING: 82000 CPU: 1586, 0.0190214/step Wall: 1593.27, 0.0191071/step, 2.22917 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 3725.5129 6213.8653 5225.0720 1223.6456 -45.5894 -1656.5190 0.0000 11383.7399 7255.6932 33325.4205 301.7048 26069.7273 33384.4997 300.7622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82100 0 0 0 0 0 0 0 0 0 GPRESSURE: 82100 0 0 0 0 0 0 0 0 0 PRESSAVG: 82100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82100 0 0 0 0 0 0 0 0 0 ENERGY: 82100 3740.9636 6139.6122 5254.3647 1256.2647 -46.6075 -1707.0420 0.0000 11387.2174 7235.4519 33260.2250 300.8631 26024.7731 33321.5865 300.7833 PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 PRESSAVG: 82200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82200 0 0 0 0 0 0 0 0 0 ENERGY: 82200 3794.9374 6274.5422 5272.8866 1264.9466 -46.0882 -1739.7329 0.0000 11402.4903 7075.7936 33299.7755 294.2242 26223.9819 33353.9685 300.4687 PRESSURE: 82300 0 0 0 0 0 0 0 0 0 GPRESSURE: 82300 0 0 0 0 0 0 0 0 0 PRESSAVG: 82300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82300 0 0 0 0 0 0 0 0 0 ENERGY: 82300 3712.4711 6167.3985 5231.8371 1196.4910 -46.8373 -1734.6642 0.0000 11412.5059 7200.2142 33139.4164 299.3978 25939.2021 33201.8008 298.7821 PRESSURE: 82400 0 0 0 0 0 0 0 0 0 GPRESSURE: 82400 0 0 0 0 0 0 0 0 0 PRESSAVG: 82400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82400 0 0 0 0 0 0 0 0 0 ENERGY: 82400 3714.6970 6129.4485 5268.1325 1266.1245 -43.6675 -1751.8951 0.0000 11414.2337 7211.1182 33208.1918 299.8512 25997.0736 33275.3142 298.4508 PRESSURE: 82500 0 0 0 0 0 0 0 0 0 GPRESSURE: 82500 0 0 0 0 0 0 0 0 0 PRESSAVG: 82500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82500 0 0 0 0 0 0 0 0 0 ENERGY: 82500 3678.0491 6225.8317 5246.4893 1193.6765 -45.2200 -1708.6519 0.0000 11410.3293 7265.9665 33266.4704 302.1319 26000.5039 33327.8792 299.0386 PRESSURE: 82600 0 0 0 0 0 0 0 0 0 GPRESSURE: 82600 0 0 0 0 0 0 0 0 0 PRESSAVG: 82600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82600 0 0 0 0 0 0 0 0 0 ENERGY: 82600 3773.0602 6188.3426 5232.3895 1215.4501 -44.5246 -1706.5407 0.0000 11393.7007 7166.1056 33217.9834 297.9795 26051.8778 33278.2743 298.5728 PRESSURE: 82700 0 0 0 0 0 0 0 0 0 GPRESSURE: 82700 0 0 0 0 0 0 0 0 0 PRESSAVG: 82700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82700 0 0 0 0 0 0 0 0 0 ENERGY: 82700 3765.3421 6194.9659 5206.0383 1220.3918 -47.5984 -1724.3732 0.0000 11394.7059 7188.1253 33197.5977 298.8952 26009.4724 33250.8749 298.6838 PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 PRESSAVG: 82800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82800 0 0 0 0 0 0 0 0 0 ENERGY: 82800 3731.9658 6226.7988 5205.1374 1266.4401 -48.1281 -1704.8272 0.0000 11386.0684 7075.3126 33138.7678 294.2042 26063.4552 33196.3996 298.1284 PRESSURE: 82900 0 0 0 0 0 0 0 0 0 GPRESSURE: 82900 0 0 0 0 0 0 0 0 0 PRESSAVG: 82900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82900 0 0 0 0 0 0 0 0 0 ENERGY: 82900 3712.8324 6205.8669 5215.5550 1191.9384 -45.8500 -1632.8408 0.0000 11389.0158 7105.0009 33141.5186 295.4387 26036.5178 33200.3160 297.1651 PRESSURE: 83000 0 0 0 0 0 0 0 0 0 GPRESSURE: 83000 0 0 0 0 0 0 0 0 0 PRESSAVG: 83000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83000 0 0 0 0 0 0 0 0 0 TIMING: 83000 CPU: 1604.99, 0.0189924/step Wall: 1612.33, 0.0190595/step, 2.21831 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 3713.2394 6198.0735 5224.4107 1212.9572 -44.1671 -1696.8245 0.0000 11393.4260 7120.0033 33121.1186 296.0625 26001.1153 33183.9119 296.3448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83100 0 0 0 0 0 0 0 0 0 GPRESSURE: 83100 0 0 0 0 0 0 0 0 0 PRESSAVG: 83100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83100 0 0 0 0 0 0 0 0 0 ENERGY: 83100 3768.4549 6165.0565 5234.4098 1239.8729 -45.0390 -1761.2477 0.0000 11402.9464 7154.8393 33159.2932 297.5111 26004.4538 33216.9864 297.2162 PRESSURE: 83200 0 0 0 0 0 0 0 0 0 GPRESSURE: 83200 0 0 0 0 0 0 0 0 0 PRESSAVG: 83200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83200 0 0 0 0 0 0 0 0 0 ENERGY: 83200 3735.0699 6158.1151 5239.4276 1235.2918 -43.7532 -1691.5407 0.0000 11397.3200 7192.0161 33221.9467 299.0569 26029.9306 33285.9060 298.3388 PRESSURE: 83300 0 0 0 0 0 0 0 0 0 GPRESSURE: 83300 0 0 0 0 0 0 0 0 0 PRESSAVG: 83300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83300 0 0 0 0 0 0 0 0 0 ENERGY: 83300 3708.5666 6359.5522 5234.0166 1252.1742 -45.5907 -1739.1716 0.0000 11395.7239 7222.8842 33388.1554 300.3405 26165.2712 33453.4160 301.5895 PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 PRESSAVG: 83400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83400 0 0 0 0 0 0 0 0 0 ENERGY: 83400 3771.4442 6184.6432 5197.5916 1255.4520 -45.6599 -1651.7538 0.0000 11399.2868 7325.2430 33436.2471 304.5968 26111.0041 33502.1642 302.7685 PRESSURE: 83500 0 0 0 0 0 0 0 0 0 GPRESSURE: 83500 0 0 0 0 0 0 0 0 0 PRESSAVG: 83500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83500 0 0 0 0 0 0 0 0 0 ENERGY: 83500 3743.3811 6145.6403 5227.1252 1234.2665 -45.9753 -1688.2472 0.0000 11398.0822 7328.5050 33342.7779 304.7324 26014.2728 33406.8229 302.5773 PRESSURE: 83600 0 0 0 0 0 0 0 0 0 GPRESSURE: 83600 0 0 0 0 0 0 0 0 0 PRESSAVG: 83600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83600 0 0 0 0 0 0 0 0 0 ENERGY: 83600 3791.1650 6137.6940 5273.3872 1222.6056 -46.0592 -1705.1332 0.0000 11406.4140 7172.4137 33252.4871 298.2418 26080.0734 33315.5334 300.7527 PRESSURE: 83700 0 0 0 0 0 0 0 0 0 GPRESSURE: 83700 0 0 0 0 0 0 0 0 0 PRESSAVG: 83700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83700 0 0 0 0 0 0 0 0 0 ENERGY: 83700 3774.1382 6240.6090 5231.2127 1215.9242 -44.9832 -1746.9708 0.0000 11412.0713 7198.1657 33280.1671 299.3127 26082.0014 33345.0056 299.5326 PRESSURE: 83800 0 0 0 0 0 0 0 0 0 GPRESSURE: 83800 0 0 0 0 0 0 0 0 0 PRESSAVG: 83800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83800 0 0 0 0 0 0 0 0 0 ENERGY: 83800 3778.9290 6100.9276 5259.1888 1277.3940 -45.5368 -1690.3337 0.0000 11409.1128 7178.1257 33267.8074 298.4794 26089.6816 33326.2279 299.8332 PRESSURE: 83900 0 0 0 0 0 0 0 0 0 GPRESSURE: 83900 0 0 0 0 0 0 0 0 0 PRESSAVG: 83900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83900 0 0 0 0 0 0 0 0 0 ENERGY: 83900 3764.4858 6079.8437 5252.0350 1245.0432 -45.2026 -1677.0015 0.0000 11404.6919 7214.6074 33238.5030 299.9963 26023.8956 33297.6605 300.1877 PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 PRESSAVG: 84000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84000 0 0 0 0 0 0 0 0 0 TIMING: 84000 CPU: 1623.97, 0.0189787/step Wall: 1631.38, 0.0190527/step, 2.21223 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 3760.4913 6180.0867 5304.8282 1235.8332 -44.9550 -1758.5440 0.0000 11398.3122 7112.3439 33188.3966 295.7440 26076.0527 33251.7028 298.5178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84100 0 0 0 0 0 0 0 0 0 GPRESSURE: 84100 0 0 0 0 0 0 0 0 0 PRESSAVG: 84100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84100 0 0 0 0 0 0 0 0 0 ENERGY: 84100 3728.9541 6141.6310 5301.7046 1241.8590 -47.2828 -1758.7257 0.0000 11395.7483 7183.3393 33187.2278 298.6961 26003.8885 33251.4918 298.0314 PRESSURE: 84200 0 0 0 0 0 0 0 0 0 GPRESSURE: 84200 0 0 0 0 0 0 0 0 0 PRESSAVG: 84200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84200 0 0 0 0 0 0 0 0 0 ENERGY: 84200 3794.8869 6064.7723 5246.1415 1260.2082 -48.5458 -1688.9232 0.0000 11393.1545 7163.3062 33185.0007 297.8631 26021.6945 33246.1331 298.9582 LDB: ============= START OF LOAD BALANCING ============== 1637.23 LDB: ============== END OF LOAD BALANCING =============== 1637.23 LDB: =============== DONE WITH MIGRATION ================ 1637.23 PRESSURE: 84300 0 0 0 0 0 0 0 0 0 GPRESSURE: 84300 0 0 0 0 0 0 0 0 0 PRESSAVG: 84300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84300 0 0 0 0 0 0 0 0 0 ENERGY: 84300 3772.2582 6257.2525 5309.0671 1216.6691 -45.5445 -1793.7713 0.0000 11393.6275 7072.3400 33181.8985 294.0806 26109.5585 33246.4040 297.8334 LDB: ============= START OF LOAD BALANCING ============== 1639.16 LDB: ============== END OF LOAD BALANCING =============== 1639.16 LDB: =============== DONE WITH MIGRATION ================ 1639.16 PRESSURE: 84400 0 0 0 0 0 0 0 0 0 GPRESSURE: 84400 0 0 0 0 0 0 0 0 0 PRESSAVG: 84400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84400 0 0 0 0 0 0 0 0 0 ENERGY: 84400 3658.8482 6067.1119 5270.2346 1265.5328 -44.7118 -1602.3473 0.0000 11393.7294 7176.9562 33185.3539 298.4307 26008.3978 33247.2561 297.9879 PRESSURE: 84500 0 0 0 0 0 0 0 0 0 GPRESSURE: 84500 0 0 0 0 0 0 0 0 0 PRESSAVG: 84500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84500 0 0 0 0 0 0 0 0 0 ENERGY: 84500 3737.2961 6192.5331 5274.9997 1231.8935 -47.9567 -1740.7566 0.0000 11400.9505 7199.7468 33248.7065 299.3784 26048.9597 33308.9488 298.5236 PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 PRESSAVG: 84600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84600 0 0 0 0 0 0 0 0 0 ENERGY: 84600 3712.0850 6207.8523 5242.4797 1224.0069 -44.7834 -1716.3379 0.0000 11402.5943 7158.6384 33186.5352 297.6690 26027.8968 33249.4302 299.1839 PRESSURE: 84700 0 0 0 0 0 0 0 0 0 GPRESSURE: 84700 0 0 0 0 0 0 0 0 0 PRESSAVG: 84700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84700 0 0 0 0 0 0 0 0 0 ENERGY: 84700 3720.4168 6124.9550 5259.0023 1255.0856 -45.6480 -1725.5137 0.0000 11391.9002 7191.3338 33171.5319 299.0286 25980.1981 33231.0659 298.2110 PRESSURE: 84800 0 0 0 0 0 0 0 0 0 GPRESSURE: 84800 0 0 0 0 0 0 0 0 0 PRESSAVG: 84800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84800 0 0 0 0 0 0 0 0 0 ENERGY: 84800 3734.4813 6125.4309 5259.5421 1240.2525 -47.4157 -1709.4102 0.0000 11395.6540 7173.0194 33171.5543 298.2670 25998.5349 33229.5995 298.9142 PRESSURE: 84900 0 0 0 0 0 0 0 0 0 GPRESSURE: 84900 0 0 0 0 0 0 0 0 0 PRESSAVG: 84900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84900 0 0 0 0 0 0 0 0 0 ENERGY: 84900 3673.9021 6179.9121 5238.1386 1193.6921 -45.7450 -1664.1134 0.0000 11404.8180 7181.2959 33161.9005 298.6112 25980.6045 33222.6340 297.5832 PRESSURE: 85000 0 0 0 0 0 0 0 0 0 GPRESSURE: 85000 0 0 0 0 0 0 0 0 0 PRESSAVG: 85000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85000 0 0 0 0 0 0 0 0 0 TIMING: 85000 CPU: 1642.98, 0.0190149/step Wall: 1650.51, 0.0191227/step, 2.21505 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 3644.1094 6249.5166 5256.8048 1185.5439 -44.3701 -1722.8488 0.0000 11398.9157 7194.4701 33162.1418 299.1590 25967.6717 33227.3286 297.7968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85100 0 0 0 0 0 0 0 0 0 GPRESSURE: 85100 0 0 0 0 0 0 0 0 0 PRESSAVG: 85100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85100 0 0 0 0 0 0 0 0 0 ENERGY: 85100 3760.6020 6102.8266 5269.6776 1280.7409 -45.7324 -1711.5322 0.0000 11392.6467 7053.9322 33103.1614 293.3152 26049.2292 33157.5227 297.5586 PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 PRESSAVG: 85200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85200 0 0 0 0 0 0 0 0 0 ENERGY: 85200 3733.4349 6142.0600 5229.3728 1224.3073 -45.4818 -1617.2270 0.0000 11380.8345 7139.8591 33187.1599 296.8882 26047.3007 33249.7764 297.8490 PRESSURE: 85300 0 0 0 0 0 0 0 0 0 GPRESSURE: 85300 0 0 0 0 0 0 0 0 0 PRESSAVG: 85300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85300 0 0 0 0 0 0 0 0 0 ENERGY: 85300 3666.2144 6192.9279 5236.8748 1193.1644 -47.0034 -1712.2112 0.0000 11385.3396 7113.9012 33029.2075 295.8088 25915.3063 33097.2533 296.7256 PRESSURE: 85400 0 0 0 0 0 0 0 0 0 GPRESSURE: 85400 0 0 0 0 0 0 0 0 0 PRESSAVG: 85400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85400 0 0 0 0 0 0 0 0 0 ENERGY: 85400 3721.6005 6157.6025 5240.9870 1182.5256 -46.4737 -1663.1495 0.0000 11384.1344 7080.4439 33057.6707 294.4176 25977.2267 33110.5772 295.0579 PRESSURE: 85500 0 0 0 0 0 0 0 0 0 GPRESSURE: 85500 0 0 0 0 0 0 0 0 0 PRESSAVG: 85500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85500 0 0 0 0 0 0 0 0 0 ENERGY: 85500 3690.9458 6217.4320 5233.1949 1197.5455 -44.7877 -1746.1638 0.0000 11379.4021 7113.7830 33041.3516 295.8039 25927.5686 33109.4095 295.2550 PRESSURE: 85600 0 0 0 0 0 0 0 0 0 GPRESSURE: 85600 0 0 0 0 0 0 0 0 0 PRESSAVG: 85600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85600 0 0 0 0 0 0 0 0 0 ENERGY: 85600 3732.7631 6068.2095 5256.3295 1229.1366 -44.1236 -1666.5391 0.0000 11379.9181 7048.1441 33003.8382 293.0745 25955.6941 33058.2535 294.7037 PRESSURE: 85700 0 0 0 0 0 0 0 0 0 GPRESSURE: 85700 0 0 0 0 0 0 0 0 0 PRESSAVG: 85700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85700 0 0 0 0 0 0 0 0 0 ENERGY: 85700 3711.5762 6154.7844 5231.6072 1247.3823 -43.9850 -1733.5106 0.0000 11375.6360 7142.1352 33085.6256 296.9828 25943.4904 33146.9928 295.3227 PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 PRESSAVG: 85800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85800 0 0 0 0 0 0 0 0 0 ENERGY: 85800 3769.6481 6123.9760 5297.2790 1243.1157 -42.5700 -1725.1307 0.0000 11383.4448 7120.0048 33169.7677 296.0626 26049.7628 33228.1034 297.6068 PRESSURE: 85900 0 0 0 0 0 0 0 0 0 GPRESSURE: 85900 0 0 0 0 0 0 0 0 0 PRESSAVG: 85900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85900 0 0 0 0 0 0 0 0 0 ENERGY: 85900 3735.4854 6181.8592 5293.5621 1243.2277 -46.8193 -1722.1724 0.0000 11381.1906 7092.4349 33158.7683 294.9162 26066.3333 33218.4736 298.1834 PRESSURE: 86000 0 0 0 0 0 0 0 0 0 GPRESSURE: 86000 0 0 0 0 0 0 0 0 0 PRESSAVG: 86000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86000 0 0 0 0 0 0 0 0 0 TIMING: 86000 CPU: 1661.99, 0.0190061/step Wall: 1669.63, 0.019125/step, 2.21 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 3742.0953 6101.5583 5271.6126 1229.0438 -44.4306 -1632.5579 0.0000 11376.5980 7184.1026 33228.0222 298.7279 26043.9196 33285.7612 298.7596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86100 0 0 0 0 0 0 0 0 0 GPRESSURE: 86100 0 0 0 0 0 0 0 0 0 PRESSAVG: 86100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86100 0 0 0 0 0 0 0 0 0 ENERGY: 86100 3604.2864 6168.5473 5298.8229 1191.6441 -45.2622 -1646.5389 0.0000 11373.7520 7230.2667 33175.5184 300.6475 25945.2517 33238.6050 298.1877 PRESSURE: 86200 0 0 0 0 0 0 0 0 0 GPRESSURE: 86200 0 0 0 0 0 0 0 0 0 PRESSAVG: 86200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86200 0 0 0 0 0 0 0 0 0 ENERGY: 86200 3730.2931 6161.5170 5257.4332 1231.7672 -44.3468 -1800.3701 0.0000 11385.0884 7179.2299 33100.6120 298.5253 25921.3821 33163.3939 298.3721 PRESSURE: 86300 0 0 0 0 0 0 0 0 0 GPRESSURE: 86300 0 0 0 0 0 0 0 0 0 PRESSAVG: 86300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86300 0 0 0 0 0 0 0 0 0 ENERGY: 86300 3720.7783 6127.8803 5215.5600 1242.7127 -45.9000 -1726.4954 0.0000 11384.3650 7198.4135 33117.3144 299.3230 25918.9008 33186.5490 297.0657 PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 PRESSAVG: 86400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86400 0 0 0 0 0 0 0 0 0 ENERGY: 86400 3721.5694 6164.9480 5179.7648 1198.9709 -45.3612 -1733.8661 0.0000 11383.5689 7262.1241 33131.7189 301.9722 25869.5947 33190.3937 297.8288 PRESSURE: 86500 0 0 0 0 0 0 0 0 0 GPRESSURE: 86500 0 0 0 0 0 0 0 0 0 PRESSAVG: 86500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86500 0 0 0 0 0 0 0 0 0 ENERGY: 86500 3842.3488 6151.7005 5274.9659 1220.5422 -44.6239 -1720.8178 0.0000 11379.1682 7159.4390 33262.7230 297.7023 26103.2840 33313.6582 299.0003 PRESSURE: 86600 0 0 0 0 0 0 0 0 0 GPRESSURE: 86600 0 0 0 0 0 0 0 0 0 PRESSAVG: 86600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86600 0 0 0 0 0 0 0 0 0 ENERGY: 86600 3711.7168 6200.0866 5229.7890 1260.6211 -44.0453 -1689.0729 0.0000 11388.6830 7162.0451 33219.8234 297.8107 26057.7783 33279.3590 299.6117 PRESSURE: 86700 0 0 0 0 0 0 0 0 0 GPRESSURE: 86700 0 0 0 0 0 0 0 0 0 PRESSAVG: 86700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86700 0 0 0 0 0 0 0 0 0 ENERGY: 86700 3850.9979 6187.3507 5242.7816 1233.2353 -41.7416 -1758.5471 0.0000 11389.7951 7009.1658 33113.0377 291.4537 26103.8719 33172.7620 297.1471 PRESSURE: 86800 0 0 0 0 0 0 0 0 0 GPRESSURE: 86800 0 0 0 0 0 0 0 0 0 PRESSAVG: 86800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86800 0 0 0 0 0 0 0 0 0 ENERGY: 86800 3790.6786 6096.0212 5217.7356 1256.0383 -42.4900 -1760.6926 0.0000 11389.5672 7156.2426 33103.1009 297.5694 25946.8583 33168.3521 296.2298 PRESSURE: 86900 0 0 0 0 0 0 0 0 0 GPRESSURE: 86900 0 0 0 0 0 0 0 0 0 PRESSAVG: 86900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86900 0 0 0 0 0 0 0 0 0 ENERGY: 86900 3615.8473 6140.8365 5305.4749 1203.4955 -45.6090 -1723.5853 0.0000 11380.3249 7086.1006 32962.8854 294.6528 25876.7848 33024.6204 296.1432 PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 PRESSAVG: 87000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87000 0 0 0 0 0 0 0 0 0 TIMING: 87000 CPU: 1680.97, 0.0189762/step Wall: 1688.68, 0.019046/step, 2.19558 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 3739.2791 6144.6185 5261.3602 1257.9932 -45.5083 -1707.2459 0.0000 11371.9590 7038.3836 33060.8394 292.6686 26022.4558 33120.7386 295.3689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87100 0 0 0 0 0 0 0 0 0 GPRESSURE: 87100 0 0 0 0 0 0 0 0 0 PRESSAVG: 87100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87100 0 0 0 0 0 0 0 0 0 ENERGY: 87100 3677.9620 6170.6627 5252.1474 1231.0390 -45.4287 -1741.2053 0.0000 11366.3274 7187.2835 33098.7880 298.8602 25911.5045 33163.3874 295.7526 PRESSURE: 87200 0 0 0 0 0 0 0 0 0 GPRESSURE: 87200 0 0 0 0 0 0 0 0 0 PRESSAVG: 87200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87200 0 0 0 0 0 0 0 0 0 ENERGY: 87200 3628.8149 6193.0872 5246.9999 1224.4838 -45.3737 -1635.2699 0.0000 11365.4151 7171.0781 33149.2354 298.1863 25978.1573 33210.3685 298.6441 PRESSURE: 87300 0 0 0 0 0 0 0 0 0 GPRESSURE: 87300 0 0 0 0 0 0 0 0 0 PRESSAVG: 87300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87300 0 0 0 0 0 0 0 0 0 ENERGY: 87300 3730.7854 6138.8759 5245.0933 1247.6296 -43.3666 -1659.5600 0.0000 11367.5638 7100.6294 33127.6508 295.2569 26027.0214 33188.2328 297.7757 PRESSURE: 87400 0 0 0 0 0 0 0 0 0 GPRESSURE: 87400 0 0 0 0 0 0 0 0 0 PRESSAVG: 87400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87400 0 0 0 0 0 0 0 0 0 ENERGY: 87400 3739.5874 6167.2631 5257.0878 1239.7252 -43.3097 -1709.0826 0.0000 11366.2864 7136.8829 33154.4405 296.7644 26017.5576 33213.4624 298.1764 PRESSURE: 87500 0 0 0 0 0 0 0 0 0 GPRESSURE: 87500 0 0 0 0 0 0 0 0 0 PRESSAVG: 87500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87500 0 0 0 0 0 0 0 0 0 ENERGY: 87500 3694.6274 6251.2544 5292.1531 1264.0216 -45.3801 -1735.6109 0.0000 11364.2149 7191.4868 33276.7671 299.0349 26085.2803 33343.9008 299.4972 PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 PRESSAVG: 87600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87600 0 0 0 0 0 0 0 0 0 ENERGY: 87600 3724.4731 6171.7609 5309.1710 1264.7143 -45.1906 -1662.5770 0.0000 11367.5116 7093.6615 33223.5250 294.9672 26129.8635 33281.3142 300.5285 PRESSURE: 87700 0 0 0 0 0 0 0 0 0 GPRESSURE: 87700 0 0 0 0 0 0 0 0 0 PRESSAVG: 87700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87700 0 0 0 0 0 0 0 0 0 ENERGY: 87700 3712.8939 6205.5569 5262.1952 1212.6401 -43.7660 -1701.4860 0.0000 11364.3771 7149.0869 33161.4979 297.2719 26012.4110 33219.7912 299.2403 PRESSURE: 87800 0 0 0 0 0 0 0 0 0 GPRESSURE: 87800 0 0 0 0 0 0 0 0 0 PRESSAVG: 87800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87800 0 0 0 0 0 0 0 0 0 ENERGY: 87800 3769.9530 6064.8133 5247.3258 1299.5373 -42.5935 -1716.0965 0.0000 11358.3886 7142.6605 33123.9885 297.0046 25981.3280 33183.2691 298.1979 PRESSURE: 87900 0 0 0 0 0 0 0 0 0 GPRESSURE: 87900 0 0 0 0 0 0 0 0 0 PRESSAVG: 87900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87900 0 0 0 0 0 0 0 0 0 ENERGY: 87900 3768.9770 6219.3577 5247.3725 1259.7311 -45.3942 -1725.6711 0.0000 11363.8762 7097.5405 33185.7898 295.1285 26088.2492 33245.5775 297.7832 PRESSURE: 88000 0 0 0 0 0 0 0 0 0 GPRESSURE: 88000 0 0 0 0 0 0 0 0 0 PRESSAVG: 88000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88000 0 0 0 0 0 0 0 0 0 TIMING: 88000 CPU: 1699.98, 0.0190114/step Wall: 1707.76, 0.0190776/step, 2.19392 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 3737.7686 6210.4063 5258.4588 1286.9957 -43.4662 -1760.6962 0.0000 11367.3973 7165.3207 33222.1848 297.9469 26056.8641 33289.4953 299.0915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88100 0 0 0 0 0 0 0 0 0 GPRESSURE: 88100 0 0 0 0 0 0 0 0 0 PRESSAVG: 88100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88100 0 0 0 0 0 0 0 0 0 ENERGY: 88100 3822.0474 6152.7185 5275.7402 1195.7458 -44.3511 -1716.2450 0.0000 11370.2168 7239.6939 33295.5666 301.0395 26055.8728 33360.4662 299.3384 PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 PRESSAVG: 88200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88200 0 0 0 0 0 0 0 0 0 ENERGY: 88200 3678.3770 6227.9568 5283.1652 1241.5214 -44.5781 -1733.8636 0.0000 11369.1416 7137.1751 33158.8954 296.7766 26021.7204 33219.7572 299.3201 LDB: ============= START OF LOAD BALANCING ============== 1713.6 LDB: ============== END OF LOAD BALANCING =============== 1713.61 LDB: =============== DONE WITH MIGRATION ================ 1713.61 PRESSURE: 88300 0 0 0 0 0 0 0 0 0 GPRESSURE: 88300 0 0 0 0 0 0 0 0 0 PRESSAVG: 88300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88300 0 0 0 0 0 0 0 0 0 ENERGY: 88300 3760.5366 6155.1919 5238.3511 1302.5229 -44.3226 -1726.2871 0.0000 11372.3851 7159.2694 33217.6473 297.6953 26058.3779 33280.5804 298.2436 LDB: ============= START OF LOAD BALANCING ============== 1715.53 LDB: ============== END OF LOAD BALANCING =============== 1715.53 LDB: =============== DONE WITH MIGRATION ================ 1715.53 PRESSURE: 88400 0 0 0 0 0 0 0 0 0 GPRESSURE: 88400 0 0 0 0 0 0 0 0 0 PRESSAVG: 88400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88400 0 0 0 0 0 0 0 0 0 ENERGY: 88400 3775.2884 6162.6535 5226.2275 1223.0438 -45.0043 -1756.3441 0.0000 11371.1717 7189.2562 33146.2927 298.9422 25957.0365 33209.7617 298.4711 PRESSURE: 88500 0 0 0 0 0 0 0 0 0 GPRESSURE: 88500 0 0 0 0 0 0 0 0 0 PRESSAVG: 88500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88500 0 0 0 0 0 0 0 0 0 ENERGY: 88500 3689.1658 6180.2871 5249.5710 1243.7192 -45.6028 -1695.8173 0.0000 11359.8772 7122.6845 33103.8848 296.1740 25981.2003 33165.3423 297.7572 PRESSURE: 88600 0 0 0 0 0 0 0 0 0 GPRESSURE: 88600 0 0 0 0 0 0 0 0 0 PRESSAVG: 88600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88600 0 0 0 0 0 0 0 0 0 ENERGY: 88600 3724.2183 6141.9308 5226.3312 1222.7922 -45.7515 -1662.2423 0.0000 11358.8669 7117.7819 33083.9274 295.9702 25966.1455 33141.5082 297.5221 PRESSURE: 88700 0 0 0 0 0 0 0 0 0 GPRESSURE: 88700 0 0 0 0 0 0 0 0 0 PRESSAVG: 88700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88700 0 0 0 0 0 0 0 0 0 ENERGY: 88700 3780.4770 6236.8862 5222.5163 1218.7172 -43.4512 -1780.7545 0.0000 11364.7789 7177.7213 33176.8911 298.4625 25999.1698 33244.0254 297.9747 PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 PRESSAVG: 88800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88800 0 0 0 0 0 0 0 0 0 ENERGY: 88800 3629.8671 6153.8898 5228.2284 1251.2946 -43.4314 -1637.8832 0.0000 11363.0258 7199.8584 33144.8495 299.3830 25944.9911 33206.2779 298.4218 PRESSURE: 88900 0 0 0 0 0 0 0 0 0 GPRESSURE: 88900 0 0 0 0 0 0 0 0 0 PRESSAVG: 88900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88900 0 0 0 0 0 0 0 0 0 ENERGY: 88900 3707.2529 6169.3696 5209.0893 1230.4798 -45.4029 -1651.1798 0.0000 11366.6757 7194.9349 33181.2196 299.1783 25986.2846 33239.6834 297.4826 PRESSURE: 89000 0 0 0 0 0 0 0 0 0 GPRESSURE: 89000 0 0 0 0 0 0 0 0 0 PRESSAVG: 89000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89000 0 0 0 0 0 0 0 0 0 TIMING: 89000 CPU: 1718.99, 0.019013/step Wall: 1726.86, 0.019105/step, 2.19177 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 3733.3104 6149.6026 5211.4053 1242.0575 -44.4908 -1640.8848 0.0000 11361.7657 7108.6406 33121.4064 295.5900 26012.7658 33185.0188 297.5847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89100 0 0 0 0 0 0 0 0 0 GPRESSURE: 89100 0 0 0 0 0 0 0 0 0 PRESSAVG: 89100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89100 0 0 0 0 0 0 0 0 0 ENERGY: 89100 3732.3068 6254.7742 5241.3715 1198.6726 -45.1127 -1644.0652 0.0000 11363.9003 7071.1326 33172.9801 294.0304 26101.8475 33231.3760 297.4008 PRESSURE: 89200 0 0 0 0 0 0 0 0 0 GPRESSURE: 89200 0 0 0 0 0 0 0 0 0 PRESSAVG: 89200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89200 0 0 0 0 0 0 0 0 0 ENERGY: 89200 3741.5839 6210.0670 5223.5413 1249.1692 -47.2250 -1724.5439 0.0000 11377.3221 7221.3715 33251.2862 300.2776 26029.9146 33307.1226 299.8012 PRESSURE: 89300 0 0 0 0 0 0 0 0 0 GPRESSURE: 89300 0 0 0 0 0 0 0 0 0 PRESSAVG: 89300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89300 0 0 0 0 0 0 0 0 0 ENERGY: 89300 3701.6565 6212.1760 5221.5526 1191.2670 -47.5771 -1675.7282 0.0000 11382.0930 7217.4807 33202.9205 300.1158 25985.4399 33267.7974 300.3996 PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 PRESSAVG: 89400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89400 0 0 0 0 0 0 0 0 0 ENERGY: 89400 3613.9393 6229.1803 5223.9298 1206.2886 -45.7434 -1626.2056 0.0000 11379.3801 7235.9359 33216.7050 300.8832 25980.7691 33277.4608 299.7292 PRESSURE: 89500 0 0 0 0 0 0 0 0 0 GPRESSURE: 89500 0 0 0 0 0 0 0 0 0 PRESSAVG: 89500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89500 0 0 0 0 0 0 0 0 0 ENERGY: 89500 3712.8047 6244.6836 5287.7491 1195.4943 -45.0128 -1656.9260 0.0000 11372.0182 7118.2776 33229.0886 295.9908 26110.8111 33287.8365 298.9264 PRESSURE: 89600 0 0 0 0 0 0 0 0 0 GPRESSURE: 89600 0 0 0 0 0 0 0 0 0 PRESSAVG: 89600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89600 0 0 0 0 0 0 0 0 0 ENERGY: 89600 3761.4505 6136.4941 5252.2025 1229.5144 -44.4850 -1700.6064 0.0000 11375.4624 7185.3363 33195.3687 298.7792 26010.0324 33258.0336 298.2674 PRESSURE: 89700 0 0 0 0 0 0 0 0 0 GPRESSURE: 89700 0 0 0 0 0 0 0 0 0 PRESSAVG: 89700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89700 0 0 0 0 0 0 0 0 0 ENERGY: 89700 3829.8062 6128.0465 5239.8284 1222.5128 -46.3255 -1731.1321 0.0000 11375.1954 7200.4422 33218.3739 299.4073 26017.9317 33273.0820 298.0017 PRESSURE: 89800 0 0 0 0 0 0 0 0 0 GPRESSURE: 89800 0 0 0 0 0 0 0 0 0 PRESSAVG: 89800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89800 0 0 0 0 0 0 0 0 0 ENERGY: 89800 3686.5222 6235.0090 5247.0982 1261.0851 -46.6705 -1744.9385 0.0000 11373.2498 7219.3696 33230.7249 300.1943 26011.3553 33296.5405 299.5189 PRESSURE: 89900 0 0 0 0 0 0 0 0 0 GPRESSURE: 89900 0 0 0 0 0 0 0 0 0 PRESSAVG: 89900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89900 0 0 0 0 0 0 0 0 0 ENERGY: 89900 3641.0651 6223.8835 5238.5480 1229.4570 -45.1051 -1681.9245 0.0000 11373.9486 7313.0591 33292.9318 304.0901 25979.8727 33351.8578 300.4890 PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 PRESSAVG: 90000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90000 0 0 0 0 0 0 0 0 0 TIMING: 90000 CPU: 1737.95, 0.0189578/step Wall: 1745.89, 0.0190328/step, 2.1782 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 3712.2059 6125.2049 5234.8946 1280.9430 -45.5636 -1633.9490 0.0000 11366.1643 7178.7460 33218.6461 298.5052 26039.9001 33276.0406 299.5387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90100 0 0 0 0 0 0 0 0 0 GPRESSURE: 90100 0 0 0 0 0 0 0 0 0 PRESSAVG: 90100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90100 0 0 0 0 0 0 0 0 0 ENERGY: 90100 3796.5203 6235.7068 5260.3056 1225.2091 -45.5260 -1762.2575 0.0000 11374.0181 7023.6318 33107.6082 292.0552 26083.9764 33169.2803 297.3421 PRESSURE: 90200 0 0 0 0 0 0 0 0 0 GPRESSURE: 90200 0 0 0 0 0 0 0 0 0 PRESSAVG: 90200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90200 0 0 0 0 0 0 0 0 0 ENERGY: 90200 3761.8465 6069.5733 5233.7504 1224.2209 -45.5309 -1718.8491 0.0000 11367.4134 7197.9452 33090.3697 299.3035 25892.4246 33153.9779 296.9048 PRESSURE: 90300 0 0 0 0 0 0 0 0 0 GPRESSURE: 90300 0 0 0 0 0 0 0 0 0 PRESSAVG: 90300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90300 0 0 0 0 0 0 0 0 0 ENERGY: 90300 3772.1227 6164.5701 5224.8412 1232.7629 -45.8767 -1726.3518 0.0000 11364.3271 7088.7974 33075.1932 294.7649 25986.3957 33142.8094 296.0061 PRESSURE: 90400 0 0 0 0 0 0 0 0 0 GPRESSURE: 90400 0 0 0 0 0 0 0 0 0 PRESSAVG: 90400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90400 0 0 0 0 0 0 0 0 0 ENERGY: 90400 3732.8873 6179.0718 5202.7005 1229.6797 -46.4935 -1689.8345 0.0000 11371.2249 7232.0554 33211.2916 300.7219 25979.2362 33277.9099 297.9175 PRESSURE: 90500 0 0 0 0 0 0 0 0 0 GPRESSURE: 90500 0 0 0 0 0 0 0 0 0 PRESSAVG: 90500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90500 0 0 0 0 0 0 0 0 0 ENERGY: 90500 3750.7147 6209.5935 5235.5606 1201.6038 -46.9859 -1718.0200 0.0000 11377.3364 7145.9324 33155.7357 297.1407 26009.8033 33220.4012 298.3566 PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 PRESSAVG: 90600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90600 0 0 0 0 0 0 0 0 0 ENERGY: 90600 3712.4331 6162.8739 5243.6838 1183.1950 -45.8279 -1722.6282 0.0000 11380.7766 7280.3314 33194.8376 302.7293 25914.5062 33256.0177 298.3437 PRESSURE: 90700 0 0 0 0 0 0 0 0 0 GPRESSURE: 90700 0 0 0 0 0 0 0 0 0 PRESSAVG: 90700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90700 0 0 0 0 0 0 0 0 0 ENERGY: 90700 3720.9909 6050.1497 5245.3939 1259.6441 -44.5057 -1716.9320 0.0000 11389.3709 7248.9074 33153.0192 301.4226 25904.1118 33225.8365 298.3173 PRESSURE: 90800 0 0 0 0 0 0 0 0 0 GPRESSURE: 90800 0 0 0 0 0 0 0 0 0 PRESSAVG: 90800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90800 0 0 0 0 0 0 0 0 0 ENERGY: 90800 3820.3424 6190.2112 5228.4364 1224.7535 -47.7590 -1765.1406 0.0000 11390.0886 7150.1777 33191.1101 297.3172 26040.9325 33250.4963 297.9893 PRESSURE: 90900 0 0 0 0 0 0 0 0 0 GPRESSURE: 90900 0 0 0 0 0 0 0 0 0 PRESSAVG: 90900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90900 0 0 0 0 0 0 0 0 0 ENERGY: 90900 3780.2208 6127.8240 5251.5626 1219.3819 -46.9192 -1630.1586 0.0000 11378.4225 7233.0783 33313.4122 300.7644 26080.3339 33376.9925 298.7698 PRESSURE: 91000 0 0 0 0 0 0 0 0 0 GPRESSURE: 91000 0 0 0 0 0 0 0 0 0 PRESSAVG: 91000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91000 0 0 0 0 0 0 0 0 0 TIMING: 91000 CPU: 1756.89, 0.0189406/step Wall: 1764.89, 0.0189972/step, 2.16885 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 3796.7197 6186.4841 5268.3105 1210.3745 -45.2827 -1748.3219 0.0000 11382.4079 7181.7803 33232.4723 298.6313 26050.6920 33292.6789 301.9088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91100 0 0 0 0 0 0 0 0 0 GPRESSURE: 91100 0 0 0 0 0 0 0 0 0 PRESSAVG: 91100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91100 0 0 0 0 0 0 0 0 0 ENERGY: 91100 3831.2038 6134.8870 5276.6687 1189.8921 -46.2138 -1794.7659 0.0000 11387.9063 7224.1219 33203.6999 300.3920 25979.5781 33270.1402 298.1777 PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 PRESSAVG: 91200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91200 0 0 0 0 0 0 0 0 0 ENERGY: 91200 3765.6137 6205.5269 5248.3300 1213.6165 -46.6985 -1777.8728 0.0000 11385.3831 7228.1414 33222.0402 300.5591 25993.8988 33292.5509 299.0197 PRESSURE: 91300 0 0 0 0 0 0 0 0 0 GPRESSURE: 91300 0 0 0 0 0 0 0 0 0 PRESSAVG: 91300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91300 0 0 0 0 0 0 0 0 0 ENERGY: 91300 3810.9416 6221.6332 5192.5051 1218.3161 -47.8199 -1683.7979 0.0000 11392.4949 7150.0283 33254.3014 297.3110 26104.2731 33310.7153 298.4343 PRESSURE: 91400 0 0 0 0 0 0 0 0 0 GPRESSURE: 91400 0 0 0 0 0 0 0 0 0 PRESSAVG: 91400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91400 0 0 0 0 0 0 0 0 0 ENERGY: 91400 3825.8897 6178.5940 5252.5821 1207.2682 -46.1539 -1730.7919 0.0000 11388.0690 7235.5488 33311.0060 300.8671 26075.4573 33372.6075 300.1937 PRESSURE: 91500 0 0 0 0 0 0 0 0 0 GPRESSURE: 91500 0 0 0 0 0 0 0 0 0 PRESSAVG: 91500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91500 0 0 0 0 0 0 0 0 0 ENERGY: 91500 3821.2346 6158.3791 5206.6461 1268.8789 -46.1690 -1753.9064 0.0000 11380.9289 7200.1816 33236.1738 299.3965 26035.9922 33295.6414 301.4422 PRESSURE: 91600 0 0 0 0 0 0 0 0 0 GPRESSURE: 91600 0 0 0 0 0 0 0 0 0 PRESSAVG: 91600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91600 0 0 0 0 0 0 0 0 0 ENERGY: 91600 3895.4218 6100.0438 5258.0661 1259.0997 -47.5095 -1757.4830 0.0000 11385.2157 7202.6985 33295.5531 299.5011 26092.8546 33354.5414 299.8161 PRESSURE: 91700 0 0 0 0 0 0 0 0 0 GPRESSURE: 91700 0 0 0 0 0 0 0 0 0 PRESSAVG: 91700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91700 0 0 0 0 0 0 0 0 0 ENERGY: 91700 3839.1500 6298.8967 5230.1720 1209.9895 -44.9529 -1736.1934 0.0000 11392.7235 7150.5583 33340.3438 297.3331 26189.7855 33399.1935 301.3976 PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 PRESSAVG: 91800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91800 0 0 0 0 0 0 0 0 0 ENERGY: 91800 3755.3014 6127.2140 5241.6962 1267.9783 -47.1947 -1681.6389 0.0000 11382.9045 7317.3992 33363.6599 304.2706 26046.2608 33430.0463 301.3423 PRESSURE: 91900 0 0 0 0 0 0 0 0 0 GPRESSURE: 91900 0 0 0 0 0 0 0 0 0 PRESSAVG: 91900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91900 0 0 0 0 0 0 0 0 0 ENERGY: 91900 3778.9422 6207.0115 5275.4887 1226.1426 -46.5982 -1713.5192 0.0000 11373.5562 7209.3615 33310.3853 299.7782 26101.0238 33367.2217 302.4563 PRESSURE: 92000 0 0 0 0 0 0 0 0 0 GPRESSURE: 92000 0 0 0 0 0 0 0 0 0 PRESSAVG: 92000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92000 0 0 0 0 0 0 0 0 0 TIMING: 92000 CPU: 1775.83, 0.0189462/step Wall: 1783.9, 0.019007/step, 2.16469 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 3840.3427 6105.3585 5268.2292 1256.2528 -47.8934 -1729.0399 0.0000 11367.5369 7232.3971 33293.1838 300.7361 26060.7867 33352.4368 301.6717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92100 0 0 0 0 0 0 0 0 0 GPRESSURE: 92100 0 0 0 0 0 0 0 0 0 PRESSAVG: 92100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92100 0 0 0 0 0 0 0 0 0 ENERGY: 92100 3777.5226 6212.5380 5240.1195 1253.1585 -48.2473 -1720.3748 0.0000 11364.7071 7305.0505 33384.4742 303.7571 26079.4236 33456.0887 303.1221 PRESSURE: 92200 0 0 0 0 0 0 0 0 0 GPRESSURE: 92200 0 0 0 0 0 0 0 0 0 PRESSAVG: 92200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92200 0 0 0 0 0 0 0 0 0 ENERGY: 92200 3859.2336 6285.4993 5227.0426 1224.1466 -47.9884 -1740.9958 0.0000 11361.9799 7342.3805 33511.2981 305.3094 26168.9176 33580.8788 304.2255 LDB: ============= START OF LOAD BALANCING ============== 1789.75 LDB: ============== END OF LOAD BALANCING =============== 1789.75 LDB: =============== DONE WITH MIGRATION ================ 1789.75 PRESSURE: 92300 0 0 0 0 0 0 0 0 0 GPRESSURE: 92300 0 0 0 0 0 0 0 0 0 PRESSAVG: 92300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92300 0 0 0 0 0 0 0 0 0 ENERGY: 92300 3842.6104 6217.3800 5241.2526 1231.8398 -48.3005 -1729.7689 0.0000 11368.1286 7395.4455 33518.5875 307.5159 26123.1420 33588.3128 306.6041 LDB: ============= START OF LOAD BALANCING ============== 1791.67 LDB: ============== END OF LOAD BALANCING =============== 1791.67 LDB: =============== DONE WITH MIGRATION ================ 1791.67 PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 PRESSAVG: 92400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92400 0 0 0 0 0 0 0 0 0 ENERGY: 92400 3837.6577 6283.0367 5226.7186 1226.3783 -46.5336 -1734.6513 0.0000 11359.2945 7331.4465 33483.3473 304.8547 26151.9008 33547.6228 305.4639 PRESSURE: 92500 0 0 0 0 0 0 0 0 0 GPRESSURE: 92500 0 0 0 0 0 0 0 0 0 PRESSAVG: 92500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92500 0 0 0 0 0 0 0 0 0 ENERGY: 92500 3854.5079 6226.9479 5244.8934 1245.8041 -46.1942 -1713.4220 0.0000 11353.9787 7273.9207 33440.4365 302.4627 26166.5158 33504.8929 305.3299 PRESSURE: 92600 0 0 0 0 0 0 0 0 0 GPRESSURE: 92600 0 0 0 0 0 0 0 0 0 PRESSAVG: 92600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92600 0 0 0 0 0 0 0 0 0 ENERGY: 92600 3813.9981 6195.9723 5271.6676 1230.7734 -47.5878 -1731.0194 0.0000 11351.9787 7309.2087 33394.9916 303.9300 26085.7829 33459.5236 304.2663 PRESSURE: 92700 0 0 0 0 0 0 0 0 0 GPRESSURE: 92700 0 0 0 0 0 0 0 0 0 PRESSAVG: 92700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92700 0 0 0 0 0 0 0 0 0 ENERGY: 92700 3825.5465 6194.9156 5255.6481 1244.1002 -47.1348 -1710.1094 0.0000 11354.8164 7301.9293 33419.7119 303.6273 26117.7826 33481.8780 304.8418 PRESSURE: 92800 0 0 0 0 0 0 0 0 0 GPRESSURE: 92800 0 0 0 0 0 0 0 0 0 PRESSAVG: 92800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92800 0 0 0 0 0 0 0 0 0 ENERGY: 92800 3768.5431 6181.2304 5270.4040 1280.7624 -47.9514 -1690.9864 0.0000 11357.1248 7223.8011 33342.9279 300.3786 26119.1269 33405.7404 303.4822 PRESSURE: 92900 0 0 0 0 0 0 0 0 0 GPRESSURE: 92900 0 0 0 0 0 0 0 0 0 PRESSAVG: 92900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92900 0 0 0 0 0 0 0 0 0 ENERGY: 92900 3750.0416 6295.1134 5175.6102 1244.2474 -48.2164 -1759.2071 0.0000 11369.5884 7294.7563 33321.9338 303.3291 26027.1774 33389.1569 302.3323 PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 PRESSAVG: 93000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93000 0 0 0 0 0 0 0 0 0 TIMING: 93000 CPU: 1794.84, 0.0190081/step Wall: 1803.03, 0.0191337/step, 2.1738 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 3707.5558 6202.5129 5277.6316 1246.0129 -47.0721 -1647.3551 0.0000 11365.4842 7238.7826 33343.5528 301.0016 26104.7702 33401.4537 301.8629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93100 0 0 0 0 0 0 0 0 0 GPRESSURE: 93100 0 0 0 0 0 0 0 0 0 PRESSAVG: 93100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93100 0 0 0 0 0 0 0 0 0 ENERGY: 93100 3743.5070 6230.5483 5269.8037 1239.3820 -48.5459 -1723.6424 0.0000 11365.4219 7215.4750 33291.9497 300.0324 26076.4747 33355.5907 302.0394 PRESSURE: 93200 0 0 0 0 0 0 0 0 0 GPRESSURE: 93200 0 0 0 0 0 0 0 0 0 PRESSAVG: 93200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93200 0 0 0 0 0 0 0 0 0 ENERGY: 93200 3743.3496 6137.4547 5246.8208 1243.5098 -46.2307 -1709.9083 0.0000 11374.7321 7261.4126 33251.1408 301.9426 25989.7281 33315.9814 301.6858 PRESSURE: 93300 0 0 0 0 0 0 0 0 0 GPRESSURE: 93300 0 0 0 0 0 0 0 0 0 PRESSAVG: 93300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93300 0 0 0 0 0 0 0 0 0 ENERGY: 93300 3778.4636 6172.5233 5248.7016 1207.7723 -46.4471 -1723.4661 0.0000 11377.8100 7158.6367 33173.9944 297.6690 26015.3577 33233.2987 298.7487 PRESSURE: 93400 0 0 0 0 0 0 0 0 0 GPRESSURE: 93400 0 0 0 0 0 0 0 0 0 PRESSAVG: 93400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93400 0 0 0 0 0 0 0 0 0 ENERGY: 93400 3706.7246 6213.6727 5216.0136 1223.2166 -47.5646 -1752.3767 0.0000 11370.4583 7218.9719 33149.1164 300.1778 25930.1445 33210.7760 299.5720 PRESSURE: 93500 0 0 0 0 0 0 0 0 0 GPRESSURE: 93500 0 0 0 0 0 0 0 0 0 PRESSAVG: 93500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93500 0 0 0 0 0 0 0 0 0 ENERGY: 93500 3811.0457 6214.2764 5225.3501 1206.9906 -45.7702 -1656.5650 0.0000 11366.0442 7186.7060 33308.0778 298.8361 26121.3719 33366.2587 300.0788 PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 PRESSAVG: 93600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93600 0 0 0 0 0 0 0 0 0 ENERGY: 93600 3744.4389 6247.3525 5227.5247 1204.6930 -45.1718 -1694.0002 0.0000 11370.9323 7221.2164 33276.9857 300.2711 26055.7693 33338.8678 300.5585 PRESSURE: 93700 0 0 0 0 0 0 0 0 0 GPRESSURE: 93700 0 0 0 0 0 0 0 0 0 PRESSAVG: 93700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93700 0 0 0 0 0 0 0 0 0 ENERGY: 93700 3723.1496 6116.7358 5226.7793 1271.3445 -45.7776 -1662.5490 0.0000 11373.9097 7250.5381 33254.1304 301.4904 26003.5923 33318.0116 301.0652 PRESSURE: 93800 0 0 0 0 0 0 0 0 0 GPRESSURE: 93800 0 0 0 0 0 0 0 0 0 PRESSAVG: 93800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93800 0 0 0 0 0 0 0 0 0 ENERGY: 93800 3820.2662 6186.4238 5200.3322 1209.0316 -46.4975 -1726.6362 0.0000 11381.2204 7289.5477 33313.6882 303.1125 26024.1405 33371.8259 300.3553 PRESSURE: 93900 0 0 0 0 0 0 0 0 0 GPRESSURE: 93900 0 0 0 0 0 0 0 0 0 PRESSAVG: 93900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93900 0 0 0 0 0 0 0 0 0 ENERGY: 93900 3803.9050 6164.3056 5253.1621 1248.1560 -48.0166 -1647.9314 0.0000 11369.8081 7128.8904 33272.2792 296.4321 26143.3887 33338.2470 300.9296 PRESSURE: 94000 0 0 0 0 0 0 0 0 0 GPRESSURE: 94000 0 0 0 0 0 0 0 0 0 PRESSAVG: 94000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94000 0 0 0 0 0 0 0 0 0 TIMING: 94000 CPU: 1813.82, 0.0189789/step Wall: 1822.13, 0.0190999/step, 2.16466 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 3773.4988 6189.3170 5268.8627 1225.2334 -48.4704 -1709.5439 0.0000 11369.5701 7261.5015 33329.9692 301.9463 26068.4677 33389.7662 301.3219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94100 0 0 0 0 0 0 0 0 0 GPRESSURE: 94100 0 0 0 0 0 0 0 0 0 PRESSAVG: 94100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94100 0 0 0 0 0 0 0 0 0 ENERGY: 94100 3791.3539 6223.9859 5235.9974 1206.5188 -45.2995 -1690.2021 0.0000 11372.8030 7236.5531 33331.7105 300.9089 26095.1573 33394.7901 301.2036 PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 PRESSAVG: 94200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94200 0 0 0 0 0 0 0 0 0 ENERGY: 94200 3757.1557 6136.3890 5246.8613 1181.2052 -44.8215 -1638.8727 0.0000 11376.0669 7281.5697 33295.5537 302.7807 26013.9840 33358.1870 301.5814 PRESSURE: 94300 0 0 0 0 0 0 0 0 0 GPRESSURE: 94300 0 0 0 0 0 0 0 0 0 PRESSAVG: 94300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94300 0 0 0 0 0 0 0 0 0 ENERGY: 94300 3770.9991 6207.3589 5212.1709 1221.0134 -43.8826 -1664.1961 0.0000 11389.8693 7153.3124 33246.6452 297.4476 26093.3328 33303.8288 300.6675 PRESSURE: 94400 0 0 0 0 0 0 0 0 0 GPRESSURE: 94400 0 0 0 0 0 0 0 0 0 PRESSAVG: 94400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94400 0 0 0 0 0 0 0 0 0 ENERGY: 94400 3794.9566 6121.2282 5202.1910 1221.7461 -44.0339 -1734.8961 0.0000 11396.6784 7168.2202 33126.0904 298.0675 25957.8702 33194.9479 299.0464 PRESSURE: 94500 0 0 0 0 0 0 0 0 0 GPRESSURE: 94500 0 0 0 0 0 0 0 0 0 PRESSAVG: 94500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94500 0 0 0 0 0 0 0 0 0 ENERGY: 94500 3743.6833 6222.6058 5256.5521 1190.9654 -43.0762 -1704.2687 0.0000 11389.7996 7161.5402 33217.8015 297.7897 26056.2612 33278.9044 299.2342 PRESSURE: 94600 0 0 0 0 0 0 0 0 0 GPRESSURE: 94600 0 0 0 0 0 0 0 0 0 PRESSAVG: 94600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94600 0 0 0 0 0 0 0 0 0 ENERGY: 94600 3800.3929 6117.1272 5244.0301 1230.1463 -43.5170 -1730.5917 0.0000 11383.0983 7178.0382 33178.7242 298.4757 26000.6860 33247.9967 299.2007 PRESSURE: 94700 0 0 0 0 0 0 0 0 0 GPRESSURE: 94700 0 0 0 0 0 0 0 0 0 PRESSAVG: 94700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94700 0 0 0 0 0 0 0 0 0 ENERGY: 94700 3761.2435 6126.5490 5221.4813 1223.4717 -44.0634 -1704.6908 0.0000 11375.7568 7245.0356 33204.7838 301.2616 25959.7482 33264.5276 299.6086 PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 PRESSAVG: 94800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94800 0 0 0 0 0 0 0 0 0 ENERGY: 94800 3719.4367 6176.7132 5200.6388 1261.6573 -44.2596 -1682.5714 0.0000 11370.8095 7143.5119 33145.9363 297.0401 26002.4244 33201.7883 298.4961 PRESSURE: 94900 0 0 0 0 0 0 0 0 0 GPRESSURE: 94900 0 0 0 0 0 0 0 0 0 PRESSAVG: 94900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94900 0 0 0 0 0 0 0 0 0 ENERGY: 94900 3746.6691 6148.8295 5224.0985 1233.8834 -44.4128 -1688.0142 0.0000 11372.4606 7191.6468 33185.1610 299.0416 25993.5142 33246.4510 298.7482 PRESSURE: 95000 0 0 0 0 0 0 0 0 0 GPRESSURE: 95000 0 0 0 0 0 0 0 0 0 PRESSAVG: 95000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95000 0 0 0 0 0 0 0 0 0 TIMING: 95000 CPU: 1832.81, 0.0189848/step Wall: 1841.18, 0.0190521/step, 2.15395 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 3696.0098 6126.9116 5235.9336 1276.5862 -45.1365 -1700.7109 0.0000 11382.7745 7207.0183 33179.3866 299.6808 25972.3682 33247.9983 297.5497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95100 0 0 0 0 0 0 0 0 0 GPRESSURE: 95100 0 0 0 0 0 0 0 0 0 PRESSAVG: 95100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95100 0 0 0 0 0 0 0 0 0 ENERGY: 95100 3691.0163 6191.5025 5229.8787 1209.4330 -45.2939 -1724.6658 0.0000 11389.0412 7247.0940 33188.0060 301.3472 25940.9120 33248.9698 298.2242 PRESSURE: 95200 0 0 0 0 0 0 0 0 0 GPRESSURE: 95200 0 0 0 0 0 0 0 0 0 PRESSAVG: 95200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95200 0 0 0 0 0 0 0 0 0 ENERGY: 95200 3746.1789 6129.8778 5216.1332 1207.8842 -44.5402 -1652.6815 0.0000 11383.1396 7206.4684 33192.4604 299.6579 25985.9920 33245.9737 298.6087 PRESSURE: 95300 0 0 0 0 0 0 0 0 0 GPRESSURE: 95300 0 0 0 0 0 0 0 0 0 PRESSAVG: 95300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95300 0 0 0 0 0 0 0 0 0 ENERGY: 95300 3735.7234 6171.8369 5217.7250 1218.8757 -44.1598 -1702.5701 0.0000 11376.4901 7204.0153 33177.9364 299.5559 25973.9212 33239.1895 298.1619 PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 PRESSAVG: 95400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95400 0 0 0 0 0 0 0 0 0 ENERGY: 95400 3719.1321 6176.0573 5247.3781 1190.5881 -43.5079 -1636.1204 0.0000 11366.6212 7180.3038 33200.4524 298.5699 26020.1486 33260.0899 298.8381 PRESSURE: 95500 0 0 0 0 0 0 0 0 0 GPRESSURE: 95500 0 0 0 0 0 0 0 0 0 PRESSAVG: 95500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95500 0 0 0 0 0 0 0 0 0 ENERGY: 95500 3765.6372 6181.2194 5325.4823 1226.8850 -44.9002 -1701.6957 0.0000 11360.3549 7241.2131 33354.1960 301.1026 26112.9829 33413.0536 302.7133 PRESSURE: 95600 0 0 0 0 0 0 0 0 0 GPRESSURE: 95600 0 0 0 0 0 0 0 0 0 PRESSAVG: 95600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95600 0 0 0 0 0 0 0 0 0 ENERGY: 95600 3737.0069 6216.7772 5272.5422 1235.3497 -45.2552 -1698.9952 0.0000 11365.9826 7204.8945 33288.3029 299.5925 26083.4084 33348.3344 302.2967 PRESSURE: 95700 0 0 0 0 0 0 0 0 0 GPRESSURE: 95700 0 0 0 0 0 0 0 0 0 PRESSAVG: 95700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95700 0 0 0 0 0 0 0 0 0 ENERGY: 95700 3806.2579 6184.7265 5305.7099 1255.4887 -43.4341 -1759.2776 0.0000 11366.7952 7213.8943 33330.1608 299.9667 26116.2665 33391.4491 301.2800 PRESSURE: 95800 0 0 0 0 0 0 0 0 0 GPRESSURE: 95800 0 0 0 0 0 0 0 0 0 PRESSAVG: 95800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95800 0 0 0 0 0 0 0 0 0 ENERGY: 95800 3736.5603 6153.2926 5338.9026 1240.6495 -44.0595 -1719.1038 0.0000 11372.8743 7246.9781 33326.0941 301.3424 26079.1160 33389.6157 301.7025 PRESSURE: 95900 0 0 0 0 0 0 0 0 0 GPRESSURE: 95900 0 0 0 0 0 0 0 0 0 PRESSAVG: 95900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95900 0 0 0 0 0 0 0 0 0 ENERGY: 95900 3761.5831 6157.0850 5287.3301 1235.5043 -45.6199 -1655.8488 0.0000 11367.0724 7183.9957 33291.1018 298.7234 26107.1062 33349.9949 301.9574 PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 PRESSAVG: 96000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96000 0 0 0 0 0 0 0 0 0 TIMING: 96000 CPU: 1851.79, 0.0189852/step Wall: 1860.23, 0.019049/step, 2.1483 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 3746.2213 6200.9609 5279.1133 1213.4781 -45.9480 -1751.4805 0.0000 11370.0593 7292.7880 33305.1922 303.2472 26012.4042 33367.4159 300.7874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96100 0 0 0 0 0 0 0 0 0 GPRESSURE: 96100 0 0 0 0 0 0 0 0 0 PRESSAVG: 96100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96100 0 0 0 0 0 0 0 0 0 ENERGY: 96100 3756.5195 6205.9480 5234.7533 1228.1907 -43.5401 -1661.2574 0.0000 11371.9833 7221.5311 33314.1283 300.2842 26092.5972 33381.4120 301.4369 PRESSURE: 96200 0 0 0 0 0 0 0 0 0 GPRESSURE: 96200 0 0 0 0 0 0 0 0 0 PRESSAVG: 96200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96200 0 0 0 0 0 0 0 0 0 ENERGY: 96200 3788.9553 6124.7318 5247.3112 1239.3007 -44.5385 -1700.5746 0.0000 11358.9236 7159.3729 33173.4824 297.6996 26014.1095 33231.3241 299.8367 LDB: ============= START OF LOAD BALANCING ============== 1866.11 LDB: ============== END OF LOAD BALANCING =============== 1866.12 LDB: =============== DONE WITH MIGRATION ================ 1866.12 PRESSURE: 96300 0 0 0 0 0 0 0 0 0 GPRESSURE: 96300 0 0 0 0 0 0 0 0 0 PRESSAVG: 96300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96300 0 0 0 0 0 0 0 0 0 ENERGY: 96300 3720.9584 6205.1629 5248.8664 1234.0852 -44.3485 -1749.6050 0.0000 11358.4594 7215.5850 33189.1637 300.0370 25973.5787 33250.5549 299.6455 LDB: ============= START OF LOAD BALANCING ============== 1868.05 LDB: ============== END OF LOAD BALANCING =============== 1868.05 LDB: =============== DONE WITH MIGRATION ================ 1868.05 PRESSURE: 96400 0 0 0 0 0 0 0 0 0 GPRESSURE: 96400 0 0 0 0 0 0 0 0 0 PRESSAVG: 96400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96400 0 0 0 0 0 0 0 0 0 ENERGY: 96400 3750.4094 6127.1545 5212.9312 1204.6982 -43.3638 -1693.5558 0.0000 11360.7211 7268.5186 33187.5133 302.2381 25918.9947 33251.5082 301.5864 PRESSURE: 96500 0 0 0 0 0 0 0 0 0 GPRESSURE: 96500 0 0 0 0 0 0 0 0 0 PRESSAVG: 96500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96500 0 0 0 0 0 0 0 0 0 ENERGY: 96500 3775.0384 6148.8737 5234.9861 1231.8718 -45.2422 -1725.9188 0.0000 11366.6159 7229.4694 33215.6942 300.6143 25986.2248 33275.8870 298.8311 PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 PRESSAVG: 96600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96600 0 0 0 0 0 0 0 0 0 ENERGY: 96600 3752.5799 6226.7348 5224.7977 1215.0764 -45.6452 -1735.1812 0.0000 11371.3385 7208.3513 33218.0523 299.7362 26009.7010 33281.9818 300.4261 PRESSURE: 96700 0 0 0 0 0 0 0 0 0 GPRESSURE: 96700 0 0 0 0 0 0 0 0 0 PRESSAVG: 96700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96700 0 0 0 0 0 0 0 0 0 ENERGY: 96700 3793.0535 6185.5834 5270.6279 1252.7242 -43.3142 -1767.8465 0.0000 11372.7812 7191.1835 33254.7930 299.0223 26063.6095 33314.9701 300.3613 PRESSURE: 96800 0 0 0 0 0 0 0 0 0 GPRESSURE: 96800 0 0 0 0 0 0 0 0 0 PRESSAVG: 96800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96800 0 0 0 0 0 0 0 0 0 ENERGY: 96800 3748.5672 6146.5067 5296.1814 1245.5310 -42.9055 -1699.6610 0.0000 11360.8512 7235.8923 33290.9634 300.8814 26055.0711 33349.1942 300.6715 PRESSURE: 96900 0 0 0 0 0 0 0 0 0 GPRESSURE: 96900 0 0 0 0 0 0 0 0 0 PRESSAVG: 96900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96900 0 0 0 0 0 0 0 0 0 ENERGY: 96900 3742.3713 6233.0829 5251.7308 1213.1139 -44.6678 -1731.9056 0.0000 11369.0907 7192.8362 33225.6525 299.0910 26032.8163 33291.3884 301.3839 PRESSURE: 97000 0 0 0 0 0 0 0 0 0 GPRESSURE: 97000 0 0 0 0 0 0 0 0 0 PRESSAVG: 97000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97000 0 0 0 0 0 0 0 0 0 TIMING: 97000 CPU: 1870.83, 0.0190345/step Wall: 1879.4, 0.0191697/step, 2.15659 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 3774.0079 6288.0365 5191.1027 1239.9038 -44.5603 -1721.9788 0.0000 11369.3560 7233.2888 33329.1566 300.7731 26095.8678 33393.7636 300.7021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97100 0 0 0 0 0 0 0 0 0 GPRESSURE: 97100 0 0 0 0 0 0 0 0 0 PRESSAVG: 97100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97100 0 0 0 0 0 0 0 0 0 ENERGY: 97100 3859.1600 6147.7073 5218.1441 1257.2884 -44.7304 -1700.4584 0.0000 11376.0518 7136.9924 33250.1552 296.7690 26113.1628 33313.0230 300.4839 PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 PRESSAVG: 97200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97200 0 0 0 0 0 0 0 0 0 ENERGY: 97200 3732.6367 6272.2129 5194.4461 1193.0913 -44.2080 -1686.2719 0.0000 11375.5062 7233.5778 33270.9912 300.7852 26037.4134 33334.1760 300.6807 PRESSURE: 97300 0 0 0 0 0 0 0 0 0 GPRESSURE: 97300 0 0 0 0 0 0 0 0 0 PRESSAVG: 97300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97300 0 0 0 0 0 0 0 0 0 ENERGY: 97300 3710.3744 6074.4341 5242.6051 1271.1445 -45.7578 -1639.8018 0.0000 11379.2594 7227.4143 33219.6721 300.5289 25992.2578 33286.0194 300.3304 PRESSURE: 97400 0 0 0 0 0 0 0 0 0 GPRESSURE: 97400 0 0 0 0 0 0 0 0 0 PRESSAVG: 97400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97400 0 0 0 0 0 0 0 0 0 ENERGY: 97400 3766.2365 6133.7922 5238.8792 1205.5846 -45.9089 -1675.4927 0.0000 11375.8655 7261.2390 33260.1953 301.9354 25998.9563 33321.6444 299.5735 PRESSURE: 97500 0 0 0 0 0 0 0 0 0 GPRESSURE: 97500 0 0 0 0 0 0 0 0 0 PRESSAVG: 97500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97500 0 0 0 0 0 0 0 0 0 ENERGY: 97500 3781.9365 6151.8365 5244.5550 1216.9137 -47.4424 -1684.9980 0.0000 11369.4901 7138.2826 33170.5741 296.8226 26032.2915 33237.6281 299.0691 PRESSURE: 97600 0 0 0 0 0 0 0 0 0 GPRESSURE: 97600 0 0 0 0 0 0 0 0 0 PRESSAVG: 97600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97600 0 0 0 0 0 0 0 0 0 ENERGY: 97600 3737.7466 6113.5339 5184.8703 1233.3743 -45.4893 -1671.9190 0.0000 11370.7333 7225.6282 33148.4783 300.4546 25922.8501 33208.1003 297.2371 PRESSURE: 97700 0 0 0 0 0 0 0 0 0 GPRESSURE: 97700 0 0 0 0 0 0 0 0 0 PRESSAVG: 97700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97700 0 0 0 0 0 0 0 0 0 ENERGY: 97700 3732.5333 6073.4547 5230.8561 1249.3603 -44.9975 -1632.4846 0.0000 11374.7333 7181.4498 33164.9055 298.6176 25983.4557 33224.0913 299.6286 PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 PRESSAVG: 97800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97800 0 0 0 0 0 0 0 0 0 ENERGY: 97800 3718.4540 6161.8463 5202.6510 1277.0366 -45.8915 -1692.1177 0.0000 11374.6025 7190.1014 33186.6827 298.9773 25996.5814 33247.8407 299.1955 PRESSURE: 97900 0 0 0 0 0 0 0 0 0 GPRESSURE: 97900 0 0 0 0 0 0 0 0 0 PRESSAVG: 97900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97900 0 0 0 0 0 0 0 0 0 ENERGY: 97900 3734.5810 6174.4041 5227.8469 1229.8921 -45.6017 -1682.1594 0.0000 11371.7960 7242.4680 33253.2271 301.1548 26010.7591 33312.8356 299.3533 PRESSURE: 98000 0 0 0 0 0 0 0 0 0 GPRESSURE: 98000 0 0 0 0 0 0 0 0 0 PRESSAVG: 98000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98000 0 0 0 0 0 0 0 0 0 TIMING: 98000 CPU: 1889.77, 0.0189421/step Wall: 1898.41, 0.0190071/step, 2.13302 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 3760.9728 6234.7238 5214.9737 1232.4857 -43.9086 -1731.4015 0.0000 11369.9797 7220.4601 33258.2856 300.2397 26037.8255 33321.9421 300.9425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98100 0 0 0 0 0 0 0 0 0 GPRESSURE: 98100 0 0 0 0 0 0 0 0 0 PRESSAVG: 98100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98100 0 0 0 0 0 0 0 0 0 ENERGY: 98100 3769.2815 6103.9321 5233.9569 1262.1210 -44.4935 -1683.0330 0.0000 11377.0973 7203.7365 33222.5988 299.5443 26018.8623 33279.9632 300.5445 PRESSURE: 98200 0 0 0 0 0 0 0 0 0 GPRESSURE: 98200 0 0 0 0 0 0 0 0 0 PRESSAVG: 98200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98200 0 0 0 0 0 0 0 0 0 ENERGY: 98200 3781.1109 6196.6547 5234.9074 1241.8805 -45.5962 -1722.7019 0.0000 11375.4728 7132.3644 33194.0924 296.5765 26061.7280 33253.0583 298.5937 PRESSURE: 98300 0 0 0 0 0 0 0 0 0 GPRESSURE: 98300 0 0 0 0 0 0 0 0 0 PRESSAVG: 98300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98300 0 0 0 0 0 0 0 0 0 ENERGY: 98300 3737.8805 6249.9497 5216.9588 1207.2061 -46.4702 -1659.1873 0.0000 11369.6615 7156.3002 33232.2994 297.5718 26075.9991 33286.3123 299.5919 PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 PRESSAVG: 98400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98400 0 0 0 0 0 0 0 0 0 ENERGY: 98400 3769.7581 6114.4537 5241.1110 1236.2049 -46.3034 -1622.2670 0.0000 11365.2130 7179.8484 33238.0186 298.5510 26058.1702 33302.5721 298.8420 PRESSURE: 98500 0 0 0 0 0 0 0 0 0 GPRESSURE: 98500 0 0 0 0 0 0 0 0 0 PRESSAVG: 98500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98500 0 0 0 0 0 0 0 0 0 ENERGY: 98500 3668.6608 6173.3900 5216.0254 1220.6808 -47.1415 -1683.6545 0.0000 11369.8661 7338.4648 33256.2920 305.1465 25917.8272 33327.7670 300.5383 PRESSURE: 98600 0 0 0 0 0 0 0 0 0 GPRESSURE: 98600 0 0 0 0 0 0 0 0 0 PRESSAVG: 98600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98600 0 0 0 0 0 0 0 0 0 ENERGY: 98600 3753.7365 6138.6850 5208.8111 1231.8678 -46.4841 -1735.6345 0.0000 11373.0008 7250.7844 33174.7669 301.5006 25923.9825 33240.6583 299.5492 PRESSURE: 98700 0 0 0 0 0 0 0 0 0 GPRESSURE: 98700 0 0 0 0 0 0 0 0 0 PRESSAVG: 98700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98700 0 0 0 0 0 0 0 0 0 ENERGY: 98700 3825.4971 6147.8478 5254.8364 1227.9326 -46.3509 -1707.8268 0.0000 11373.0453 7111.9785 33186.9602 295.7288 26074.9816 33247.7634 298.5866 PRESSURE: 98800 0 0 0 0 0 0 0 0 0 GPRESSURE: 98800 0 0 0 0 0 0 0 0 0 PRESSAVG: 98800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98800 0 0 0 0 0 0 0 0 0 ENERGY: 98800 3688.5830 6184.5887 5234.7185 1216.9680 -47.6512 -1688.2511 0.0000 11369.1148 7175.9212 33133.9918 298.3877 25958.0706 33199.9370 299.1526 PRESSURE: 98900 0 0 0 0 0 0 0 0 0 GPRESSURE: 98900 0 0 0 0 0 0 0 0 0 PRESSAVG: 98900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98900 0 0 0 0 0 0 0 0 0 ENERGY: 98900 3764.6944 6097.2849 5217.5760 1248.9628 -47.1025 -1704.9915 0.0000 11368.0905 7135.7916 33080.3061 296.7190 25944.5145 33142.5905 297.8382 PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 PRESSAVG: 99000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99000 0 0 0 0 0 0 0 0 0 TIMING: 99000 CPU: 1908.76, 0.0189944/step Wall: 1917.47, 0.019064/step, 2.13411 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 3728.3296 6191.5525 5207.2638 1189.3571 -45.6925 -1774.6074 0.0000 11364.7188 7202.0470 33062.9689 299.4740 25860.9219 33125.4066 297.0615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99100 0 0 0 0 0 0 0 0 0 GPRESSURE: 99100 0 0 0 0 0 0 0 0 0 PRESSAVG: 99100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99100 0 0 0 0 0 0 0 0 0 ENERGY: 99100 3735.7340 6166.3461 5240.5175 1198.8292 -48.4234 -1735.3127 0.0000 11368.1987 7205.9503 33131.8397 299.6364 25925.8894 33199.6414 296.4379 PRESSURE: 99200 0 0 0 0 0 0 0 0 0 GPRESSURE: 99200 0 0 0 0 0 0 0 0 0 PRESSAVG: 99200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99200 0 0 0 0 0 0 0 0 0 ENERGY: 99200 3780.0221 6111.1734 5204.2948 1229.4058 -48.7145 -1669.9065 0.0000 11365.6128 7149.8748 33121.7627 297.3046 25971.8879 33184.3013 297.1519 PRESSURE: 99300 0 0 0 0 0 0 0 0 0 GPRESSURE: 99300 0 0 0 0 0 0 0 0 0 PRESSAVG: 99300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99300 0 0 0 0 0 0 0 0 0 ENERGY: 99300 3719.9428 6228.9985 5185.0567 1171.9751 -48.8052 -1751.8793 0.0000 11373.2404 7123.6781 33002.2072 296.2153 25878.5290 33066.4001 296.7640 PRESSURE: 99400 0 0 0 0 0 0 0 0 0 GPRESSURE: 99400 0 0 0 0 0 0 0 0 0 PRESSAVG: 99400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99400 0 0 0 0 0 0 0 0 0 ENERGY: 99400 3701.5233 6173.9046 5232.4516 1228.0576 -48.4004 -1727.7498 0.0000 11383.4090 7128.9079 33072.1036 296.4328 25943.1957 33132.7152 296.9545 PRESSURE: 99500 0 0 0 0 0 0 0 0 0 GPRESSURE: 99500 0 0 0 0 0 0 0 0 0 PRESSAVG: 99500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99500 0 0 0 0 0 0 0 0 0 ENERGY: 99500 3739.1930 6089.7758 5192.0759 1240.6186 -48.9838 -1697.9434 0.0000 11391.2462 7086.8341 32992.8165 294.6833 25905.9824 33052.5354 296.4975 PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 PRESSAVG: 99600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99600 0 0 0 0 0 0 0 0 0 ENERGY: 99600 3740.8784 6047.9495 5240.6405 1241.9951 -48.3257 -1694.7797 0.0000 11390.6463 7122.5396 33041.5440 296.1680 25919.0044 33107.9500 295.4754 PRESSURE: 99700 0 0 0 0 0 0 0 0 0 GPRESSURE: 99700 0 0 0 0 0 0 0 0 0 PRESSAVG: 99700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99700 0 0 0 0 0 0 0 0 0 ENERGY: 99700 3722.2157 6117.3688 5253.0787 1234.0591 -45.3341 -1702.9253 0.0000 11395.7235 7125.2232 33099.4096 296.2796 25974.1864 33164.2395 296.8674 PRESSURE: 99800 0 0 0 0 0 0 0 0 0 GPRESSURE: 99800 0 0 0 0 0 0 0 0 0 PRESSAVG: 99800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99800 0 0 0 0 0 0 0 0 0 ENERGY: 99800 3757.6706 6109.0149 5215.7250 1227.6723 -45.3323 -1667.4955 0.0000 11385.5666 7196.6158 33179.4376 299.2482 25982.8217 33244.5015 298.3515 PRESSURE: 99900 0 0 0 0 0 0 0 0 0 GPRESSURE: 99900 0 0 0 0 0 0 0 0 0 PRESSAVG: 99900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99900 0 0 0 0 0 0 0 0 0 ENERGY: 99900 3728.2762 6077.9460 5263.5136 1231.2278 -45.6683 -1761.7943 0.0000 11387.0477 7210.8963 33091.4450 299.8420 25880.5487 33155.4485 298.2503 PRESSURE: 100000 0 0 0 0 0 0 0 0 0 GPRESSURE: 100000 0 0 0 0 0 0 0 0 0 PRESSAVG: 100000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100000 0 0 0 0 0 0 0 0 0 TIMING: 100000 CPU: 1927.76, 0.0190002/step Wall: 1936.54, 0.0190645/step, 2.12887 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 3731.7325 6150.7559 5258.0886 1224.6854 -46.9845 -1791.3187 0.0000 11389.4913 7239.7905 33156.2409 301.0435 25916.4504 33220.1285 298.1882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100100 0 0 0 0 0 0 0 0 0 ENERGY: 100100 3732.4589 6146.8868 5219.2823 1243.3830 -49.9316 -1715.7623 0.0000 11394.7287 7285.9048 33256.9506 302.9610 25971.0458 33323.8936 300.6138 PRESSURE: 100200 0 0 0 0 0 0 0 0 0 GPRESSURE: 100200 0 0 0 0 0 0 0 0 0 PRESSAVG: 100200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100200 0 0 0 0 0 0 0 0 0 ENERGY: 100200 3802.9445 6094.7435 5226.5445 1201.5236 -48.0702 -1680.8751 0.0000 11392.0139 7247.0948 33235.9197 301.3472 25988.8249 33297.8203 300.5864 LDB: ============= START OF LOAD BALANCING ============== 1942.37 LDB: ============== END OF LOAD BALANCING =============== 1942.37 LDB: =============== DONE WITH MIGRATION ================ 1942.37 PRESSURE: 100300 0 0 0 0 0 0 0 0 0 GPRESSURE: 100300 0 0 0 0 0 0 0 0 0 PRESSAVG: 100300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100300 0 0 0 0 0 0 0 0 0 ENERGY: 100300 3790.2193 6161.1047 5233.8268 1263.2721 -46.6869 -1740.7516 0.0000 11380.0406 7169.5534 33210.5782 298.1229 26041.0249 33276.1704 300.2000 LDB: ============= START OF LOAD BALANCING ============== 1944.31 LDB: ============== END OF LOAD BALANCING =============== 1944.31 LDB: =============== DONE WITH MIGRATION ================ 1944.31 PRESSURE: 100400 0 0 0 0 0 0 0 0 0 GPRESSURE: 100400 0 0 0 0 0 0 0 0 0 PRESSAVG: 100400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100400 0 0 0 0 0 0 0 0 0 ENERGY: 100400 3746.2296 6202.2731 5184.6649 1247.8518 -47.9484 -1700.4054 0.0000 11382.1502 7206.6782 33221.4938 299.6666 26014.8156 33287.5245 298.9160 PRESSURE: 100500 0 0 0 0 0 0 0 0 0 GPRESSURE: 100500 0 0 0 0 0 0 0 0 0 PRESSAVG: 100500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100500 0 0 0 0 0 0 0 0 0 ENERGY: 100500 3681.3926 6092.5632 5243.6937 1257.6197 -45.8965 -1629.0566 0.0000 11375.3969 7169.7898 33145.5027 298.1327 25975.7129 33203.5630 299.3790 PRESSURE: 100600 0 0 0 0 0 0 0 0 0 GPRESSURE: 100600 0 0 0 0 0 0 0 0 0 PRESSAVG: 100600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100600 0 0 0 0 0 0 0 0 0 ENERGY: 100600 3672.8085 6154.6950 5168.0358 1240.8299 -45.8912 -1725.2004 0.0000 11379.4467 7158.5912 33003.3155 297.6671 25844.7243 33067.1986 298.2359 PRESSURE: 100700 0 0 0 0 0 0 0 0 0 GPRESSURE: 100700 0 0 0 0 0 0 0 0 0 PRESSAVG: 100700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100700 0 0 0 0 0 0 0 0 0 ENERGY: 100700 3775.1238 6108.6705 5239.8314 1265.8628 -45.2677 -1774.9517 0.0000 11373.8599 7045.6759 32988.8048 292.9719 25943.1289 33046.3116 295.0932 PRESSURE: 100800 0 0 0 0 0 0 0 0 0 GPRESSURE: 100800 0 0 0 0 0 0 0 0 0 PRESSAVG: 100800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100800 0 0 0 0 0 0 0 0 0 ENERGY: 100800 3756.5248 6141.6894 5215.9485 1232.5112 -47.2619 -1780.0165 0.0000 11380.1953 7152.9145 33052.5055 297.4310 25899.5910 33116.1319 297.0581 PRESSURE: 100900 0 0 0 0 0 0 0 0 0 GPRESSURE: 100900 0 0 0 0 0 0 0 0 0 PRESSAVG: 100900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100900 0 0 0 0 0 0 0 0 0 ENERGY: 100900 3650.3022 6180.2109 5241.2502 1231.8374 -47.6069 -1670.3710 0.0000 11366.5995 7162.5573 33114.7794 297.8320 25952.2221 33179.4842 298.2173 PRESSURE: 101000 0 0 0 0 0 0 0 0 0 GPRESSURE: 101000 0 0 0 0 0 0 0 0 0 PRESSAVG: 101000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101000 0 0 0 0 0 0 0 0 0 TIMING: 101000 CPU: 1946.74, 0.0189796/step Wall: 1955.62, 0.0190809/step, 2.1254 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 3703.7666 6138.5651 5227.9037 1248.4329 -46.7461 -1639.4714 0.0000 11371.3159 7191.4538 33195.2206 299.0336 26003.7668 33259.2495 299.5295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101100 0 0 0 0 0 0 0 0 0 GPRESSURE: 101100 0 0 0 0 0 0 0 0 0 PRESSAVG: 101100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101100 0 0 0 0 0 0 0 0 0 ENERGY: 101100 3738.5531 6273.4328 5230.1705 1211.5779 -47.8766 -1747.5707 0.0000 11360.8690 7169.8845 33189.0404 298.1367 26019.1560 33250.4039 299.6184 PRESSURE: 101200 0 0 0 0 0 0 0 0 0 GPRESSURE: 101200 0 0 0 0 0 0 0 0 0 PRESSAVG: 101200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101200 0 0 0 0 0 0 0 0 0 ENERGY: 101200 3792.7169 6140.7099 5235.2689 1243.0790 -47.6111 -1727.0566 0.0000 11369.8926 7163.3148 33170.3145 297.8635 26006.9997 33227.2516 299.9862 PRESSURE: 101300 0 0 0 0 0 0 0 0 0 GPRESSURE: 101300 0 0 0 0 0 0 0 0 0 PRESSAVG: 101300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101300 0 0 0 0 0 0 0 0 0 ENERGY: 101300 3764.4470 6219.0095 5233.1536 1211.1192 -49.5324 -1751.0327 0.0000 11378.6980 7171.2680 33177.1302 298.1942 26005.8622 33243.4516 299.5518 PRESSURE: 101400 0 0 0 0 0 0 0 0 0 GPRESSURE: 101400 0 0 0 0 0 0 0 0 0 PRESSAVG: 101400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101400 0 0 0 0 0 0 0 0 0 ENERGY: 101400 3680.0348 6191.2629 5200.3745 1213.7828 -49.6606 -1664.5714 0.0000 11374.1955 7253.6211 33199.0396 301.6186 25945.4185 33258.8860 300.1621 PRESSURE: 101500 0 0 0 0 0 0 0 0 0 GPRESSURE: 101500 0 0 0 0 0 0 0 0 0 PRESSAVG: 101500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101500 0 0 0 0 0 0 0 0 0 ENERGY: 101500 3747.1208 6250.8964 5232.7928 1220.6540 -48.1533 -1703.9357 0.0000 11364.7647 7140.3873 33204.5269 296.9101 26064.1397 33268.5588 300.0758 PRESSURE: 101600 0 0 0 0 0 0 0 0 0 GPRESSURE: 101600 0 0 0 0 0 0 0 0 0 PRESSAVG: 101600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101600 0 0 0 0 0 0 0 0 0 ENERGY: 101600 3758.5376 6156.9922 5182.0981 1190.9777 -45.1174 -1689.6830 0.0000 11362.1991 7255.0049 33171.0090 301.6761 25916.0041 33234.8934 299.2337 PRESSURE: 101700 0 0 0 0 0 0 0 0 0 GPRESSURE: 101700 0 0 0 0 0 0 0 0 0 PRESSAVG: 101700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101700 0 0 0 0 0 0 0 0 0 ENERGY: 101700 3790.2944 6099.1740 5253.7788 1260.0560 -45.4006 -1731.1120 0.0000 11368.9333 7136.7967 33132.5206 296.7608 25995.7238 33194.0406 298.3420 PRESSURE: 101800 0 0 0 0 0 0 0 0 0 GPRESSURE: 101800 0 0 0 0 0 0 0 0 0 PRESSAVG: 101800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101800 0 0 0 0 0 0 0 0 0 ENERGY: 101800 3702.2484 6129.1058 5243.2829 1198.4358 -45.8180 -1664.9882 0.0000 11373.5591 7187.4150 33123.2406 298.8656 25935.8256 33187.5452 299.4565 PRESSURE: 101900 0 0 0 0 0 0 0 0 0 GPRESSURE: 101900 0 0 0 0 0 0 0 0 0 PRESSAVG: 101900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101900 0 0 0 0 0 0 0 0 0 ENERGY: 101900 3686.9011 6073.3402 5209.5094 1243.5022 -46.9155 -1685.7933 0.0000 11370.9522 7198.8397 33050.3361 299.3407 25851.4964 33109.7773 298.1401 PRESSURE: 102000 0 0 0 0 0 0 0 0 0 GPRESSURE: 102000 0 0 0 0 0 0 0 0 0 PRESSAVG: 102000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102000 0 0 0 0 0 0 0 0 0 TIMING: 102000 CPU: 1965.72, 0.0189818/step Wall: 1974.67, 0.0190506/step, 2.11673 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 3709.4462 6104.0295 5177.2834 1193.8552 -46.6063 -1715.8207 0.0000 11371.7278 7257.1977 33051.1127 301.7673 25793.9149 33117.3451 296.9742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 102100 0 0 0 0 0 0 0 0 0 GPRESSURE: 102100 0 0 0 0 0 0 0 0 0 PRESSAVG: 102100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102100 0 0 0 0 0 0 0 0 0 ENERGY: 102100 3653.5353 6214.8354 5216.6421 1213.5863 -47.3196 -1801.0104 0.0000 11369.8285 7201.7294 33021.8268 299.4608 25820.0975 33087.2424 297.3693 PRESSURE: 102200 0 0 0 0 0 0 0 0 0 GPRESSURE: 102200 0 0 0 0 0 0 0 0 0 PRESSAVG: 102200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102200 0 0 0 0 0 0 0 0 0 ENERGY: 102200 3760.2018 6135.9262 5233.4125 1212.2044 -48.3578 -1727.0417 0.0000 11372.9692 7243.2260 33182.5405 301.1863 25939.3145 33242.8856 297.8557 PRESSURE: 102300 0 0 0 0 0 0 0 0 0 GPRESSURE: 102300 0 0 0 0 0 0 0 0 0 PRESSAVG: 102300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102300 0 0 0 0 0 0 0 0 0 ENERGY: 102300 3723.5348 6197.4507 5216.6484 1223.9718 -45.8396 -1696.0180 0.0000 11369.4960 7184.0209 33173.2650 298.7245 25989.2441 33238.8786 299.1607 PRESSURE: 102400 0 0 0 0 0 0 0 0 0 GPRESSURE: 102400 0 0 0 0 0 0 0 0 0 PRESSAVG: 102400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102400 0 0 0 0 0 0 0 0 0 ENERGY: 102400 3738.0703 6163.3531 5222.6857 1196.5509 -43.8341 -1708.4026 0.0000 11371.9649 7230.1476 33170.5357 300.6425 25940.3881 33230.0688 299.5903 PRESSURE: 102500 0 0 0 0 0 0 0 0 0 GPRESSURE: 102500 0 0 0 0 0 0 0 0 0 PRESSAVG: 102500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102500 0 0 0 0 0 0 0 0 0 ENERGY: 102500 3748.2539 6146.1558 5261.5866 1221.5158 -45.1487 -1707.4760 0.0000 11372.8454 7229.3046 33227.0375 300.6075 25997.7329 33292.2986 300.0957 PRESSURE: 102600 0 0 0 0 0 0 0 0 0 GPRESSURE: 102600 0 0 0 0 0 0 0 0 0 PRESSAVG: 102600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102600 0 0 0 0 0 0 0 0 0 ENERGY: 102600 3776.1006 6172.5202 5224.2237 1238.0847 -47.1425 -1727.3586 0.0000 11375.5954 7176.2816 33188.3052 298.4027 26012.0236 33250.0779 299.9532 PRESSURE: 102700 0 0 0 0 0 0 0 0 0 GPRESSURE: 102700 0 0 0 0 0 0 0 0 0 PRESSAVG: 102700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102700 0 0 0 0 0 0 0 0 0 ENERGY: 102700 3789.1955 6164.0269 5265.7965 1188.9460 -44.4800 -1744.9652 0.0000 11367.3526 7143.5047 33129.3770 297.0398 25985.8722 33193.9191 299.3942 PRESSURE: 102800 0 0 0 0 0 0 0 0 0 GPRESSURE: 102800 0 0 0 0 0 0 0 0 0 PRESSAVG: 102800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102800 0 0 0 0 0 0 0 0 0 ENERGY: 102800 3776.0922 6072.6414 5234.1259 1271.4633 -43.6501 -1709.1094 0.0000 11375.6251 7099.2680 33076.4566 295.2003 25977.1885 33129.7968 297.3778 PRESSURE: 102900 0 0 0 0 0 0 0 0 0 GPRESSURE: 102900 0 0 0 0 0 0 0 0 0 PRESSAVG: 102900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102900 0 0 0 0 0 0 0 0 0 ENERGY: 102900 3726.9531 6104.0794 5190.8320 1208.5528 -45.1831 -1715.9598 0.0000 11379.7827 7275.6829 33124.7400 302.5360 25849.0571 33189.8846 297.1943 PRESSURE: 103000 0 0 0 0 0 0 0 0 0 GPRESSURE: 103000 0 0 0 0 0 0 0 0 0 PRESSAVG: 103000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103000 0 0 0 0 0 0 0 0 0 TIMING: 103000 CPU: 1984.72, 0.019/step Wall: 1993.73, 0.0190638/step, 2.1129 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 3715.2186 6134.6314 5202.3312 1220.2694 -45.7880 -1713.4451 0.0000 11383.0455 7191.5696 33087.8326 299.0384 25896.2630 33143.0522 298.7950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103100 0 0 0 0 0 0 0 0 0 GPRESSURE: 103100 0 0 0 0 0 0 0 0 0 PRESSAVG: 103100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103100 0 0 0 0 0 0 0 0 0 ENERGY: 103100 3782.2530 6141.7198 5220.2559 1209.9419 -48.4395 -1740.3520 0.0000 11385.9701 7212.3135 33163.6627 299.9009 25951.3492 33228.5812 299.6473 PRESSURE: 103200 0 0 0 0 0 0 0 0 0 GPRESSURE: 103200 0 0 0 0 0 0 0 0 0 PRESSAVG: 103200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103200 0 0 0 0 0 0 0 0 0 ENERGY: 103200 3788.0144 6120.7515 5247.4513 1178.0315 -47.0765 -1692.7088 0.0000 11388.4181 7273.4974 33256.3788 302.4451 25982.8814 33313.8218 299.7706 PRESSURE: 103300 0 0 0 0 0 0 0 0 0 GPRESSURE: 103300 0 0 0 0 0 0 0 0 0 PRESSAVG: 103300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103300 0 0 0 0 0 0 0 0 0 ENERGY: 103300 3778.4576 6102.6938 5266.0080 1235.4095 -44.1655 -1671.7899 0.0000 11386.2160 7195.6440 33248.4735 299.2078 26052.8295 33309.0412 301.2205 PRESSURE: 103400 0 0 0 0 0 0 0 0 0 GPRESSURE: 103400 0 0 0 0 0 0 0 0 0 PRESSAVG: 103400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103400 0 0 0 0 0 0 0 0 0 ENERGY: 103400 3748.1143 6191.0551 5240.5138 1239.9050 -43.2758 -1727.6438 0.0000 11387.8840 7174.5275 33211.0802 298.3297 26036.5527 33275.7494 300.3699 PRESSURE: 103500 0 0 0 0 0 0 0 0 0 GPRESSURE: 103500 0 0 0 0 0 0 0 0 0 PRESSAVG: 103500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103500 0 0 0 0 0 0 0 0 0 ENERGY: 103500 3779.6467 6101.8279 5238.0064 1238.1574 -45.8742 -1757.6238 0.0000 11391.4703 7261.3426 33206.9533 301.9397 25945.6107 33270.4132 300.5007 PRESSURE: 103600 0 0 0 0 0 0 0 0 0 GPRESSURE: 103600 0 0 0 0 0 0 0 0 0 PRESSAVG: 103600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103600 0 0 0 0 0 0 0 0 0 ENERGY: 103600 3748.4312 6014.9809 5253.4325 1223.2733 -48.1272 -1670.8271 0.0000 11395.9386 7270.9915 33188.0936 302.3409 25917.1022 33252.2108 300.6166 PRESSURE: 103700 0 0 0 0 0 0 0 0 0 GPRESSURE: 103700 0 0 0 0 0 0 0 0 0 PRESSAVG: 103700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103700 0 0 0 0 0 0 0 0 0 ENERGY: 103700 3762.2567 6144.6920 5229.4200 1254.0367 -48.5848 -1689.2763 0.0000 11384.0322 7204.7274 33241.3040 299.5855 26036.5766 33300.7984 300.2334 PRESSURE: 103800 0 0 0 0 0 0 0 0 0 GPRESSURE: 103800 0 0 0 0 0 0 0 0 0 PRESSAVG: 103800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103800 0 0 0 0 0 0 0 0 0 ENERGY: 103800 3819.4966 6102.5719 5173.3839 1220.8761 -47.4417 -1636.2616 0.0000 11381.1618 7179.7203 33193.5073 298.5457 26013.7871 33254.8116 301.4461 PRESSURE: 103900 0 0 0 0 0 0 0 0 0 GPRESSURE: 103900 0 0 0 0 0 0 0 0 0 PRESSAVG: 103900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103900 0 0 0 0 0 0 0 0 0 ENERGY: 103900 3749.0746 6205.9788 5220.6038 1226.7679 -46.9274 -1706.2010 0.0000 11393.3202 7231.1896 33273.8065 300.6858 26042.6169 33331.3479 301.3328 PRESSURE: 104000 0 0 0 0 0 0 0 0 0 GPRESSURE: 104000 0 0 0 0 0 0 0 0 0 PRESSAVG: 104000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104000 0 0 0 0 0 0 0 0 0 TIMING: 104000 CPU: 2003.7, 0.0189721/step Wall: 2012.77, 0.0190399/step, 2.10497 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 3717.5370 6219.4755 5216.1394 1245.5391 -46.7392 -1744.3836 0.0000 11397.3948 7259.3417 33264.3046 301.8565 26004.9629 33326.6762 301.8743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104100 0 0 0 0 0 0 0 0 0 GPRESSURE: 104100 0 0 0 0 0 0 0 0 0 PRESSAVG: 104100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104100 0 0 0 0 0 0 0 0 0 ENERGY: 104100 3720.0854 6088.2859 5245.5517 1235.8980 -48.0277 -1696.3610 0.0000 11388.3357 7242.8478 33176.6159 301.1706 25933.7681 33238.6280 301.7974 PRESSURE: 104200 0 0 0 0 0 0 0 0 0 GPRESSURE: 104200 0 0 0 0 0 0 0 0 0 PRESSAVG: 104200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104200 0 0 0 0 0 0 0 0 0 ENERGY: 104200 3711.9832 6245.4499 5181.9778 1221.4385 -49.7412 -1664.3060 0.0000 11391.7129 7208.8933 33247.4085 299.7587 26038.5151 33310.6814 300.7810 LDB: ============= START OF LOAD BALANCING ============== 2018.63 LDB: ============== END OF LOAD BALANCING =============== 2018.63 LDB: =============== DONE WITH MIGRATION ================ 2018.63 PRESSURE: 104300 0 0 0 0 0 0 0 0 0 GPRESSURE: 104300 0 0 0 0 0 0 0 0 0 PRESSAVG: 104300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104300 0 0 0 0 0 0 0 0 0 ENERGY: 104300 3623.8424 6212.7434 5193.4542 1277.4026 -47.6496 -1676.8072 0.0000 11390.6651 7333.4929 33307.1439 304.9398 25973.6510 33375.1960 300.2122 LDB: ============= START OF LOAD BALANCING ============== 2020.55 LDB: ============== END OF LOAD BALANCING =============== 2020.55 LDB: =============== DONE WITH MIGRATION ================ 2020.55 PRESSURE: 104400 0 0 0 0 0 0 0 0 0 GPRESSURE: 104400 0 0 0 0 0 0 0 0 0 PRESSAVG: 104400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104400 0 0 0 0 0 0 0 0 0 ENERGY: 104400 3783.8015 6215.5704 5205.6284 1231.3768 -47.2675 -1739.6060 0.0000 11392.6401 7244.4176 33286.5614 301.2359 26042.1438 33347.9106 302.0286 PRESSURE: 104500 0 0 0 0 0 0 0 0 0 GPRESSURE: 104500 0 0 0 0 0 0 0 0 0 PRESSAVG: 104500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104500 0 0 0 0 0 0 0 0 0 ENERGY: 104500 3772.8982 6117.3527 5270.2605 1276.7046 -49.1992 -1776.9079 0.0000 11390.5013 7192.2173 33193.8274 299.0653 26001.6101 33258.6526 300.9824 PRESSURE: 104600 0 0 0 0 0 0 0 0 0 GPRESSURE: 104600 0 0 0 0 0 0 0 0 0 PRESSAVG: 104600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104600 0 0 0 0 0 0 0 0 0 ENERGY: 104600 3781.7765 6142.7801 5197.6984 1238.0348 -48.1484 -1699.5439 0.0000 11384.8661 7167.6498 33165.1134 298.0437 25997.4636 33225.6275 299.4872 PRESSURE: 104700 0 0 0 0 0 0 0 0 0 GPRESSURE: 104700 0 0 0 0 0 0 0 0 0 PRESSAVG: 104700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104700 0 0 0 0 0 0 0 0 0 ENERGY: 104700 3837.4317 6178.1715 5198.9070 1206.4139 -46.9452 -1731.1857 0.0000 11388.4873 7089.0729 33120.3533 294.7764 26031.2805 33181.0543 298.7584 PRESSURE: 104800 0 0 0 0 0 0 0 0 0 GPRESSURE: 104800 0 0 0 0 0 0 0 0 0 PRESSAVG: 104800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104800 0 0 0 0 0 0 0 0 0 ENERGY: 104800 3846.1477 6093.9381 5214.0623 1264.8709 -46.9757 -1765.4262 0.0000 11387.8519 7032.9839 33027.4529 292.4441 25994.4689 33098.7314 296.7929 PRESSURE: 104900 0 0 0 0 0 0 0 0 0 GPRESSURE: 104900 0 0 0 0 0 0 0 0 0 PRESSAVG: 104900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104900 0 0 0 0 0 0 0 0 0 ENERGY: 104900 3730.6073 6150.7082 5175.2025 1225.7417 -46.7929 -1747.5223 0.0000 11391.0234 7177.5059 33056.4739 298.4536 25878.9680 33116.1066 296.5494 PRESSURE: 105000 0 0 0 0 0 0 0 0 0 GPRESSURE: 105000 0 0 0 0 0 0 0 0 0 PRESSAVG: 105000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105000 0 0 0 0 0 0 0 0 0 TIMING: 105000 CPU: 2022.67, 0.018977/step Wall: 2031.85, 0.0190786/step, 2.10395 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 3680.1192 6049.6764 5172.8227 1231.2132 -47.6386 -1637.9113 0.0000 11385.1493 7145.7814 32979.2122 297.1344 25833.4308 33036.3629 296.1570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105100 0 0 0 0 0 0 0 0 0 GPRESSURE: 105100 0 0 0 0 0 0 0 0 0 PRESSAVG: 105100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105100 0 0 0 0 0 0 0 0 0 ENERGY: 105100 3695.0392 6211.5458 5183.9210 1207.0725 -47.4603 -1733.1474 0.0000 11393.5761 7188.3178 33098.8647 298.9032 25910.5470 33172.8592 297.0566 PRESSURE: 105200 0 0 0 0 0 0 0 0 0 GPRESSURE: 105200 0 0 0 0 0 0 0 0 0 PRESSAVG: 105200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105200 0 0 0 0 0 0 0 0 0 ENERGY: 105200 3725.3796 6154.2001 5219.6289 1238.0683 -45.7543 -1699.9108 0.0000 11380.6491 7018.8623 32991.1232 291.8569 25972.2609 33053.1228 296.9892 PRESSURE: 105300 0 0 0 0 0 0 0 0 0 GPRESSURE: 105300 0 0 0 0 0 0 0 0 0 PRESSAVG: 105300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105300 0 0 0 0 0 0 0 0 0 ENERGY: 105300 3695.8566 6149.5902 5218.7149 1216.9077 -45.8440 -1691.4861 0.0000 11382.9359 7165.5598 33092.2350 297.9568 25926.6752 33154.3995 296.7244 PRESSURE: 105400 0 0 0 0 0 0 0 0 0 GPRESSURE: 105400 0 0 0 0 0 0 0 0 0 PRESSAVG: 105400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105400 0 0 0 0 0 0 0 0 0 ENERGY: 105400 3756.8632 6174.3440 5231.4940 1206.6126 -48.7996 -1705.8397 0.0000 11386.3071 7135.5337 33136.5154 296.7083 26000.9817 33196.9334 297.5180 PRESSURE: 105500 0 0 0 0 0 0 0 0 0 GPRESSURE: 105500 0 0 0 0 0 0 0 0 0 PRESSAVG: 105500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105500 0 0 0 0 0 0 0 0 0 ENERGY: 105500 3749.4592 6218.9379 5222.0678 1207.4151 -47.4784 -1735.8205 0.0000 11381.8091 7147.4150 33143.8054 297.2024 25996.3904 33210.9685 299.2937 PRESSURE: 105600 0 0 0 0 0 0 0 0 0 GPRESSURE: 105600 0 0 0 0 0 0 0 0 0 PRESSAVG: 105600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105600 0 0 0 0 0 0 0 0 0 ENERGY: 105600 3756.2719 6090.1552 5222.7219 1203.2539 -48.6069 -1721.7816 0.0000 11376.6021 7360.1174 33238.7339 306.0469 25878.6165 33302.9464 300.0082 PRESSURE: 105700 0 0 0 0 0 0 0 0 0 GPRESSURE: 105700 0 0 0 0 0 0 0 0 0 PRESSAVG: 105700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105700 0 0 0 0 0 0 0 0 0 ENERGY: 105700 3724.2134 6104.5171 5226.3165 1185.4037 -47.9171 -1674.7727 0.0000 11383.0887 7234.7698 33135.6194 300.8347 25900.8496 33196.1827 300.0798 PRESSURE: 105800 0 0 0 0 0 0 0 0 0 GPRESSURE: 105800 0 0 0 0 0 0 0 0 0 PRESSAVG: 105800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105800 0 0 0 0 0 0 0 0 0 ENERGY: 105800 3719.9941 6137.8832 5211.5884 1266.3797 -46.6674 -1638.0741 0.0000 11378.4411 7143.7045 33173.2495 297.0481 26029.5450 33231.5840 300.0604 PRESSURE: 105900 0 0 0 0 0 0 0 0 0 GPRESSURE: 105900 0 0 0 0 0 0 0 0 0 PRESSAVG: 105900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105900 0 0 0 0 0 0 0 0 0 ENERGY: 105900 3756.5870 6070.2720 5201.9328 1206.6472 -47.7583 -1667.1595 0.0000 11382.8248 7259.2229 33162.5689 301.8515 25903.3460 33218.6825 299.8630 PRESSURE: 106000 0 0 0 0 0 0 0 0 0 GPRESSURE: 106000 0 0 0 0 0 0 0 0 0 PRESSAVG: 106000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106000 0 0 0 0 0 0 0 0 0 TIMING: 106000 CPU: 2041.66, 0.0189878/step Wall: 2050.91, 0.0190582/step, 2.0964 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 3739.6407 6136.8060 5198.7508 1209.7949 -47.4737 -1709.7969 0.0000 11382.8608 7131.7730 33042.3555 296.5519 25910.5825 33108.0545 297.6715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106100 0 0 0 0 0 0 0 0 0 GPRESSURE: 106100 0 0 0 0 0 0 0 0 0 PRESSAVG: 106100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106100 0 0 0 0 0 0 0 0 0 ENERGY: 106100 3654.8917 6150.6039 5251.8072 1228.3036 -47.9701 -1697.7978 0.0000 11375.7114 7098.3907 33013.9406 295.1638 25915.5500 33079.5468 296.9059 PRESSURE: 106200 0 0 0 0 0 0 0 0 0 GPRESSURE: 106200 0 0 0 0 0 0 0 0 0 PRESSAVG: 106200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106200 0 0 0 0 0 0 0 0 0 ENERGY: 106200 3759.1657 6014.2803 5230.5200 1228.8121 -47.8363 -1703.4809 0.0000 11381.2664 7160.8552 33023.5825 297.7612 25862.7274 33086.5280 296.8157 PRESSURE: 106300 0 0 0 0 0 0 0 0 0 GPRESSURE: 106300 0 0 0 0 0 0 0 0 0 PRESSAVG: 106300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106300 0 0 0 0 0 0 0 0 0 ENERGY: 106300 3663.0176 6111.0270 5203.4881 1218.5900 -48.1325 -1675.9446 0.0000 11388.9506 7114.7461 32975.7422 295.8439 25860.9961 33037.9809 295.7976 PRESSURE: 106400 0 0 0 0 0 0 0 0 0 GPRESSURE: 106400 0 0 0 0 0 0 0 0 0 PRESSAVG: 106400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106400 0 0 0 0 0 0 0 0 0 ENERGY: 106400 3747.3410 6143.5891 5220.7792 1211.2708 -45.6096 -1767.1522 0.0000 11391.5296 7075.9410 32977.6888 294.2303 25901.7478 33035.6561 295.8483 PRESSURE: 106500 0 0 0 0 0 0 0 0 0 GPRESSURE: 106500 0 0 0 0 0 0 0 0 0 PRESSAVG: 106500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106500 0 0 0 0 0 0 0 0 0 ENERGY: 106500 3662.2109 6138.8131 5211.2793 1215.8103 -46.5519 -1703.9896 0.0000 11386.4115 7193.2200 33057.2035 299.1070 25863.9835 33122.1302 296.0696 PRESSURE: 106600 0 0 0 0 0 0 0 0 0 GPRESSURE: 106600 0 0 0 0 0 0 0 0 0 PRESSAVG: 106600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106600 0 0 0 0 0 0 0 0 0 ENERGY: 106600 3722.9861 6243.1009 5175.0084 1235.3542 -46.8004 -1722.9688 0.0000 11378.8070 7117.8326 33103.3200 295.9723 25985.4874 33163.9564 299.2410 PRESSURE: 106700 0 0 0 0 0 0 0 0 0 GPRESSURE: 106700 0 0 0 0 0 0 0 0 0 PRESSAVG: 106700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106700 0 0 0 0 0 0 0 0 0 ENERGY: 106700 3666.5486 6167.3002 5171.4201 1207.5308 -47.4962 -1701.3106 0.0000 11369.7779 7243.7432 33077.5139 301.2079 25833.7707 33139.8161 299.0939 PRESSURE: 106800 0 0 0 0 0 0 0 0 0 GPRESSURE: 106800 0 0 0 0 0 0 0 0 0 PRESSAVG: 106800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106800 0 0 0 0 0 0 0 0 0 ENERGY: 106800 3742.2359 6132.4448 5207.2360 1259.4559 -47.2262 -1707.2527 0.0000 11370.0435 7157.2298 33114.1672 297.6105 25956.9373 33176.1329 298.1213 PRESSURE: 106900 0 0 0 0 0 0 0 0 0 GPRESSURE: 106900 0 0 0 0 0 0 0 0 0 PRESSAVG: 106900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106900 0 0 0 0 0 0 0 0 0 ENERGY: 106900 3763.4238 6114.9564 5229.5731 1226.3677 -44.7827 -1718.3135 0.0000 11366.4562 7177.1583 33114.8393 298.4391 25937.6810 33178.4100 298.4570 PRESSURE: 107000 0 0 0 0 0 0 0 0 0 GPRESSURE: 107000 0 0 0 0 0 0 0 0 0 PRESSAVG: 107000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107000 0 0 0 0 0 0 0 0 0 TIMING: 107000 CPU: 2060.67, 0.0190107/step Wall: 2069.98, 0.0190748/step, 2.09293 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 3778.4464 6183.7248 5232.0983 1194.7188 -43.3767 -1725.8717 0.0000 11368.4326 7124.1281 33112.3007 296.2340 25988.1726 33168.2501 298.6121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107100 0 0 0 0 0 0 0 0 0 GPRESSURE: 107100 0 0 0 0 0 0 0 0 0 PRESSAVG: 107100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107100 0 0 0 0 0 0 0 0 0 ENERGY: 107100 3772.6255 6193.4358 5200.7885 1238.0625 -46.0735 -1715.9147 0.0000 11372.8229 7171.0149 33186.7620 298.1837 26015.7471 33247.7102 299.4119 PRESSURE: 107200 0 0 0 0 0 0 0 0 0 GPRESSURE: 107200 0 0 0 0 0 0 0 0 0 PRESSAVG: 107200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107200 0 0 0 0 0 0 0 0 0 ENERGY: 107200 3748.3473 6229.8602 5171.3988 1237.7569 -46.1689 -1688.6288 0.0000 11385.6355 7180.6158 33218.8168 298.5829 26038.2010 33279.9868 299.9549 PRESSURE: 107300 0 0 0 0 0 0 0 0 0 GPRESSURE: 107300 0 0 0 0 0 0 0 0 0 PRESSAVG: 107300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107300 0 0 0 0 0 0 0 0 0 ENERGY: 107300 3711.4672 6191.2342 5198.9794 1239.8179 -45.9157 -1712.0217 0.0000 11386.0610 7283.5514 33253.1737 302.8631 25969.6223 33318.3767 300.6689 PRESSURE: 107400 0 0 0 0 0 0 0 0 0 GPRESSURE: 107400 0 0 0 0 0 0 0 0 0 PRESSAVG: 107400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107400 0 0 0 0 0 0 0 0 0 ENERGY: 107400 3854.2073 6107.2277 5262.0818 1244.5993 -46.9837 -1718.0370 0.0000 11387.3466 7067.6244 33158.0665 293.8845 26090.4421 33217.5793 300.5637 PRESSURE: 107500 0 0 0 0 0 0 0 0 0 GPRESSURE: 107500 0 0 0 0 0 0 0 0 0 PRESSAVG: 107500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107500 0 0 0 0 0 0 0 0 0 ENERGY: 107500 3774.2429 6090.9988 5203.7811 1248.0975 -44.3768 -1776.6925 0.0000 11387.9765 7256.4391 33140.4666 301.7358 25884.0275 33204.3714 299.0989 PRESSURE: 107600 0 0 0 0 0 0 0 0 0 GPRESSURE: 107600 0 0 0 0 0 0 0 0 0 PRESSAVG: 107600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107600 0 0 0 0 0 0 0 0 0 ENERGY: 107600 3719.4419 6133.4895 5251.7817 1232.4896 -45.9441 -1763.9072 0.0000 11381.0642 7205.5196 33113.9352 299.6184 25908.4156 33171.2346 299.0543 PRESSURE: 107700 0 0 0 0 0 0 0 0 0 GPRESSURE: 107700 0 0 0 0 0 0 0 0 0 PRESSAVG: 107700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107700 0 0 0 0 0 0 0 0 0 ENERGY: 107700 3765.1177 6198.8444 5235.4897 1205.3182 -46.6361 -1740.0745 0.0000 11383.7470 7201.3456 33203.1520 299.4449 26001.8064 33264.0991 298.9329 PRESSURE: 107800 0 0 0 0 0 0 0 0 0 GPRESSURE: 107800 0 0 0 0 0 0 0 0 0 PRESSAVG: 107800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107800 0 0 0 0 0 0 0 0 0 ENERGY: 107800 3671.0650 6135.1185 5242.8025 1237.7522 -47.1051 -1784.4167 0.0000 11380.9538 7290.0710 33126.2412 303.1342 25836.1702 33190.6881 299.1758 PRESSURE: 107900 0 0 0 0 0 0 0 0 0 GPRESSURE: 107900 0 0 0 0 0 0 0 0 0 PRESSAVG: 107900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107900 0 0 0 0 0 0 0 0 0 ENERGY: 107900 3750.5187 6224.3497 5159.0808 1190.7182 -45.9295 -1673.6424 0.0000 11376.2126 7125.0474 33106.3555 296.2723 25981.3080 33165.7138 298.7795 PRESSURE: 108000 0 0 0 0 0 0 0 0 0 GPRESSURE: 108000 0 0 0 0 0 0 0 0 0 PRESSAVG: 108000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108000 0 0 0 0 0 0 0 0 0 TIMING: 108000 CPU: 2079.66, 0.0189912/step Wall: 2089.04, 0.019059/step, 2.0859 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 3760.3844 6203.0181 5229.4651 1207.5570 -47.0047 -1782.0085 0.0000 11379.7410 7235.5617 33186.7140 300.8676 25951.1524 33252.7044 299.3473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 108100 0 0 0 0 0 0 0 0 0 GPRESSURE: 108100 0 0 0 0 0 0 0 0 0 PRESSAVG: 108100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108100 0 0 0 0 0 0 0 0 0 ENERGY: 108100 3728.3546 6156.5426 5195.5991 1238.4464 -45.9052 -1686.3789 0.0000 11375.5462 7239.9968 33202.2015 301.0521 25962.2047 33269.5309 299.1929 PRESSURE: 108200 0 0 0 0 0 0 0 0 0 GPRESSURE: 108200 0 0 0 0 0 0 0 0 0 PRESSAVG: 108200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108200 0 0 0 0 0 0 0 0 0 ENERGY: 108200 3742.0960 6148.4176 5255.5670 1223.2196 -46.1856 -1707.6421 0.0000 11374.2598 7291.3393 33281.0717 303.1870 25989.7324 33339.7172 300.6559 LDB: ============= START OF LOAD BALANCING ============== 2094.96 LDB: ============== END OF LOAD BALANCING =============== 2094.96 LDB: =============== DONE WITH MIGRATION ================ 2094.97 PRESSURE: 108300 0 0 0 0 0 0 0 0 0 GPRESSURE: 108300 0 0 0 0 0 0 0 0 0 PRESSAVG: 108300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108300 0 0 0 0 0 0 0 0 0 ENERGY: 108300 3735.9690 6244.1728 5222.0126 1225.4857 -46.7955 -1683.3909 0.0000 11388.5782 7100.2633 33186.2952 295.2417 26086.0319 33240.8027 301.0874 LDB: ============= START OF LOAD BALANCING ============== 2096.88 LDB: ============== END OF LOAD BALANCING =============== 2096.88 LDB: =============== DONE WITH MIGRATION ================ 2096.88 PRESSURE: 108400 0 0 0 0 0 0 0 0 0 GPRESSURE: 108400 0 0 0 0 0 0 0 0 0 PRESSAVG: 108400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108400 0 0 0 0 0 0 0 0 0 ENERGY: 108400 3646.9488 6202.5366 5243.5433 1197.3545 -44.7969 -1743.3010 0.0000 11379.5282 7255.8202 33137.6337 301.7100 25881.8135 33196.9453 299.4934 PRESSURE: 108500 0 0 0 0 0 0 0 0 0 GPRESSURE: 108500 0 0 0 0 0 0 0 0 0 PRESSAVG: 108500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108500 0 0 0 0 0 0 0 0 0 ENERGY: 108500 3801.8711 6173.6889 5226.4980 1218.9932 -46.0368 -1768.6396 0.0000 11385.5045 7144.0547 33135.9339 297.0626 25991.8792 33199.1185 297.7310 PRESSURE: 108600 0 0 0 0 0 0 0 0 0 GPRESSURE: 108600 0 0 0 0 0 0 0 0 0 PRESSAVG: 108600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108600 0 0 0 0 0 0 0 0 0 ENERGY: 108600 3744.8114 6158.1432 5210.6953 1233.0204 -44.8862 -1741.5742 0.0000 11387.7367 7163.2403 33111.1869 297.8604 25947.9466 33172.2215 298.8370 PRESSURE: 108700 0 0 0 0 0 0 0 0 0 GPRESSURE: 108700 0 0 0 0 0 0 0 0 0 PRESSAVG: 108700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108700 0 0 0 0 0 0 0 0 0 ENERGY: 108700 3749.3270 6194.3607 5177.1978 1237.6152 -44.5402 -1723.3543 0.0000 11391.2634 7128.8428 33110.7124 296.4301 25981.8696 33171.0216 297.6477 PRESSURE: 108800 0 0 0 0 0 0 0 0 0 GPRESSURE: 108800 0 0 0 0 0 0 0 0 0 PRESSAVG: 108800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108800 0 0 0 0 0 0 0 0 0 ENERGY: 108800 3735.2971 6121.8558 5252.7419 1224.2213 -46.2892 -1662.5016 0.0000 11383.1521 7125.4651 33133.9425 296.2896 26008.4774 33188.8730 297.8963 PRESSURE: 108900 0 0 0 0 0 0 0 0 0 GPRESSURE: 108900 0 0 0 0 0 0 0 0 0 PRESSAVG: 108900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108900 0 0 0 0 0 0 0 0 0 ENERGY: 108900 3829.1024 6025.3418 5233.6101 1242.1051 -45.5455 -1705.2929 0.0000 11379.1041 7206.1018 33164.5268 299.6427 25958.4250 33221.8545 298.6162 PRESSURE: 109000 0 0 0 0 0 0 0 0 0 GPRESSURE: 109000 0 0 0 0 0 0 0 0 0 PRESSAVG: 109000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109000 0 0 0 0 0 0 0 0 0 TIMING: 109000 CPU: 2098.64, 0.0189778/step Wall: 2108.18, 0.0191412/step, 2.08958 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 3753.5331 6167.5458 5270.6130 1214.0815 -44.2728 -1721.7401 0.0000 11382.2505 7123.5522 33145.5631 296.2101 26022.0109 33205.8372 298.9369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109100 0 0 0 0 0 0 0 0 0 GPRESSURE: 109100 0 0 0 0 0 0 0 0 0 PRESSAVG: 109100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109100 0 0 0 0 0 0 0 0 0 ENERGY: 109100 3827.6489 6078.2780 5259.8301 1265.1298 -44.1764 -1704.5842 0.0000 11381.5065 7123.8475 33187.4803 296.2224 26063.6328 33246.2599 298.4730 PRESSURE: 109200 0 0 0 0 0 0 0 0 0 GPRESSURE: 109200 0 0 0 0 0 0 0 0 0 PRESSAVG: 109200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109200 0 0 0 0 0 0 0 0 0 ENERGY: 109200 3718.8773 6207.0987 5214.7599 1229.8189 -46.1404 -1713.6001 0.0000 11381.3198 7237.6867 33229.8208 300.9560 25992.1341 33288.9646 300.3761 PRESSURE: 109300 0 0 0 0 0 0 0 0 0 GPRESSURE: 109300 0 0 0 0 0 0 0 0 0 PRESSAVG: 109300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109300 0 0 0 0 0 0 0 0 0 ENERGY: 109300 3754.7450 6096.8769 5211.7547 1251.7674 -48.0550 -1655.7093 0.0000 11379.0563 7263.4112 33253.8472 302.0257 25990.4360 33308.1249 300.8091 PRESSURE: 109400 0 0 0 0 0 0 0 0 0 GPRESSURE: 109400 0 0 0 0 0 0 0 0 0 PRESSAVG: 109400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109400 0 0 0 0 0 0 0 0 0 ENERGY: 109400 3748.3408 6220.5643 5225.0418 1245.5079 -47.3049 -1679.4551 0.0000 11381.7687 7212.4022 33306.8657 299.9046 26094.4635 33363.0119 301.7532 PRESSURE: 109500 0 0 0 0 0 0 0 0 0 GPRESSURE: 109500 0 0 0 0 0 0 0 0 0 PRESSAVG: 109500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109500 0 0 0 0 0 0 0 0 0 ENERGY: 109500 3801.5940 6145.3070 5224.4051 1243.9834 -47.4494 -1674.9976 0.0000 11381.7462 7197.8793 33272.4680 299.3007 26074.5887 33332.3337 301.9698 PRESSURE: 109600 0 0 0 0 0 0 0 0 0 GPRESSURE: 109600 0 0 0 0 0 0 0 0 0 PRESSAVG: 109600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109600 0 0 0 0 0 0 0 0 0 ENERGY: 109600 3758.5024 6254.6535 5173.0919 1212.8095 -46.1476 -1697.1540 0.0000 11384.2750 7136.1141 33176.1448 296.7324 26040.0307 33245.4667 299.9360 PRESSURE: 109700 0 0 0 0 0 0 0 0 0 GPRESSURE: 109700 0 0 0 0 0 0 0 0 0 PRESSAVG: 109700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109700 0 0 0 0 0 0 0 0 0 ENERGY: 109700 3810.1292 6155.0970 5221.6209 1232.2535 -46.7293 -1698.6083 0.0000 11390.3051 7103.2972 33167.3652 295.3679 26064.0680 33230.0072 299.2926 PRESSURE: 109800 0 0 0 0 0 0 0 0 0 GPRESSURE: 109800 0 0 0 0 0 0 0 0 0 PRESSAVG: 109800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109800 0 0 0 0 0 0 0 0 0 ENERGY: 109800 3813.9263 6233.8622 5202.9817 1228.6018 -46.2415 -1769.9891 0.0000 11393.8538 7028.2766 33085.2718 292.2484 26056.9951 33141.5105 298.3079 PRESSURE: 109900 0 0 0 0 0 0 0 0 0 GPRESSURE: 109900 0 0 0 0 0 0 0 0 0 PRESSAVG: 109900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109900 0 0 0 0 0 0 0 0 0 ENERGY: 109900 3744.3089 6160.2146 5207.6137 1165.5508 -46.0272 -1682.9419 0.0000 11397.9681 7213.1572 33159.8442 299.9360 25946.6871 33220.4613 298.1340 PRESSURE: 110000 0 0 0 0 0 0 0 0 0 GPRESSURE: 110000 0 0 0 0 0 0 0 0 0 PRESSAVG: 110000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110000 0 0 0 0 0 0 0 0 0 TIMING: 110000 CPU: 2117.61, 0.0189735/step Wall: 2127.22, 0.0190407/step, 2.07332 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 3757.9834 6107.0999 5200.8340 1254.9584 -45.6834 -1703.4592 0.0000 11385.7293 7227.4328 33184.8952 300.5296 25957.4624 33242.6871 298.9109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110100 0 0 0 0 0 0 0 0 0 GPRESSURE: 110100 0 0 0 0 0 0 0 0 0 PRESSAVG: 110100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110100 0 0 0 0 0 0 0 0 0 ENERGY: 110100 3747.5299 6100.9818 5201.0267 1210.4084 -48.4632 -1646.8844 0.0000 11394.0385 7235.1293 33193.7672 300.8497 25958.6379 33253.5747 299.1508 PRESSURE: 110200 0 0 0 0 0 0 0 0 0 GPRESSURE: 110200 0 0 0 0 0 0 0 0 0 PRESSAVG: 110200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110200 0 0 0 0 0 0 0 0 0 ENERGY: 110200 3825.6347 6049.1220 5204.4721 1227.3546 -46.5947 -1653.3302 0.0000 11393.8581 7166.8003 33167.3170 298.0084 26000.5167 33224.9576 299.2503 PRESSURE: 110300 0 0 0 0 0 0 0 0 0 GPRESSURE: 110300 0 0 0 0 0 0 0 0 0 PRESSAVG: 110300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110300 0 0 0 0 0 0 0 0 0 ENERGY: 110300 3806.4556 6206.5000 5243.2139 1193.4052 -47.7033 -1695.9136 0.0000 11394.3365 7244.5776 33344.8719 301.2425 26100.2943 33406.8653 300.3707 PRESSURE: 110400 0 0 0 0 0 0 0 0 0 GPRESSURE: 110400 0 0 0 0 0 0 0 0 0 PRESSAVG: 110400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110400 0 0 0 0 0 0 0 0 0 ENERGY: 110400 3754.1666 6177.3149 5236.6577 1254.9680 -45.5582 -1719.5395 0.0000 11396.9167 7247.8328 33302.7589 301.3779 26054.9261 33363.1125 301.9948 PRESSURE: 110500 0 0 0 0 0 0 0 0 0 GPRESSURE: 110500 0 0 0 0 0 0 0 0 0 PRESSAVG: 110500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110500 0 0 0 0 0 0 0 0 0 ENERGY: 110500 3737.6349 6204.5471 5215.4127 1241.0933 -45.4175 -1718.3541 0.0000 11389.8215 7311.8464 33336.5844 304.0397 26024.7380 33398.3914 300.7190 PRESSURE: 110600 0 0 0 0 0 0 0 0 0 GPRESSURE: 110600 0 0 0 0 0 0 0 0 0 PRESSAVG: 110600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110600 0 0 0 0 0 0 0 0 0 ENERGY: 110600 3768.8815 6128.5131 5264.3026 1294.7606 -47.2912 -1720.8814 0.0000 11395.3176 7188.9372 33272.5399 298.9289 26083.6027 33336.6819 302.2108 PRESSURE: 110700 0 0 0 0 0 0 0 0 0 GPRESSURE: 110700 0 0 0 0 0 0 0 0 0 PRESSAVG: 110700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110700 0 0 0 0 0 0 0 0 0 ENERGY: 110700 3760.0375 6199.8206 5225.3582 1241.2549 -47.8702 -1723.3649 0.0000 11392.5197 7250.0762 33297.8321 301.4712 26047.7558 33358.2009 300.7453 PRESSURE: 110800 0 0 0 0 0 0 0 0 0 GPRESSURE: 110800 0 0 0 0 0 0 0 0 0 PRESSAVG: 110800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110800 0 0 0 0 0 0 0 0 0 ENERGY: 110800 3738.8871 6073.8736 5228.9992 1270.5997 -47.4931 -1665.1627 0.0000 11385.4612 7173.5959 33158.7609 298.2910 25985.1650 33226.1368 300.9522 PRESSURE: 110900 0 0 0 0 0 0 0 0 0 GPRESSURE: 110900 0 0 0 0 0 0 0 0 0 PRESSAVG: 110900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110900 0 0 0 0 0 0 0 0 0 ENERGY: 110900 3769.7486 6124.8270 5231.9614 1238.2365 -48.4487 -1682.8231 0.0000 11382.1172 7163.6912 33179.3103 297.8791 26015.6190 33237.7371 298.3286 PRESSURE: 111000 0 0 0 0 0 0 0 0 0 GPRESSURE: 111000 0 0 0 0 0 0 0 0 0 PRESSAVG: 111000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111000 0 0 0 0 0 0 0 0 0 TIMING: 111000 CPU: 2136.57, 0.0189579/step Wall: 2146.25, 0.0190246/step, 2.06628 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 3666.7148 6150.4060 5242.3531 1219.1572 -46.9710 -1669.3788 0.0000 11381.0671 7215.1655 33158.5139 300.0195 25943.3484 33224.7684 298.5651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111100 0 0 0 0 0 0 0 0 0 GPRESSURE: 111100 0 0 0 0 0 0 0 0 0 PRESSAVG: 111100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111100 0 0 0 0 0 0 0 0 0 ENERGY: 111100 3746.5812 6091.5187 5177.3518 1245.6145 -47.7306 -1686.0227 0.0000 11391.2603 7157.8476 33076.4208 297.6362 25918.5732 33136.8920 298.7606 PRESSURE: 111200 0 0 0 0 0 0 0 0 0 GPRESSURE: 111200 0 0 0 0 0 0 0 0 0 PRESSAVG: 111200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111200 0 0 0 0 0 0 0 0 0 ENERGY: 111200 3688.2241 6066.9038 5258.1331 1245.9674 -47.5087 -1678.4901 0.0000 11384.3365 7090.8967 33008.4628 294.8522 25917.5661 33066.2100 296.4072 PRESSURE: 111300 0 0 0 0 0 0 0 0 0 GPRESSURE: 111300 0 0 0 0 0 0 0 0 0 PRESSAVG: 111300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111300 0 0 0 0 0 0 0 0 0 ENERGY: 111300 3724.2206 6087.0988 5205.7784 1251.8419 -47.9457 -1722.1965 0.0000 11383.5699 7128.6793 33011.0467 296.4233 25882.3674 33074.0995 295.8705 PRESSURE: 111400 0 0 0 0 0 0 0 0 0 GPRESSURE: 111400 0 0 0 0 0 0 0 0 0 PRESSAVG: 111400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111400 0 0 0 0 0 0 0 0 0 ENERGY: 111400 3723.8924 6122.4701 5212.4102 1211.6165 -49.2616 -1771.4934 0.0000 11382.3486 7194.9631 33026.9459 299.1795 25831.9828 33086.2545 295.9649 PRESSURE: 111500 0 0 0 0 0 0 0 0 0 GPRESSURE: 111500 0 0 0 0 0 0 0 0 0 PRESSAVG: 111500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111500 0 0 0 0 0 0 0 0 0 ENERGY: 111500 3744.6532 6114.6968 5256.4751 1226.4323 -47.7384 -1732.9456 0.0000 11387.8235 7149.6941 33099.0910 297.2971 25949.3969 33163.1311 297.2597 PRESSURE: 111600 0 0 0 0 0 0 0 0 0 GPRESSURE: 111600 0 0 0 0 0 0 0 0 0 PRESSAVG: 111600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111600 0 0 0 0 0 0 0 0 0 ENERGY: 111600 3802.2606 6131.6918 5225.2264 1192.7182 -46.2599 -1707.3666 0.0000 11397.2979 7124.7049 33120.2735 296.2580 25995.5685 33182.1417 298.6445 PRESSURE: 111700 0 0 0 0 0 0 0 0 0 GPRESSURE: 111700 0 0 0 0 0 0 0 0 0 PRESSAVG: 111700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111700 0 0 0 0 0 0 0 0 0 ENERGY: 111700 3697.1578 6126.7745 5212.1360 1242.2110 -45.4913 -1677.3207 0.0000 11393.8564 7175.6580 33124.9818 298.3767 25949.3238 33177.8440 297.1986 PRESSURE: 111800 0 0 0 0 0 0 0 0 0 GPRESSURE: 111800 0 0 0 0 0 0 0 0 0 PRESSAVG: 111800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111800 0 0 0 0 0 0 0 0 0 ENERGY: 111800 3730.6255 6117.9577 5227.2755 1257.6849 -47.1328 -1770.2597 0.0000 11393.4455 7179.6677 33089.2644 298.5435 25909.5967 33156.7771 298.5931 PRESSURE: 111900 0 0 0 0 0 0 0 0 0 GPRESSURE: 111900 0 0 0 0 0 0 0 0 0 PRESSAVG: 111900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111900 0 0 0 0 0 0 0 0 0 ENERGY: 111900 3708.5829 6241.8881 5214.4073 1272.6696 -46.7094 -1700.2980 0.0000 11381.2962 7098.6224 33170.4591 295.1735 26071.8367 33232.7793 298.2293 PRESSURE: 112000 0 0 0 0 0 0 0 0 0 GPRESSURE: 112000 0 0 0 0 0 0 0 0 0 PRESSAVG: 112000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112000 0 0 0 0 0 0 0 0 0 TIMING: 112000 CPU: 2155.56, 0.0189836/step Wall: 2165.46, 0.0192084/step, 2.08091 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 3805.5967 6181.6104 5214.0648 1241.1027 -47.8085 -1768.9397 0.0000 11375.7093 7141.3659 33142.7017 296.9508 26001.3357 33201.6661 299.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112100 0 0 0 0 0 0 0 0 0 GPRESSURE: 112100 0 0 0 0 0 0 0 0 0 PRESSAVG: 112100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112100 0 0 0 0 0 0 0 0 0 ENERGY: 112100 3786.3172 6097.3300 5226.4719 1226.0338 -49.1791 -1740.0774 0.0000 11377.5760 7179.0725 33103.5449 298.5187 25924.4723 33162.5150 298.5287 PRESSURE: 112200 0 0 0 0 0 0 0 0 0 GPRESSURE: 112200 0 0 0 0 0 0 0 0 0 PRESSAVG: 112200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112200 0 0 0 0 0 0 0 0 0 ENERGY: 112200 3747.0445 6146.1553 5239.7008 1237.9032 -47.7623 -1729.1161 0.0000 11385.3885 7112.4547 33091.7688 295.7486 25979.3140 33147.6367 298.9689 LDB: ============= START OF LOAD BALANCING ============== 2171.31 LDB: ============== END OF LOAD BALANCING =============== 2171.31 LDB: =============== DONE WITH MIGRATION ================ 2171.31 PRESSURE: 112300 0 0 0 0 0 0 0 0 0 GPRESSURE: 112300 0 0 0 0 0 0 0 0 0 PRESSAVG: 112300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112300 0 0 0 0 0 0 0 0 0 ENERGY: 112300 3800.0330 6178.7402 5204.4417 1225.2649 -47.4420 -1793.5560 0.0000 11391.0454 7217.1488 33175.6760 300.1020 25958.5273 33233.9017 298.4336 LDB: ============= START OF LOAD BALANCING ============== 2173.23 LDB: ============== END OF LOAD BALANCING =============== 2173.23 LDB: =============== DONE WITH MIGRATION ================ 2173.23 PRESSURE: 112400 0 0 0 0 0 0 0 0 0 GPRESSURE: 112400 0 0 0 0 0 0 0 0 0 PRESSAVG: 112400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112400 0 0 0 0 0 0 0 0 0 ENERGY: 112400 3733.8812 6113.7652 5263.0450 1250.7772 -47.1263 -1716.4063 0.0000 11386.2969 7249.6386 33233.8715 301.4530 25984.2329 33296.1535 300.0443 PRESSURE: 112500 0 0 0 0 0 0 0 0 0 GPRESSURE: 112500 0 0 0 0 0 0 0 0 0 PRESSAVG: 112500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112500 0 0 0 0 0 0 0 0 0 ENERGY: 112500 3775.2075 6193.1194 5218.0306 1225.6064 -47.9469 -1736.3166 0.0000 11386.4200 7277.2874 33291.4079 302.6027 26014.1205 33345.7922 302.3999 PRESSURE: 112600 0 0 0 0 0 0 0 0 0 GPRESSURE: 112600 0 0 0 0 0 0 0 0 0 PRESSAVG: 112600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112600 0 0 0 0 0 0 0 0 0 ENERGY: 112600 3751.2857 6086.0520 5257.6162 1237.5936 -50.0572 -1675.5444 0.0000 11395.4332 7253.2591 33255.6381 301.6035 26002.3791 33317.0323 300.7162 PRESSURE: 112700 0 0 0 0 0 0 0 0 0 GPRESSURE: 112700 0 0 0 0 0 0 0 0 0 PRESSAVG: 112700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112700 0 0 0 0 0 0 0 0 0 ENERGY: 112700 3816.1706 6087.1438 5246.5839 1261.1036 -47.6697 -1760.6981 0.0000 11400.8974 7182.7262 33186.2578 298.6707 26003.5315 33255.8753 299.9764 PRESSURE: 112800 0 0 0 0 0 0 0 0 0 GPRESSURE: 112800 0 0 0 0 0 0 0 0 0 PRESSAVG: 112800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112800 0 0 0 0 0 0 0 0 0 ENERGY: 112800 3680.4926 6126.3274 5247.0512 1223.9272 -48.8547 -1677.0345 0.0000 11384.1382 7309.5168 33245.5642 303.9428 25936.0474 33309.5000 300.1577 PRESSURE: 112900 0 0 0 0 0 0 0 0 0 GPRESSURE: 112900 0 0 0 0 0 0 0 0 0 PRESSAVG: 112900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112900 0 0 0 0 0 0 0 0 0 ENERGY: 112900 3772.7576 6126.1565 5198.5327 1244.6573 -48.8643 -1731.3231 0.0000 11386.0102 7197.8594 33145.7863 299.2999 25947.9269 33206.2649 299.8074 PRESSURE: 113000 0 0 0 0 0 0 0 0 0 GPRESSURE: 113000 0 0 0 0 0 0 0 0 0 PRESSAVG: 113000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113000 0 0 0 0 0 0 0 0 0 TIMING: 113000 CPU: 2174.55, 0.018989/step Wall: 2184.58, 0.0191178/step, 2.06579 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 3702.1723 6062.2828 5158.5584 1281.7076 -47.6212 -1724.4407 0.0000 11378.6478 7179.3705 32990.6775 298.5311 25811.3070 33053.3752 296.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113100 0 0 0 0 0 0 0 0 0 GPRESSURE: 113100 0 0 0 0 0 0 0 0 0 PRESSAVG: 113100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113100 0 0 0 0 0 0 0 0 0 ENERGY: 113100 3817.6978 5983.4102 5200.7265 1286.7462 -46.5708 -1749.9522 0.0000 11375.2757 7117.0924 32984.4258 295.9415 25867.3334 33053.7439 295.7799 PRESSURE: 113200 0 0 0 0 0 0 0 0 0 GPRESSURE: 113200 0 0 0 0 0 0 0 0 0 PRESSAVG: 113200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113200 0 0 0 0 0 0 0 0 0 ENERGY: 113200 3799.5823 6104.1947 5214.7663 1197.5053 -46.4724 -1726.3110 0.0000 11366.9471 7090.0103 33000.2227 294.8154 25910.2124 33060.2838 296.2232 PRESSURE: 113300 0 0 0 0 0 0 0 0 0 GPRESSURE: 113300 0 0 0 0 0 0 0 0 0 PRESSAVG: 113300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113300 0 0 0 0 0 0 0 0 0 ENERGY: 113300 3774.6169 6173.8496 5225.4584 1190.6991 -46.3063 -1753.1436 0.0000 11366.9101 7098.5067 33030.5910 295.1687 25932.0843 33092.1550 296.6705 PRESSURE: 113400 0 0 0 0 0 0 0 0 0 GPRESSURE: 113400 0 0 0 0 0 0 0 0 0 PRESSAVG: 113400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113400 0 0 0 0 0 0 0 0 0 ENERGY: 113400 3713.9834 6162.8986 5184.5504 1252.2552 -46.0133 -1669.5270 0.0000 11373.3863 7144.9837 33116.5173 297.1013 25971.5336 33177.2565 297.7057 PRESSURE: 113500 0 0 0 0 0 0 0 0 0 GPRESSURE: 113500 0 0 0 0 0 0 0 0 0 PRESSAVG: 113500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113500 0 0 0 0 0 0 0 0 0 ENERGY: 113500 3720.3720 6213.7094 5214.9635 1193.4839 -44.7296 -1721.1562 0.0000 11377.9777 7134.2400 33088.8608 296.6545 25954.6208 33153.0528 297.9964 PRESSURE: 113600 0 0 0 0 0 0 0 0 0 GPRESSURE: 113600 0 0 0 0 0 0 0 0 0 PRESSAVG: 113600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113600 0 0 0 0 0 0 0 0 0 ENERGY: 113600 3743.9846 6144.8185 5181.4652 1198.4962 -45.9697 -1720.9065 0.0000 11373.7784 7253.5787 33129.2456 301.6168 25875.6669 33188.4983 298.1655 PRESSURE: 113700 0 0 0 0 0 0 0 0 0 GPRESSURE: 113700 0 0 0 0 0 0 0 0 0 PRESSAVG: 113700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113700 0 0 0 0 0 0 0 0 0 ENERGY: 113700 3823.8659 6042.6360 5199.6548 1270.0797 -44.7650 -1707.0805 0.0000 11364.6228 7196.6838 33145.6975 299.2510 25949.0137 33206.1249 299.4536 PRESSURE: 113800 0 0 0 0 0 0 0 0 0 GPRESSURE: 113800 0 0 0 0 0 0 0 0 0 PRESSAVG: 113800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113800 0 0 0 0 0 0 0 0 0 ENERGY: 113800 3696.4355 6243.9914 5192.6933 1234.0058 -45.4393 -1677.6637 0.0000 11370.9625 7178.1383 33193.1238 298.4799 26014.9854 33259.8499 300.3037 PRESSURE: 113900 0 0 0 0 0 0 0 0 0 GPRESSURE: 113900 0 0 0 0 0 0 0 0 0 PRESSAVG: 113900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113900 0 0 0 0 0 0 0 0 0 ENERGY: 113900 3675.4487 6214.9125 5239.6449 1240.3956 -43.2324 -1735.6649 0.0000 11381.3585 7172.9579 33145.8210 298.2645 25972.8631 33210.9070 298.9229 PRESSURE: 114000 0 0 0 0 0 0 0 0 0 GPRESSURE: 114000 0 0 0 0 0 0 0 0 0 PRESSAVG: 114000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114000 0 0 0 0 0 0 0 0 0 TIMING: 114000 CPU: 2193.56, 0.0190109/step Wall: 2203.66, 0.0190825/step, 2.05667 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 3718.3201 6213.3663 5190.2947 1175.4040 -44.3818 -1703.6204 0.0000 11384.3237 7077.4757 33011.1822 294.2941 25933.7065 33067.4723 297.9231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 114100 0 0 0 0 0 0 0 0 0 GPRESSURE: 114100 0 0 0 0 0 0 0 0 0 PRESSAVG: 114100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114100 0 0 0 0 0 0 0 0 0 ENERGY: 114100 3708.2656 6075.4972 5230.5261 1228.9716 -47.1277 -1759.7054 0.0000 11382.9171 7229.5426 33048.8872 300.6174 25819.3446 33112.4985 296.1626 PRESSURE: 114200 0 0 0 0 0 0 0 0 0 GPRESSURE: 114200 0 0 0 0 0 0 0 0 0 PRESSAVG: 114200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114200 0 0 0 0 0 0 0 0 0 ENERGY: 114200 3748.6793 6173.6695 5157.9677 1194.6744 -48.4719 -1685.7665 0.0000 11368.8989 7138.8213 33048.4727 296.8450 25909.6515 33107.9519 297.2850 PRESSURE: 114300 0 0 0 0 0 0 0 0 0 GPRESSURE: 114300 0 0 0 0 0 0 0 0 0 PRESSAVG: 114300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114300 0 0 0 0 0 0 0 0 0 ENERGY: 114300 3720.5299 6179.8111 5236.2800 1193.4444 -47.7557 -1747.4481 0.0000 11363.3356 7044.6898 32942.8869 292.9309 25898.1971 33003.2037 297.4894 PRESSURE: 114400 0 0 0 0 0 0 0 0 0 GPRESSURE: 114400 0 0 0 0 0 0 0 0 0 PRESSAVG: 114400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114400 0 0 0 0 0 0 0 0 0 ENERGY: 114400 3706.8966 6079.1254 5281.1302 1240.7478 -44.8877 -1753.3608 0.0000 11359.4266 7110.5326 32979.6107 295.6687 25869.0781 33043.6972 294.8040 PRESSURE: 114500 0 0 0 0 0 0 0 0 0 GPRESSURE: 114500 0 0 0 0 0 0 0 0 0 PRESSAVG: 114500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114500 0 0 0 0 0 0 0 0 0 ENERGY: 114500 3767.3791 6161.5428 5209.7916 1202.2438 -45.5406 -1744.8098 0.0000 11368.9624 7069.5250 32989.0944 293.9635 25919.5694 33049.6240 295.1144 PRESSURE: 114600 0 0 0 0 0 0 0 0 0 GPRESSURE: 114600 0 0 0 0 0 0 0 0 0 PRESSAVG: 114600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114600 0 0 0 0 0 0 0 0 0 ENERGY: 114600 3697.9980 6078.2167 5230.0049 1268.8906 -46.6054 -1727.4023 0.0000 11368.5592 7098.4705 32968.1321 295.1671 25869.6616 33028.8575 295.4699 PRESSURE: 114700 0 0 0 0 0 0 0 0 0 GPRESSURE: 114700 0 0 0 0 0 0 0 0 0 PRESSAVG: 114700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114700 0 0 0 0 0 0 0 0 0 ENERGY: 114700 3623.0393 6101.1257 5272.1262 1246.5097 -47.0424 -1694.0466 0.0000 11367.2442 7171.1120 33040.0682 298.1877 25868.9561 33101.9822 295.6317 PRESSURE: 114800 0 0 0 0 0 0 0 0 0 GPRESSURE: 114800 0 0 0 0 0 0 0 0 0 PRESSAVG: 114800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114800 0 0 0 0 0 0 0 0 0 ENERGY: 114800 3694.6083 6085.4824 5209.9748 1233.7375 -49.5682 -1681.3179 0.0000 11369.8015 7194.8365 33057.5548 299.1742 25862.7184 33117.1654 297.5930 PRESSURE: 114900 0 0 0 0 0 0 0 0 0 GPRESSURE: 114900 0 0 0 0 0 0 0 0 0 PRESSAVG: 114900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114900 0 0 0 0 0 0 0 0 0 ENERGY: 114900 3778.0167 6063.4617 5227.5957 1278.1931 -48.8263 -1669.0395 0.0000 11372.5973 7062.2656 33064.2643 293.6617 26001.9987 33123.3295 296.6177 PRESSURE: 115000 0 0 0 0 0 0 0 0 0 GPRESSURE: 115000 0 0 0 0 0 0 0 0 0 PRESSAVG: 115000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115000 0 0 0 0 0 0 0 0 0 TIMING: 115000 CPU: 2212.55, 0.0189983/step Wall: 2222.72, 0.0190646/step, 2.04945 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 3716.8437 6147.8016 5185.5433 1289.7816 -48.4106 -1742.5250 0.0000 11380.5298 7241.2643 33170.8288 301.1048 25929.5645 33237.4410 298.7137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115100 0 0 0 0 0 0 0 0 0 GPRESSURE: 115100 0 0 0 0 0 0 0 0 0 PRESSAVG: 115100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115100 0 0 0 0 0 0 0 0 0 ENERGY: 115100 3779.3005 6075.7429 5168.1752 1270.4011 -48.8206 -1711.3980 0.0000 11376.1047 7214.7926 33124.2985 300.0040 25909.5059 33190.8214 299.4532 PRESSURE: 115200 0 0 0 0 0 0 0 0 0 GPRESSURE: 115200 0 0 0 0 0 0 0 0 0 PRESSAVG: 115200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115200 0 0 0 0 0 0 0 0 0 ENERGY: 115200 3673.5148 6137.7376 5216.7138 1250.3606 -48.3582 -1761.6675 0.0000 11375.9322 7187.9463 33032.1795 298.8877 25844.2332 33095.6567 297.9790 PRESSURE: 115300 0 0 0 0 0 0 0 0 0 GPRESSURE: 115300 0 0 0 0 0 0 0 0 0 PRESSAVG: 115300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115300 0 0 0 0 0 0 0 0 0 ENERGY: 115300 3657.7925 6004.3625 5226.6801 1265.8890 -47.4712 -1729.9267 0.0000 11372.1698 7196.6707 32946.1667 299.2505 25749.4960 33011.1790 295.6220 PRESSURE: 115400 0 0 0 0 0 0 0 0 0 GPRESSURE: 115400 0 0 0 0 0 0 0 0 0 PRESSAVG: 115400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115400 0 0 0 0 0 0 0 0 0 ENERGY: 115400 3791.6579 6065.0642 5246.7786 1232.5891 -47.3560 -1770.0659 0.0000 11378.5268 7098.9567 32996.1515 295.1874 25897.1947 33062.6421 295.1798 PRESSURE: 115500 0 0 0 0 0 0 0 0 0 GPRESSURE: 115500 0 0 0 0 0 0 0 0 0 PRESSAVG: 115500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115500 0 0 0 0 0 0 0 0 0 ENERGY: 115500 3724.5015 6085.0769 5248.1246 1233.1228 -47.8602 -1735.7346 0.0000 11376.2880 7108.1337 32991.6527 295.5690 25883.5190 33053.9862 295.4798 PRESSURE: 115600 0 0 0 0 0 0 0 0 0 GPRESSURE: 115600 0 0 0 0 0 0 0 0 0 PRESSAVG: 115600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115600 0 0 0 0 0 0 0 0 0 ENERGY: 115600 3703.1849 6092.7217 5264.7972 1263.5196 -46.3500 -1748.7570 0.0000 11375.7610 7176.8667 33081.7442 298.4270 25904.8775 33150.9588 296.9613 PRESSURE: 115700 0 0 0 0 0 0 0 0 0 GPRESSURE: 115700 0 0 0 0 0 0 0 0 0 PRESSAVG: 115700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115700 0 0 0 0 0 0 0 0 0 ENERGY: 115700 3748.6872 6023.8458 5238.8453 1251.5543 -46.0180 -1673.8963 0.0000 11373.7869 7261.8894 33178.6946 301.9624 25916.8053 33241.8355 299.3861 PRESSURE: 115800 0 0 0 0 0 0 0 0 0 GPRESSURE: 115800 0 0 0 0 0 0 0 0 0 PRESSAVG: 115800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115800 0 0 0 0 0 0 0 0 0 ENERGY: 115800 3731.8821 6121.3685 5228.8568 1241.7404 -47.3063 -1651.3136 0.0000 11381.2524 7241.4167 33247.8969 301.1111 26006.4802 33307.2292 300.0574 PRESSURE: 115900 0 0 0 0 0 0 0 0 0 GPRESSURE: 115900 0 0 0 0 0 0 0 0 0 PRESSAVG: 115900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115900 0 0 0 0 0 0 0 0 0 ENERGY: 115900 3759.2624 6107.5816 5222.1553 1253.0844 -47.6098 -1734.5189 0.0000 11378.7913 7285.2337 33223.9801 302.9331 25938.7463 33287.5128 300.7401 PRESSURE: 116000 0 0 0 0 0 0 0 0 0 GPRESSURE: 116000 0 0 0 0 0 0 0 0 0 PRESSAVG: 116000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116000 0 0 0 0 0 0 0 0 0 TIMING: 116000 CPU: 2231.58, 0.0190244/step Wall: 2241.93, 0.0192099/step, 2.05972 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 3751.8028 6216.0133 5189.4710 1222.3554 -47.6818 -1721.6999 0.0000 11373.1850 7207.5979 33191.0437 299.7049 25983.4458 33258.8512 301.2218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116100 0 0 0 0 0 0 0 0 0 GPRESSURE: 116100 0 0 0 0 0 0 0 0 0 PRESSAVG: 116100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116100 0 0 0 0 0 0 0 0 0 ENERGY: 116100 3756.9643 6160.8919 5247.1940 1235.2257 -46.6508 -1736.1473 0.0000 11370.2677 7191.8236 33179.5690 299.0489 25987.7455 33245.4337 300.4631 PRESSURE: 116200 0 0 0 0 0 0 0 0 0 GPRESSURE: 116200 0 0 0 0 0 0 0 0 0 PRESSAVG: 116200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116200 0 0 0 0 0 0 0 0 0 ENERGY: 116200 3749.9831 6151.2990 5162.1363 1234.1297 -43.4999 -1721.2650 0.0000 11377.5795 7216.2902 33126.6529 300.0663 25910.3627 33187.3974 301.1587 LDB: ============= START OF LOAD BALANCING ============== 2247.79 LDB: ============== END OF LOAD BALANCING =============== 2247.8 LDB: =============== DONE WITH MIGRATION ================ 2247.8 PRESSURE: 116300 0 0 0 0 0 0 0 0 0 GPRESSURE: 116300 0 0 0 0 0 0 0 0 0 PRESSAVG: 116300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116300 0 0 0 0 0 0 0 0 0 ENERGY: 116300 3761.7746 6220.0947 5189.1137 1219.2552 -44.1217 -1762.5169 0.0000 11391.1336 7175.7822 33150.5154 298.3819 25974.7332 33207.0096 298.3964 LDB: ============= START OF LOAD BALANCING ============== 2249.74 LDB: ============== END OF LOAD BALANCING =============== 2249.79 LDB: =============== DONE WITH MIGRATION ================ 2249.8 PRESSURE: 116400 0 0 0 0 0 0 0 0 0 GPRESSURE: 116400 0 0 0 0 0 0 0 0 0 PRESSAVG: 116400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116400 0 0 0 0 0 0 0 0 0 ENERGY: 116400 3734.8190 6061.9417 5197.2303 1221.5320 -43.8897 -1681.7046 0.0000 11381.2751 7240.8583 33112.0621 301.0879 25871.2039 33172.2663 297.8256 PRESSURE: 116500 0 0 0 0 0 0 0 0 0 GPRESSURE: 116500 0 0 0 0 0 0 0 0 0 PRESSAVG: 116500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116500 0 0 0 0 0 0 0 0 0 ENERGY: 116500 3805.1824 6090.5335 5167.1887 1247.5635 -44.3186 -1755.6191 0.0000 11373.7669 7278.9842 33163.2816 302.6732 25884.2974 33226.2147 299.4937 PRESSURE: 116600 0 0 0 0 0 0 0 0 0 GPRESSURE: 116600 0 0 0 0 0 0 0 0 0 PRESSAVG: 116600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116600 0 0 0 0 0 0 0 0 0 ENERGY: 116600 3764.6745 6190.6713 5188.8409 1234.3202 -46.4605 -1774.0418 0.0000 11376.5664 7191.2550 33125.8259 299.0253 25934.5709 33184.1425 300.0250 PRESSURE: 116700 0 0 0 0 0 0 0 0 0 GPRESSURE: 116700 0 0 0 0 0 0 0 0 0 PRESSAVG: 116700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116700 0 0 0 0 0 0 0 0 0 ENERGY: 116700 3769.0008 6079.4027 5198.4696 1291.6405 -45.7747 -1726.2933 0.0000 11379.9406 7079.4567 33025.8429 294.3765 25946.3861 33085.9020 298.3735 PRESSURE: 116800 0 0 0 0 0 0 0 0 0 GPRESSURE: 116800 0 0 0 0 0 0 0 0 0 PRESSAVG: 116800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116800 0 0 0 0 0 0 0 0 0 ENERGY: 116800 3735.1756 6069.6125 5199.6645 1251.4748 -46.6120 -1670.4535 0.0000 11381.6595 7119.2397 33039.7609 296.0308 25920.5212 33098.8026 296.2820 PRESSURE: 116900 0 0 0 0 0 0 0 0 0 GPRESSURE: 116900 0 0 0 0 0 0 0 0 0 PRESSAVG: 116900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116900 0 0 0 0 0 0 0 0 0 ENERGY: 116900 3819.0608 6153.0425 5174.1158 1215.0317 -47.5921 -1730.5689 0.0000 11391.3922 7133.2107 33107.6926 296.6117 25974.4819 33168.7142 298.2137 PRESSURE: 117000 0 0 0 0 0 0 0 0 0 GPRESSURE: 117000 0 0 0 0 0 0 0 0 0 PRESSAVG: 117000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117000 0 0 0 0 0 0 0 0 0 TIMING: 117000 CPU: 2250.63, 0.019051/step Wall: 2261.13, 0.0192018/step, 2.05352 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 3726.9163 6034.2020 5186.7908 1302.0684 -46.9927 -1668.0483 0.0000 11395.9446 7099.4833 33030.3644 295.2093 25930.8811 33084.2878 298.2887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117100 0 0 0 0 0 0 0 0 0 GPRESSURE: 117100 0 0 0 0 0 0 0 0 0 PRESSAVG: 117100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117100 0 0 0 0 0 0 0 0 0 ENERGY: 117100 3759.2608 6215.1760 5216.2250 1221.0445 -46.3910 -1764.1518 0.0000 11400.0735 7111.8069 33113.0440 295.7217 26001.2371 33176.2262 297.8505 PRESSURE: 117200 0 0 0 0 0 0 0 0 0 GPRESSURE: 117200 0 0 0 0 0 0 0 0 0 PRESSAVG: 117200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117200 0 0 0 0 0 0 0 0 0 ENERGY: 117200 3849.4158 6043.8167 5197.0369 1273.7462 -46.9843 -1726.5564 0.0000 11397.1649 7242.1951 33229.8349 301.1435 25987.6398 33286.0127 299.2128 PRESSURE: 117300 0 0 0 0 0 0 0 0 0 GPRESSURE: 117300 0 0 0 0 0 0 0 0 0 PRESSAVG: 117300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117300 0 0 0 0 0 0 0 0 0 ENERGY: 117300 3780.0459 6236.1330 5192.6041 1202.0184 -46.8342 -1753.7693 0.0000 11399.7428 7201.9420 33211.8826 299.4697 26009.9407 33274.8339 300.3492 PRESSURE: 117400 0 0 0 0 0 0 0 0 0 GPRESSURE: 117400 0 0 0 0 0 0 0 0 0 PRESSAVG: 117400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117400 0 0 0 0 0 0 0 0 0 ENERGY: 117400 3759.3222 6193.9547 5189.8060 1220.1224 -48.2664 -1736.9039 0.0000 11405.5418 7188.4454 33172.0222 298.9085 25983.5768 33229.3631 300.9537 PRESSURE: 117500 0 0 0 0 0 0 0 0 0 GPRESSURE: 117500 0 0 0 0 0 0 0 0 0 PRESSAVG: 117500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117500 0 0 0 0 0 0 0 0 0 ENERGY: 117500 3799.9677 6147.8300 5237.0533 1231.5181 -47.5708 -1746.1327 0.0000 11394.7653 7205.8630 33223.2939 299.6327 26017.4309 33278.9679 300.4303 PRESSURE: 117600 0 0 0 0 0 0 0 0 0 GPRESSURE: 117600 0 0 0 0 0 0 0 0 0 PRESSAVG: 117600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117600 0 0 0 0 0 0 0 0 0 ENERGY: 117600 3799.1388 6131.8366 5241.2061 1215.8377 -47.3022 -1714.5342 0.0000 11383.6931 7210.6767 33220.5526 299.8329 26009.8760 33279.8292 301.6266 PRESSURE: 117700 0 0 0 0 0 0 0 0 0 GPRESSURE: 117700 0 0 0 0 0 0 0 0 0 PRESSAVG: 117700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117700 0 0 0 0 0 0 0 0 0 ENERGY: 117700 3719.6815 6045.6035 5200.9806 1282.1143 -45.6877 -1756.5796 0.0000 11374.6359 7334.4626 33155.2111 304.9801 25820.7485 33222.7851 300.9519 PRESSURE: 117800 0 0 0 0 0 0 0 0 0 GPRESSURE: 117800 0 0 0 0 0 0 0 0 0 PRESSAVG: 117800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117800 0 0 0 0 0 0 0 0 0 ENERGY: 117800 3728.1741 6093.4808 5238.0311 1237.3794 -45.9813 -1658.4118 0.0000 11374.6339 7274.4055 33241.7117 302.4828 25967.3062 33304.2417 301.8220 PRESSURE: 117900 0 0 0 0 0 0 0 0 0 GPRESSURE: 117900 0 0 0 0 0 0 0 0 0 PRESSAVG: 117900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117900 0 0 0 0 0 0 0 0 0 ENERGY: 117900 3698.2762 6128.3735 5201.2565 1297.0810 -48.2692 -1752.6212 0.0000 11374.6724 7220.7563 33119.5254 300.2520 25898.7690 33182.0323 300.7313 PRESSURE: 118000 0 0 0 0 0 0 0 0 0 GPRESSURE: 118000 0 0 0 0 0 0 0 0 0 PRESSAVG: 118000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118000 0 0 0 0 0 0 0 0 0 TIMING: 118000 CPU: 2269.66, 0.0190261/step Wall: 2280.23, 0.0190907/step, 2.03634 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 3810.9687 6217.5325 5190.8376 1236.6508 -46.4963 -1763.8429 0.0000 11374.8319 7199.8313 33220.3136 299.3819 26020.4823 33276.3947 299.1699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118100 0 0 0 0 0 0 0 0 0 GPRESSURE: 118100 0 0 0 0 0 0 0 0 0 PRESSAVG: 118100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118100 0 0 0 0 0 0 0 0 0 ENERGY: 118100 3789.4359 6175.5017 5202.7129 1245.5287 -46.3089 -1680.5298 0.0000 11367.6664 7141.1626 33195.1695 296.9424 26054.0069 33258.2180 300.4705 PRESSURE: 118200 0 0 0 0 0 0 0 0 0 GPRESSURE: 118200 0 0 0 0 0 0 0 0 0 PRESSAVG: 118200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118200 0 0 0 0 0 0 0 0 0 ENERGY: 118200 3778.0537 6200.2358 5230.3598 1247.5108 -45.0070 -1723.6823 0.0000 11371.5041 7210.0337 33269.0086 299.8061 26058.9749 33327.4228 300.6407 PRESSURE: 118300 0 0 0 0 0 0 0 0 0 GPRESSURE: 118300 0 0 0 0 0 0 0 0 0 PRESSAVG: 118300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118300 0 0 0 0 0 0 0 0 0 ENERGY: 118300 3754.3512 6196.2806 5200.7723 1245.0789 -45.6773 -1758.7409 0.0000 11370.8269 7289.3499 33252.2417 303.1043 25962.8917 33311.1773 301.5983 PRESSURE: 118400 0 0 0 0 0 0 0 0 0 GPRESSURE: 118400 0 0 0 0 0 0 0 0 0 PRESSAVG: 118400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118400 0 0 0 0 0 0 0 0 0 ENERGY: 118400 3776.9599 6081.6396 5225.3922 1258.3716 -45.2006 -1657.0797 0.0000 11370.9746 7152.4406 33163.4981 297.4113 26011.0575 33224.5249 299.9939 PRESSURE: 118500 0 0 0 0 0 0 0 0 0 GPRESSURE: 118500 0 0 0 0 0 0 0 0 0 PRESSAVG: 118500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118500 0 0 0 0 0 0 0 0 0 ENERGY: 118500 3728.9358 6161.8084 5217.6106 1252.0735 -45.6740 -1746.7302 0.0000 11375.5900 7258.8268 33202.4410 301.8351 25943.6142 33265.9806 300.5627 PRESSURE: 118600 0 0 0 0 0 0 0 0 0 GPRESSURE: 118600 0 0 0 0 0 0 0 0 0 PRESSAVG: 118600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118600 0 0 0 0 0 0 0 0 0 ENERGY: 118600 3810.1767 6111.7669 5210.0121 1220.4719 -44.4627 -1712.6469 0.0000 11384.4362 7218.3383 33198.0924 300.1515 25979.7541 33261.9943 302.1325 PRESSURE: 118700 0 0 0 0 0 0 0 0 0 GPRESSURE: 118700 0 0 0 0 0 0 0 0 0 PRESSAVG: 118700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118700 0 0 0 0 0 0 0 0 0 ENERGY: 118700 3742.2560 6184.0908 5173.2912 1277.2555 -46.4082 -1751.8424 0.0000 11397.2883 7221.8518 33197.7832 300.2976 25975.9313 33261.2454 300.4256 PRESSURE: 118800 0 0 0 0 0 0 0 0 0 GPRESSURE: 118800 0 0 0 0 0 0 0 0 0 PRESSAVG: 118800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118800 0 0 0 0 0 0 0 0 0 ENERGY: 118800 3810.7227 6167.9210 5196.2251 1232.6606 -46.6442 -1728.4265 0.0000 11394.2195 7269.2250 33295.9032 302.2674 26026.6783 33361.4162 302.0052 PRESSURE: 118900 0 0 0 0 0 0 0 0 0 GPRESSURE: 118900 0 0 0 0 0 0 0 0 0 PRESSAVG: 118900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118900 0 0 0 0 0 0 0 0 0 ENERGY: 118900 3824.4657 6114.9922 5197.5825 1252.8028 -47.7594 -1728.3157 0.0000 11395.7842 7329.0778 33338.6301 304.7562 26009.5523 33401.8131 303.1176 PRESSURE: 119000 0 0 0 0 0 0 0 0 0 GPRESSURE: 119000 0 0 0 0 0 0 0 0 0 PRESSAVG: 119000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119000 0 0 0 0 0 0 0 0 0 TIMING: 119000 CPU: 2288.67, 0.0190152/step Wall: 2299.31, 0.0190805/step, 2.02995 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 3829.1253 6148.7266 5218.0455 1234.2658 -47.4302 -1753.2390 0.0000 11393.7958 7223.5126 33246.8025 300.3666 26023.2899 33311.7003 301.8008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119100 0 0 0 0 0 0 0 0 0 GPRESSURE: 119100 0 0 0 0 0 0 0 0 0 PRESSAVG: 119100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119100 0 0 0 0 0 0 0 0 0 ENERGY: 119100 3812.8358 6163.2243 5221.9635 1238.3421 -47.9068 -1774.6961 0.0000 11384.2439 7219.5474 33217.5540 300.2017 25998.0067 33286.8177 301.1794 PRESSURE: 119200 0 0 0 0 0 0 0 0 0 GPRESSURE: 119200 0 0 0 0 0 0 0 0 0 PRESSAVG: 119200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119200 0 0 0 0 0 0 0 0 0 ENERGY: 119200 3712.4318 6182.0266 5204.0748 1202.3796 -46.6606 -1703.2105 0.0000 11382.3184 7250.3961 33183.7562 301.4845 25933.3601 33252.2080 301.5325 PRESSURE: 119300 0 0 0 0 0 0 0 0 0 GPRESSURE: 119300 0 0 0 0 0 0 0 0 0 PRESSAVG: 119300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119300 0 0 0 0 0 0 0 0 0 ENERGY: 119300 3810.2828 6101.7159 5244.2450 1251.4551 -47.8074 -1720.5913 0.0000 11380.4154 7077.1756 33096.8911 294.2817 26019.7155 33154.7706 297.7519 PRESSURE: 119400 0 0 0 0 0 0 0 0 0 GPRESSURE: 119400 0 0 0 0 0 0 0 0 0 PRESSAVG: 119400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119400 0 0 0 0 0 0 0 0 0 ENERGY: 119400 3792.7640 6030.0651 5241.0563 1270.6270 -48.1342 -1728.6902 0.0000 11364.5617 7243.3652 33165.6151 301.1921 25922.2499 33227.2577 298.2056 PRESSURE: 119500 0 0 0 0 0 0 0 0 0 GPRESSURE: 119500 0 0 0 0 0 0 0 0 0 PRESSAVG: 119500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119500 0 0 0 0 0 0 0 0 0 ENERGY: 119500 3719.7685 6076.9194 5213.6997 1261.8219 -47.9528 -1736.4698 0.0000 11371.2506 7274.9718 33134.0094 302.5064 25859.0375 33200.3701 299.3906 PRESSURE: 119600 0 0 0 0 0 0 0 0 0 GPRESSURE: 119600 0 0 0 0 0 0 0 0 0 PRESSAVG: 119600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119600 0 0 0 0 0 0 0 0 0 ENERGY: 119600 3733.1015 6132.4256 5177.7114 1253.4950 -47.5418 -1689.9012 0.0000 11371.8876 7219.1179 33150.2960 300.1839 25931.1782 33210.0005 300.0221 PRESSURE: 119700 0 0 0 0 0 0 0 0 0 GPRESSURE: 119700 0 0 0 0 0 0 0 0 0 PRESSAVG: 119700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119700 0 0 0 0 0 0 0 0 0 ENERGY: 119700 3687.0973 6152.0551 5263.6782 1226.5656 -45.2672 -1681.7892 0.0000 11365.2064 7292.7474 33260.2935 303.2455 25967.5461 33324.2715 301.2842 PRESSURE: 119800 0 0 0 0 0 0 0 0 0 GPRESSURE: 119800 0 0 0 0 0 0 0 0 0 PRESSAVG: 119800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119800 0 0 0 0 0 0 0 0 0 ENERGY: 119800 3772.1955 6091.1693 5204.3151 1282.4816 -47.0774 -1707.7346 0.0000 11374.0348 7253.5224 33222.9068 301.6145 25969.3844 33289.4194 300.4049 PRESSURE: 119900 0 0 0 0 0 0 0 0 0 GPRESSURE: 119900 0 0 0 0 0 0 0 0 0 PRESSAVG: 119900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119900 0 0 0 0 0 0 0 0 0 ENERGY: 119900 3792.2591 6118.4396 5162.9137 1229.4627 -46.4254 -1668.2038 0.0000 11372.4603 7196.9631 33157.8692 299.2626 25960.9061 33220.6724 299.9414 PRESSURE: 120000 0 0 0 0 0 0 0 0 0 GPRESSURE: 120000 0 0 0 0 0 0 0 0 0 PRESSAVG: 120000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120000 0 0 0 0 0 0 0 0 0 TIMING: 120000 CPU: 2307.72, 0.0190444/step Wall: 2318.59, 0.0192808/step, 2.0459 hours remaining, 97.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 3673.9223 6191.5333 5175.4276 1219.7627 -46.0556 -1703.0372 0.0000 11378.8074 7176.4326 33066.7930 298.4090 25890.3604 33131.3457 299.2195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 120100 0 0 0 0 0 0 0 0 0 GPRESSURE: 120100 0 0 0 0 0 0 0 0 0 PRESSAVG: 120100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120100 0 0 0 0 0 0 0 0 0 ENERGY: 120100 3636.6681 6161.6309 5216.2555 1291.9105 -45.1629 -1705.6982 0.0000 11376.1877 7133.4447 33065.2361 296.6214 25931.7914 33133.2427 297.8653 PRESSURE: 120200 0 0 0 0 0 0 0 0 0 GPRESSURE: 120200 0 0 0 0 0 0 0 0 0 PRESSAVG: 120200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120200 0 0 0 0 0 0 0 0 0 ENERGY: 120200 3717.2793 6118.2462 5249.3400 1251.0648 -45.3945 -1749.0994 0.0000 11374.5651 7211.1724 33127.1737 299.8535 25916.0013 33191.1514 298.2897 LDB: ============= START OF LOAD BALANCING ============== 2324.47 LDB: ============== END OF LOAD BALANCING =============== 2324.47 LDB: =============== DONE WITH MIGRATION ================ 2324.47 PRESSURE: 120300 0 0 0 0 0 0 0 0 0 GPRESSURE: 120300 0 0 0 0 0 0 0 0 0 PRESSAVG: 120300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120300 0 0 0 0 0 0 0 0 0 ENERGY: 120300 3759.2890 6115.4546 5204.7733 1262.5692 -46.4409 -1761.2114 0.0000 11376.5895 7255.1301 33166.1534 301.6813 25911.0233 33234.5353 298.9756 LDB: ============= START OF LOAD BALANCING ============== 2326.4 LDB: ============== END OF LOAD BALANCING =============== 2326.4 LDB: =============== DONE WITH MIGRATION ================ 2326.4 PRESSURE: 120400 0 0 0 0 0 0 0 0 0 GPRESSURE: 120400 0 0 0 0 0 0 0 0 0 PRESSAVG: 120400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120400 0 0 0 0 0 0 0 0 0 ENERGY: 120400 3748.3438 6121.0997 5174.6582 1247.2934 -45.4429 -1666.4840 0.0000 11368.3488 7227.4486 33175.2657 300.5303 25947.8171 33235.8556 299.0215 PRESSURE: 120500 0 0 0 0 0 0 0 0 0 GPRESSURE: 120500 0 0 0 0 0 0 0 0 0 PRESSAVG: 120500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120500 0 0 0 0 0 0 0 0 0 ENERGY: 120500 3657.1452 6183.8968 5186.6463 1220.0922 -47.1391 -1624.0742 0.0000 11371.9147 7193.7900 33142.2721 299.1307 25948.4821 33202.8418 300.6236 PRESSURE: 120600 0 0 0 0 0 0 0 0 0 GPRESSURE: 120600 0 0 0 0 0 0 0 0 0 PRESSAVG: 120600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120600 0 0 0 0 0 0 0 0 0 ENERGY: 120600 3678.3181 6154.8232 5194.7037 1276.3459 -45.8775 -1683.7790 0.0000 11369.7673 7292.5131 33236.8149 303.2358 25944.3018 33302.2571 300.4311 PRESSURE: 120700 0 0 0 0 0 0 0 0 0 GPRESSURE: 120700 0 0 0 0 0 0 0 0 0 PRESSAVG: 120700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120700 0 0 0 0 0 0 0 0 0 ENERGY: 120700 3717.8945 6131.7040 5204.9805 1280.5403 -46.7162 -1721.5644 0.0000 11373.6148 7319.6728 33260.1263 304.3651 25940.4535 33322.3013 301.9473 PRESSURE: 120800 0 0 0 0 0 0 0 0 0 GPRESSURE: 120800 0 0 0 0 0 0 0 0 0 PRESSAVG: 120800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120800 0 0 0 0 0 0 0 0 0 ENERGY: 120800 3729.7334 6141.7875 5219.9462 1267.4311 -46.9670 -1669.9178 0.0000 11370.8557 7299.2402 33312.1092 303.5155 26012.8690 33373.0699 302.3506 PRESSURE: 120900 0 0 0 0 0 0 0 0 0 GPRESSURE: 120900 0 0 0 0 0 0 0 0 0 PRESSAVG: 120900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120900 0 0 0 0 0 0 0 0 0 ENERGY: 120900 3776.5305 6111.9434 5263.8530 1222.3779 -45.8041 -1710.6935 0.0000 11370.7630 7282.7608 33271.7310 302.8303 25988.9702 33340.4136 301.9076 PRESSURE: 121000 0 0 0 0 0 0 0 0 0 GPRESSURE: 121000 0 0 0 0 0 0 0 0 0 PRESSAVG: 121000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121000 0 0 0 0 0 0 0 0 0 TIMING: 121000 CPU: 2326.75, 0.0190383/step Wall: 2337.72, 0.0191315/step, 2.02475 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 3768.7064 6198.2123 5215.9247 1202.0970 -47.7441 -1748.1514 0.0000 11377.3952 7203.6594 33170.0995 299.5411 25966.4401 33237.3026 300.8432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121100 0 0 0 0 0 0 0 0 0 GPRESSURE: 121100 0 0 0 0 0 0 0 0 0 PRESSAVG: 121100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121100 0 0 0 0 0 0 0 0 0 ENERGY: 121100 3778.1759 6196.7339 5202.8703 1241.2121 -45.8677 -1740.5864 0.0000 11374.4453 7093.5848 33100.5683 294.9640 26006.9835 33155.1856 299.0677 PRESSURE: 121200 0 0 0 0 0 0 0 0 0 GPRESSURE: 121200 0 0 0 0 0 0 0 0 0 PRESSAVG: 121200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121200 0 0 0 0 0 0 0 0 0 ENERGY: 121200 3741.7070 6195.9460 5182.3968 1224.9312 -48.3050 -1694.4599 0.0000 11373.3740 7155.4384 33131.0285 297.5360 25975.5901 33187.9460 299.0130 PRESSURE: 121300 0 0 0 0 0 0 0 0 0 GPRESSURE: 121300 0 0 0 0 0 0 0 0 0 PRESSAVG: 121300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121300 0 0 0 0 0 0 0 0 0 ENERGY: 121300 3836.7739 6085.0457 5179.7960 1206.2886 -48.7352 -1705.4468 0.0000 11376.9738 7235.8892 33166.5853 300.8813 25930.6961 33232.5276 299.6425 PRESSURE: 121400 0 0 0 0 0 0 0 0 0 GPRESSURE: 121400 0 0 0 0 0 0 0 0 0 PRESSAVG: 121400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121400 0 0 0 0 0 0 0 0 0 ENERGY: 121400 3792.5543 6050.5215 5236.1413 1272.8293 -48.8329 -1763.9268 0.0000 11383.4241 7312.9311 33235.6419 304.0848 25922.7108 33294.4352 300.9842 PRESSURE: 121500 0 0 0 0 0 0 0 0 0 GPRESSURE: 121500 0 0 0 0 0 0 0 0 0 PRESSAVG: 121500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121500 0 0 0 0 0 0 0 0 0 ENERGY: 121500 3846.7226 6166.1241 5215.0592 1203.4836 -49.6280 -1742.2741 0.0000 11381.3103 7215.8416 33236.6393 300.0477 26020.7978 33299.3209 299.9245 PRESSURE: 121600 0 0 0 0 0 0 0 0 0 GPRESSURE: 121600 0 0 0 0 0 0 0 0 0 PRESSAVG: 121600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121600 0 0 0 0 0 0 0 0 0 ENERGY: 121600 3767.5032 6135.6492 5188.3321 1217.9257 -47.3607 -1695.7741 0.0000 11371.1021 7276.9281 33214.3056 302.5877 25937.3774 33280.8963 300.5763 PRESSURE: 121700 0 0 0 0 0 0 0 0 0 GPRESSURE: 121700 0 0 0 0 0 0 0 0 0 PRESSAVG: 121700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121700 0 0 0 0 0 0 0 0 0 ENERGY: 121700 3735.2879 6179.1530 5250.5227 1227.4365 -48.2885 -1712.2942 0.0000 11365.8740 7263.7650 33261.4565 302.0404 25997.6915 33333.5589 302.1617 PRESSURE: 121800 0 0 0 0 0 0 0 0 0 GPRESSURE: 121800 0 0 0 0 0 0 0 0 0 PRESSAVG: 121800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121800 0 0 0 0 0 0 0 0 0 ENERGY: 121800 3733.4475 6195.7179 5237.3750 1199.9148 -48.2805 -1718.8033 0.0000 11359.5735 7304.8105 33263.7554 303.7471 25958.9449 33336.3794 302.5527 PRESSURE: 121900 0 0 0 0 0 0 0 0 0 GPRESSURE: 121900 0 0 0 0 0 0 0 0 0 PRESSAVG: 121900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121900 0 0 0 0 0 0 0 0 0 ENERGY: 121900 3796.7631 6194.2781 5193.0206 1228.4376 -48.0892 -1754.0418 0.0000 11366.3412 7256.4298 33233.1394 301.7354 25976.7096 33302.0740 301.9308 PRESSURE: 122000 0 0 0 0 0 0 0 0 0 GPRESSURE: 122000 0 0 0 0 0 0 0 0 0 PRESSAVG: 122000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122000 0 0 0 0 0 0 0 0 0 TIMING: 122000 CPU: 2345.77, 0.0190111/step Wall: 2356.86, 0.0191412/step, 2.02046 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 3836.3279 6138.8344 5216.0529 1243.1527 -47.4547 -1788.8072 0.0000 11376.8371 7266.3438 33241.2870 302.1476 25974.9431 33308.0283 302.3664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122100 0 0 0 0 0 0 0 0 0 GPRESSURE: 122100 0 0 0 0 0 0 0 0 0 PRESSAVG: 122100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122100 0 0 0 0 0 0 0 0 0 ENERGY: 122100 3841.3297 6100.6794 5197.3522 1261.3174 -47.2201 -1669.2115 0.0000 11372.5726 7190.0565 33246.8761 298.9755 26056.8196 33303.3386 300.7399 PRESSURE: 122200 0 0 0 0 0 0 0 0 0 GPRESSURE: 122200 0 0 0 0 0 0 0 0 0 PRESSAVG: 122200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122200 0 0 0 0 0 0 0 0 0 ENERGY: 122200 3742.8214 6162.8733 5226.7620 1215.5188 -47.8222 -1666.5865 0.0000 11371.3832 7180.6756 33185.6255 298.5854 26004.9499 33247.4061 301.1033 PRESSURE: 122300 0 0 0 0 0 0 0 0 0 GPRESSURE: 122300 0 0 0 0 0 0 0 0 0 PRESSAVG: 122300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122300 0 0 0 0 0 0 0 0 0 ENERGY: 122300 3827.5719 6059.9049 5204.0733 1214.0903 -46.9865 -1764.3545 0.0000 11367.9784 7247.2775 33109.5552 301.3548 25862.2777 33168.7747 300.5915 PRESSURE: 122400 0 0 0 0 0 0 0 0 0 GPRESSURE: 122400 0 0 0 0 0 0 0 0 0 PRESSAVG: 122400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122400 0 0 0 0 0 0 0 0 0 ENERGY: 122400 3791.4501 6098.4052 5171.2514 1245.9935 -45.7763 -1702.5447 0.0000 11363.0918 7184.1170 33105.9880 298.7285 25921.8710 33169.7503 299.8317 PRESSURE: 122500 0 0 0 0 0 0 0 0 0 GPRESSURE: 122500 0 0 0 0 0 0 0 0 0 PRESSAVG: 122500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122500 0 0 0 0 0 0 0 0 0 ENERGY: 122500 3668.5917 6124.7152 5197.0334 1211.5686 -45.3867 -1683.3820 0.0000 11368.8552 7267.5901 33109.5856 302.1994 25841.9955 33173.0281 299.7828 PRESSURE: 122600 0 0 0 0 0 0 0 0 0 GPRESSURE: 122600 0 0 0 0 0 0 0 0 0 PRESSAVG: 122600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122600 0 0 0 0 0 0 0 0 0 ENERGY: 122600 3741.4172 5998.0875 5216.7522 1235.4327 -46.0713 -1654.0190 0.0000 11380.0773 7256.6693 33128.3460 301.7453 25871.6767 33194.7890 300.1299 PRESSURE: 122700 0 0 0 0 0 0 0 0 0 GPRESSURE: 122700 0 0 0 0 0 0 0 0 0 PRESSAVG: 122700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122700 0 0 0 0 0 0 0 0 0 ENERGY: 122700 3726.5864 6122.1071 5181.8456 1268.4960 -43.0354 -1665.2571 0.0000 11382.4442 7146.7817 33119.9685 297.1760 25973.1868 33185.8498 298.7155 PRESSURE: 122800 0 0 0 0 0 0 0 0 0 GPRESSURE: 122800 0 0 0 0 0 0 0 0 0 PRESSAVG: 122800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122800 0 0 0 0 0 0 0 0 0 ENERGY: 122800 3858.8369 6129.2613 5191.3071 1211.9730 -45.5786 -1761.5320 0.0000 11384.1208 7197.6856 33166.0742 299.2927 25968.3886 33229.0653 299.6536 PRESSURE: 122900 0 0 0 0 0 0 0 0 0 GPRESSURE: 122900 0 0 0 0 0 0 0 0 0 PRESSAVG: 122900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122900 0 0 0 0 0 0 0 0 0 ENERGY: 122900 3775.4595 6173.8423 5183.1694 1226.0175 -47.7528 -1687.5956 0.0000 11391.4664 7163.1350 33177.7416 297.8560 26014.6066 33241.3762 299.3024 PRESSURE: 123000 0 0 0 0 0 0 0 0 0 GPRESSURE: 123000 0 0 0 0 0 0 0 0 0 PRESSAVG: 123000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123000 0 0 0 0 0 0 0 0 0 TIMING: 123000 CPU: 2364.78, 0.0190105/step Wall: 2375.94, 0.0190765/step, 2.00833 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 3817.7222 6135.0954 5237.5721 1225.3395 -49.6285 -1741.1830 0.0000 11394.2664 7198.5773 33217.7614 299.3298 26019.1841 33275.3035 301.2896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 123100 0 0 0 0 0 0 0 0 0 GPRESSURE: 123100 0 0 0 0 0 0 0 0 0 PRESSAVG: 123100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123100 0 0 0 0 0 0 0 0 0 ENERGY: 123100 3771.9294 6191.5556 5288.6538 1225.9944 -49.5470 -1705.7740 0.0000 11388.7785 7122.8148 33234.4056 296.1794 26111.5907 33290.6319 301.0668 PRESSURE: 123200 0 0 0 0 0 0 0 0 0 GPRESSURE: 123200 0 0 0 0 0 0 0 0 0 PRESSAVG: 123200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123200 0 0 0 0 0 0 0 0 0 ENERGY: 123200 3770.5777 6144.3212 5209.5056 1241.1534 -48.6589 -1652.3422 0.0000 11397.0983 7149.3629 33211.0180 297.2833 26061.6551 33269.8950 300.4144 PRESSURE: 123300 0 0 0 0 0 0 0 0 0 GPRESSURE: 123300 0 0 0 0 0 0 0 0 0 PRESSAVG: 123300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123300 0 0 0 0 0 0 0 0 0 ENERGY: 123300 3769.8732 6193.4909 5137.9257 1190.0751 -47.1646 -1656.0219 0.0000 11400.6261 7210.3213 33199.1257 299.8181 25988.8044 33254.9737 300.5053 PRESSURE: 123400 0 0 0 0 0 0 0 0 0 GPRESSURE: 123400 0 0 0 0 0 0 0 0 0 PRESSAVG: 123400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123400 0 0 0 0 0 0 0 0 0 ENERGY: 123400 3776.4158 6190.1571 5104.4886 1188.7593 -48.7216 -1652.2815 0.0000 11391.9702 7292.3710 33243.1589 303.2299 25950.7879 33303.7285 302.1527 PRESSURE: 123500 0 0 0 0 0 0 0 0 0 GPRESSURE: 123500 0 0 0 0 0 0 0 0 0 PRESSAVG: 123500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123500 0 0 0 0 0 0 0 0 0 ENERGY: 123500 3773.8458 6141.0630 5170.4969 1241.1136 -47.1727 -1751.2307 0.0000 11389.3831 7256.6021 33174.1011 301.7425 25917.4990 33238.2321 300.8090 PRESSURE: 123600 0 0 0 0 0 0 0 0 0 GPRESSURE: 123600 0 0 0 0 0 0 0 0 0 PRESSAVG: 123600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123600 0 0 0 0 0 0 0 0 0 ENERGY: 123600 3793.8448 6108.7057 5255.4271 1277.1553 -46.8697 -1788.0149 0.0000 11393.9486 7286.6538 33280.8507 302.9921 25994.1969 33340.3667 301.4196 PRESSURE: 123700 0 0 0 0 0 0 0 0 0 GPRESSURE: 123700 0 0 0 0 0 0 0 0 0 PRESSAVG: 123700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123700 0 0 0 0 0 0 0 0 0 ENERGY: 123700 3813.8255 6209.0646 5193.7980 1189.9052 -47.4453 -1773.9185 0.0000 11386.5514 7206.4942 33178.2750 299.6590 25971.7808 33238.3444 301.7358 PRESSURE: 123800 0 0 0 0 0 0 0 0 0 GPRESSURE: 123800 0 0 0 0 0 0 0 0 0 PRESSAVG: 123800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123800 0 0 0 0 0 0 0 0 0 ENERGY: 123800 3687.6880 6192.4518 5229.8671 1240.1025 -49.0398 -1743.9118 0.0000 11395.5705 7294.7366 33247.4650 303.3282 25952.7284 33310.3701 301.0280 PRESSURE: 123900 0 0 0 0 0 0 0 0 0 GPRESSURE: 123900 0 0 0 0 0 0 0 0 0 PRESSAVG: 123900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123900 0 0 0 0 0 0 0 0 0 ENERGY: 123900 3800.5063 6203.4571 5234.2323 1201.4517 -47.6292 -1756.7842 0.0000 11390.0672 7167.9665 33193.2677 298.0569 26025.3012 33253.8107 300.6840 PRESSURE: 124000 0 0 0 0 0 0 0 0 0 GPRESSURE: 124000 0 0 0 0 0 0 0 0 0 PRESSAVG: 124000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124000 0 0 0 0 0 0 0 0 0 TIMING: 124000 CPU: 2383.76, 0.0189875/step Wall: 2395.01, 0.0190771/step, 2.0031 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 3787.0011 6078.0686 5195.6257 1217.6892 -48.6197 -1717.4714 0.0000 11397.0282 7252.8287 33162.1504 301.5856 25909.3216 33224.1951 300.8914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124100 0 0 0 0 0 0 0 0 0 GPRESSURE: 124100 0 0 0 0 0 0 0 0 0 PRESSAVG: 124100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124100 0 0 0 0 0 0 0 0 0 ENERGY: 124100 3747.0567 6150.7895 5199.2987 1250.5984 -47.1737 -1787.9177 0.0000 11393.0890 7113.6614 33019.4022 295.7988 25905.7408 33081.4827 298.3105 PRESSURE: 124200 0 0 0 0 0 0 0 0 0 GPRESSURE: 124200 0 0 0 0 0 0 0 0 0 PRESSAVG: 124200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124200 0 0 0 0 0 0 0 0 0 ENERGY: 124200 3776.0954 6079.0951 5177.7319 1230.2807 -49.2470 -1741.9144 0.0000 11403.4715 7133.2940 33008.8073 296.6152 25875.5132 33072.4852 296.8855 LDB: ============= START OF LOAD BALANCING ============== 2400.88 LDB: ============== END OF LOAD BALANCING =============== 2400.88 LDB: =============== DONE WITH MIGRATION ================ 2400.89 PRESSURE: 124300 0 0 0 0 0 0 0 0 0 GPRESSURE: 124300 0 0 0 0 0 0 0 0 0 PRESSAVG: 124300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124300 0 0 0 0 0 0 0 0 0 ENERGY: 124300 3724.1452 6093.0092 5195.3200 1259.7068 -47.2195 -1754.1945 0.0000 11399.4581 7156.8663 33027.0915 297.5954 25870.2252 33090.9897 297.8044 LDB: ============= START OF LOAD BALANCING ============== 2402.8 LDB: ============== END OF LOAD BALANCING =============== 2402.8 LDB: =============== DONE WITH MIGRATION ================ 2402.81 PRESSURE: 124400 0 0 0 0 0 0 0 0 0 GPRESSURE: 124400 0 0 0 0 0 0 0 0 0 PRESSAVG: 124400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124400 0 0 0 0 0 0 0 0 0 ENERGY: 124400 3730.7432 6026.1994 5186.8245 1216.4744 -47.5796 -1687.8080 0.0000 11407.7635 7191.9661 33024.5834 299.0549 25832.6174 33088.1270 297.6372 PRESSURE: 124500 0 0 0 0 0 0 0 0 0 GPRESSURE: 124500 0 0 0 0 0 0 0 0 0 PRESSAVG: 124500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124500 0 0 0 0 0 0 0 0 0 ENERGY: 124500 3704.8714 6100.0057 5216.8386 1203.8701 -47.5667 -1670.4764 0.0000 11401.5218 7230.6255 33139.6900 300.6624 25909.0645 33198.2465 299.0912 PRESSURE: 124600 0 0 0 0 0 0 0 0 0 GPRESSURE: 124600 0 0 0 0 0 0 0 0 0 PRESSAVG: 124600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124600 0 0 0 0 0 0 0 0 0 ENERGY: 124600 3724.5871 6210.4412 5233.9806 1255.5598 -48.0869 -1726.5927 0.0000 11395.9578 7136.1436 33181.9904 296.7337 26045.8469 33245.6362 299.6479 PRESSURE: 124700 0 0 0 0 0 0 0 0 0 GPRESSURE: 124700 0 0 0 0 0 0 0 0 0 PRESSAVG: 124700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124700 0 0 0 0 0 0 0 0 0 ENERGY: 124700 3825.9026 6118.5272 5177.2403 1258.0363 -48.2914 -1719.1084 0.0000 11389.2102 7183.4990 33185.0159 298.7028 26001.5168 33249.5232 299.7274 PRESSURE: 124800 0 0 0 0 0 0 0 0 0 GPRESSURE: 124800 0 0 0 0 0 0 0 0 0 PRESSAVG: 124800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124800 0 0 0 0 0 0 0 0 0 ENERGY: 124800 3711.6778 6120.2261 5200.5765 1240.9481 -46.7993 -1738.1684 0.0000 11388.9941 7372.3644 33249.8194 306.5562 25877.4550 33314.7947 302.1721 PRESSURE: 124900 0 0 0 0 0 0 0 0 0 GPRESSURE: 124900 0 0 0 0 0 0 0 0 0 PRESSAVG: 124900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124900 0 0 0 0 0 0 0 0 0 ENERGY: 124900 3750.8421 6094.6713 5198.7454 1263.7314 -46.9411 -1731.0723 0.0000 11396.7154 7270.2720 33196.9642 302.3110 25926.6923 33259.9354 302.3230 PRESSURE: 125000 0 0 0 0 0 0 0 0 0 GPRESSURE: 125000 0 0 0 0 0 0 0 0 0 PRESSAVG: 125000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125000 0 0 0 0 0 0 0 0 0 TIMING: 125000 CPU: 2402.76, 0.0189999/step Wall: 2414.11, 0.0190951/step, 1.99968 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 3746.3428 6175.9668 5210.8392 1217.7784 -48.3109 -1706.4957 0.0000 11397.6478 7209.4950 33203.2635 299.7837 25993.7685 33264.1557 300.7501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125100 0 0 0 0 0 0 0 0 0 GPRESSURE: 125100 0 0 0 0 0 0 0 0 0 PRESSAVG: 125100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125100 0 0 0 0 0 0 0 0 0 ENERGY: 125100 3808.7885 6139.8959 5156.4412 1223.6518 -48.4772 -1692.4435 0.0000 11400.0327 7176.3561 33164.2455 298.4058 25987.8893 33227.2348 300.6171 PRESSURE: 125200 0 0 0 0 0 0 0 0 0 GPRESSURE: 125200 0 0 0 0 0 0 0 0 0 PRESSAVG: 125200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125200 0 0 0 0 0 0 0 0 0 ENERGY: 125200 3721.2567 6156.8735 5191.5053 1194.1147 -49.6746 -1730.5592 0.0000 11393.4653 7248.1757 33125.1575 301.3922 25876.9818 33191.4523 299.4812 PRESSURE: 125300 0 0 0 0 0 0 0 0 0 GPRESSURE: 125300 0 0 0 0 0 0 0 0 0 PRESSAVG: 125300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125300 0 0 0 0 0 0 0 0 0 ENERGY: 125300 3805.6309 6097.4402 5177.7150 1265.7769 -47.8813 -1731.0121 0.0000 11398.4596 7217.1103 33183.2395 300.1004 25966.1291 33243.1595 300.0294 PRESSURE: 125400 0 0 0 0 0 0 0 0 0 GPRESSURE: 125400 0 0 0 0 0 0 0 0 0 PRESSAVG: 125400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125400 0 0 0 0 0 0 0 0 0 ENERGY: 125400 3720.6572 6060.1883 5200.2575 1235.5943 -47.4533 -1712.6902 0.0000 11407.3196 7216.7377 33080.6111 300.0849 25863.8734 33142.7281 300.6515 PRESSURE: 125500 0 0 0 0 0 0 0 0 0 GPRESSURE: 125500 0 0 0 0 0 0 0 0 0 PRESSAVG: 125500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125500 0 0 0 0 0 0 0 0 0 ENERGY: 125500 3700.7578 6187.5417 5205.2783 1196.7389 -47.4955 -1742.5437 0.0000 11406.0262 7150.6315 33056.9353 297.3361 25906.3037 33125.8300 297.4126 PRESSURE: 125600 0 0 0 0 0 0 0 0 0 GPRESSURE: 125600 0 0 0 0 0 0 0 0 0 PRESSAVG: 125600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125600 0 0 0 0 0 0 0 0 0 ENERGY: 125600 3739.9765 6172.9426 5196.8400 1203.5063 -46.3028 -1734.0980 0.0000 11408.1194 7189.2569 33130.2411 298.9422 25940.9842 33191.6254 298.2431 PRESSURE: 125700 0 0 0 0 0 0 0 0 0 GPRESSURE: 125700 0 0 0 0 0 0 0 0 0 PRESSAVG: 125700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125700 0 0 0 0 0 0 0 0 0 ENERGY: 125700 3657.9714 6164.9631 5214.4741 1195.5222 -46.4379 -1683.9602 0.0000 11404.1141 7179.7450 33086.3918 298.5467 25906.6469 33152.8658 299.3248 PRESSURE: 125800 0 0 0 0 0 0 0 0 0 GPRESSURE: 125800 0 0 0 0 0 0 0 0 0 PRESSAVG: 125800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125800 0 0 0 0 0 0 0 0 0 ENERGY: 125800 3704.4990 6183.6289 5182.2935 1241.9448 -47.0742 -1697.6233 0.0000 11407.2215 7114.9036 33089.7939 295.8505 25974.8903 33158.2430 298.3091 PRESSURE: 125900 0 0 0 0 0 0 0 0 0 GPRESSURE: 125900 0 0 0 0 0 0 0 0 0 PRESSAVG: 125900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125900 0 0 0 0 0 0 0 0 0 ENERGY: 125900 3720.5198 6103.6231 5231.9801 1239.0064 -47.5248 -1673.4005 0.0000 11407.9923 7146.8390 33129.0354 297.1784 25982.1964 33192.8469 298.5539 PRESSURE: 126000 0 0 0 0 0 0 0 0 0 GPRESSURE: 126000 0 0 0 0 0 0 0 0 0 PRESSAVG: 126000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126000 0 0 0 0 0 0 0 0 0 TIMING: 126000 CPU: 2421.7, 0.0189324/step Wall: 2433.13, 0.0190235/step, 1.98689 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 3681.6520 6218.6074 5166.2869 1159.0575 -49.2123 -1686.0935 0.0000 11405.5052 7196.7822 33092.5854 299.2551 25895.8032 33157.5883 298.9589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126100 0 0 0 0 0 0 0 0 0 GPRESSURE: 126100 0 0 0 0 0 0 0 0 0 PRESSAVG: 126100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126100 0 0 0 0 0 0 0 0 0 ENERGY: 126100 3748.3795 6176.6972 5165.3741 1191.9592 -49.7915 -1683.2858 0.0000 11412.4941 7123.2200 33085.0467 296.1963 25961.8268 33141.3128 298.2373 PRESSURE: 126200 0 0 0 0 0 0 0 0 0 GPRESSURE: 126200 0 0 0 0 0 0 0 0 0 PRESSAVG: 126200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126200 0 0 0 0 0 0 0 0 0 ENERGY: 126200 3793.8066 6113.2152 5192.8968 1216.0695 -49.2753 -1745.6985 0.0000 11412.9927 7053.7056 32987.7125 293.3057 25934.0070 33053.3699 297.3831 PRESSURE: 126300 0 0 0 0 0 0 0 0 0 GPRESSURE: 126300 0 0 0 0 0 0 0 0 0 PRESSAVG: 126300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126300 0 0 0 0 0 0 0 0 0 ENERGY: 126300 3779.8252 5989.3863 5198.3691 1225.0116 -50.4698 -1710.0130 0.0000 11404.7478 7197.7043 33034.5614 299.2935 25836.8571 33090.6981 297.1578 PRESSURE: 126400 0 0 0 0 0 0 0 0 0 GPRESSURE: 126400 0 0 0 0 0 0 0 0 0 PRESSAVG: 126400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126400 0 0 0 0 0 0 0 0 0 ENERGY: 126400 3719.6945 6048.5793 5167.5271 1257.2365 -48.3263 -1717.9908 0.0000 11399.5885 7176.5818 33002.8906 298.4152 25826.3088 33061.8500 296.8724 PRESSURE: 126500 0 0 0 0 0 0 0 0 0 GPRESSURE: 126500 0 0 0 0 0 0 0 0 0 PRESSAVG: 126500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126500 0 0 0 0 0 0 0 0 0 ENERGY: 126500 3699.4545 6150.1307 5140.9572 1246.2641 -49.2932 -1719.4913 0.0000 11392.8735 7144.9484 33005.8439 297.0998 25860.8955 33069.1030 297.2687 PRESSURE: 126600 0 0 0 0 0 0 0 0 0 GPRESSURE: 126600 0 0 0 0 0 0 0 0 0 PRESSAVG: 126600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126600 0 0 0 0 0 0 0 0 0 ENERGY: 126600 3683.9249 6184.4430 5212.1006 1188.0413 -49.0570 -1684.8347 0.0000 11394.5738 7120.5006 33049.6925 296.0832 25929.1919 33106.5262 297.2868 PRESSURE: 126700 0 0 0 0 0 0 0 0 0 GPRESSURE: 126700 0 0 0 0 0 0 0 0 0 PRESSAVG: 126700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126700 0 0 0 0 0 0 0 0 0 ENERGY: 126700 3695.1237 6129.9064 5168.1289 1216.5327 -48.1852 -1674.2809 0.0000 11399.9221 7171.3538 33058.5016 298.1978 25887.1478 33119.3115 298.3130 PRESSURE: 126800 0 0 0 0 0 0 0 0 0 GPRESSURE: 126800 0 0 0 0 0 0 0 0 0 PRESSAVG: 126800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126800 0 0 0 0 0 0 0 0 0 ENERGY: 126800 3730.9514 5932.4105 5180.3818 1250.5205 -47.2644 -1704.8869 0.0000 11399.9619 7302.9272 33045.0019 303.6688 25742.0748 33111.1045 298.4192 PRESSURE: 126900 0 0 0 0 0 0 0 0 0 GPRESSURE: 126900 0 0 0 0 0 0 0 0 0 PRESSAVG: 126900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126900 0 0 0 0 0 0 0 0 0 ENERGY: 126900 3786.7492 6068.5065 5205.1804 1216.0324 -47.1633 -1657.5319 0.0000 11395.9997 7121.1716 33088.9446 296.1111 25967.7731 33148.8314 298.8299 PRESSURE: 127000 0 0 0 0 0 0 0 0 0 GPRESSURE: 127000 0 0 0 0 0 0 0 0 0 PRESSAVG: 127000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127000 0 0 0 0 0 0 0 0 0 TIMING: 127000 CPU: 2440.67, 0.0189784/step Wall: 2452.18, 0.0190481/step, 1.98417 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 3770.4335 6145.6367 5159.9475 1235.5556 -48.8972 -1704.5250 0.0000 11393.8830 7148.8232 33100.8572 297.2609 25952.0340 33162.8789 298.2709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127100 0 0 0 0 0 0 0 0 0 GPRESSURE: 127100 0 0 0 0 0 0 0 0 0 PRESSAVG: 127100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127100 0 0 0 0 0 0 0 0 0 ENERGY: 127100 3721.6512 6177.2183 5187.2495 1262.4800 -48.0918 -1721.6352 0.0000 11391.4501 7233.6935 33204.0157 300.7900 25970.3221 33263.4990 300.1446 PRESSURE: 127200 0 0 0 0 0 0 0 0 0 GPRESSURE: 127200 0 0 0 0 0 0 0 0 0 PRESSAVG: 127200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127200 0 0 0 0 0 0 0 0 0 ENERGY: 127200 3854.4574 6068.6963 5218.2827 1212.3688 -47.5534 -1724.2331 0.0000 11390.2630 7332.2321 33304.5140 304.8874 25972.2819 33365.7340 302.6428 PRESSURE: 127300 0 0 0 0 0 0 0 0 0 GPRESSURE: 127300 0 0 0 0 0 0 0 0 0 PRESSAVG: 127300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127300 0 0 0 0 0 0 0 0 0 ENERGY: 127300 3789.3810 6188.1764 5211.8706 1230.2908 -48.0358 -1642.9755 0.0000 11390.7897 7298.8974 33418.3948 303.5013 26119.4974 33475.0612 304.0276 PRESSURE: 127400 0 0 0 0 0 0 0 0 0 GPRESSURE: 127400 0 0 0 0 0 0 0 0 0 PRESSAVG: 127400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127400 0 0 0 0 0 0 0 0 0 ENERGY: 127400 3737.2969 6140.9532 5224.5416 1265.6520 -49.3751 -1755.1851 0.0000 11395.5755 7325.2431 33284.7020 304.5968 25959.4589 33339.7595 304.4613 PRESSURE: 127500 0 0 0 0 0 0 0 0 0 GPRESSURE: 127500 0 0 0 0 0 0 0 0 0 PRESSAVG: 127500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127500 0 0 0 0 0 0 0 0 0 ENERGY: 127500 3767.3744 6135.3309 5224.4298 1229.5380 -49.7006 -1725.4096 0.0000 11400.1279 7202.1027 33183.7935 299.4764 25981.6908 33254.7826 301.3221 PRESSURE: 127600 0 0 0 0 0 0 0 0 0 GPRESSURE: 127600 0 0 0 0 0 0 0 0 0 PRESSAVG: 127600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127600 0 0 0 0 0 0 0 0 0 ENERGY: 127600 3696.9365 6156.2175 5223.1112 1214.1383 -48.7084 -1695.8015 0.0000 11396.5088 7184.2552 33126.6575 298.7342 25942.4023 33189.7945 300.8770 PRESSURE: 127700 0 0 0 0 0 0 0 0 0 GPRESSURE: 127700 0 0 0 0 0 0 0 0 0 PRESSAVG: 127700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127700 0 0 0 0 0 0 0 0 0 ENERGY: 127700 3742.0767 6099.9911 5211.1704 1209.4762 -49.0445 -1701.5366 0.0000 11391.4839 7161.2085 33064.8258 297.7759 25903.6173 33130.4638 298.6720 PRESSURE: 127800 0 0 0 0 0 0 0 0 0 GPRESSURE: 127800 0 0 0 0 0 0 0 0 0 PRESSAVG: 127800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127800 0 0 0 0 0 0 0 0 0 ENERGY: 127800 3706.8848 6170.4667 5250.1265 1211.0964 -50.1724 -1706.5915 0.0000 11388.5214 7098.2677 33068.5996 295.1587 25970.3318 33127.3718 298.0921 PRESSURE: 127900 0 0 0 0 0 0 0 0 0 GPRESSURE: 127900 0 0 0 0 0 0 0 0 0 PRESSAVG: 127900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127900 0 0 0 0 0 0 0 0 0 ENERGY: 127900 3699.2327 6091.0335 5222.5158 1229.0726 -47.5894 -1693.7862 0.0000 11385.7981 7138.3857 33024.6626 296.8269 25886.2770 33087.0416 298.4254 PRESSURE: 128000 0 0 0 0 0 0 0 0 0 GPRESSURE: 128000 0 0 0 0 0 0 0 0 0 PRESSAVG: 128000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128000 0 0 0 0 0 0 0 0 0 TIMING: 128000 CPU: 2459.67, 0.0189998/step Wall: 2471.32, 0.0191386/step, 1.98829 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 3727.8258 6086.8358 5171.3646 1229.3058 -47.4867 -1706.5977 0.0000 11390.9649 7187.6604 33039.8729 298.8758 25852.2125 33098.8093 298.5836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128100 0 0 0 0 0 0 0 0 0 GPRESSURE: 128100 0 0 0 0 0 0 0 0 0 PRESSAVG: 128100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128100 0 0 0 0 0 0 0 0 0 ENERGY: 128100 3703.6911 6164.8158 5198.3852 1204.4522 -48.1391 -1703.9118 0.0000 11389.3126 7208.4271 33117.0332 299.7393 25908.6061 33177.0643 297.8100 PRESSURE: 128200 0 0 0 0 0 0 0 0 0 GPRESSURE: 128200 0 0 0 0 0 0 0 0 0 PRESSAVG: 128200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128200 0 0 0 0 0 0 0 0 0 ENERGY: 128200 3643.0208 6211.8363 5186.0833 1182.6850 -49.4283 -1710.8172 0.0000 11398.6120 7251.4274 33113.4194 301.5274 25861.9920 33174.7728 299.0704 LDB: ============= START OF LOAD BALANCING ============== 2477.16 LDB: ============== END OF LOAD BALANCING =============== 2477.16 LDB: =============== DONE WITH MIGRATION ================ 2477.17 PRESSURE: 128300 0 0 0 0 0 0 0 0 0 GPRESSURE: 128300 0 0 0 0 0 0 0 0 0 PRESSAVG: 128300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128300 0 0 0 0 0 0 0 0 0 ENERGY: 128300 3750.1422 6172.0747 5220.7768 1244.1142 -48.4706 -1780.5549 0.0000 11399.2775 7163.4300 33120.7898 297.8683 25957.3598 33181.0161 300.0864 LDB: ============= START OF LOAD BALANCING ============== 2479.08 LDB: ============== END OF LOAD BALANCING =============== 2479.08 LDB: =============== DONE WITH MIGRATION ================ 2479.08 PRESSURE: 128400 0 0 0 0 0 0 0 0 0 GPRESSURE: 128400 0 0 0 0 0 0 0 0 0 PRESSAVG: 128400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128400 0 0 0 0 0 0 0 0 0 ENERGY: 128400 3677.0503 6021.2508 5211.4640 1224.4202 -48.5992 -1628.8238 0.0000 11397.5113 7165.4105 33019.6840 297.9506 25854.2736 33081.9499 298.2428 PRESSURE: 128500 0 0 0 0 0 0 0 0 0 GPRESSURE: 128500 0 0 0 0 0 0 0 0 0 PRESSAVG: 128500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128500 0 0 0 0 0 0 0 0 0 ENERGY: 128500 3706.4848 6052.6555 5232.5291 1206.1214 -48.9161 -1679.6877 0.0000 11396.0774 7233.0261 33098.2905 300.7622 25865.2645 33162.7708 298.8665 PRESSURE: 128600 0 0 0 0 0 0 0 0 0 GPRESSURE: 128600 0 0 0 0 0 0 0 0 0 PRESSAVG: 128600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128600 0 0 0 0 0 0 0 0 0 ENERGY: 128600 3873.1869 6092.8051 5205.7986 1213.4152 -47.2833 -1742.9771 0.0000 11395.0108 7183.1894 33173.1454 298.6899 25989.9561 33236.5897 299.6169 PRESSURE: 128700 0 0 0 0 0 0 0 0 0 GPRESSURE: 128700 0 0 0 0 0 0 0 0 0 PRESSAVG: 128700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128700 0 0 0 0 0 0 0 0 0 ENERGY: 128700 3792.7593 6090.2685 5195.5810 1246.2208 -48.4704 -1678.6123 0.0000 11392.1146 7147.1523 33137.0138 297.1914 25989.8615 33200.1820 300.0007 PRESSURE: 128800 0 0 0 0 0 0 0 0 0 GPRESSURE: 128800 0 0 0 0 0 0 0 0 0 PRESSAVG: 128800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128800 0 0 0 0 0 0 0 0 0 ENERGY: 128800 3818.6530 6101.7748 5174.4908 1234.7078 -47.9792 -1734.9426 0.0000 11395.8714 7186.6858 33129.2620 298.8353 25942.5762 33196.8708 299.6053 PRESSURE: 128900 0 0 0 0 0 0 0 0 0 GPRESSURE: 128900 0 0 0 0 0 0 0 0 0 PRESSAVG: 128900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128900 0 0 0 0 0 0 0 0 0 ENERGY: 128900 3764.7068 6216.8337 5221.2734 1204.3629 -48.3838 -1712.6745 0.0000 11387.6051 7221.7628 33255.4863 300.2939 26033.7235 33322.9188 301.2256 PRESSURE: 129000 0 0 0 0 0 0 0 0 0 GPRESSURE: 129000 0 0 0 0 0 0 0 0 0 PRESSAVG: 129000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129000 0 0 0 0 0 0 0 0 0 TIMING: 129000 CPU: 2478.65, 0.0189716/step Wall: 2490.37, 0.0190483/step, 1.97362 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 3800.9723 6199.9700 5222.0112 1258.8198 -48.6250 -1701.6227 0.0000 11389.4107 7103.4242 33224.3605 295.3731 26120.9363 33290.7907 300.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 129100 0 0 0 0 0 0 0 0 0 GPRESSURE: 129100 0 0 0 0 0 0 0 0 0 PRESSAVG: 129100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129100 0 0 0 0 0 0 0 0 0 ENERGY: 129100 3802.0222 6158.4406 5251.3474 1223.6190 -47.7547 -1741.5705 0.0000 11385.8648 7236.7250 33268.6940 300.9160 26031.9689 33339.6395 302.7474 PRESSURE: 129200 0 0 0 0 0 0 0 0 0 GPRESSURE: 129200 0 0 0 0 0 0 0 0 0 PRESSAVG: 129200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129200 0 0 0 0 0 0 0 0 0 ENERGY: 129200 3803.5178 6076.3699 5210.8002 1211.8695 -48.5117 -1624.7450 0.0000 11388.6750 7284.4281 33302.4038 302.8996 26017.9758 33357.9138 301.9930 PRESSURE: 129300 0 0 0 0 0 0 0 0 0 GPRESSURE: 129300 0 0 0 0 0 0 0 0 0 PRESSAVG: 129300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129300 0 0 0 0 0 0 0 0 0 ENERGY: 129300 3779.3934 6134.9731 5257.4012 1226.9154 -48.2668 -1712.6348 0.0000 11387.4140 7241.6300 33266.8255 301.1200 26025.1954 33333.7017 303.5132 PRESSURE: 129400 0 0 0 0 0 0 0 0 0 GPRESSURE: 129400 0 0 0 0 0 0 0 0 0 PRESSAVG: 129400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129400 0 0 0 0 0 0 0 0 0 ENERGY: 129400 3770.9536 6137.9765 5199.0075 1183.5520 -47.0287 -1634.6329 0.0000 11383.5230 7353.4870 33346.8379 305.7712 25993.3509 33414.6822 303.2431 PRESSURE: 129500 0 0 0 0 0 0 0 0 0 GPRESSURE: 129500 0 0 0 0 0 0 0 0 0 PRESSAVG: 129500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129500 0 0 0 0 0 0 0 0 0 ENERGY: 129500 3686.8947 6180.5556 5273.3789 1240.1046 -48.6669 -1703.2395 0.0000 11388.1823 7275.8658 33293.0755 302.5436 26017.2098 33357.8254 302.9683 PRESSURE: 129600 0 0 0 0 0 0 0 0 0 GPRESSURE: 129600 0 0 0 0 0 0 0 0 0 PRESSAVG: 129600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129600 0 0 0 0 0 0 0 0 0 ENERGY: 129600 3775.8876 6078.3617 5202.9259 1246.7340 -46.3554 -1693.4385 0.0000 11389.9558 7315.6990 33269.7701 304.1999 25954.0711 33331.2764 302.4667 PRESSURE: 129700 0 0 0 0 0 0 0 0 0 GPRESSURE: 129700 0 0 0 0 0 0 0 0 0 PRESSAVG: 129700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129700 0 0 0 0 0 0 0 0 0 ENERGY: 129700 3705.8976 6151.1491 5220.0685 1243.6982 -44.2483 -1703.2056 0.0000 11390.3276 7277.7728 33241.4600 302.6229 25963.6871 33305.0729 303.8819 PRESSURE: 129800 0 0 0 0 0 0 0 0 0 GPRESSURE: 129800 0 0 0 0 0 0 0 0 0 PRESSAVG: 129800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129800 0 0 0 0 0 0 0 0 0 ENERGY: 129800 3707.3343 6167.6071 5240.0715 1202.1421 -45.9241 -1735.6942 0.0000 11387.6840 7260.3415 33183.5622 301.8980 25923.2206 33247.7518 302.0307 PRESSURE: 129900 0 0 0 0 0 0 0 0 0 GPRESSURE: 129900 0 0 0 0 0 0 0 0 0 PRESSAVG: 129900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129900 0 0 0 0 0 0 0 0 0 ENERGY: 129900 3750.6035 6132.9033 5225.6804 1234.8744 -47.5884 -1759.9385 0.0000 11394.4909 7232.2782 33163.3039 300.7311 25931.0257 33229.8844 300.2580 PRESSURE: 130000 0 0 0 0 0 0 0 0 0 GPRESSURE: 130000 0 0 0 0 0 0 0 0 0 PRESSAVG: 130000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130000 0 0 0 0 0 0 0 0 0 TIMING: 130000 CPU: 2497.63, 0.0189894/step Wall: 2509.42, 0.0190579/step, 1.96932 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 3806.4017 6030.4880 5234.7384 1256.3192 -48.3428 -1731.3984 0.0000 11392.8021 7194.8889 33135.8971 299.1764 25941.0082 33200.6757 301.5081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130100 0 0 0 0 0 0 0 0 0 GPRESSURE: 130100 0 0 0 0 0 0 0 0 0 PRESSAVG: 130100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130100 0 0 0 0 0 0 0 0 0 ENERGY: 130100 3747.6139 6177.6806 5218.3898 1215.7860 -48.5058 -1758.7032 0.0000 11390.4832 7144.4674 33087.2120 297.0798 25942.7446 33147.7011 299.9282 PRESSURE: 130200 0 0 0 0 0 0 0 0 0 GPRESSURE: 130200 0 0 0 0 0 0 0 0 0 PRESSAVG: 130200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130200 0 0 0 0 0 0 0 0 0 ENERGY: 130200 3789.9737 6199.9023 5222.7994 1173.4041 -46.3359 -1749.5389 0.0000 11387.4342 7180.0040 33157.6429 298.5575 25977.6390 33219.5217 299.9695 PRESSURE: 130300 0 0 0 0 0 0 0 0 0 GPRESSURE: 130300 0 0 0 0 0 0 0 0 0 PRESSAVG: 130300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130300 0 0 0 0 0 0 0 0 0 ENERGY: 130300 3773.7474 6126.4108 5197.5776 1215.9324 -46.6252 -1703.0048 0.0000 11391.4802 7212.9474 33168.4660 299.9273 25955.5186 33226.5744 300.3038 PRESSURE: 130400 0 0 0 0 0 0 0 0 0 GPRESSURE: 130400 0 0 0 0 0 0 0 0 0 PRESSAVG: 130400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130400 0 0 0 0 0 0 0 0 0 ENERGY: 130400 3806.1229 6161.9125 5217.1461 1213.8958 -46.8869 -1719.5187 0.0000 11393.3836 7192.7293 33218.7845 299.0866 26026.0552 33281.5151 301.5179 PRESSURE: 130500 0 0 0 0 0 0 0 0 0 GPRESSURE: 130500 0 0 0 0 0 0 0 0 0 PRESSAVG: 130500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130500 0 0 0 0 0 0 0 0 0 ENERGY: 130500 3775.3284 6077.7965 5260.2696 1228.6124 -48.2472 -1740.2935 0.0000 11395.6632 7145.3085 33094.4379 297.1148 25949.1294 33153.1741 300.3761 PRESSURE: 130600 0 0 0 0 0 0 0 0 0 GPRESSURE: 130600 0 0 0 0 0 0 0 0 0 PRESSAVG: 130600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130600 0 0 0 0 0 0 0 0 0 ENERGY: 130600 3698.2786 6121.5557 5201.7405 1255.4323 -47.2813 -1712.5904 0.0000 11399.1359 7122.7908 33039.0622 296.1784 25916.2714 33095.4101 298.1898 PRESSURE: 130700 0 0 0 0 0 0 0 0 0 GPRESSURE: 130700 0 0 0 0 0 0 0 0 0 PRESSAVG: 130700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130700 0 0 0 0 0 0 0 0 0 ENERGY: 130700 3814.4018 6107.0337 5181.8382 1204.0793 -46.1417 -1745.9446 0.0000 11403.7759 7183.5167 33102.5593 298.7035 25919.0427 33159.9194 298.5688 PRESSURE: 130800 0 0 0 0 0 0 0 0 0 GPRESSURE: 130800 0 0 0 0 0 0 0 0 0 PRESSAVG: 130800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130800 0 0 0 0 0 0 0 0 0 ENERGY: 130800 3677.8721 6108.7394 5222.1984 1221.7911 -44.7358 -1721.7503 0.0000 11394.1142 7180.1946 33038.4236 298.5654 25858.2291 33102.1049 298.8679 PRESSURE: 130900 0 0 0 0 0 0 0 0 0 GPRESSURE: 130900 0 0 0 0 0 0 0 0 0 PRESSAVG: 130900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130900 0 0 0 0 0 0 0 0 0 ENERGY: 130900 3689.6600 6107.4041 5220.0936 1223.8311 -46.7227 -1695.6627 0.0000 11384.9665 7204.5006 33088.0706 299.5761 25883.5700 33151.9952 298.5784 PRESSURE: 131000 0 0 0 0 0 0 0 0 0 GPRESSURE: 131000 0 0 0 0 0 0 0 0 0 PRESSAVG: 131000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131000 0 0 0 0 0 0 0 0 0 TIMING: 131000 CPU: 2516.64, 0.0190022/step Wall: 2528.49, 0.0190699/step, 1.96526 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 3686.0481 6069.9771 5179.2338 1250.4345 -47.9244 -1767.4063 0.0000 11393.1884 7168.0922 32931.6435 298.0621 25763.5513 32994.4276 297.8031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131100 0 0 0 0 0 0 0 0 0 GPRESSURE: 131100 0 0 0 0 0 0 0 0 0 PRESSAVG: 131100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131100 0 0 0 0 0 0 0 0 0 ENERGY: 131100 3709.9057 6064.6353 5204.7455 1216.9718 -46.3366 -1737.7856 0.0000 11390.5122 7150.5134 32953.1617 297.3312 25802.6482 33021.2384 295.4399 PRESSURE: 131200 0 0 0 0 0 0 0 0 0 GPRESSURE: 131200 0 0 0 0 0 0 0 0 0 PRESSAVG: 131200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131200 0 0 0 0 0 0 0 0 0 ENERGY: 131200 3719.7228 6008.5778 5202.0541 1224.8201 -46.0985 -1730.0386 0.0000 11395.8581 7144.0243 32918.9201 297.0614 25774.8958 32977.9444 294.8993 PRESSURE: 131300 0 0 0 0 0 0 0 0 0 GPRESSURE: 131300 0 0 0 0 0 0 0 0 0 PRESSAVG: 131300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131300 0 0 0 0 0 0 0 0 0 ENERGY: 131300 3673.0326 6091.2709 5245.3349 1217.5605 -47.9449 -1674.5630 0.0000 11397.5940 6996.5367 32898.8217 290.9286 25902.2850 32951.4542 294.8812 PRESSURE: 131400 0 0 0 0 0 0 0 0 0 GPRESSURE: 131400 0 0 0 0 0 0 0 0 0 PRESSAVG: 131400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131400 0 0 0 0 0 0 0 0 0 ENERGY: 131400 3738.0340 6066.8676 5202.8872 1192.8145 -46.9503 -1691.7894 0.0000 11392.4516 7173.7586 33028.0738 298.2978 25854.3153 33090.0677 296.6044 PRESSURE: 131500 0 0 0 0 0 0 0 0 0 GPRESSURE: 131500 0 0 0 0 0 0 0 0 0 PRESSAVG: 131500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131500 0 0 0 0 0 0 0 0 0 ENERGY: 131500 3660.7840 6170.9141 5164.1931 1212.3578 -47.0511 -1695.5611 0.0000 11383.4985 7202.0714 33051.2068 299.4751 25849.1354 33119.0795 297.5323 PRESSURE: 131600 0 0 0 0 0 0 0 0 0 GPRESSURE: 131600 0 0 0 0 0 0 0 0 0 PRESSAVG: 131600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131600 0 0 0 0 0 0 0 0 0 ENERGY: 131600 3743.9524 6143.0143 5176.1252 1230.7183 -45.7852 -1757.8705 0.0000 11382.1725 7125.8178 32998.1447 296.3043 25872.3269 33060.9859 297.0249 PRESSURE: 131700 0 0 0 0 0 0 0 0 0 GPRESSURE: 131700 0 0 0 0 0 0 0 0 0 PRESSAVG: 131700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131700 0 0 0 0 0 0 0 0 0 ENERGY: 131700 3704.2810 6058.6731 5202.3605 1204.5964 -47.2422 -1662.1800 0.0000 11382.4857 7146.9926 32989.9671 297.1848 25842.9745 33048.3653 297.1002 PRESSURE: 131800 0 0 0 0 0 0 0 0 0 GPRESSURE: 131800 0 0 0 0 0 0 0 0 0 PRESSAVG: 131800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131800 0 0 0 0 0 0 0 0 0 ENERGY: 131800 3649.2923 6102.8380 5173.4871 1237.7468 -48.4188 -1705.1637 0.0000 11388.2110 7247.6554 33045.6481 301.3705 25797.9928 33111.9952 297.5733 PRESSURE: 131900 0 0 0 0 0 0 0 0 0 GPRESSURE: 131900 0 0 0 0 0 0 0 0 0 PRESSAVG: 131900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131900 0 0 0 0 0 0 0 0 0 ENERGY: 131900 3646.6599 6115.5156 5220.1854 1221.3149 -46.0805 -1692.0930 0.0000 11395.9367 7160.7611 33022.2001 297.7573 25861.4390 33078.4882 297.2478 PRESSURE: 132000 0 0 0 0 0 0 0 0 0 GPRESSURE: 132000 0 0 0 0 0 0 0 0 0 PRESSAVG: 132000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132000 0 0 0 0 0 0 0 0 0 TIMING: 132000 CPU: 2535.64, 0.0190036/step Wall: 2547.66, 0.0191627/step, 1.9695 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 3690.9038 6121.1666 5144.0212 1225.0434 -45.4561 -1696.5068 0.0000 11391.2357 7139.5074 32969.9151 296.8735 25830.4077 33036.0390 297.3692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 132100 0 0 0 0 0 0 0 0 0 GPRESSURE: 132100 0 0 0 0 0 0 0 0 0 PRESSAVG: 132100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132100 0 0 0 0 0 0 0 0 0 ENERGY: 132100 3803.9193 6004.6061 5222.6590 1207.5112 -45.7790 -1750.4740 0.0000 11399.2345 7177.0981 33018.7752 298.4366 25841.6771 33073.6357 297.2834 PRESSURE: 132200 0 0 0 0 0 0 0 0 0 GPRESSURE: 132200 0 0 0 0 0 0 0 0 0 PRESSAVG: 132200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132200 0 0 0 0 0 0 0 0 0 ENERGY: 132200 3716.5486 6176.3341 5192.3151 1216.2474 -47.1614 -1796.6476 0.0000 11400.8118 7203.2336 33061.6817 299.5234 25858.4480 33121.3182 297.9846 LDB: ============= START OF LOAD BALANCING ============== 2553.52 LDB: ============== END OF LOAD BALANCING =============== 2553.53 LDB: =============== DONE WITH MIGRATION ================ 2553.53 PRESSURE: 132300 0 0 0 0 0 0 0 0 0 GPRESSURE: 132300 0 0 0 0 0 0 0 0 0 PRESSAVG: 132300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132300 0 0 0 0 0 0 0 0 0 ENERGY: 132300 3685.5677 6128.4672 5248.5360 1213.9206 -45.7962 -1707.9130 0.0000 11395.5584 7183.1203 33101.4610 298.6870 25918.3406 33167.6909 298.9335 LDB: ============= START OF LOAD BALANCING ============== 2555.45 LDB: ============== END OF LOAD BALANCING =============== 2555.45 LDB: =============== DONE WITH MIGRATION ================ 2555.45 PRESSURE: 132400 0 0 0 0 0 0 0 0 0 GPRESSURE: 132400 0 0 0 0 0 0 0 0 0 PRESSAVG: 132400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132400 0 0 0 0 0 0 0 0 0 ENERGY: 132400 3754.3009 6103.1768 5226.2596 1189.2335 -45.0087 -1690.9654 0.0000 11399.9455 7158.7342 33095.6764 297.6730 25936.9422 33154.8255 298.5627 PRESSURE: 132500 0 0 0 0 0 0 0 0 0 GPRESSURE: 132500 0 0 0 0 0 0 0 0 0 PRESSAVG: 132500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132500 0 0 0 0 0 0 0 0 0 ENERGY: 132500 3729.7744 6043.7130 5246.5485 1218.0623 -43.5852 -1695.1989 0.0000 11389.1318 7216.4208 33104.8666 300.0717 25888.4458 33156.6240 299.2232 PRESSURE: 132600 0 0 0 0 0 0 0 0 0 GPRESSURE: 132600 0 0 0 0 0 0 0 0 0 PRESSAVG: 132600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132600 0 0 0 0 0 0 0 0 0 ENERGY: 132600 3673.9697 6080.5568 5256.0017 1197.2966 -44.3426 -1716.2819 0.0000 11397.1998 7262.5422 33106.9423 301.9895 25844.4001 33167.7315 299.4271 PRESSURE: 132700 0 0 0 0 0 0 0 0 0 GPRESSURE: 132700 0 0 0 0 0 0 0 0 0 PRESSAVG: 132700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132700 0 0 0 0 0 0 0 0 0 ENERGY: 132700 3763.4462 6148.3281 5246.0865 1221.8633 -47.7585 -1731.5966 0.0000 11397.6045 7094.5898 33092.5632 295.0058 25997.9735 33155.3815 299.1684 PRESSURE: 132800 0 0 0 0 0 0 0 0 0 GPRESSURE: 132800 0 0 0 0 0 0 0 0 0 PRESSAVG: 132800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132800 0 0 0 0 0 0 0 0 0 ENERGY: 132800 3676.1491 6153.3887 5212.0565 1227.8654 -45.5696 -1672.6682 0.0000 11396.9468 7235.9154 33184.0841 300.8824 25948.1686 33246.8946 298.8894 PRESSURE: 132900 0 0 0 0 0 0 0 0 0 GPRESSURE: 132900 0 0 0 0 0 0 0 0 0 PRESSAVG: 132900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132900 0 0 0 0 0 0 0 0 0 ENERGY: 132900 3687.7044 6190.3924 5245.9073 1266.7585 -46.4947 -1751.4721 0.0000 11395.2643 7230.7800 33218.8402 300.6688 25988.0602 33285.5199 301.2502 PRESSURE: 133000 0 0 0 0 0 0 0 0 0 GPRESSURE: 133000 0 0 0 0 0 0 0 0 0 PRESSAVG: 133000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133000 0 0 0 0 0 0 0 0 0 TIMING: 133000 CPU: 2554.66, 0.0190197/step Wall: 2566.75, 0.0190959/step, 1.95733 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 3755.2522 6066.9207 5221.4413 1248.4651 -46.8734 -1720.1009 0.0000 11389.3166 7199.1345 33113.5561 299.3529 25914.4216 33172.2450 301.0755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133100 0 0 0 0 0 0 0 0 0 GPRESSURE: 133100 0 0 0 0 0 0 0 0 0 PRESSAVG: 133100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133100 0 0 0 0 0 0 0 0 0 ENERGY: 133100 3672.9999 6154.9087 5201.6561 1209.0725 -47.3272 -1700.8680 0.0000 11386.8211 7237.7646 33115.0277 300.9592 25877.2631 33179.4869 299.1753 PRESSURE: 133200 0 0 0 0 0 0 0 0 0 GPRESSURE: 133200 0 0 0 0 0 0 0 0 0 PRESSAVG: 133200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133200 0 0 0 0 0 0 0 0 0 ENERGY: 133200 3618.2508 6080.2336 5197.1282 1255.6802 -47.3000 -1684.6801 0.0000 11393.7493 7301.4739 33114.5359 303.6084 25813.0620 33174.4862 299.2503 PRESSURE: 133300 0 0 0 0 0 0 0 0 0 GPRESSURE: 133300 0 0 0 0 0 0 0 0 0 PRESSAVG: 133300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133300 0 0 0 0 0 0 0 0 0 ENERGY: 133300 3760.8722 6262.9618 5197.9258 1212.4664 -48.4256 -1728.5169 0.0000 11391.1558 7143.2705 33191.7099 297.0300 26048.4394 33250.9511 300.9223 PRESSURE: 133400 0 0 0 0 0 0 0 0 0 GPRESSURE: 133400 0 0 0 0 0 0 0 0 0 PRESSAVG: 133400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133400 0 0 0 0 0 0 0 0 0 ENERGY: 133400 3730.0191 6149.7214 5207.1591 1228.4757 -50.7953 -1708.8119 0.0000 11406.1549 7237.0617 33198.9847 300.9300 25961.9230 33260.4142 300.1285 PRESSURE: 133500 0 0 0 0 0 0 0 0 0 GPRESSURE: 133500 0 0 0 0 0 0 0 0 0 PRESSAVG: 133500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133500 0 0 0 0 0 0 0 0 0 ENERGY: 133500 3750.3724 6125.4768 5189.8899 1222.4702 -48.7260 -1702.0789 0.0000 11406.4132 7211.6403 33155.4580 299.8730 25943.8177 33216.1785 300.7923 PRESSURE: 133600 0 0 0 0 0 0 0 0 0 GPRESSURE: 133600 0 0 0 0 0 0 0 0 0 PRESSAVG: 133600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133600 0 0 0 0 0 0 0 0 0 ENERGY: 133600 3747.0564 6148.6687 5209.8243 1266.6210 -47.8928 -1707.0884 0.0000 11397.6789 7175.2714 33190.1394 298.3607 26014.8681 33258.7316 300.2419 PRESSURE: 133700 0 0 0 0 0 0 0 0 0 GPRESSURE: 133700 0 0 0 0 0 0 0 0 0 PRESSAVG: 133700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133700 0 0 0 0 0 0 0 0 0 ENERGY: 133700 3718.2472 6137.1578 5198.1571 1266.6938 -49.6087 -1678.1496 0.0000 11403.4009 7161.3340 33157.2325 297.7811 25995.8985 33217.0254 300.5681 PRESSURE: 133800 0 0 0 0 0 0 0 0 0 GPRESSURE: 133800 0 0 0 0 0 0 0 0 0 PRESSAVG: 133800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133800 0 0 0 0 0 0 0 0 0 ENERGY: 133800 3764.6302 6108.6500 5221.2651 1191.1587 -47.9114 -1700.2864 0.0000 11404.9331 7206.8349 33149.2743 299.6731 25942.4394 33207.6876 298.8862 PRESSURE: 133900 0 0 0 0 0 0 0 0 0 GPRESSURE: 133900 0 0 0 0 0 0 0 0 0 PRESSAVG: 133900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133900 0 0 0 0 0 0 0 0 0 ENERGY: 133900 3807.0887 6097.9865 5187.0836 1255.5075 -48.5369 -1759.0544 0.0000 11393.4238 7167.4385 33100.9372 298.0350 25933.4987 33162.3461 299.1640 PRESSURE: 134000 0 0 0 0 0 0 0 0 0 GPRESSURE: 134000 0 0 0 0 0 0 0 0 0 PRESSAVG: 134000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134000 0 0 0 0 0 0 0 0 0 TIMING: 134000 CPU: 2573.62, 0.0189563/step Wall: 2585.78, 0.0190226/step, 1.94454 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 3632.0306 6211.0584 5208.3236 1210.5579 -49.1134 -1642.2508 0.0000 11399.1573 7164.7833 33134.5468 297.9246 25969.7635 33198.5648 299.2351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134100 0 0 0 0 0 0 0 0 0 GPRESSURE: 134100 0 0 0 0 0 0 0 0 0 PRESSAVG: 134100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134100 0 0 0 0 0 0 0 0 0 ENERGY: 134100 3749.4239 6124.9567 5219.0564 1213.3726 -48.4285 -1723.0943 0.0000 11401.2313 7243.9420 33180.4601 301.2161 25936.5181 33243.7855 300.7407 PRESSURE: 134200 0 0 0 0 0 0 0 0 0 GPRESSURE: 134200 0 0 0 0 0 0 0 0 0 PRESSAVG: 134200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134200 0 0 0 0 0 0 0 0 0 ENERGY: 134200 3829.1590 6200.3041 5209.8136 1192.6410 -48.9063 -1776.6171 0.0000 11403.1778 7300.8027 33310.3749 303.5805 26009.5722 33372.8052 302.1714 PRESSURE: 134300 0 0 0 0 0 0 0 0 0 GPRESSURE: 134300 0 0 0 0 0 0 0 0 0 PRESSAVG: 134300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134300 0 0 0 0 0 0 0 0 0 ENERGY: 134300 3735.0573 6218.5970 5177.9966 1255.2085 -50.0798 -1692.7877 0.0000 11403.2123 7267.5274 33314.7315 302.1968 26047.2041 33375.6857 303.6577 PRESSURE: 134400 0 0 0 0 0 0 0 0 0 GPRESSURE: 134400 0 0 0 0 0 0 0 0 0 PRESSAVG: 134400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134400 0 0 0 0 0 0 0 0 0 ENERGY: 134400 3747.5879 6266.0072 5204.5644 1209.1565 -49.5954 -1742.8433 0.0000 11398.6058 7251.1263 33284.6094 301.5149 26033.4831 33344.9617 302.7192 PRESSURE: 134500 0 0 0 0 0 0 0 0 0 GPRESSURE: 134500 0 0 0 0 0 0 0 0 0 PRESSAVG: 134500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134500 0 0 0 0 0 0 0 0 0 ENERGY: 134500 3812.7369 6139.4972 5252.7968 1236.7199 -47.9222 -1703.0861 0.0000 11398.4493 7289.0002 33378.1920 303.0897 26089.1918 33439.8283 302.9218 PRESSURE: 134600 0 0 0 0 0 0 0 0 0 GPRESSURE: 134600 0 0 0 0 0 0 0 0 0 PRESSAVG: 134600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134600 0 0 0 0 0 0 0 0 0 ENERGY: 134600 3799.0156 6152.3701 5228.5803 1230.2387 -48.4445 -1739.4690 0.0000 11388.8108 7273.7472 33284.8492 302.4555 26011.1020 33349.9505 304.6615 PRESSURE: 134700 0 0 0 0 0 0 0 0 0 GPRESSURE: 134700 0 0 0 0 0 0 0 0 0 PRESSAVG: 134700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134700 0 0 0 0 0 0 0 0 0 ENERGY: 134700 3796.2682 6219.6551 5183.1817 1243.4724 -48.4306 -1769.7541 0.0000 11383.1009 7290.7073 33298.2009 303.1607 26007.4936 33359.4773 304.4470 PRESSURE: 134800 0 0 0 0 0 0 0 0 0 GPRESSURE: 134800 0 0 0 0 0 0 0 0 0 PRESSAVG: 134800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134800 0 0 0 0 0 0 0 0 0 ENERGY: 134800 3755.2966 6051.6743 5246.8079 1265.3375 -47.7876 -1695.0752 0.0000 11380.9707 7189.4113 33146.6355 298.9486 25957.2242 33208.0741 302.5834 PRESSURE: 134900 0 0 0 0 0 0 0 0 0 GPRESSURE: 134900 0 0 0 0 0 0 0 0 0 PRESSAVG: 134900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134900 0 0 0 0 0 0 0 0 0 ENERGY: 134900 3816.0672 6097.6183 5238.3564 1195.7967 -47.2848 -1685.8830 0.0000 11379.5593 7173.8116 33168.0416 298.3000 25994.2300 33228.7035 300.3663 PRESSURE: 135000 0 0 0 0 0 0 0 0 0 GPRESSURE: 135000 0 0 0 0 0 0 0 0 0 PRESSAVG: 135000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135000 0 0 0 0 0 0 0 0 0 TIMING: 135000 CPU: 2592.6, 0.0189841/step Wall: 2604.83, 0.0190504/step, 1.94208 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 3730.3166 6140.7546 5266.2949 1223.0039 -48.6982 -1715.4442 0.0000 11386.2282 7185.4968 33167.9526 298.7859 25982.4558 33223.8838 299.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135100 0 0 0 0 0 0 0 0 0 GPRESSURE: 135100 0 0 0 0 0 0 0 0 0 PRESSAVG: 135100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135100 0 0 0 0 0 0 0 0 0 ENERGY: 135100 3749.1403 6114.6430 5239.3121 1219.6910 -49.4155 -1749.0699 0.0000 11390.1725 7274.9360 33189.4095 302.5049 25914.4735 33251.2537 300.3712 PRESSURE: 135200 0 0 0 0 0 0 0 0 0 GPRESSURE: 135200 0 0 0 0 0 0 0 0 0 PRESSAVG: 135200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135200 0 0 0 0 0 0 0 0 0 ENERGY: 135200 3716.3322 6102.6483 5220.9376 1194.2536 -50.3356 -1716.5474 0.0000 11381.0406 7304.7680 33153.0973 303.7454 25848.3293 33215.2710 300.4537 PRESSURE: 135300 0 0 0 0 0 0 0 0 0 GPRESSURE: 135300 0 0 0 0 0 0 0 0 0 PRESSAVG: 135300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135300 0 0 0 0 0 0 0 0 0 ENERGY: 135300 3659.1607 6291.7561 5224.8803 1198.8967 -50.6844 -1753.6645 0.0000 11383.8408 7256.4045 33210.5901 301.7343 25954.1856 33274.8362 299.9727 PRESSURE: 135400 0 0 0 0 0 0 0 0 0 GPRESSURE: 135400 0 0 0 0 0 0 0 0 0 PRESSAVG: 135400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135400 0 0 0 0 0 0 0 0 0 ENERGY: 135400 3712.6265 6146.9728 5219.6505 1216.5158 -51.2304 -1696.1464 0.0000 11390.8163 7205.6849 33144.8899 299.6253 25939.2050 33210.6920 300.8648 PRESSURE: 135500 0 0 0 0 0 0 0 0 0 GPRESSURE: 135500 0 0 0 0 0 0 0 0 0 PRESSAVG: 135500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135500 0 0 0 0 0 0 0 0 0 ENERGY: 135500 3724.5995 6059.1045 5186.0217 1250.4597 -50.5106 -1666.8770 0.0000 11391.0814 7174.6044 33068.4837 298.3329 25893.8792 33127.5354 299.0330 PRESSURE: 135600 0 0 0 0 0 0 0 0 0 GPRESSURE: 135600 0 0 0 0 0 0 0 0 0 PRESSAVG: 135600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135600 0 0 0 0 0 0 0 0 0 ENERGY: 135600 3765.2014 6135.7091 5232.6265 1236.6373 -50.5310 -1761.8407 0.0000 11387.1261 7128.5831 33073.5120 296.4193 25944.9288 33132.4233 298.0178 PRESSURE: 135700 0 0 0 0 0 0 0 0 0 GPRESSURE: 135700 0 0 0 0 0 0 0 0 0 PRESSAVG: 135700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135700 0 0 0 0 0 0 0 0 0 ENERGY: 135700 3723.8989 6227.1191 5190.1646 1226.3987 -49.9099 -1751.0581 0.0000 11377.6344 7135.9904 33080.2381 296.7273 25944.2477 33148.3966 299.1801 PRESSURE: 135800 0 0 0 0 0 0 0 0 0 GPRESSURE: 135800 0 0 0 0 0 0 0 0 0 PRESSAVG: 135800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135800 0 0 0 0 0 0 0 0 0 ENERGY: 135800 3723.3531 6201.3451 5160.1594 1210.7640 -48.4636 -1771.1251 0.0000 11382.9564 7153.1357 33012.1251 297.4402 25858.9894 33077.1557 297.9565 PRESSURE: 135900 0 0 0 0 0 0 0 0 0 GPRESSURE: 135900 0 0 0 0 0 0 0 0 0 PRESSAVG: 135900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135900 0 0 0 0 0 0 0 0 0 ENERGY: 135900 3785.7656 6194.4247 5207.1571 1212.4843 -48.5718 -1709.3819 0.0000 11379.6006 7127.8646 33149.3432 296.3894 26021.4786 33206.8242 299.3377 PRESSURE: 136000 0 0 0 0 0 0 0 0 0 GPRESSURE: 136000 0 0 0 0 0 0 0 0 0 PRESSAVG: 136000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136000 0 0 0 0 0 0 0 0 0 TIMING: 136000 CPU: 2611.62, 0.0190156/step Wall: 2623.96, 0.0191374/step, 1.94564 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 3753.4692 6118.9661 5223.3076 1248.9841 -48.4304 -1722.5661 0.0000 11382.4209 7160.4238 33116.5752 297.7433 25956.1514 33180.2950 299.7112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136100 0 0 0 0 0 0 0 0 0 GPRESSURE: 136100 0 0 0 0 0 0 0 0 0 PRESSAVG: 136100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136100 0 0 0 0 0 0 0 0 0 ENERGY: 136100 3691.5012 6096.9855 5225.7478 1226.1636 -48.0346 -1627.9370 0.0000 11384.9844 7187.5542 33136.9650 298.8714 25949.4108 33200.6904 299.5860 PRESSURE: 136200 0 0 0 0 0 0 0 0 0 GPRESSURE: 136200 0 0 0 0 0 0 0 0 0 PRESSAVG: 136200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136200 0 0 0 0 0 0 0 0 0 ENERGY: 136200 3755.2369 6184.4074 5215.0672 1262.2400 -50.1934 -1761.2925 0.0000 11391.0323 7200.1096 33196.6075 299.3935 25996.4979 33263.8582 300.3760 LDB: ============= START OF LOAD BALANCING ============== 2629.83 LDB: ============== END OF LOAD BALANCING =============== 2629.83 LDB: =============== DONE WITH MIGRATION ================ 2629.83 PRESSURE: 136300 0 0 0 0 0 0 0 0 0 GPRESSURE: 136300 0 0 0 0 0 0 0 0 0 PRESSAVG: 136300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136300 0 0 0 0 0 0 0 0 0 ENERGY: 136300 3682.2231 6116.5413 5227.9667 1231.0333 -49.9329 -1735.2687 0.0000 11392.3137 7213.2402 33078.1167 299.9395 25864.8765 33141.9313 300.3854 LDB: ============= START OF LOAD BALANCING ============== 2631.75 LDB: ============== END OF LOAD BALANCING =============== 2631.75 LDB: =============== DONE WITH MIGRATION ================ 2631.76 PRESSURE: 136400 0 0 0 0 0 0 0 0 0 GPRESSURE: 136400 0 0 0 0 0 0 0 0 0 PRESSAVG: 136400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136400 0 0 0 0 0 0 0 0 0 ENERGY: 136400 3693.2587 6223.8334 5230.5231 1211.6119 -47.3830 -1759.7010 0.0000 11387.3605 7153.1389 33092.6426 297.4404 25939.5037 33155.5092 299.6360 PRESSURE: 136500 0 0 0 0 0 0 0 0 0 GPRESSURE: 136500 0 0 0 0 0 0 0 0 0 PRESSAVG: 136500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136500 0 0 0 0 0 0 0 0 0 ENERGY: 136500 3788.5501 6092.8323 5206.6071 1224.4687 -49.2664 -1770.9513 0.0000 11393.8231 7166.1226 33052.1861 297.9802 25886.0635 33110.2548 298.6477 PRESSURE: 136600 0 0 0 0 0 0 0 0 0 GPRESSURE: 136600 0 0 0 0 0 0 0 0 0 PRESSAVG: 136600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136600 0 0 0 0 0 0 0 0 0 ENERGY: 136600 3794.0784 6221.4569 5185.2126 1213.7779 -51.9185 -1748.2549 0.0000 11386.2748 7117.1203 33117.7475 295.9426 26000.6273 33177.4817 299.4365 PRESSURE: 136700 0 0 0 0 0 0 0 0 0 GPRESSURE: 136700 0 0 0 0 0 0 0 0 0 PRESSAVG: 136700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136700 0 0 0 0 0 0 0 0 0 ENERGY: 136700 3722.2856 6111.2995 5187.3069 1216.3077 -51.0179 -1675.8657 0.0000 11378.8028 7294.7535 33183.8726 303.3289 25889.1191 33245.3915 300.4316 PRESSURE: 136800 0 0 0 0 0 0 0 0 0 GPRESSURE: 136800 0 0 0 0 0 0 0 0 0 PRESSAVG: 136800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136800 0 0 0 0 0 0 0 0 0 ENERGY: 136800 3748.5616 6146.3351 5192.0874 1199.8158 -50.6139 -1702.3702 0.0000 11377.2769 7226.5771 33137.6698 300.4941 25911.0927 33198.7032 301.0610 PRESSURE: 136900 0 0 0 0 0 0 0 0 0 GPRESSURE: 136900 0 0 0 0 0 0 0 0 0 PRESSAVG: 136900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136900 0 0 0 0 0 0 0 0 0 ENERGY: 136900 3768.3828 6060.8795 5160.9484 1217.7923 -49.8861 -1664.6002 0.0000 11386.4611 7244.4355 33124.4134 301.2366 25879.9779 33185.4799 300.1926 PRESSURE: 137000 0 0 0 0 0 0 0 0 0 GPRESSURE: 137000 0 0 0 0 0 0 0 0 0 PRESSAVG: 137000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137000 0 0 0 0 0 0 0 0 0 TIMING: 137000 CPU: 2630.64, 0.0190268/step Wall: 2643.06, 0.0190979/step, 1.93631 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 3743.8605 6167.0297 5188.5984 1230.4640 -49.5060 -1749.6161 0.0000 11390.7308 7144.6984 33066.2597 297.0894 25921.5614 33130.2610 298.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137100 0 0 0 0 0 0 0 0 0 GPRESSURE: 137100 0 0 0 0 0 0 0 0 0 PRESSAVG: 137100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137100 0 0 0 0 0 0 0 0 0 ENERGY: 137100 3712.2149 6097.9819 5230.7133 1235.9446 -49.4024 -1737.3364 0.0000 11383.0688 7174.1136 33047.2984 298.3125 25873.1848 33111.2977 298.3934 PRESSURE: 137200 0 0 0 0 0 0 0 0 0 GPRESSURE: 137200 0 0 0 0 0 0 0 0 0 PRESSAVG: 137200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137200 0 0 0 0 0 0 0 0 0 ENERGY: 137200 3722.1303 6169.0108 5240.5631 1211.6530 -49.0822 -1746.4338 0.0000 11376.9719 7029.2074 32954.0205 292.2871 25924.8131 33022.8900 296.7758 PRESSURE: 137300 0 0 0 0 0 0 0 0 0 GPRESSURE: 137300 0 0 0 0 0 0 0 0 0 PRESSAVG: 137300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137300 0 0 0 0 0 0 0 0 0 ENERGY: 137300 3782.0043 6025.5400 5203.2774 1241.5716 -49.2441 -1737.8784 0.0000 11379.9459 7110.3132 32955.5299 295.6596 25845.2167 33013.6579 296.6208 PRESSURE: 137400 0 0 0 0 0 0 0 0 0 GPRESSURE: 137400 0 0 0 0 0 0 0 0 0 PRESSAVG: 137400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137400 0 0 0 0 0 0 0 0 0 ENERGY: 137400 3666.0096 6246.5889 5219.0234 1209.9305 -48.9981 -1696.2051 0.0000 11382.9087 7056.8654 33036.1235 293.4371 25979.2581 33099.9583 296.2333 PRESSURE: 137500 0 0 0 0 0 0 0 0 0 GPRESSURE: 137500 0 0 0 0 0 0 0 0 0 PRESSAVG: 137500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137500 0 0 0 0 0 0 0 0 0 ENERGY: 137500 3644.6812 6097.9162 5239.1704 1237.5620 -48.5380 -1676.0607 0.0000 11379.0137 7128.3129 33002.0576 296.4081 25873.7447 33065.6086 297.0906 PRESSURE: 137600 0 0 0 0 0 0 0 0 0 GPRESSURE: 137600 0 0 0 0 0 0 0 0 0 PRESSAVG: 137600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137600 0 0 0 0 0 0 0 0 0 ENERGY: 137600 3636.1051 6227.1907 5240.8630 1217.4797 -47.0520 -1696.3602 0.0000 11377.5635 7122.2339 33078.0237 296.1553 25955.7899 33138.4269 298.6135 PRESSURE: 137700 0 0 0 0 0 0 0 0 0 GPRESSURE: 137700 0 0 0 0 0 0 0 0 0 PRESSAVG: 137700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137700 0 0 0 0 0 0 0 0 0 ENERGY: 137700 3741.1756 6082.0838 5230.4284 1263.1446 -47.1004 -1711.8186 0.0000 11372.1093 7256.3192 33186.3420 301.7308 25930.0227 33249.0015 300.9039 PRESSURE: 137800 0 0 0 0 0 0 0 0 0 GPRESSURE: 137800 0 0 0 0 0 0 0 0 0 PRESSAVG: 137800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137800 0 0 0 0 0 0 0 0 0 ENERGY: 137800 3775.3616 6129.6075 5196.1346 1236.1827 -46.4360 -1694.4328 0.0000 11362.7409 7172.8066 33131.9652 298.2582 25959.1586 33200.9086 300.3205 PRESSURE: 137900 0 0 0 0 0 0 0 0 0 GPRESSURE: 137900 0 0 0 0 0 0 0 0 0 PRESSAVG: 137900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137900 0 0 0 0 0 0 0 0 0 ENERGY: 137900 3765.6211 6100.7393 5197.4351 1196.8704 -47.4675 -1709.5309 0.0000 11369.1845 7208.1938 33081.0458 299.7296 25872.8520 33145.1171 299.6059 PRESSURE: 138000 0 0 0 0 0 0 0 0 0 GPRESSURE: 138000 0 0 0 0 0 0 0 0 0 PRESSAVG: 138000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138000 0 0 0 0 0 0 0 0 0 TIMING: 138000 CPU: 2649.68, 0.0190339/step Wall: 2662.16, 0.019103/step, 1.93153 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 3692.2318 6151.4789 5202.9034 1248.8008 -48.5080 -1731.5976 0.0000 11374.5629 7118.2294 33008.1016 295.9888 25889.8722 33077.6167 297.8500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 138100 0 0 0 0 0 0 0 0 0 GPRESSURE: 138100 0 0 0 0 0 0 0 0 0 PRESSAVG: 138100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138100 0 0 0 0 0 0 0 0 0 ENERGY: 138100 3729.6936 6092.6147 5186.7873 1186.2395 -48.3761 -1710.9072 0.0000 11372.3453 7285.0563 33093.4534 302.9257 25808.3970 33162.7491 298.6681 PRESSURE: 138200 0 0 0 0 0 0 0 0 0 GPRESSURE: 138200 0 0 0 0 0 0 0 0 0 PRESSAVG: 138200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138200 0 0 0 0 0 0 0 0 0 ENERGY: 138200 3716.9758 6153.6635 5187.4006 1228.8988 -47.0447 -1705.6775 0.0000 11372.0198 7091.8738 32998.1100 294.8928 25906.2363 33054.9211 299.5305 PRESSURE: 138300 0 0 0 0 0 0 0 0 0 GPRESSURE: 138300 0 0 0 0 0 0 0 0 0 PRESSAVG: 138300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138300 0 0 0 0 0 0 0 0 0 ENERGY: 138300 3724.5884 6194.6790 5182.1221 1203.9470 -49.0202 -1718.6435 0.0000 11374.5660 7140.2519 33052.4906 296.9045 25912.2387 33114.1229 297.3768 PRESSURE: 138400 0 0 0 0 0 0 0 0 0 GPRESSURE: 138400 0 0 0 0 0 0 0 0 0 PRESSAVG: 138400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138400 0 0 0 0 0 0 0 0 0 ENERGY: 138400 3795.3469 6070.2806 5171.3312 1226.8665 -47.5087 -1720.0527 0.0000 11381.5327 7133.5293 33011.3258 296.6250 25877.7965 33067.6252 298.1074 PRESSURE: 138500 0 0 0 0 0 0 0 0 0 GPRESSURE: 138500 0 0 0 0 0 0 0 0 0 PRESSAVG: 138500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138500 0 0 0 0 0 0 0 0 0 ENERGY: 138500 3734.8382 6116.3986 5179.4326 1245.6913 -48.7567 -1700.0264 0.0000 11388.9088 7181.0486 33097.5350 298.6009 25916.4864 33159.7134 300.1565 PRESSURE: 138600 0 0 0 0 0 0 0 0 0 GPRESSURE: 138600 0 0 0 0 0 0 0 0 0 PRESSAVG: 138600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138600 0 0 0 0 0 0 0 0 0 ENERGY: 138600 3691.2939 6219.3525 5211.2635 1220.8983 -46.5556 -1723.7318 0.0000 11377.1414 7160.0786 33109.7409 297.7289 25949.6622 33176.6016 298.1096 PRESSURE: 138700 0 0 0 0 0 0 0 0 0 GPRESSURE: 138700 0 0 0 0 0 0 0 0 0 PRESSAVG: 138700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138700 0 0 0 0 0 0 0 0 0 ENERGY: 138700 3771.8942 6145.5327 5152.1292 1215.3642 -47.1126 -1756.0107 0.0000 11370.4081 7274.9954 33127.2005 302.5074 25852.2051 33182.9568 300.1724 PRESSURE: 138800 0 0 0 0 0 0 0 0 0 GPRESSURE: 138800 0 0 0 0 0 0 0 0 0 PRESSAVG: 138800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138800 0 0 0 0 0 0 0 0 0 ENERGY: 138800 3761.0389 6112.1879 5215.5491 1179.9073 -46.3781 -1739.8287 0.0000 11370.7656 7237.7832 33091.0251 300.9600 25853.2419 33155.2497 300.5457 PRESSURE: 138900 0 0 0 0 0 0 0 0 0 GPRESSURE: 138900 0 0 0 0 0 0 0 0 0 PRESSAVG: 138900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138900 0 0 0 0 0 0 0 0 0 ENERGY: 138900 3741.2783 6184.8275 5242.2934 1225.1835 -47.2147 -1708.7895 0.0000 11363.5097 7164.3707 33165.4588 297.9074 26001.0882 33227.4484 300.4845 PRESSURE: 139000 0 0 0 0 0 0 0 0 0 GPRESSURE: 139000 0 0 0 0 0 0 0 0 0 PRESSAVG: 139000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139000 0 0 0 0 0 0 0 0 0 TIMING: 139000 CPU: 2668.72, 0.0190396/step Wall: 2681.29, 0.0191263/step, 1.92856 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 3712.1413 6097.6989 5244.7356 1248.4390 -46.0616 -1720.5843 0.0000 11362.5949 7210.8201 33109.7838 299.8388 25898.9637 33172.5949 300.6021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139100 0 0 0 0 0 0 0 0 0 GPRESSURE: 139100 0 0 0 0 0 0 0 0 0 PRESSAVG: 139100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139100 0 0 0 0 0 0 0 0 0 ENERGY: 139100 3755.1394 6111.9591 5180.3008 1221.2087 -47.1710 -1698.9864 0.0000 11372.4128 7198.2746 33093.1380 299.3172 25894.8634 33156.5341 300.6065 PRESSURE: 139200 0 0 0 0 0 0 0 0 0 GPRESSURE: 139200 0 0 0 0 0 0 0 0 0 PRESSAVG: 139200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139200 0 0 0 0 0 0 0 0 0 ENERGY: 139200 3788.8494 6218.9113 5183.5022 1228.9146 -47.5363 -1779.2636 0.0000 11379.5150 7146.4060 33119.2986 297.1604 25972.8926 33185.1842 299.1154 PRESSURE: 139300 0 0 0 0 0 0 0 0 0 GPRESSURE: 139300 0 0 0 0 0 0 0 0 0 PRESSAVG: 139300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139300 0 0 0 0 0 0 0 0 0 ENERGY: 139300 3742.6827 6064.0979 5182.4991 1244.7726 -46.8277 -1701.8807 0.0000 11382.1314 7265.6248 33133.1003 302.1177 25867.4755 33199.1842 299.8372 PRESSURE: 139400 0 0 0 0 0 0 0 0 0 GPRESSURE: 139400 0 0 0 0 0 0 0 0 0 PRESSAVG: 139400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139400 0 0 0 0 0 0 0 0 0 ENERGY: 139400 3730.8290 6141.1260 5165.5762 1220.5265 -47.3902 -1728.0215 0.0000 11385.9881 7282.2576 33150.8917 302.8093 25868.6341 33217.6097 300.6934 PRESSURE: 139500 0 0 0 0 0 0 0 0 0 GPRESSURE: 139500 0 0 0 0 0 0 0 0 0 PRESSAVG: 139500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139500 0 0 0 0 0 0 0 0 0 ENERGY: 139500 3718.8562 6184.1390 5173.4954 1244.4775 -49.1177 -1708.2369 0.0000 11381.0905 7303.5321 33248.2361 303.6940 25944.7040 33309.0972 302.3302 PRESSURE: 139600 0 0 0 0 0 0 0 0 0 GPRESSURE: 139600 0 0 0 0 0 0 0 0 0 PRESSAVG: 139600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139600 0 0 0 0 0 0 0 0 0 ENERGY: 139600 3796.6861 6139.3140 5194.1773 1232.2923 -48.5024 -1704.8660 0.0000 11382.0333 7244.1167 33235.2514 301.2234 25991.1347 33296.8922 301.5674 PRESSURE: 139700 0 0 0 0 0 0 0 0 0 GPRESSURE: 139700 0 0 0 0 0 0 0 0 0 PRESSAVG: 139700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139700 0 0 0 0 0 0 0 0 0 ENERGY: 139700 3735.5938 6255.9622 5187.9009 1216.2868 -48.9073 -1692.3311 0.0000 11382.5244 7297.9176 33334.9473 303.4605 26037.0297 33395.9547 303.3192 PRESSURE: 139800 0 0 0 0 0 0 0 0 0 GPRESSURE: 139800 0 0 0 0 0 0 0 0 0 PRESSAVG: 139800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139800 0 0 0 0 0 0 0 0 0 ENERGY: 139800 3702.6317 6131.9906 5202.8309 1274.3410 -47.4404 -1686.1519 0.0000 11386.3968 7363.3146 33327.9132 306.1798 25964.5986 33387.1233 303.3155 PRESSURE: 139900 0 0 0 0 0 0 0 0 0 GPRESSURE: 139900 0 0 0 0 0 0 0 0 0 PRESSAVG: 139900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139900 0 0 0 0 0 0 0 0 0 ENERGY: 139900 3700.3476 6171.2151 5216.4680 1228.2158 -50.1886 -1636.2080 0.0000 11390.0188 7299.1267 33318.9956 303.5108 26019.8688 33376.8462 303.7916 PRESSURE: 140000 0 0 0 0 0 0 0 0 0 GPRESSURE: 140000 0 0 0 0 0 0 0 0 0 PRESSAVG: 140000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140000 0 0 0 0 0 0 0 0 0 TIMING: 140000 CPU: 2687.66, 0.0189479/step Wall: 2700.33, 0.0190417/step, 1.91475 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 3755.1192 6133.1207 5240.1448 1263.7760 -48.3147 -1707.8664 0.0000 11393.2528 7252.6233 33281.8558 301.5771 26029.2326 33347.3359 302.8567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140100 0 0 0 0 0 0 0 0 0 GPRESSURE: 140100 0 0 0 0 0 0 0 0 0 PRESSAVG: 140100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140100 0 0 0 0 0 0 0 0 0 ENERGY: 140100 3850.7860 6188.6022 5241.0166 1278.4771 -47.6917 -1764.2975 0.0000 11404.1143 7155.3192 33306.3260 297.5310 26151.0069 33366.7754 303.1007 PRESSURE: 140200 0 0 0 0 0 0 0 0 0 GPRESSURE: 140200 0 0 0 0 0 0 0 0 0 PRESSAVG: 140200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140200 0 0 0 0 0 0 0 0 0 ENERGY: 140200 3781.9309 6069.3163 5222.8955 1229.3133 -47.6825 -1652.5910 0.0000 11397.4361 7255.0421 33255.6606 301.6777 26000.6185 33317.6482 302.3425 LDB: ============= START OF LOAD BALANCING ============== 2706.17 LDB: ============== END OF LOAD BALANCING =============== 2706.17 LDB: =============== DONE WITH MIGRATION ================ 2706.17 PRESSURE: 140300 0 0 0 0 0 0 0 0 0 GPRESSURE: 140300 0 0 0 0 0 0 0 0 0 PRESSAVG: 140300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140300 0 0 0 0 0 0 0 0 0 ENERGY: 140300 3691.9231 6069.8715 5281.9319 1255.5157 -46.5025 -1717.3890 0.0000 11396.1805 7307.1368 33238.6680 303.8439 25931.5312 33306.3342 300.7103 LDB: ============= START OF LOAD BALANCING ============== 2708.09 LDB: ============== END OF LOAD BALANCING =============== 2708.09 LDB: =============== DONE WITH MIGRATION ================ 2708.09 PRESSURE: 140400 0 0 0 0 0 0 0 0 0 GPRESSURE: 140400 0 0 0 0 0 0 0 0 0 PRESSAVG: 140400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140400 0 0 0 0 0 0 0 0 0 ENERGY: 140400 3769.1546 6169.0593 5224.7068 1232.0413 -46.3189 -1765.8904 0.0000 11383.9465 7187.1944 33153.8936 298.8564 25966.6992 33214.0780 300.8577 PRESSURE: 140500 0 0 0 0 0 0 0 0 0 GPRESSURE: 140500 0 0 0 0 0 0 0 0 0 PRESSAVG: 140500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140500 0 0 0 0 0 0 0 0 0 ENERGY: 140500 3823.2584 6119.8777 5236.9931 1262.2439 -47.3840 -1755.7669 0.0000 11373.7356 7147.4139 33160.3717 297.2023 26012.9578 33221.5837 300.6117 PRESSURE: 140600 0 0 0 0 0 0 0 0 0 GPRESSURE: 140600 0 0 0 0 0 0 0 0 0 PRESSAVG: 140600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140600 0 0 0 0 0 0 0 0 0 ENERGY: 140600 3710.0685 6197.0171 5219.1847 1258.6138 -48.0686 -1715.5557 0.0000 11380.5037 7258.9640 33260.7274 301.8408 26001.7633 33322.3099 302.0984 PRESSURE: 140700 0 0 0 0 0 0 0 0 0 GPRESSURE: 140700 0 0 0 0 0 0 0 0 0 PRESSAVG: 140700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140700 0 0 0 0 0 0 0 0 0 ENERGY: 140700 3881.0973 6095.3668 5198.6982 1235.6631 -47.6927 -1701.7760 0.0000 11374.2924 7313.5242 33349.1732 304.1095 26035.6491 33410.7054 305.1122 PRESSURE: 140800 0 0 0 0 0 0 0 0 0 GPRESSURE: 140800 0 0 0 0 0 0 0 0 0 PRESSAVG: 140800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140800 0 0 0 0 0 0 0 0 0 ENERGY: 140800 3832.0676 6123.0312 5201.9343 1186.1336 -47.4053 -1725.8226 0.0000 11371.8704 7347.6875 33289.4968 305.5300 25941.8092 33354.8611 304.1496 PRESSURE: 140900 0 0 0 0 0 0 0 0 0 GPRESSURE: 140900 0 0 0 0 0 0 0 0 0 PRESSAVG: 140900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140900 0 0 0 0 0 0 0 0 0 ENERGY: 140900 3796.0868 6155.4095 5250.2932 1212.4290 -47.2733 -1745.1202 0.0000 11382.4247 7273.9607 33278.2104 302.4643 26004.2496 33338.6862 304.2730 PRESSURE: 141000 0 0 0 0 0 0 0 0 0 GPRESSURE: 141000 0 0 0 0 0 0 0 0 0 PRESSAVG: 141000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141000 0 0 0 0 0 0 0 0 0 TIMING: 141000 CPU: 2706.69, 0.0190211/step Wall: 2719.42, 0.0190899/step, 1.91429 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 3763.0739 6157.4879 5199.9190 1261.4603 -46.1520 -1739.7555 0.0000 11383.8565 7348.0690 33327.9591 305.5459 25979.8901 33388.9008 304.2062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 141100 0 0 0 0 0 0 0 0 0 GPRESSURE: 141100 0 0 0 0 0 0 0 0 0 PRESSAVG: 141100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141100 0 0 0 0 0 0 0 0 0 ENERGY: 141100 3848.4468 6056.5776 5229.7642 1217.6600 -46.9386 -1704.9768 0.0000 11389.3912 7235.5355 33225.4599 300.8666 25989.9243 33286.5372 302.9024 PRESSURE: 141200 0 0 0 0 0 0 0 0 0 GPRESSURE: 141200 0 0 0 0 0 0 0 0 0 PRESSAVG: 141200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141200 0 0 0 0 0 0 0 0 0 ENERGY: 141200 3805.2392 6248.4605 5165.0859 1203.2943 -46.5008 -1756.9519 0.0000 11390.7925 7269.9994 33279.4191 302.2996 26009.4197 33345.5356 302.2243 PRESSURE: 141300 0 0 0 0 0 0 0 0 0 GPRESSURE: 141300 0 0 0 0 0 0 0 0 0 PRESSAVG: 141300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141300 0 0 0 0 0 0 0 0 0 ENERGY: 141300 3818.2323 6070.5301 5193.4596 1216.2735 -48.3232 -1727.6483 0.0000 11381.0503 7335.6097 33239.1841 305.0278 25903.5744 33308.1259 303.9382 PRESSURE: 141400 0 0 0 0 0 0 0 0 0 GPRESSURE: 141400 0 0 0 0 0 0 0 0 0 PRESSAVG: 141400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141400 0 0 0 0 0 0 0 0 0 ENERGY: 141400 3773.8088 6156.1418 5252.9381 1196.5342 -48.6790 -1758.8844 0.0000 11373.4160 7311.3372 33256.6126 304.0185 25945.2754 33322.9383 303.4426 PRESSURE: 141500 0 0 0 0 0 0 0 0 0 GPRESSURE: 141500 0 0 0 0 0 0 0 0 0 PRESSAVG: 141500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141500 0 0 0 0 0 0 0 0 0 ENERGY: 141500 3800.0187 6178.9237 5269.9545 1195.2784 -46.3161 -1766.4527 0.0000 11371.7336 7309.6021 33312.7422 303.9464 26003.1401 33380.7171 303.4595 PRESSURE: 141600 0 0 0 0 0 0 0 0 0 GPRESSURE: 141600 0 0 0 0 0 0 0 0 0 PRESSAVG: 141600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141600 0 0 0 0 0 0 0 0 0 ENERGY: 141600 3681.2933 6172.9155 5287.0938 1212.9553 -47.4762 -1718.3820 0.0000 11372.0320 7302.5198 33262.9515 303.6519 25960.4317 33324.3599 303.6395 PRESSURE: 141700 0 0 0 0 0 0 0 0 0 GPRESSURE: 141700 0 0 0 0 0 0 0 0 0 PRESSAVG: 141700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141700 0 0 0 0 0 0 0 0 0 ENERGY: 141700 3738.9446 6086.2664 5247.3251 1287.7455 -46.9825 -1747.9947 0.0000 11372.9494 7275.2165 33213.4703 302.5166 25938.2537 33272.2770 303.5705 PRESSURE: 141800 0 0 0 0 0 0 0 0 0 GPRESSURE: 141800 0 0 0 0 0 0 0 0 0 PRESSAVG: 141800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141800 0 0 0 0 0 0 0 0 0 ENERGY: 141800 3792.1023 6097.5508 5203.9465 1219.2575 -45.2012 -1816.8588 0.0000 11373.3443 7347.3813 33171.5228 305.5173 25824.1415 33238.4648 302.6160 PRESSURE: 141900 0 0 0 0 0 0 0 0 0 GPRESSURE: 141900 0 0 0 0 0 0 0 0 0 PRESSAVG: 141900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141900 0 0 0 0 0 0 0 0 0 ENERGY: 141900 3746.3116 6062.1413 5260.2518 1263.3643 -46.0581 -1745.5107 0.0000 11370.2252 7240.5753 33151.3007 301.0761 25910.7254 33210.4954 301.9736 PRESSURE: 142000 0 0 0 0 0 0 0 0 0 GPRESSURE: 142000 0 0 0 0 0 0 0 0 0 PRESSAVG: 142000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142000 0 0 0 0 0 0 0 0 0 TIMING: 142000 CPU: 2725.73, 0.0190434/step Wall: 2738.53, 0.0191092/step, 1.91092 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 3745.6661 6113.6572 5259.0892 1197.9337 -45.6902 -1714.0475 0.0000 11365.2684 7296.9299 33218.8069 303.4194 25921.8770 33290.4049 301.4367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142100 0 0 0 0 0 0 0 0 0 GPRESSURE: 142100 0 0 0 0 0 0 0 0 0 PRESSAVG: 142100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142100 0 0 0 0 0 0 0 0 0 ENERGY: 142100 3720.3600 6186.8460 5236.2705 1220.4396 -47.5497 -1703.5111 0.0000 11365.7190 7225.6154 33204.1897 300.4541 25978.5743 33264.7207 301.5001 PRESSURE: 142200 0 0 0 0 0 0 0 0 0 GPRESSURE: 142200 0 0 0 0 0 0 0 0 0 PRESSAVG: 142200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142200 0 0 0 0 0 0 0 0 0 ENERGY: 142200 3700.2133 6042.1792 5277.2842 1286.5578 -47.1396 -1690.1349 0.0000 11364.5950 7278.6015 33212.1566 302.6573 25933.5551 33278.6157 302.5884 PRESSURE: 142300 0 0 0 0 0 0 0 0 0 GPRESSURE: 142300 0 0 0 0 0 0 0 0 0 PRESSAVG: 142300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142300 0 0 0 0 0 0 0 0 0 ENERGY: 142300 3703.7444 6178.0256 5225.8743 1207.6906 -47.7045 -1712.4603 0.0000 11366.1878 7360.9058 33282.2637 306.0797 25921.3579 33341.3385 303.6649 PRESSURE: 142400 0 0 0 0 0 0 0 0 0 GPRESSURE: 142400 0 0 0 0 0 0 0 0 0 PRESSAVG: 142400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142400 0 0 0 0 0 0 0 0 0 ENERGY: 142400 3733.4914 6103.1167 5222.9988 1243.4215 -46.5619 -1778.4443 0.0000 11375.8413 7321.2576 33175.1211 304.4310 25853.8635 33240.0181 301.8694 PRESSURE: 142500 0 0 0 0 0 0 0 0 0 GPRESSURE: 142500 0 0 0 0 0 0 0 0 0 PRESSAVG: 142500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142500 0 0 0 0 0 0 0 0 0 ENERGY: 142500 3690.8362 6197.3638 5219.8280 1238.6391 -46.8233 -1771.6330 0.0000 11373.1637 7247.5713 33148.9459 301.3670 25901.3746 33211.4187 301.4607 PRESSURE: 142600 0 0 0 0 0 0 0 0 0 GPRESSURE: 142600 0 0 0 0 0 0 0 0 0 PRESSAVG: 142600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142600 0 0 0 0 0 0 0 0 0 ENERGY: 142600 3751.7976 6159.1001 5164.2224 1241.2170 -47.2464 -1726.7359 0.0000 11374.8133 7282.3768 33199.5449 302.8143 25917.1681 33268.5029 300.2803 PRESSURE: 142700 0 0 0 0 0 0 0 0 0 GPRESSURE: 142700 0 0 0 0 0 0 0 0 0 PRESSAVG: 142700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142700 0 0 0 0 0 0 0 0 0 ENERGY: 142700 3789.0498 6140.5953 5188.6181 1230.1188 -44.9841 -1767.0959 0.0000 11376.7440 7231.4145 33144.4606 300.6952 25913.0461 33207.1783 301.7649 PRESSURE: 142800 0 0 0 0 0 0 0 0 0 GPRESSURE: 142800 0 0 0 0 0 0 0 0 0 PRESSAVG: 142800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142800 0 0 0 0 0 0 0 0 0 ENERGY: 142800 3747.5662 6127.9792 5216.4752 1248.9254 -44.5512 -1721.1385 0.0000 11379.0151 7192.2118 33146.4831 299.0651 25954.2713 33209.1535 301.1863 PRESSURE: 142900 0 0 0 0 0 0 0 0 0 GPRESSURE: 142900 0 0 0 0 0 0 0 0 0 PRESSAVG: 142900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142900 0 0 0 0 0 0 0 0 0 ENERGY: 142900 3783.6450 6172.8557 5182.6735 1262.2166 -46.2479 -1750.6070 0.0000 11380.6849 7200.9313 33186.1521 299.4277 25985.2208 33247.6601 299.7271 PRESSURE: 143000 0 0 0 0 0 0 0 0 0 GPRESSURE: 143000 0 0 0 0 0 0 0 0 0 PRESSAVG: 143000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143000 0 0 0 0 0 0 0 0 0 TIMING: 143000 CPU: 2744.76, 0.019031/step Wall: 2757.66, 0.0191328/step, 1.90797 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 3778.1986 6094.2144 5212.5411 1257.2183 -47.1076 -1729.8402 0.0000 11371.1490 7163.3236 33099.6972 297.8639 25936.3736 33161.4180 300.1967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143100 0 0 0 0 0 0 0 0 0 GPRESSURE: 143100 0 0 0 0 0 0 0 0 0 PRESSAVG: 143100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143100 0 0 0 0 0 0 0 0 0 ENERGY: 143100 3764.1197 6162.1684 5160.5402 1218.2598 -45.8965 -1778.4044 0.0000 11372.4033 7206.1418 33059.3323 299.6443 25853.1905 33121.2516 298.3860 PRESSURE: 143200 0 0 0 0 0 0 0 0 0 GPRESSURE: 143200 0 0 0 0 0 0 0 0 0 PRESSAVG: 143200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143200 0 0 0 0 0 0 0 0 0 ENERGY: 143200 3726.2087 6108.7947 5204.7749 1190.4260 -45.1652 -1771.6188 0.0000 11375.2657 7158.6035 32947.2895 297.6676 25788.6860 33018.9190 297.8486 PRESSURE: 143300 0 0 0 0 0 0 0 0 0 GPRESSURE: 143300 0 0 0 0 0 0 0 0 0 PRESSAVG: 143300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143300 0 0 0 0 0 0 0 0 0 ENERGY: 143300 3628.5020 6099.4853 5217.6386 1236.3396 -45.7415 -1752.8982 0.0000 11383.0364 7159.9647 32926.3270 297.7242 25766.3622 32986.1151 295.8559 PRESSURE: 143400 0 0 0 0 0 0 0 0 0 GPRESSURE: 143400 0 0 0 0 0 0 0 0 0 PRESSAVG: 143400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143400 0 0 0 0 0 0 0 0 0 ENERGY: 143400 3752.5066 6000.8741 5251.4520 1235.3171 -46.1419 -1730.9375 0.0000 11386.3417 7067.1178 32916.5300 293.8634 25849.4122 32976.1290 294.7436 PRESSURE: 143500 0 0 0 0 0 0 0 0 0 GPRESSURE: 143500 0 0 0 0 0 0 0 0 0 PRESSAVG: 143500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143500 0 0 0 0 0 0 0 0 0 ENERGY: 143500 3755.9730 6134.7475 5222.0568 1223.6099 -46.7605 -1761.3113 0.0000 11380.5542 7074.4132 32983.2829 294.1668 25908.8697 33043.4847 298.0506 PRESSURE: 143600 0 0 0 0 0 0 0 0 0 GPRESSURE: 143600 0 0 0 0 0 0 0 0 0 PRESSAVG: 143600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143600 0 0 0 0 0 0 0 0 0 ENERGY: 143600 3647.9282 6120.4389 5245.2313 1247.1501 -46.9488 -1679.2391 0.0000 11377.8300 7122.0384 33034.4290 296.1471 25912.3906 33096.4602 296.2290 PRESSURE: 143700 0 0 0 0 0 0 0 0 0 GPRESSURE: 143700 0 0 0 0 0 0 0 0 0 PRESSAVG: 143700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143700 0 0 0 0 0 0 0 0 0 ENERGY: 143700 3687.5886 6101.5552 5258.4127 1226.5444 -45.7320 -1718.1483 0.0000 11373.9906 7139.0591 33023.2703 296.8549 25884.2112 33084.3924 296.8564 PRESSURE: 143800 0 0 0 0 0 0 0 0 0 GPRESSURE: 143800 0 0 0 0 0 0 0 0 0 PRESSAVG: 143800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143800 0 0 0 0 0 0 0 0 0 ENERGY: 143800 3639.5352 6139.9382 5236.8465 1222.8626 -44.0167 -1688.8478 0.0000 11373.0526 7103.9963 32983.3668 295.3969 25879.3705 33039.7876 296.9356 PRESSURE: 143900 0 0 0 0 0 0 0 0 0 GPRESSURE: 143900 0 0 0 0 0 0 0 0 0 PRESSAVG: 143900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143900 0 0 0 0 0 0 0 0 0 ENERGY: 143900 3728.5628 6156.8323 5171.9791 1210.7793 -42.6443 -1734.5600 0.0000 11375.5176 7223.0483 33089.5152 300.3473 25866.4669 33151.7802 298.8450 PRESSURE: 144000 0 0 0 0 0 0 0 0 0 GPRESSURE: 144000 0 0 0 0 0 0 0 0 0 PRESSAVG: 144000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144000 0 0 0 0 0 0 0 0 0 TIMING: 144000 CPU: 2763.8, 0.0190386/step Wall: 2776.79, 0.0191226/step, 1.90163 hours remaining, 97.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 3822.4259 6095.3296 5218.6782 1223.6680 -44.6473 -1775.6507 0.0000 11379.8086 7178.1353 33097.7477 298.4798 25919.6123 33158.9227 300.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 144100 0 0 0 0 0 0 0 0 0 GPRESSURE: 144100 0 0 0 0 0 0 0 0 0 PRESSAVG: 144100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144100 0 0 0 0 0 0 0 0 0 ENERGY: 144100 3815.2934 6091.6706 5272.7855 1229.0977 -44.6788 -1778.6463 0.0000 11378.0983 7089.6577 33053.2782 294.8007 25963.6205 33111.5255 298.2273 PRESSURE: 144200 0 0 0 0 0 0 0 0 0 GPRESSURE: 144200 0 0 0 0 0 0 0 0 0 PRESSAVG: 144200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144200 0 0 0 0 0 0 0 0 0 ENERGY: 144200 3764.7485 6100.6642 5206.7038 1215.3588 -48.1114 -1767.0093 0.0000 11394.2895 7183.3336 33049.9778 298.6959 25866.6442 33107.5210 299.3794 LDB: ============= START OF LOAD BALANCING ============== 2782.66 LDB: ============== END OF LOAD BALANCING =============== 2782.66 LDB: =============== DONE WITH MIGRATION ================ 2782.66 PRESSURE: 144300 0 0 0 0 0 0 0 0 0 GPRESSURE: 144300 0 0 0 0 0 0 0 0 0 PRESSAVG: 144300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144300 0 0 0 0 0 0 0 0 0 ENERGY: 144300 3724.3519 6172.4637 5185.5106 1207.0263 -47.9619 -1788.7447 0.0000 11383.3421 7192.0083 33027.9963 299.0566 25835.9880 33085.5164 298.1208 LDB: ============= START OF LOAD BALANCING ============== 2784.58 LDB: ============== END OF LOAD BALANCING =============== 2784.58 LDB: =============== DONE WITH MIGRATION ================ 2784.58 PRESSURE: 144400 0 0 0 0 0 0 0 0 0 GPRESSURE: 144400 0 0 0 0 0 0 0 0 0 PRESSAVG: 144400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144400 0 0 0 0 0 0 0 0 0 ENERGY: 144400 3768.0939 6078.3254 5247.5242 1233.9703 -47.7760 -1746.9869 0.0000 11379.8404 7227.6620 33140.6532 300.5392 25912.9912 33199.6398 298.5518 PRESSURE: 144500 0 0 0 0 0 0 0 0 0 GPRESSURE: 144500 0 0 0 0 0 0 0 0 0 PRESSAVG: 144500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144500 0 0 0 0 0 0 0 0 0 ENERGY: 144500 3733.0005 6084.8204 5237.5774 1241.8944 -49.3450 -1681.2053 0.0000 11386.3084 7116.4521 33069.5029 295.9149 25953.0508 33127.0380 298.3002 PRESSURE: 144600 0 0 0 0 0 0 0 0 0 GPRESSURE: 144600 0 0 0 0 0 0 0 0 0 PRESSAVG: 144600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144600 0 0 0 0 0 0 0 0 0 ENERGY: 144600 3697.4061 6142.4677 5195.0701 1225.3638 -49.4239 -1708.0746 0.0000 11387.2727 7127.9851 33018.0671 296.3944 25890.0819 33072.6619 297.9266 PRESSURE: 144700 0 0 0 0 0 0 0 0 0 GPRESSURE: 144700 0 0 0 0 0 0 0 0 0 PRESSAVG: 144700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144700 0 0 0 0 0 0 0 0 0 ENERGY: 144700 3781.3042 6052.2137 5231.7871 1225.2591 -46.5971 -1701.8458 0.0000 11384.4229 7105.3841 33031.9283 295.4546 25926.5442 33087.5597 297.3994 PRESSURE: 144800 0 0 0 0 0 0 0 0 0 GPRESSURE: 144800 0 0 0 0 0 0 0 0 0 PRESSAVG: 144800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144800 0 0 0 0 0 0 0 0 0 ENERGY: 144800 3714.4159 6077.0309 5184.4355 1204.0383 -47.2888 -1723.0046 0.0000 11380.5646 7217.3959 33007.5877 300.1123 25790.1918 33072.1280 297.2546 PRESSURE: 144900 0 0 0 0 0 0 0 0 0 GPRESSURE: 144900 0 0 0 0 0 0 0 0 0 PRESSAVG: 144900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144900 0 0 0 0 0 0 0 0 0 ENERGY: 144900 3676.9114 6139.7754 5165.7365 1237.9550 -46.6642 -1663.9421 0.0000 11376.0041 7076.1044 32961.8805 294.2371 25885.7761 33019.3699 296.5512 PRESSURE: 145000 0 0 0 0 0 0 0 0 0 GPRESSURE: 145000 0 0 0 0 0 0 0 0 0 PRESSAVG: 145000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145000 0 0 0 0 0 0 0 0 0 TIMING: 145000 CPU: 2782.85, 0.0190499/step Wall: 2795.91, 0.0191254/step, 1.89661 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 3708.7286 6062.8154 5185.0130 1218.1187 -47.0691 -1714.1411 0.0000 11371.1714 7110.1965 32894.8333 295.6547 25784.6368 32952.3719 296.4074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145100 0 0 0 0 0 0 0 0 0 GPRESSURE: 145100 0 0 0 0 0 0 0 0 0 PRESSAVG: 145100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145100 0 0 0 0 0 0 0 0 0 ENERGY: 145100 3670.4687 6045.1554 5222.3701 1197.4689 -46.3989 -1630.9094 0.0000 11377.4076 7101.2659 32936.8282 295.2834 25835.5622 32996.5914 295.7884 PRESSURE: 145200 0 0 0 0 0 0 0 0 0 GPRESSURE: 145200 0 0 0 0 0 0 0 0 0 PRESSAVG: 145200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145200 0 0 0 0 0 0 0 0 0 ENERGY: 145200 3696.9054 6121.9259 5187.2090 1237.5656 -46.7850 -1724.5952 0.0000 11375.5504 7087.6247 32935.4008 294.7162 25847.7762 32992.5513 296.7711 PRESSURE: 145300 0 0 0 0 0 0 0 0 0 GPRESSURE: 145300 0 0 0 0 0 0 0 0 0 PRESSAVG: 145300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145300 0 0 0 0 0 0 0 0 0 ENERGY: 145300 3727.7693 6090.3807 5202.0003 1227.4653 -46.4933 -1718.8604 0.0000 11371.2172 7087.4791 32940.9582 294.7101 25853.4790 33000.1752 297.1266 PRESSURE: 145400 0 0 0 0 0 0 0 0 0 GPRESSURE: 145400 0 0 0 0 0 0 0 0 0 PRESSAVG: 145400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145400 0 0 0 0 0 0 0 0 0 ENERGY: 145400 3671.5361 6068.7826 5238.2032 1209.2279 -45.9852 -1717.9840 0.0000 11370.4831 7162.5515 32956.8152 297.8318 25794.2637 33020.1039 297.4381 PRESSURE: 145500 0 0 0 0 0 0 0 0 0 GPRESSURE: 145500 0 0 0 0 0 0 0 0 0 PRESSAVG: 145500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145500 0 0 0 0 0 0 0 0 0 ENERGY: 145500 3629.1098 6081.6785 5208.3024 1219.1262 -44.7103 -1735.7661 0.0000 11379.6876 7202.5717 32939.9998 299.4959 25737.4281 33001.1972 297.0813 PRESSURE: 145600 0 0 0 0 0 0 0 0 0 GPRESSURE: 145600 0 0 0 0 0 0 0 0 0 PRESSAVG: 145600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145600 0 0 0 0 0 0 0 0 0 ENERGY: 145600 3694.3095 6065.5158 5214.8696 1230.7362 -46.6334 -1780.0284 0.0000 11381.8974 7186.6331 32947.2999 298.8331 25760.6667 33013.3112 296.5561 PRESSURE: 145700 0 0 0 0 0 0 0 0 0 GPRESSURE: 145700 0 0 0 0 0 0 0 0 0 PRESSAVG: 145700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145700 0 0 0 0 0 0 0 0 0 ENERGY: 145700 3692.9973 6167.5270 5223.8490 1208.7341 -47.5269 -1711.0229 0.0000 11381.4307 7110.2437 33026.2320 295.6567 25915.9883 33082.4788 297.9331 PRESSURE: 145800 0 0 0 0 0 0 0 0 0 GPRESSURE: 145800 0 0 0 0 0 0 0 0 0 PRESSAVG: 145800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145800 0 0 0 0 0 0 0 0 0 ENERGY: 145800 3680.6078 6044.3849 5239.7114 1266.4521 -46.2338 -1706.0829 0.0000 11378.6072 7210.1358 33067.5825 299.8104 25857.4466 33126.3658 297.6799 PRESSURE: 145900 0 0 0 0 0 0 0 0 0 GPRESSURE: 145900 0 0 0 0 0 0 0 0 0 PRESSAVG: 145900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145900 0 0 0 0 0 0 0 0 0 ENERGY: 145900 3706.3464 6098.4849 5237.7789 1271.5009 -45.2649 -1747.4556 0.0000 11384.0763 7152.1394 33057.6064 297.3988 25905.4670 33120.0158 298.6726 PRESSURE: 146000 0 0 0 0 0 0 0 0 0 GPRESSURE: 146000 0 0 0 0 0 0 0 0 0 PRESSAVG: 146000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146000 0 0 0 0 0 0 0 0 0 TIMING: 146000 CPU: 2801.86, 0.0190107/step Wall: 2814.99, 0.0190769/step, 1.8865 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 3724.4248 5952.2763 5297.6072 1242.8928 -44.2205 -1718.3311 0.0000 11378.0192 7207.7045 33040.3734 299.7093 25832.6689 33101.4783 297.7286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 146000 WRITING COORDINATES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146100 0 0 0 0 0 0 0 0 0 GPRESSURE: 146100 0 0 0 0 0 0 0 0 0 PRESSAVG: 146100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146100 0 0 0 0 0 0 0 0 0 ENERGY: 146100 3676.1121 6152.2725 5233.4661 1186.9949 -45.5596 -1775.4022 0.0000 11381.6872 7180.3243 32989.8954 298.5708 25809.5711 33056.4499 297.6709 PRESSURE: 146200 0 0 0 0 0 0 0 0 0 GPRESSURE: 146200 0 0 0 0 0 0 0 0 0 PRESSAVG: 146200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146200 0 0 0 0 0 0 0 0 0 ENERGY: 146200 3629.8321 6104.8283 5226.5289 1223.4599 -43.9172 -1678.3591 0.0000 11378.3266 7070.0931 32910.7925 293.9872 25840.6994 32966.2182 296.5980 PRESSURE: 146300 0 0 0 0 0 0 0 0 0 GPRESSURE: 146300 0 0 0 0 0 0 0 0 0 PRESSAVG: 146300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146300 0 0 0 0 0 0 0 0 0 ENERGY: 146300 3715.7276 6028.7795 5266.2883 1211.3416 -43.8874 -1694.1272 0.0000 11371.6403 7079.1195 32934.8821 294.3625 25855.7627 32998.6322 295.8639 PRESSURE: 146400 0 0 0 0 0 0 0 0 0 GPRESSURE: 146400 0 0 0 0 0 0 0 0 0 PRESSAVG: 146400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146400 0 0 0 0 0 0 0 0 0 ENERGY: 146400 3721.4350 6146.7799 5205.7017 1233.5100 -44.4607 -1743.8432 0.0000 11371.2111 7024.2448 32914.5786 292.0807 25890.3338 32978.8585 296.2315 PRESSURE: 146500 0 0 0 0 0 0 0 0 0 GPRESSURE: 146500 0 0 0 0 0 0 0 0 0 PRESSAVG: 146500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146500 0 0 0 0 0 0 0 0 0 ENERGY: 146500 3685.5153 6133.6180 5202.3189 1195.8176 -46.0257 -1764.2999 0.0000 11374.2259 7058.8860 32840.0561 293.5212 25781.1701 32898.7755 293.7055 PRESSURE: 146600 0 0 0 0 0 0 0 0 0 GPRESSURE: 146600 0 0 0 0 0 0 0 0 0 PRESSAVG: 146600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146600 0 0 0 0 0 0 0 0 0 ENERGY: 146600 3664.2211 6109.1406 5229.9332 1241.4236 -47.9556 -1710.6921 0.0000 11380.9706 6964.9480 32831.9894 289.6150 25867.0414 32892.9604 294.1742 PRESSURE: 146700 0 0 0 0 0 0 0 0 0 GPRESSURE: 146700 0 0 0 0 0 0 0 0 0 PRESSAVG: 146700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146700 0 0 0 0 0 0 0 0 0 ENERGY: 146700 3659.8953 6065.0651 5197.5588 1230.6071 -46.2624 -1671.6142 0.0000 11388.8184 7028.3394 32852.4076 292.2510 25824.0682 32904.5372 293.7080 PRESSURE: 146800 0 0 0 0 0 0 0 0 0 GPRESSURE: 146800 0 0 0 0 0 0 0 0 0 PRESSAVG: 146800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146800 0 0 0 0 0 0 0 0 0 ENERGY: 146800 3708.1751 6060.1142 5233.3244 1255.1453 -45.5536 -1721.9459 0.0000 11382.3445 7125.9837 32997.5876 296.3112 25871.6039 33064.2619 296.3927 PRESSURE: 146900 0 0 0 0 0 0 0 0 0 GPRESSURE: 146900 0 0 0 0 0 0 0 0 0 PRESSAVG: 146900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146900 0 0 0 0 0 0 0 0 0 ENERGY: 146900 3699.8440 6031.1224 5261.6475 1227.7649 -47.5479 -1777.2635 0.0000 11382.8828 7164.6887 32943.1387 297.9206 25778.4500 33007.1175 297.3596 PRESSURE: 147000 0 0 0 0 0 0 0 0 0 GPRESSURE: 147000 0 0 0 0 0 0 0 0 0 PRESSAVG: 147000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147000 0 0 0 0 0 0 0 0 0 TIMING: 147000 CPU: 2820.86, 0.0190044/step Wall: 2834.11, 0.0191223/step, 1.88567 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 3766.2839 6145.8697 5223.0034 1248.3389 -47.1961 -1805.6873 0.0000 11382.1667 7099.2259 33012.0051 295.1986 25912.7792 33069.3777 297.0477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 147000 WRITING COORDINATES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 147100 0 0 0 0 0 0 0 0 0 GPRESSURE: 147100 0 0 0 0 0 0 0 0 0 PRESSAVG: 147100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147100 0 0 0 0 0 0 0 0 0 ENERGY: 147100 3731.0258 6121.5747 5228.2401 1228.1663 -46.0744 -1762.6389 0.0000 11371.0291 7158.1571 33029.4797 297.6490 25871.3226 33093.2642 298.4778 PRESSURE: 147200 0 0 0 0 0 0 0 0 0 GPRESSURE: 147200 0 0 0 0 0 0 0 0 0 PRESSAVG: 147200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147200 0 0 0 0 0 0 0 0 0 ENERGY: 147200 3749.3084 6125.6803 5232.1261 1187.5320 -45.0388 -1733.2921 0.0000 11368.1449 7255.2970 33139.7577 301.6883 25884.4607 33200.8812 299.3946 PRESSURE: 147300 0 0 0 0 0 0 0 0 0 GPRESSURE: 147300 0 0 0 0 0 0 0 0 0 PRESSAVG: 147300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147300 0 0 0 0 0 0 0 0 0 ENERGY: 147300 3753.0548 6124.1978 5200.2676 1253.5803 -45.2566 -1771.1620 0.0000 11367.6291 7213.5183 33095.8294 299.9510 25882.3111 33154.2770 300.0394 PRESSURE: 147400 0 0 0 0 0 0 0 0 0 GPRESSURE: 147400 0 0 0 0 0 0 0 0 0 PRESSAVG: 147400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147400 0 0 0 0 0 0 0 0 0 ENERGY: 147400 3723.7091 6105.7338 5222.0516 1201.4399 -46.2096 -1721.0292 0.0000 11371.7474 7289.6125 33147.0555 303.1152 25857.4430 33213.3825 299.9219 PRESSURE: 147500 0 0 0 0 0 0 0 0 0 GPRESSURE: 147500 0 0 0 0 0 0 0 0 0 PRESSAVG: 147500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147500 0 0 0 0 0 0 0 0 0 ENERGY: 147500 3816.1200 6115.4248 5211.4097 1192.1178 -47.8362 -1740.2441 0.0000 11375.7771 7252.6317 33175.4009 301.5775 25922.7691 33238.8803 300.2209 PRESSURE: 147600 0 0 0 0 0 0 0 0 0 GPRESSURE: 147600 0 0 0 0 0 0 0 0 0 PRESSAVG: 147600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147600 0 0 0 0 0 0 0 0 0 ENERGY: 147600 3802.6387 6135.6799 5255.6366 1225.7430 -46.3380 -1746.4171 0.0000 11372.5939 7120.5755 33120.1125 296.0863 25999.5370 33177.7568 299.8143 PRESSURE: 147700 0 0 0 0 0 0 0 0 0 GPRESSURE: 147700 0 0 0 0 0 0 0 0 0 PRESSAVG: 147700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147700 0 0 0 0 0 0 0 0 0 ENERGY: 147700 3776.0929 6148.1628 5206.8077 1225.0301 -46.6312 -1760.5120 0.0000 11374.5216 7215.7978 33139.2696 300.0458 25923.4718 33204.0876 300.5101 PRESSURE: 147800 0 0 0 0 0 0 0 0 0 GPRESSURE: 147800 0 0 0 0 0 0 0 0 0 PRESSAVG: 147800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147800 0 0 0 0 0 0 0 0 0 ENERGY: 147800 3767.9433 6018.1799 5223.2329 1258.5488 -46.5019 -1683.7211 0.0000 11368.3932 7202.4728 33108.5479 299.4918 25906.0751 33172.6623 300.5141 PRESSURE: 147900 0 0 0 0 0 0 0 0 0 GPRESSURE: 147900 0 0 0 0 0 0 0 0 0 PRESSAVG: 147900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147900 0 0 0 0 0 0 0 0 0 ENERGY: 147900 3748.0866 6197.8718 5181.7629 1209.7547 -45.8251 -1702.9502 0.0000 11364.2710 7195.0417 33148.0134 299.1828 25952.9717 33212.8279 300.6632 PRESSURE: 148000 0 0 0 0 0 0 0 0 0 GPRESSURE: 148000 0 0 0 0 0 0 0 0 0 PRESSAVG: 148000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148000 0 0 0 0 0 0 0 0 0 TIMING: 148000 CPU: 2839.91, 0.019045/step Wall: 2853.25, 0.0191376/step, 1.88186 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 3721.3283 6152.2944 5219.1779 1229.9685 -45.7418 -1753.2281 0.0000 11378.1722 7287.5775 33189.5490 303.0306 25901.9714 33253.1762 300.6128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 148000 WRITING COORDINATES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 148100 0 0 0 0 0 0 0 0 0 GPRESSURE: 148100 0 0 0 0 0 0 0 0 0 PRESSAVG: 148100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148100 0 0 0 0 0 0 0 0 0 ENERGY: 148100 3730.5699 6170.7669 5240.0085 1205.5179 -45.5058 -1678.2128 0.0000 11378.9332 7143.6741 33145.7520 297.0468 26002.0779 33207.2381 301.0559 PRESSURE: 148200 0 0 0 0 0 0 0 0 0 GPRESSURE: 148200 0 0 0 0 0 0 0 0 0 PRESSAVG: 148200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148200 0 0 0 0 0 0 0 0 0 ENERGY: 148200 3728.9721 6025.6202 5215.0391 1259.6510 -45.4550 -1658.5835 0.0000 11380.8322 7246.2607 33152.3368 301.3125 25906.0761 33211.5305 300.0603 LDB: ============= START OF LOAD BALANCING ============== 2859.11 LDB: ============== END OF LOAD BALANCING =============== 2859.12 LDB: =============== DONE WITH MIGRATION ================ 2859.12 PRESSURE: 148300 0 0 0 0 0 0 0 0 0 GPRESSURE: 148300 0 0 0 0 0 0 0 0 0 PRESSAVG: 148300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148300 0 0 0 0 0 0 0 0 0 ENERGY: 148300 3751.5023 6136.9813 5196.1878 1262.8452 -45.5640 -1755.1762 0.0000 11378.6625 7241.8435 33167.2824 301.1289 25925.4388 33229.1337 300.1019 LDB: ============= START OF LOAD BALANCING ============== 2861.04 LDB: ============== END OF LOAD BALANCING =============== 2861.04 LDB: =============== DONE WITH MIGRATION ================ 2861.04 PRESSURE: 148400 0 0 0 0 0 0 0 0 0 GPRESSURE: 148400 0 0 0 0 0 0 0 0 0 PRESSAVG: 148400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148400 0 0 0 0 0 0 0 0 0 ENERGY: 148400 3742.1805 6026.4356 5246.8826 1215.7472 -44.5743 -1722.9507 0.0000 11381.8293 7335.9018 33181.4519 305.0400 25845.5501 33253.3924 300.8175 PRESSURE: 148500 0 0 0 0 0 0 0 0 0 GPRESSURE: 148500 0 0 0 0 0 0 0 0 0 PRESSAVG: 148500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148500 0 0 0 0 0 0 0 0 0 ENERGY: 148500 3691.3665 6123.6772 5218.2160 1212.5653 -44.6108 -1710.5820 0.0000 11380.5591 7320.1116 33191.3030 304.3834 25871.1915 33252.4023 300.3389 PRESSURE: 148600 0 0 0 0 0 0 0 0 0 GPRESSURE: 148600 0 0 0 0 0 0 0 0 0 PRESSAVG: 148600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148600 0 0 0 0 0 0 0 0 0 ENERGY: 148600 3777.6740 6127.5858 5219.0229 1205.7570 -46.1820 -1752.1365 0.0000 11377.0965 7294.7269 33203.5447 303.3278 25908.8177 33265.5551 302.5248 PRESSURE: 148700 0 0 0 0 0 0 0 0 0 GPRESSURE: 148700 0 0 0 0 0 0 0 0 0 PRESSAVG: 148700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148700 0 0 0 0 0 0 0 0 0 ENERGY: 148700 3692.3957 6155.3808 5185.7211 1201.5312 -45.8061 -1696.3723 0.0000 11380.9104 7231.1565 33104.9173 300.6845 25873.7608 33168.2529 300.1457 PRESSURE: 148800 0 0 0 0 0 0 0 0 0 GPRESSURE: 148800 0 0 0 0 0 0 0 0 0 PRESSAVG: 148800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148800 0 0 0 0 0 0 0 0 0 ENERGY: 148800 3731.4567 6072.3576 5219.5482 1250.9268 -45.0068 -1715.6001 0.0000 11383.1647 7303.3179 33200.1650 303.6851 25896.8471 33258.8367 299.6058 PRESSURE: 148900 0 0 0 0 0 0 0 0 0 GPRESSURE: 148900 0 0 0 0 0 0 0 0 0 PRESSAVG: 148900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148900 0 0 0 0 0 0 0 0 0 ENERGY: 148900 3713.5182 6181.0958 5184.3587 1213.9813 -46.0588 -1708.8691 0.0000 11379.5299 7314.2542 33231.8102 304.1398 25917.5560 33293.9341 301.2167 PRESSURE: 149000 0 0 0 0 0 0 0 0 0 GPRESSURE: 149000 0 0 0 0 0 0 0 0 0 PRESSAVG: 149000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149000 0 0 0 0 0 0 0 0 0 TIMING: 149000 CPU: 2858.94, 0.019035/step Wall: 2872.36, 0.0191098/step, 1.87383 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 3703.2581 6184.6735 5208.9494 1254.3756 -45.6297 -1725.3712 0.0000 11395.2854 7273.3949 33248.9360 302.4408 25975.5412 33313.0782 302.5320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 149000 WRITING COORDINATES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 149100 0 0 0 0 0 0 0 0 0 GPRESSURE: 149100 0 0 0 0 0 0 0 0 0 PRESSAVG: 149100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149100 0 0 0 0 0 0 0 0 0 ENERGY: 149100 3818.9535 6139.0233 5173.2779 1218.0566 -46.0125 -1700.0770 0.0000 11399.0385 7270.3153 33272.5756 302.3128 26002.2603 33338.5369 301.4550 PRESSURE: 149200 0 0 0 0 0 0 0 0 0 GPRESSURE: 149200 0 0 0 0 0 0 0 0 0 PRESSAVG: 149200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149200 0 0 0 0 0 0 0 0 0 ENERGY: 149200 3754.4347 6182.5451 5181.7894 1254.6779 -45.9525 -1711.1394 0.0000 11400.2257 7251.3823 33267.9633 301.5255 26016.5810 33322.2890 302.8566 PRESSURE: 149300 0 0 0 0 0 0 0 0 0 GPRESSURE: 149300 0 0 0 0 0 0 0 0 0 PRESSAVG: 149300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149300 0 0 0 0 0 0 0 0 0 ENERGY: 149300 3810.8954 6185.7091 5192.9484 1195.0532 -48.4110 -1716.9348 0.0000 11391.9222 7193.4288 33204.6113 299.1157 26011.1825 33267.6012 301.5759 PRESSURE: 149400 0 0 0 0 0 0 0 0 0 GPRESSURE: 149400 0 0 0 0 0 0 0 0 0 PRESSAVG: 149400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149400 0 0 0 0 0 0 0 0 0 ENERGY: 149400 3753.3945 6077.6345 5165.1222 1259.9306 -45.9121 -1643.1058 0.0000 11388.3445 7236.1353 33191.5437 300.8915 25955.4085 33259.1187 301.1467 PRESSURE: 149500 0 0 0 0 0 0 0 0 0 GPRESSURE: 149500 0 0 0 0 0 0 0 0 0 PRESSAVG: 149500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149500 0 0 0 0 0 0 0 0 0 ENERGY: 149500 3702.3251 6071.7802 5229.0423 1223.0580 -45.4151 -1699.6044 0.0000 11390.7991 7334.0318 33206.0172 304.9622 25871.9854 33275.3923 300.9933 PRESSURE: 149600 0 0 0 0 0 0 0 0 0 GPRESSURE: 149600 0 0 0 0 0 0 0 0 0 PRESSAVG: 149600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149600 0 0 0 0 0 0 0 0 0 ENERGY: 149600 3766.0839 6201.5478 5220.8179 1206.5858 -46.5828 -1745.2265 0.0000 11390.6071 7234.8510 33228.6842 300.8381 25993.8332 33292.1578 301.4011 PRESSURE: 149700 0 0 0 0 0 0 0 0 0 GPRESSURE: 149700 0 0 0 0 0 0 0 0 0 PRESSAVG: 149700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149700 0 0 0 0 0 0 0 0 0 ENERGY: 149700 3792.4930 6188.1626 5168.8379 1202.8058 -46.5326 -1750.9946 0.0000 11383.0005 7267.4830 33205.2556 302.1950 25937.7725 33275.1622 302.5410 PRESSURE: 149800 0 0 0 0 0 0 0 0 0 GPRESSURE: 149800 0 0 0 0 0 0 0 0 0 PRESSAVG: 149800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149800 0 0 0 0 0 0 0 0 0 ENERGY: 149800 3830.7737 6112.3312 5173.7120 1263.8666 -48.6023 -1699.9467 0.0000 11388.5824 7171.9299 33192.6469 298.2217 26020.7170 33256.6702 300.7638 PRESSURE: 149900 0 0 0 0 0 0 0 0 0 GPRESSURE: 149900 0 0 0 0 0 0 0 0 0 PRESSAVG: 149900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149900 0 0 0 0 0 0 0 0 0 ENERGY: 149900 3716.6559 6239.1078 5142.9203 1228.5330 -47.6432 -1709.3027 0.0000 11385.0661 7151.3755 33106.7128 297.3670 25955.3373 33174.5796 299.9709 PRESSURE: 150000 0 0 0 0 0 0 0 0 0 GPRESSURE: 150000 0 0 0 0 0 0 0 0 0 PRESSAVG: 150000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150000 0 0 0 0 0 0 0 0 0 TIMING: 150000 CPU: 2877.94, 0.0189971/step Wall: 2891.42, 0.0190654/step, 1.86417 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 3692.2204 6085.0071 5199.8599 1237.5594 -49.1641 -1749.3767 0.0000 11377.2617 7235.8814 33029.2491 300.8809 25793.3677 33101.5553 299.0481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 150100 0 0 0 0 0 0 0 0 0 GPRESSURE: 150100 0 0 0 0 0 0 0 0 0 PRESSAVG: 150100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150100 0 0 0 0 0 0 0 0 0 ENERGY: 150100 3770.3423 6115.8618 5155.0951 1247.8932 -50.0338 -1747.8369 0.0000 11374.2961 7169.7743 33035.3921 298.1321 25865.6178 33095.3809 298.0000 PRESSURE: 150200 0 0 0 0 0 0 0 0 0 GPRESSURE: 150200 0 0 0 0 0 0 0 0 0 PRESSAVG: 150200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150200 0 0 0 0 0 0 0 0 0 ENERGY: 150200 3769.2476 6143.3666 5204.8120 1182.0580 -47.0749 -1708.2220 0.0000 11375.0604 7177.4217 33096.6694 298.4501 25919.2477 33155.9326 298.7025 PRESSURE: 150300 0 0 0 0 0 0 0 0 0 GPRESSURE: 150300 0 0 0 0 0 0 0 0 0 PRESSAVG: 150300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150300 0 0 0 0 0 0 0 0 0 ENERGY: 150300 3763.0161 6165.7303 5147.1676 1203.8008 -46.7892 -1655.5259 0.0000 11373.4569 7194.3216 33145.1783 299.1528 25950.8567 33205.8156 298.6115 PRESSURE: 150400 0 0 0 0 0 0 0 0 0 GPRESSURE: 150400 0 0 0 0 0 0 0 0 0 PRESSAVG: 150400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150400 0 0 0 0 0 0 0 0 0 ENERGY: 150400 3801.1061 6099.1582 5200.2914 1226.9539 -46.3895 -1667.6676 0.0000 11368.9504 7151.3966 33133.7994 297.3679 25982.4029 33192.1171 300.1364 PRESSURE: 150500 0 0 0 0 0 0 0 0 0 GPRESSURE: 150500 0 0 0 0 0 0 0 0 0 PRESSAVG: 150500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150500 0 0 0 0 0 0 0 0 0 ENERGY: 150500 3775.9664 6223.7679 5181.4675 1195.2883 -45.6401 -1737.8696 0.0000 11370.0841 7172.9872 33136.0516 298.2657 25963.0644 33203.7235 298.7385 PRESSURE: 150600 0 0 0 0 0 0 0 0 0 GPRESSURE: 150600 0 0 0 0 0 0 0 0 0 PRESSAVG: 150600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150600 0 0 0 0 0 0 0 0 0 ENERGY: 150600 3794.6990 6231.5134 5184.7247 1178.7845 -46.7313 -1744.5075 0.0000 11371.2445 7170.1926 33139.9197 298.1495 25969.7271 33204.5832 301.1181 PRESSURE: 150700 0 0 0 0 0 0 0 0 0 GPRESSURE: 150700 0 0 0 0 0 0 0 0 0 PRESSAVG: 150700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150700 0 0 0 0 0 0 0 0 0 ENERGY: 150700 3733.4132 6222.9046 5169.7917 1230.8569 -46.7848 -1719.9614 0.0000 11370.9673 7205.3132 33166.5006 299.6099 25961.1874 33232.3376 301.8538 PRESSURE: 150800 0 0 0 0 0 0 0 0 0 GPRESSURE: 150800 0 0 0 0 0 0 0 0 0 PRESSAVG: 150800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150800 0 0 0 0 0 0 0 0 0 ENERGY: 150800 3730.5281 6115.5202 5185.9457 1215.1038 -46.8887 -1726.0212 0.0000 11366.5349 7267.3371 33108.0600 302.1889 25840.7228 33174.0312 301.4128 PRESSURE: 150900 0 0 0 0 0 0 0 0 0 GPRESSURE: 150900 0 0 0 0 0 0 0 0 0 PRESSAVG: 150900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150900 0 0 0 0 0 0 0 0 0 ENERGY: 150900 3660.0344 6150.6239 5243.9987 1226.6931 -46.6114 -1700.9050 0.0000 11372.4410 7158.7038 33064.9785 297.6718 25906.2747 33126.0281 300.0520 PRESSURE: 151000 0 0 0 0 0 0 0 0 0 GPRESSURE: 151000 0 0 0 0 0 0 0 0 0 PRESSAVG: 151000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151000 0 0 0 0 0 0 0 0 0 TIMING: 151000 CPU: 2896.96, 0.0190183/step Wall: 2910.62, 0.0192004/step, 1.87204 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 3781.9520 6116.5202 5215.0751 1196.8660 -47.8229 -1764.8904 0.0000 11376.2739 7135.9003 33009.8742 296.7235 25873.9738 33063.8101 298.8747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 151000 WRITING COORDINATES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151100 0 0 0 0 0 0 0 0 0 GPRESSURE: 151100 0 0 0 0 0 0 0 0 0 PRESSAVG: 151100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151100 0 0 0 0 0 0 0 0 0 ENERGY: 151100 3849.1577 6115.6289 5130.1046 1176.3875 -46.9906 -1704.2007 0.0000 11373.4756 7128.3524 33021.9155 296.4097 25893.5631 33082.7249 297.8003 PRESSURE: 151200 0 0 0 0 0 0 0 0 0 GPRESSURE: 151200 0 0 0 0 0 0 0 0 0 PRESSAVG: 151200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151200 0 0 0 0 0 0 0 0 0 ENERGY: 151200 3707.2418 6126.1204 5220.1069 1232.3187 -49.0973 -1692.3304 0.0000 11373.8368 7084.6593 33002.8563 294.5929 25918.1970 33054.4396 297.4193 PRESSURE: 151300 0 0 0 0 0 0 0 0 0 GPRESSURE: 151300 0 0 0 0 0 0 0 0 0 PRESSAVG: 151300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151300 0 0 0 0 0 0 0 0 0 ENERGY: 151300 3713.1271 6099.0697 5218.6083 1198.9746 -46.5468 -1710.6102 0.0000 11369.8650 7180.7231 33023.2107 298.5874 25842.4876 33083.4893 297.1945 PRESSURE: 151400 0 0 0 0 0 0 0 0 0 GPRESSURE: 151400 0 0 0 0 0 0 0 0 0 PRESSAVG: 151400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151400 0 0 0 0 0 0 0 0 0 ENERGY: 151400 3679.4031 6133.4866 5210.8083 1268.4567 -45.5522 -1773.8527 0.0000 11363.5377 7208.8840 33045.1715 299.7583 25836.2875 33107.8557 298.7888 PRESSURE: 151500 0 0 0 0 0 0 0 0 0 GPRESSURE: 151500 0 0 0 0 0 0 0 0 0 PRESSAVG: 151500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151500 0 0 0 0 0 0 0 0 0 ENERGY: 151500 3886.0444 6042.1259 5198.3290 1213.7793 -45.4722 -1750.8454 0.0000 11357.8886 7221.2853 33123.1348 300.2740 25901.8494 33186.3394 299.4760 PRESSURE: 151600 0 0 0 0 0 0 0 0 0 GPRESSURE: 151600 0 0 0 0 0 0 0 0 0 PRESSAVG: 151600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151600 0 0 0 0 0 0 0 0 0 ENERGY: 151600 3746.4763 6080.6604 5221.4662 1252.2055 -45.9275 -1765.1513 0.0000 11352.0475 7280.0235 33121.8007 302.7165 25841.7771 33178.0005 299.9382 PRESSURE: 151700 0 0 0 0 0 0 0 0 0 GPRESSURE: 151700 0 0 0 0 0 0 0 0 0 PRESSAVG: 151700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151700 0 0 0 0 0 0 0 0 0 ENERGY: 151700 3669.5953 6117.1506 5229.4885 1231.8704 -45.3491 -1727.3207 0.0000 11348.9589 7118.6317 32943.0256 296.0055 25824.3938 33009.0339 299.0698 PRESSURE: 151800 0 0 0 0 0 0 0 0 0 GPRESSURE: 151800 0 0 0 0 0 0 0 0 0 PRESSAVG: 151800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151800 0 0 0 0 0 0 0 0 0 ENERGY: 151800 3735.4810 6039.9815 5282.9339 1269.1636 -45.9810 -1740.3082 0.0000 11356.9255 7169.4587 33067.6550 298.1190 25898.1962 33131.0548 297.9523 PRESSURE: 151900 0 0 0 0 0 0 0 0 0 GPRESSURE: 151900 0 0 0 0 0 0 0 0 0 PRESSAVG: 151900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151900 0 0 0 0 0 0 0 0 0 ENERGY: 151900 3712.2751 6088.1571 5211.1877 1227.2249 -47.4439 -1712.9710 0.0000 11357.9621 7291.9696 33128.3616 303.2132 25836.3920 33191.4678 300.4434 PRESSURE: 152000 0 0 0 0 0 0 0 0 0 GPRESSURE: 152000 0 0 0 0 0 0 0 0 0 PRESSAVG: 152000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152000 0 0 0 0 0 0 0 0 0 TIMING: 152000 CPU: 2915.97, 0.0190133/step Wall: 2929.73, 0.0191056/step, 1.85749 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 3769.1236 6102.6465 5185.9369 1250.7321 -47.1364 -1748.9522 0.0000 11353.6381 7270.7308 33136.7194 302.3300 25865.9886 33200.6642 301.0539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 152000 WRITING COORDINATES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 152100 0 0 0 0 0 0 0 0 0 GPRESSURE: 152100 0 0 0 0 0 0 0 0 0 PRESSAVG: 152100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152100 0 0 0 0 0 0 0 0 0 ENERGY: 152100 3793.6706 6234.7547 5166.6417 1212.7820 -46.3020 -1798.9351 0.0000 11359.2644 7151.2092 33073.0855 297.3601 25921.8763 33136.0844 300.6416 PRESSURE: 152200 0 0 0 0 0 0 0 0 0 GPRESSURE: 152200 0 0 0 0 0 0 0 0 0 PRESSAVG: 152200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152200 0 0 0 0 0 0 0 0 0 ENERGY: 152200 3779.4389 6210.2341 5172.5985 1207.8130 -46.6131 -1751.9736 0.0000 11356.8405 7167.9113 33096.2497 298.0546 25928.3384 33156.6186 301.1969 LDB: ============= START OF LOAD BALANCING ============== 2935.61 LDB: ============== END OF LOAD BALANCING =============== 2935.62 LDB: =============== DONE WITH MIGRATION ================ 2935.62 PRESSURE: 152300 0 0 0 0 0 0 0 0 0 GPRESSURE: 152300 0 0 0 0 0 0 0 0 0 PRESSAVG: 152300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152300 0 0 0 0 0 0 0 0 0 ENERGY: 152300 3839.4960 6053.2985 5200.2437 1223.3075 -46.9834 -1724.7753 0.0000 11354.7151 7148.6408 33047.9429 297.2533 25899.3021 33118.4047 299.0121 LDB: ============= START OF LOAD BALANCING ============== 2937.55 LDB: ============== END OF LOAD BALANCING =============== 2937.55 LDB: =============== DONE WITH MIGRATION ================ 2937.55 PRESSURE: 152400 0 0 0 0 0 0 0 0 0 GPRESSURE: 152400 0 0 0 0 0 0 0 0 0 PRESSAVG: 152400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152400 0 0 0 0 0 0 0 0 0 ENERGY: 152400 3747.4290 6072.6366 5191.2034 1222.2153 -48.4473 -1786.7255 0.0000 11359.7079 7287.2973 33045.3167 303.0189 25758.0194 33106.4482 300.0374 PRESSURE: 152500 0 0 0 0 0 0 0 0 0 GPRESSURE: 152500 0 0 0 0 0 0 0 0 0 PRESSAVG: 152500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152500 0 0 0 0 0 0 0 0 0 ENERGY: 152500 3816.4382 6038.2304 5260.6210 1264.9328 -48.8220 -1709.8546 0.0000 11354.1608 7266.8204 33242.5270 302.1674 25975.7066 33306.3179 300.9616 PRESSURE: 152600 0 0 0 0 0 0 0 0 0 GPRESSURE: 152600 0 0 0 0 0 0 0 0 0 PRESSAVG: 152600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152600 0 0 0 0 0 0 0 0 0 ENERGY: 152600 3744.0804 6138.6560 5195.1937 1224.4165 -47.6561 -1774.0099 0.0000 11355.9633 7335.7669 33172.4108 305.0344 25836.6439 33240.8055 303.2225 PRESSURE: 152700 0 0 0 0 0 0 0 0 0 GPRESSURE: 152700 0 0 0 0 0 0 0 0 0 PRESSAVG: 152700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152700 0 0 0 0 0 0 0 0 0 ENERGY: 152700 3813.5749 6065.3709 5182.7232 1242.7028 -47.6941 -1683.4851 0.0000 11362.7330 7204.5194 33140.4450 299.5769 25935.9256 33199.7229 302.2550 PRESSURE: 152800 0 0 0 0 0 0 0 0 0 GPRESSURE: 152800 0 0 0 0 0 0 0 0 0 PRESSAVG: 152800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152800 0 0 0 0 0 0 0 0 0 ENERGY: 152800 3721.8663 6111.5364 5192.2692 1227.8880 -48.7755 -1733.4358 0.0000 11364.4258 7210.6355 33046.4099 299.8312 25835.7744 33110.5188 300.1014 PRESSURE: 152900 0 0 0 0 0 0 0 0 0 GPRESSURE: 152900 0 0 0 0 0 0 0 0 0 PRESSAVG: 152900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152900 0 0 0 0 0 0 0 0 0 ENERGY: 152900 3720.4835 6132.1067 5207.7524 1227.9183 -48.7602 -1726.7607 0.0000 11360.6345 7235.0390 33108.4134 300.8459 25873.3744 33169.4285 299.6409 PRESSURE: 153000 0 0 0 0 0 0 0 0 0 GPRESSURE: 153000 0 0 0 0 0 0 0 0 0 PRESSAVG: 153000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153000 0 0 0 0 0 0 0 0 0 TIMING: 153000 CPU: 2935.05, 0.0190771/step Wall: 2948.89, 0.0191572/step, 1.85718 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 3790.2728 6150.0726 5144.2708 1265.2928 -46.4663 -1738.6291 0.0000 11368.9453 7211.5073 33145.2663 299.8674 25933.7590 33209.7191 301.0841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 153000 WRITING COORDINATES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 153100 0 0 0 0 0 0 0 0 0 GPRESSURE: 153100 0 0 0 0 0 0 0 0 0 PRESSAVG: 153100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153100 0 0 0 0 0 0 0 0 0 ENERGY: 153100 3783.4690 6089.4686 5210.5462 1247.0530 -46.1885 -1744.5838 0.0000 11369.3301 7240.2562 33149.3508 301.0629 25909.0946 33211.5612 301.2703 PRESSURE: 153200 0 0 0 0 0 0 0 0 0 GPRESSURE: 153200 0 0 0 0 0 0 0 0 0 PRESSAVG: 153200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153200 0 0 0 0 0 0 0 0 0 ENERGY: 153200 3727.8935 6165.6902 5224.9873 1249.2813 -43.5669 -1751.3571 0.0000 11370.0302 7138.3113 33081.2698 296.8238 25942.9585 33144.1832 300.9365 PRESSURE: 153300 0 0 0 0 0 0 0 0 0 GPRESSURE: 153300 0 0 0 0 0 0 0 0 0 PRESSAVG: 153300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153300 0 0 0 0 0 0 0 0 0 ENERGY: 153300 3669.8171 6175.7988 5243.3702 1192.0563 -46.4200 -1741.0441 0.0000 11365.1646 7266.8326 33125.5756 302.1679 25858.7430 33190.6095 299.8482 PRESSURE: 153400 0 0 0 0 0 0 0 0 0 GPRESSURE: 153400 0 0 0 0 0 0 0 0 0 PRESSAVG: 153400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153400 0 0 0 0 0 0 0 0 0 ENERGY: 153400 3716.1987 6138.5461 5138.8380 1248.6003 -45.6924 -1712.3585 0.0000 11357.5711 7182.7333 33024.4365 298.6709 25841.7032 33086.4510 299.8846 PRESSURE: 153500 0 0 0 0 0 0 0 0 0 GPRESSURE: 153500 0 0 0 0 0 0 0 0 0 PRESSAVG: 153500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153500 0 0 0 0 0 0 0 0 0 ENERGY: 153500 3686.2115 6175.4960 5234.8351 1203.3740 -44.7650 -1764.8367 0.0000 11349.4956 7175.1994 33015.0097 298.3577 25839.8104 33074.9228 298.0030 PRESSURE: 153600 0 0 0 0 0 0 0 0 0 GPRESSURE: 153600 0 0 0 0 0 0 0 0 0 PRESSAVG: 153600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153600 0 0 0 0 0 0 0 0 0 ENERGY: 153600 3754.9886 6097.3951 5201.6257 1215.8134 -45.0096 -1660.5463 0.0000 11349.1592 7113.1549 33026.5810 295.7778 25913.4261 33085.9593 299.2176 PRESSURE: 153700 0 0 0 0 0 0 0 0 0 GPRESSURE: 153700 0 0 0 0 0 0 0 0 0 PRESSAVG: 153700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153700 0 0 0 0 0 0 0 0 0 ENERGY: 153700 3790.5043 6144.5549 5222.7922 1230.5302 -46.6640 -1790.7239 0.0000 11361.8884 7171.6954 33084.5776 298.2120 25912.8822 33147.6074 299.2988 PRESSURE: 153800 0 0 0 0 0 0 0 0 0 GPRESSURE: 153800 0 0 0 0 0 0 0 0 0 PRESSAVG: 153800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153800 0 0 0 0 0 0 0 0 0 ENERGY: 153800 3740.8451 6070.1546 5192.5066 1256.2035 -47.5549 -1705.3777 0.0000 11357.9288 7187.4196 33052.1257 298.8658 25864.7062 33119.1403 299.1559 PRESSURE: 153900 0 0 0 0 0 0 0 0 0 GPRESSURE: 153900 0 0 0 0 0 0 0 0 0 PRESSAVG: 153900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153900 0 0 0 0 0 0 0 0 0 ENERGY: 153900 3751.0408 6110.5440 5176.5039 1191.4813 -47.3746 -1749.2766 0.0000 11367.6125 7237.0030 33037.5344 300.9276 25800.5314 33105.1556 299.1370 PRESSURE: 154000 0 0 0 0 0 0 0 0 0 GPRESSURE: 154000 0 0 0 0 0 0 0 0 0 PRESSAVG: 154000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154000 0 0 0 0 0 0 0 0 0 TIMING: 154000 CPU: 2954.11, 0.0190594/step Wall: 2968.01, 0.0191254/step, 1.84879 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 3812.2816 6034.8064 5192.9186 1234.9785 -47.6732 -1770.7839 0.0000 11372.4694 7205.6616 33034.6589 299.6243 25828.9973 33098.5289 299.2520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 154000 WRITING COORDINATES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 154100 0 0 0 0 0 0 0 0 0 GPRESSURE: 154100 0 0 0 0 0 0 0 0 0 PRESSAVG: 154100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154100 0 0 0 0 0 0 0 0 0 ENERGY: 154100 3729.0642 6069.0592 5215.7339 1220.3633 -46.7990 -1692.2209 0.0000 11377.0815 7148.5447 33020.8268 297.2493 25872.2820 33077.8145 298.3916 PRESSURE: 154200 0 0 0 0 0 0 0 0 0 GPRESSURE: 154200 0 0 0 0 0 0 0 0 0 PRESSAVG: 154200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154200 0 0 0 0 0 0 0 0 0 ENERGY: 154200 3768.6923 6048.6743 5210.8694 1249.9036 -45.0552 -1733.2573 0.0000 11378.4136 7182.9082 33061.1488 298.6782 25878.2406 33122.6236 299.0180 PRESSURE: 154300 0 0 0 0 0 0 0 0 0 GPRESSURE: 154300 0 0 0 0 0 0 0 0 0 PRESSAVG: 154300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154300 0 0 0 0 0 0 0 0 0 ENERGY: 154300 3754.2248 6075.3007 5241.5286 1237.8528 -46.5288 -1745.2730 0.0000 11372.6082 7247.8556 33137.5689 301.3789 25889.7133 33197.1670 300.2417 PRESSURE: 154400 0 0 0 0 0 0 0 0 0 GPRESSURE: 154400 0 0 0 0 0 0 0 0 0 PRESSAVG: 154400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154400 0 0 0 0 0 0 0 0 0 ENERGY: 154400 3684.1641 6135.1778 5223.2423 1204.7687 -48.5824 -1678.0423 0.0000 11385.6468 7344.9366 33251.3115 305.4157 25906.3749 33312.6196 301.3987 PRESSURE: 154500 0 0 0 0 0 0 0 0 0 GPRESSURE: 154500 0 0 0 0 0 0 0 0 0 PRESSAVG: 154500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154500 0 0 0 0 0 0 0 0 0 ENERGY: 154500 3753.5256 6094.0810 5237.5356 1241.2439 -47.5393 -1722.9239 0.0000 11386.8931 7194.3113 33137.1273 299.1524 25942.8160 33198.3987 302.1151 PRESSURE: 154600 0 0 0 0 0 0 0 0 0 GPRESSURE: 154600 0 0 0 0 0 0 0 0 0 PRESSAVG: 154600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154600 0 0 0 0 0 0 0 0 0 ENERGY: 154600 3658.3390 6135.3613 5249.8674 1216.2924 -46.0250 -1731.2449 0.0000 11383.2809 7267.1631 33133.0342 302.1817 25865.8711 33200.6098 300.7020 PRESSURE: 154700 0 0 0 0 0 0 0 0 0 GPRESSURE: 154700 0 0 0 0 0 0 0 0 0 PRESSAVG: 154700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154700 0 0 0 0 0 0 0 0 0 ENERGY: 154700 3719.4712 6071.8051 5197.2368 1245.7752 -44.8474 -1707.2556 0.0000 11378.5944 7288.5833 33149.3630 303.0724 25860.7796 33216.5273 301.2963 PRESSURE: 154800 0 0 0 0 0 0 0 0 0 GPRESSURE: 154800 0 0 0 0 0 0 0 0 0 PRESSAVG: 154800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154800 0 0 0 0 0 0 0 0 0 ENERGY: 154800 3776.0998 6026.2025 5237.6791 1249.9870 -44.6658 -1736.9905 0.0000 11383.2547 7202.3296 33093.8964 299.4858 25891.5668 33156.8044 299.8648 PRESSURE: 154900 0 0 0 0 0 0 0 0 0 GPRESSURE: 154900 0 0 0 0 0 0 0 0 0 PRESSAVG: 154900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154900 0 0 0 0 0 0 0 0 0 ENERGY: 154900 3739.3357 6172.7926 5191.3602 1205.1533 -44.1834 -1752.2208 0.0000 11378.7292 7239.0134 33129.9802 301.0112 25890.9668 33194.8744 300.6204 PRESSURE: 155000 0 0 0 0 0 0 0 0 0 GPRESSURE: 155000 0 0 0 0 0 0 0 0 0 PRESSAVG: 155000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155000 0 0 0 0 0 0 0 0 0 TIMING: 155000 CPU: 2973.13, 0.0190218/step Wall: 2987.14, 0.0191266/step, 1.84359 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 3790.4563 6057.0774 5217.6547 1246.7113 -45.9632 -1736.2586 0.0000 11374.6246 7244.8547 33149.1573 301.2541 25904.3026 33210.7878 300.7303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155100 0 0 0 0 0 0 0 0 0 GPRESSURE: 155100 0 0 0 0 0 0 0 0 0 PRESSAVG: 155100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155100 0 0 0 0 0 0 0 0 0 ENERGY: 155100 3764.5596 6060.4111 5204.0604 1297.7612 -45.4661 -1779.2290 0.0000 11372.5676 7165.4452 33040.1100 297.9521 25874.6648 33100.5737 299.8584 PRESSURE: 155200 0 0 0 0 0 0 0 0 0 GPRESSURE: 155200 0 0 0 0 0 0 0 0 0 PRESSAVG: 155200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155200 0 0 0 0 0 0 0 0 0 ENERGY: 155200 3739.4531 6182.1932 5212.0959 1222.7775 -43.4234 -1745.4778 0.0000 11359.5781 7237.7879 33164.9844 300.9602 25927.1966 33225.7456 300.8607 PRESSURE: 155300 0 0 0 0 0 0 0 0 0 GPRESSURE: 155300 0 0 0 0 0 0 0 0 0 PRESSAVG: 155300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155300 0 0 0 0 0 0 0 0 0 ENERGY: 155300 3712.1305 6202.3464 5216.9280 1204.2015 -44.5063 -1756.0998 0.0000 11356.6591 7305.1430 33196.8025 303.7610 25891.6595 33262.2839 301.6073 PRESSURE: 155400 0 0 0 0 0 0 0 0 0 GPRESSURE: 155400 0 0 0 0 0 0 0 0 0 PRESSAVG: 155400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155400 0 0 0 0 0 0 0 0 0 ENERGY: 155400 3776.2975 6136.3629 5224.4542 1242.2362 -47.3512 -1726.6985 0.0000 11364.0731 7195.4989 33164.8732 299.2018 25969.3743 33224.1643 300.9972 PRESSURE: 155500 0 0 0 0 0 0 0 0 0 GPRESSURE: 155500 0 0 0 0 0 0 0 0 0 PRESSAVG: 155500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155500 0 0 0 0 0 0 0 0 0 ENERGY: 155500 3731.1050 6100.2921 5229.0161 1254.8883 -44.6420 -1787.6845 0.0000 11361.8685 7255.6150 33100.4586 301.7015 25844.8436 33165.8235 300.7955 PRESSURE: 155600 0 0 0 0 0 0 0 0 0 GPRESSURE: 155600 0 0 0 0 0 0 0 0 0 PRESSAVG: 155600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155600 0 0 0 0 0 0 0 0 0 ENERGY: 155600 3756.6294 6102.8251 5202.2348 1197.7214 -44.5665 -1723.9584 0.0000 11371.1093 7310.2752 33172.2704 303.9744 25861.9952 33236.4702 301.2762 PRESSURE: 155700 0 0 0 0 0 0 0 0 0 GPRESSURE: 155700 0 0 0 0 0 0 0 0 0 PRESSAVG: 155700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155700 0 0 0 0 0 0 0 0 0 ENERGY: 155700 3723.0147 6100.6350 5270.3926 1203.4757 -45.6552 -1698.6186 0.0000 11371.2780 7195.9588 33120.4810 299.2209 25924.5222 33180.1808 300.0725 PRESSURE: 155800 0 0 0 0 0 0 0 0 0 GPRESSURE: 155800 0 0 0 0 0 0 0 0 0 PRESSAVG: 155800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155800 0 0 0 0 0 0 0 0 0 ENERGY: 155800 3718.8396 6057.4413 5201.9611 1260.1550 -46.8999 -1697.6068 0.0000 11363.2417 7261.7805 33118.9125 301.9579 25857.1320 33181.0359 301.0163 PRESSURE: 155900 0 0 0 0 0 0 0 0 0 GPRESSURE: 155900 0 0 0 0 0 0 0 0 0 PRESSAVG: 155900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155900 0 0 0 0 0 0 0 0 0 ENERGY: 155900 3777.3172 6187.8027 5193.2828 1240.0978 -46.2856 -1765.3091 0.0000 11379.6695 7224.9334 33191.5087 300.4257 25966.5753 33253.6629 300.1916 PRESSURE: 156000 0 0 0 0 0 0 0 0 0 GPRESSURE: 156000 0 0 0 0 0 0 0 0 0 PRESSAVG: 156000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156000 0 0 0 0 0 0 0 0 0 TIMING: 156000 CPU: 2992.2, 0.019065/step Wall: 3006.27, 0.0191316/step, 1.83876 hours remaining, 97.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 3746.0472 6177.9427 5179.8088 1222.8614 -46.0749 -1740.7475 0.0000 11366.1404 7183.0741 33089.0522 298.6851 25905.9782 33152.4383 300.6848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 156000 WRITING COORDINATES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156100 0 0 0 0 0 0 0 0 0 GPRESSURE: 156100 0 0 0 0 0 0 0 0 0 PRESSAVG: 156100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156100 0 0 0 0 0 0 0 0 0 ENERGY: 156100 3837.0605 6086.7813 5240.7453 1233.5038 -43.7017 -1799.5536 0.0000 11364.6966 7214.0546 33133.5868 299.9733 25919.5322 33199.5213 300.8958 PRESSURE: 156200 0 0 0 0 0 0 0 0 0 GPRESSURE: 156200 0 0 0 0 0 0 0 0 0 PRESSAVG: 156200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156200 0 0 0 0 0 0 0 0 0 ENERGY: 156200 3745.3047 6127.3730 5242.9499 1241.8031 -44.9589 -1752.8132 0.0000 11355.3765 7203.2240 33118.2591 299.5230 25915.0351 33180.2912 300.5968 LDB: ============= START OF LOAD BALANCING ============== 3012.15 LDB: ============== END OF LOAD BALANCING =============== 3012.15 LDB: =============== DONE WITH MIGRATION ================ 3012.16 PRESSURE: 156300 0 0 0 0 0 0 0 0 0 GPRESSURE: 156300 0 0 0 0 0 0 0 0 0 PRESSAVG: 156300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156300 0 0 0 0 0 0 0 0 0 ENERGY: 156300 3737.8271 6110.6717 5220.7952 1231.2160 -46.0284 -1727.1236 0.0000 11356.2396 7282.0428 33165.6405 302.8004 25883.5977 33235.5709 300.8501 LDB: ============= START OF LOAD BALANCING ============== 3014.08 LDB: ============== END OF LOAD BALANCING =============== 3014.08 LDB: =============== DONE WITH MIGRATION ================ 3014.08 PRESSURE: 156400 0 0 0 0 0 0 0 0 0 GPRESSURE: 156400 0 0 0 0 0 0 0 0 0 PRESSAVG: 156400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156400 0 0 0 0 0 0 0 0 0 ENERGY: 156400 3780.1268 6204.2400 5210.0889 1215.7825 -44.4901 -1777.1520 0.0000 11365.5629 7165.4656 33119.6246 297.9529 25954.1590 33178.4535 301.1575 PRESSURE: 156500 0 0 0 0 0 0 0 0 0 GPRESSURE: 156500 0 0 0 0 0 0 0 0 0 PRESSAVG: 156500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156500 0 0 0 0 0 0 0 0 0 ENERGY: 156500 3714.1733 6083.4319 5172.6428 1233.7182 -45.9135 -1723.9930 0.0000 11359.4998 7214.2621 33007.8216 299.9820 25793.5595 33068.3364 300.1342 PRESSURE: 156600 0 0 0 0 0 0 0 0 0 GPRESSURE: 156600 0 0 0 0 0 0 0 0 0 PRESSAVG: 156600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156600 0 0 0 0 0 0 0 0 0 ENERGY: 156600 3660.1044 6112.0915 5189.5266 1258.4315 -44.8324 -1750.3709 0.0000 11360.3177 7249.0796 33034.3482 301.4297 25785.2686 33095.8738 298.8214 PRESSURE: 156700 0 0 0 0 0 0 0 0 0 GPRESSURE: 156700 0 0 0 0 0 0 0 0 0 PRESSAVG: 156700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156700 0 0 0 0 0 0 0 0 0 ENERGY: 156700 3676.7061 6102.0153 5196.4316 1199.6898 -45.4266 -1649.5509 0.0000 11361.9156 7253.0167 33094.7976 301.5935 25841.7809 33152.6871 300.1039 PRESSURE: 156800 0 0 0 0 0 0 0 0 0 GPRESSURE: 156800 0 0 0 0 0 0 0 0 0 PRESSAVG: 156800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156800 0 0 0 0 0 0 0 0 0 ENERGY: 156800 3753.2027 6114.8435 5232.2862 1238.7997 -45.6234 -1765.7221 0.0000 11363.9909 7209.5803 33101.3579 299.7873 25891.7776 33172.9810 299.8028 PRESSURE: 156900 0 0 0 0 0 0 0 0 0 GPRESSURE: 156900 0 0 0 0 0 0 0 0 0 PRESSAVG: 156900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156900 0 0 0 0 0 0 0 0 0 ENERGY: 156900 3785.0664 6070.1334 5233.9492 1241.3198 -44.5721 -1756.8952 0.0000 11370.5697 7184.7559 33084.3272 298.7551 25899.5713 33143.9853 299.9692 PRESSURE: 157000 0 0 0 0 0 0 0 0 0 GPRESSURE: 157000 0 0 0 0 0 0 0 0 0 PRESSAVG: 157000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157000 0 0 0 0 0 0 0 0 0 TIMING: 157000 CPU: 3011.3, 0.0191048/step Wall: 3025.45, 0.0191791/step, 1.838 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 3707.9278 6066.6082 5186.5794 1246.0276 -45.0850 -1666.8776 0.0000 11370.7453 7209.8534 33075.7790 299.7986 25865.9256 33140.6629 300.6272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 157000 WRITING COORDINATES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 157100 0 0 0 0 0 0 0 0 0 GPRESSURE: 157100 0 0 0 0 0 0 0 0 0 PRESSAVG: 157100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157100 0 0 0 0 0 0 0 0 0 ENERGY: 157100 3727.7022 6155.6096 5153.0197 1220.0354 -45.0388 -1724.9451 0.0000 11365.3532 7232.0005 33083.7367 300.7196 25851.7362 33143.8058 300.8582 PRESSURE: 157200 0 0 0 0 0 0 0 0 0 GPRESSURE: 157200 0 0 0 0 0 0 0 0 0 PRESSAVG: 157200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157200 0 0 0 0 0 0 0 0 0 ENERGY: 157200 3693.1504 6212.1432 5141.6310 1215.2724 -43.6096 -1761.6328 0.0000 11363.2373 7150.8745 32971.0665 297.3462 25820.1920 33034.5857 299.6812 PRESSURE: 157300 0 0 0 0 0 0 0 0 0 GPRESSURE: 157300 0 0 0 0 0 0 0 0 0 PRESSAVG: 157300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157300 0 0 0 0 0 0 0 0 0 ENERGY: 157300 3638.2044 6142.3364 5139.7872 1235.8027 -45.2252 -1707.3638 0.0000 11369.0042 7206.1064 32978.6522 299.6428 25772.5458 33039.0403 297.3675 PRESSURE: 157400 0 0 0 0 0 0 0 0 0 GPRESSURE: 157400 0 0 0 0 0 0 0 0 0 PRESSAVG: 157400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157400 0 0 0 0 0 0 0 0 0 ENERGY: 157400 3717.9123 6176.1079 5158.9865 1182.5195 -44.7096 -1699.7110 0.0000 11370.4691 7080.6460 32942.2205 294.4260 25861.5745 33005.8455 297.3410 PRESSURE: 157500 0 0 0 0 0 0 0 0 0 GPRESSURE: 157500 0 0 0 0 0 0 0 0 0 PRESSAVG: 157500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157500 0 0 0 0 0 0 0 0 0 ENERGY: 157500 3716.1342 6029.5427 5158.8264 1224.8669 -44.4269 -1729.8953 0.0000 11376.2536 7204.4884 32935.7900 299.5756 25731.3015 33000.8980 295.9017 PRESSURE: 157600 0 0 0 0 0 0 0 0 0 GPRESSURE: 157600 0 0 0 0 0 0 0 0 0 PRESSAVG: 157600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157600 0 0 0 0 0 0 0 0 0 ENERGY: 157600 3687.7080 6064.3924 5155.8390 1212.0889 -46.0697 -1728.3676 0.0000 11385.0587 7170.6473 32901.2970 298.1684 25730.6497 32965.7637 296.6341 PRESSURE: 157700 0 0 0 0 0 0 0 0 0 GPRESSURE: 157700 0 0 0 0 0 0 0 0 0 PRESSAVG: 157700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157700 0 0 0 0 0 0 0 0 0 ENERGY: 157700 3681.2500 6052.8740 5228.4880 1201.0408 -45.8327 -1723.6266 0.0000 11380.0666 7163.1332 32937.3932 297.8559 25774.2599 33000.2635 295.9842 PRESSURE: 157800 0 0 0 0 0 0 0 0 0 GPRESSURE: 157800 0 0 0 0 0 0 0 0 0 PRESSAVG: 157800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157800 0 0 0 0 0 0 0 0 0 ENERGY: 157800 3740.6237 5997.3353 5209.3999 1228.8322 -45.5247 -1707.5353 0.0000 11361.5852 7153.5835 32938.3000 297.4588 25784.7165 32998.6970 297.8162 PRESSURE: 157900 0 0 0 0 0 0 0 0 0 GPRESSURE: 157900 0 0 0 0 0 0 0 0 0 PRESSAVG: 157900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157900 0 0 0 0 0 0 0 0 0 ENERGY: 157900 3838.5894 6104.2246 5192.4291 1216.7551 -47.0626 -1836.6149 0.0000 11370.0866 7133.3448 32971.7521 296.6173 25838.4073 33028.2611 297.3495 PRESSURE: 158000 0 0 0 0 0 0 0 0 0 GPRESSURE: 158000 0 0 0 0 0 0 0 0 0 PRESSAVG: 158000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158000 0 0 0 0 0 0 0 0 0 TIMING: 158000 CPU: 3030.38, 0.0190818/step Wall: 3044.6, 0.0191467/step, 1.82957 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 3781.7582 6062.8303 5213.0455 1290.1530 -46.0881 -1829.6888 0.0000 11368.0939 7161.3492 33001.4532 297.7818 25840.1039 33068.8293 297.5869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 158100 0 0 0 0 0 0 0 0 0 GPRESSURE: 158100 0 0 0 0 0 0 0 0 0 PRESSAVG: 158100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158100 0 0 0 0 0 0 0 0 0 ENERGY: 158100 3696.9400 6127.0177 5219.4141 1223.4525 -45.8381 -1738.2810 0.0000 11371.6326 7184.4718 33038.8097 298.7432 25854.3378 33096.9595 299.4747 PRESSURE: 158200 0 0 0 0 0 0 0 0 0 GPRESSURE: 158200 0 0 0 0 0 0 0 0 0 PRESSAVG: 158200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158200 0 0 0 0 0 0 0 0 0 ENERGY: 158200 3761.0423 6068.0394 5184.9564 1201.9382 -44.5006 -1728.8328 0.0000 11376.9319 7250.8544 33070.4291 301.5035 25819.5748 33127.5062 299.9640 PRESSURE: 158300 0 0 0 0 0 0 0 0 0 GPRESSURE: 158300 0 0 0 0 0 0 0 0 0 PRESSAVG: 158300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158300 0 0 0 0 0 0 0 0 0 ENERGY: 158300 3752.5117 6039.0191 5173.9953 1246.9616 -43.9865 -1728.3162 0.0000 11374.8224 7236.7299 33051.7373 300.9162 25815.0074 33113.4932 300.4025 PRESSURE: 158400 0 0 0 0 0 0 0 0 0 GPRESSURE: 158400 0 0 0 0 0 0 0 0 0 PRESSAVG: 158400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158400 0 0 0 0 0 0 0 0 0 ENERGY: 158400 3786.0913 6121.6334 5148.0976 1209.1290 -45.9028 -1716.0727 0.0000 11378.1063 7183.1207 33064.2027 298.6871 25881.0820 33125.6101 299.9005 PRESSURE: 158500 0 0 0 0 0 0 0 0 0 GPRESSURE: 158500 0 0 0 0 0 0 0 0 0 PRESSAVG: 158500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158500 0 0 0 0 0 0 0 0 0 ENERGY: 158500 3734.8793 6236.2485 5178.0459 1236.5805 -45.4072 -1770.7992 0.0000 11388.3488 7164.9222 33122.8188 297.9303 25957.8966 33188.6678 300.2647 PRESSURE: 158600 0 0 0 0 0 0 0 0 0 GPRESSURE: 158600 0 0 0 0 0 0 0 0 0 PRESSAVG: 158600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158600 0 0 0 0 0 0 0 0 0 ENERGY: 158600 3778.7213 6179.3694 5190.1649 1269.3996 -45.6025 -1761.7103 0.0000 11385.5125 7197.6509 33193.5057 299.2912 25995.8549 33254.1697 301.7742 PRESSURE: 158700 0 0 0 0 0 0 0 0 0 GPRESSURE: 158700 0 0 0 0 0 0 0 0 0 PRESSAVG: 158700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158700 0 0 0 0 0 0 0 0 0 ENERGY: 158700 3703.0612 6144.9583 5192.1058 1176.2928 -45.5663 -1649.7024 0.0000 11381.0819 7268.6249 33170.8562 302.2425 25902.2313 33228.3013 302.0425 PRESSURE: 158800 0 0 0 0 0 0 0 0 0 GPRESSURE: 158800 0 0 0 0 0 0 0 0 0 PRESSAVG: 158800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158800 0 0 0 0 0 0 0 0 0 ENERGY: 158800 3765.4768 6112.5743 5183.2832 1229.9396 -45.3281 -1744.2889 0.0000 11385.3808 7247.2028 33134.2405 301.3517 25887.0377 33195.3161 301.8994 PRESSURE: 158900 0 0 0 0 0 0 0 0 0 GPRESSURE: 158900 0 0 0 0 0 0 0 0 0 PRESSAVG: 158900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158900 0 0 0 0 0 0 0 0 0 ENERGY: 158900 3760.7850 6143.2706 5185.0242 1200.7006 -45.3430 -1693.7466 0.0000 11388.0883 7280.7242 33219.5032 302.7456 25938.7790 33281.6543 301.1402 PRESSURE: 159000 0 0 0 0 0 0 0 0 0 GPRESSURE: 159000 0 0 0 0 0 0 0 0 0 PRESSAVG: 159000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159000 0 0 0 0 0 0 0 0 0 TIMING: 159000 CPU: 3049.46, 0.019079/step Wall: 3063.82, 0.0192266/step, 1.83187 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 3747.7022 6084.3737 5166.8849 1228.1101 -45.1883 -1662.8232 0.0000 11387.2402 7277.0605 33183.3602 302.5932 25906.2996 33244.3608 302.7068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 159000 WRITING COORDINATES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 159100 0 0 0 0 0 0 0 0 0 GPRESSURE: 159100 0 0 0 0 0 0 0 0 0 PRESSAVG: 159100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159100 0 0 0 0 0 0 0 0 0 ENERGY: 159100 3731.9536 6056.0326 5181.2698 1225.0656 -43.9978 -1728.5368 0.0000 11394.5934 7316.2403 33132.6207 304.2224 25816.3804 33195.3836 302.5624 PRESSURE: 159200 0 0 0 0 0 0 0 0 0 GPRESSURE: 159200 0 0 0 0 0 0 0 0 0 PRESSAVG: 159200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159200 0 0 0 0 0 0 0 0 0 ENERGY: 159200 3702.0997 6125.3644 5211.3569 1221.6111 -46.8427 -1731.0077 0.0000 11396.5448 7162.9550 33042.0814 297.8485 25879.1264 33104.9288 299.5045 PRESSURE: 159300 0 0 0 0 0 0 0 0 0 GPRESSURE: 159300 0 0 0 0 0 0 0 0 0 PRESSAVG: 159300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159300 0 0 0 0 0 0 0 0 0 ENERGY: 159300 3675.6050 6104.5973 5184.2667 1235.8744 -47.3961 -1738.9159 0.0000 11397.0721 7188.1959 32999.2995 298.8981 25811.1035 33066.5446 298.1966 PRESSURE: 159400 0 0 0 0 0 0 0 0 0 GPRESSURE: 159400 0 0 0 0 0 0 0 0 0 PRESSAVG: 159400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159400 0 0 0 0 0 0 0 0 0 ENERGY: 159400 3720.4414 6137.2890 5139.8332 1211.8526 -45.3822 -1781.0707 0.0000 11395.5600 7176.9647 32955.4879 298.4311 25778.5232 33012.2270 298.0860 PRESSURE: 159500 0 0 0 0 0 0 0 0 0 GPRESSURE: 159500 0 0 0 0 0 0 0 0 0 PRESSAVG: 159500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159500 0 0 0 0 0 0 0 0 0 ENERGY: 159500 3726.8900 6138.5950 5150.6670 1222.5836 -44.3910 -1737.8028 0.0000 11392.7746 7144.4371 32993.7536 297.0785 25849.3165 33053.0892 297.9602 PRESSURE: 159600 0 0 0 0 0 0 0 0 0 GPRESSURE: 159600 0 0 0 0 0 0 0 0 0 PRESSAVG: 159600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159600 0 0 0 0 0 0 0 0 0 ENERGY: 159600 3750.1299 6075.6469 5185.5544 1244.9607 -44.5005 -1804.8597 0.0000 11391.1196 7182.2724 32980.3238 298.6518 25798.0513 33040.8886 298.8561 PRESSURE: 159700 0 0 0 0 0 0 0 0 0 GPRESSURE: 159700 0 0 0 0 0 0 0 0 0 PRESSAVG: 159700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159700 0 0 0 0 0 0 0 0 0 ENERGY: 159700 3736.5841 6134.1415 5172.0551 1184.4621 -44.6313 -1742.3227 0.0000 11390.9260 7138.8376 32970.0525 296.8457 25831.2149 33029.4177 296.7119 PRESSURE: 159800 0 0 0 0 0 0 0 0 0 GPRESSURE: 159800 0 0 0 0 0 0 0 0 0 PRESSAVG: 159800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159800 0 0 0 0 0 0 0 0 0 ENERGY: 159800 3699.2457 6016.3891 5159.9659 1275.7028 -46.5265 -1704.8878 0.0000 11387.0153 7164.0947 32950.9992 297.8959 25786.9045 33016.2628 297.1241 PRESSURE: 159900 0 0 0 0 0 0 0 0 0 GPRESSURE: 159900 0 0 0 0 0 0 0 0 0 PRESSAVG: 159900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159900 0 0 0 0 0 0 0 0 0 ENERGY: 159900 3700.0952 5992.9560 5180.5270 1254.8133 -44.0033 -1633.5652 0.0000 11376.6710 7265.4456 33092.9396 302.1103 25827.4940 33158.2673 299.5247 PRESSURE: 160000 0 0 0 0 0 0 0 0 0 GPRESSURE: 160000 0 0 0 0 0 0 0 0 0 PRESSAVG: 160000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160000 0 0 0 0 0 0 0 0 0 TIMING: 160000 CPU: 3068.52, 0.0190558/step Wall: 3082.95, 0.0191222/step, 1.81661 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 3663.3819 6063.9832 5222.1131 1229.5232 -44.7615 -1702.2542 0.0000 11386.0846 7185.8026 33003.8730 298.7986 25818.0704 33066.0844 298.7461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 160100 0 0 0 0 0 0 0 0 0 GPRESSURE: 160100 0 0 0 0 0 0 0 0 0 PRESSAVG: 160100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160100 0 0 0 0 0 0 0 0 0 ENERGY: 160100 3777.4262 6003.8358 5122.3804 1239.4335 -44.7617 -1727.6730 0.0000 11387.7014 7224.9489 32983.2916 300.4263 25758.3428 33048.2312 298.6339 PRESSURE: 160200 0 0 0 0 0 0 0 0 0 GPRESSURE: 160200 0 0 0 0 0 0 0 0 0 PRESSAVG: 160200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160200 0 0 0 0 0 0 0 0 0 ENERGY: 160200 3683.3754 6137.4373 5114.5986 1212.7624 -44.0567 -1725.9265 0.0000 11393.7363 7218.9106 32990.8373 300.1753 25771.9267 33057.4302 298.9139 LDB: ============= START OF LOAD BALANCING ============== 3088.82 LDB: ============== END OF LOAD BALANCING =============== 3088.82 LDB: =============== DONE WITH MIGRATION ================ 3088.82 PRESSURE: 160300 0 0 0 0 0 0 0 0 0 GPRESSURE: 160300 0 0 0 0 0 0 0 0 0 PRESSAVG: 160300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160300 0 0 0 0 0 0 0 0 0 ENERGY: 160300 3665.2734 6100.5533 5215.8541 1215.5458 -46.6416 -1773.8002 0.0000 11397.9941 7245.2361 33020.0150 301.2699 25774.7788 33086.9072 298.6035 LDB: ============= START OF LOAD BALANCING ============== 3090.74 LDB: ============== END OF LOAD BALANCING =============== 3090.74 LDB: =============== DONE WITH MIGRATION ================ 3090.75 PRESSURE: 160400 0 0 0 0 0 0 0 0 0 GPRESSURE: 160400 0 0 0 0 0 0 0 0 0 PRESSAVG: 160400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160400 0 0 0 0 0 0 0 0 0 ENERGY: 160400 3804.1624 6096.1663 5141.3677 1203.1465 -46.2632 -1766.4548 0.0000 11390.7731 7167.2408 32990.1390 298.0267 25822.8982 33049.6590 299.1726 PRESSURE: 160500 0 0 0 0 0 0 0 0 0 GPRESSURE: 160500 0 0 0 0 0 0 0 0 0 PRESSAVG: 160500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160500 0 0 0 0 0 0 0 0 0 ENERGY: 160500 3752.7727 5974.0787 5175.0252 1206.7465 -46.9602 -1687.5296 0.0000 11393.8547 7275.7361 33043.7241 302.5382 25767.9880 33104.2027 299.0014 PRESSURE: 160600 0 0 0 0 0 0 0 0 0 GPRESSURE: 160600 0 0 0 0 0 0 0 0 0 PRESSAVG: 160600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160600 0 0 0 0 0 0 0 0 0 ENERGY: 160600 3777.4337 6061.8876 5173.9757 1268.4020 -45.0190 -1700.6643 0.0000 11400.4605 7166.7827 33103.2588 298.0077 25936.4762 33162.1148 300.1539 PRESSURE: 160700 0 0 0 0 0 0 0 0 0 GPRESSURE: 160700 0 0 0 0 0 0 0 0 0 PRESSAVG: 160700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160700 0 0 0 0 0 0 0 0 0 ENERGY: 160700 3800.7701 6136.1400 5190.8551 1202.7442 -45.0997 -1770.5651 0.0000 11406.9294 7198.9766 33120.7507 299.3464 25921.7741 33183.4324 300.0921 PRESSURE: 160800 0 0 0 0 0 0 0 0 0 GPRESSURE: 160800 0 0 0 0 0 0 0 0 0 PRESSAVG: 160800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160800 0 0 0 0 0 0 0 0 0 ENERGY: 160800 3748.1008 6066.5472 5195.4295 1237.9608 -43.7756 -1783.4182 0.0000 11409.7132 7327.7083 33158.2660 304.6993 25830.5577 33214.7923 300.4755 PRESSURE: 160900 0 0 0 0 0 0 0 0 0 GPRESSURE: 160900 0 0 0 0 0 0 0 0 0 PRESSAVG: 160900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160900 0 0 0 0 0 0 0 0 0 ENERGY: 160900 3784.2112 6080.7308 5232.3900 1241.9881 -44.6283 -1769.7122 0.0000 11400.4742 7229.8895 33155.3433 300.6318 25925.4537 33222.5221 301.7374 PRESSURE: 161000 0 0 0 0 0 0 0 0 0 GPRESSURE: 161000 0 0 0 0 0 0 0 0 0 PRESSAVG: 161000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161000 0 0 0 0 0 0 0 0 0 TIMING: 161000 CPU: 3087.57, 0.0190517/step Wall: 3102.07, 0.0191244/step, 1.8115 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 3798.7257 6081.8106 5205.3364 1216.7581 -44.3666 -1744.8742 0.0000 11383.6035 7234.5424 33131.5358 300.8253 25896.9934 33196.6348 301.1459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 161000 WRITING COORDINATES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 161100 0 0 0 0 0 0 0 0 0 GPRESSURE: 161100 0 0 0 0 0 0 0 0 0 PRESSAVG: 161100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161100 0 0 0 0 0 0 0 0 0 ENERGY: 161100 3799.1473 6093.5584 5152.0217 1200.8476 -45.5174 -1749.9928 0.0000 11384.7561 7272.7258 33107.5467 302.4130 25834.8209 33175.2477 301.3463 PRESSURE: 161200 0 0 0 0 0 0 0 0 0 GPRESSURE: 161200 0 0 0 0 0 0 0 0 0 PRESSAVG: 161200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161200 0 0 0 0 0 0 0 0 0 ENERGY: 161200 3763.2364 6137.9951 5192.4109 1218.7103 -44.1128 -1740.1778 0.0000 11371.6221 7276.2701 33175.9543 302.5604 25899.6843 33238.4777 300.7200 PRESSURE: 161300 0 0 0 0 0 0 0 0 0 GPRESSURE: 161300 0 0 0 0 0 0 0 0 0 PRESSAVG: 161300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161300 0 0 0 0 0 0 0 0 0 ENERGY: 161300 3781.0536 6030.9594 5179.9347 1215.3860 -45.7872 -1664.7566 0.0000 11372.4215 7214.7220 33083.9333 300.0011 25869.2113 33142.6546 300.9525 PRESSURE: 161400 0 0 0 0 0 0 0 0 0 GPRESSURE: 161400 0 0 0 0 0 0 0 0 0 PRESSAVG: 161400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161400 0 0 0 0 0 0 0 0 0 ENERGY: 161400 3801.0584 6000.7270 5190.1790 1239.8722 -45.2347 -1775.7647 0.0000 11382.2194 7175.7640 32968.8206 298.3812 25793.0566 33029.2323 299.9040 PRESSURE: 161500 0 0 0 0 0 0 0 0 0 GPRESSURE: 161500 0 0 0 0 0 0 0 0 0 PRESSAVG: 161500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161500 0 0 0 0 0 0 0 0 0 ENERGY: 161500 3749.0020 6067.3445 5127.3450 1211.9027 -45.0194 -1791.6971 0.0000 11378.8202 7172.0232 32869.7212 298.2256 25697.6980 32929.5123 297.1319 PRESSURE: 161600 0 0 0 0 0 0 0 0 0 GPRESSURE: 161600 0 0 0 0 0 0 0 0 0 PRESSAVG: 161600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161600 0 0 0 0 0 0 0 0 0 ENERGY: 161600 3725.7399 6077.3728 5187.7130 1232.6846 -44.2212 -1746.4958 0.0000 11375.0679 7151.9088 32959.7699 297.3892 25807.8611 33024.5494 296.9131 PRESSURE: 161700 0 0 0 0 0 0 0 0 0 GPRESSURE: 161700 0 0 0 0 0 0 0 0 0 PRESSAVG: 161700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161700 0 0 0 0 0 0 0 0 0 ENERGY: 161700 3707.2938 6129.6327 5193.2945 1218.4951 -44.2744 -1774.7972 0.0000 11371.5291 7102.5016 32903.6751 295.3348 25801.1735 32963.0466 296.8571 PRESSURE: 161800 0 0 0 0 0 0 0 0 0 GPRESSURE: 161800 0 0 0 0 0 0 0 0 0 PRESSAVG: 161800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161800 0 0 0 0 0 0 0 0 0 ENERGY: 161800 3673.3803 6040.4044 5139.8111 1224.4453 -47.3641 -1702.7798 0.0000 11369.4291 7085.6205 32782.9468 294.6328 25697.3263 32846.3092 295.1213 PRESSURE: 161900 0 0 0 0 0 0 0 0 0 GPRESSURE: 161900 0 0 0 0 0 0 0 0 0 PRESSAVG: 161900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161900 0 0 0 0 0 0 0 0 0 ENERGY: 161900 3699.2348 5991.0639 5147.2336 1222.7244 -48.0802 -1680.1160 0.0000 11380.6584 7054.4473 32767.1661 293.3366 25712.7188 32827.9129 294.8576 PRESSURE: 162000 0 0 0 0 0 0 0 0 0 GPRESSURE: 162000 0 0 0 0 0 0 0 0 0 PRESSAVG: 162000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162000 0 0 0 0 0 0 0 0 0 TIMING: 162000 CPU: 3106.61, 0.0190444/step Wall: 3121.18, 0.0191098/step, 1.80481 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 3689.2794 6131.8492 5153.3921 1187.0331 -48.3254 -1735.7474 0.0000 11382.7868 7060.6470 32820.9146 293.5944 25760.2677 32879.0664 294.8807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 162000 WRITING COORDINATES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 162100 0 0 0 0 0 0 0 0 0 GPRESSURE: 162100 0 0 0 0 0 0 0 0 0 PRESSAVG: 162100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162100 0 0 0 0 0 0 0 0 0 ENERGY: 162100 3717.7312 6015.6634 5198.5890 1256.9982 -47.8056 -1754.8160 0.0000 11381.8479 7123.1552 32891.3632 296.1936 25768.2081 32948.2765 295.4009 PRESSURE: 162200 0 0 0 0 0 0 0 0 0 GPRESSURE: 162200 0 0 0 0 0 0 0 0 0 PRESSAVG: 162200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162200 0 0 0 0 0 0 0 0 0 ENERGY: 162200 3708.4722 6049.3689 5165.1100 1284.5361 -46.7246 -1718.0723 0.0000 11373.5718 7028.3172 32844.5793 292.2500 25816.2621 32901.9278 295.1393 PRESSURE: 162300 0 0 0 0 0 0 0 0 0 GPRESSURE: 162300 0 0 0 0 0 0 0 0 0 PRESSAVG: 162300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162300 0 0 0 0 0 0 0 0 0 ENERGY: 162300 3659.2162 6147.2485 5176.6728 1201.3507 -47.4233 -1762.5111 0.0000 11371.1323 7155.2829 32900.9690 297.5295 25745.6861 32957.0453 296.3148 PRESSURE: 162400 0 0 0 0 0 0 0 0 0 GPRESSURE: 162400 0 0 0 0 0 0 0 0 0 PRESSAVG: 162400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162400 0 0 0 0 0 0 0 0 0 ENERGY: 162400 3733.6764 6076.5780 5170.7718 1192.1365 -46.5311 -1741.0800 0.0000 11376.1481 7163.6106 32925.3103 297.8758 25761.6997 32987.9898 297.5918 PRESSURE: 162500 0 0 0 0 0 0 0 0 0 GPRESSURE: 162500 0 0 0 0 0 0 0 0 0 PRESSAVG: 162500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162500 0 0 0 0 0 0 0 0 0 ENERGY: 162500 3769.3228 6089.0999 5173.0529 1240.6744 -46.8332 -1813.7666 0.0000 11369.9613 7203.3044 32984.8157 299.5263 25781.5113 33048.8568 297.0917 PRESSURE: 162600 0 0 0 0 0 0 0 0 0 GPRESSURE: 162600 0 0 0 0 0 0 0 0 0 PRESSAVG: 162600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162600 0 0 0 0 0 0 0 0 0 ENERGY: 162600 3767.6781 6032.8072 5222.7337 1290.6204 -45.4532 -1768.5319 0.0000 11370.7592 7133.4608 33004.0745 296.6221 25870.6136 33067.7147 297.4645 PRESSURE: 162700 0 0 0 0 0 0 0 0 0 GPRESSURE: 162700 0 0 0 0 0 0 0 0 0 PRESSAVG: 162700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162700 0 0 0 0 0 0 0 0 0 ENERGY: 162700 3738.3811 6098.9881 5239.8281 1219.2075 -42.6828 -1773.4627 0.0000 11368.0746 7188.8358 33037.1697 298.9247 25848.3339 33096.7842 298.3248 PRESSURE: 162800 0 0 0 0 0 0 0 0 0 GPRESSURE: 162800 0 0 0 0 0 0 0 0 0 PRESSAVG: 162800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162800 0 0 0 0 0 0 0 0 0 ENERGY: 162800 3766.7503 6082.2909 5205.1871 1198.2094 -45.5625 -1765.0135 0.0000 11372.5578 7217.6932 33032.1127 300.1246 25814.4195 33092.0258 298.4238 PRESSURE: 162900 0 0 0 0 0 0 0 0 0 GPRESSURE: 162900 0 0 0 0 0 0 0 0 0 PRESSAVG: 162900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162900 0 0 0 0 0 0 0 0 0 ENERGY: 162900 3723.9326 6070.4481 5189.7432 1243.6701 -44.3168 -1633.4705 0.0000 11371.6332 7171.1751 33092.8150 298.1903 25921.6399 33152.5994 299.1371 PRESSURE: 163000 0 0 0 0 0 0 0 0 0 GPRESSURE: 163000 0 0 0 0 0 0 0 0 0 PRESSAVG: 163000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163000 0 0 0 0 0 0 0 0 0 TIMING: 163000 CPU: 3126.37, 0.0197602/step Wall: 3141.25, 0.0200712/step, 1.89004 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 3725.5959 6167.6505 5246.1740 1202.5817 -45.3381 -1844.3731 0.0000 11375.0221 7163.7213 32991.0343 297.8804 25827.3130 33061.1421 298.5821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 163000 WRITING COORDINATES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 163100 0 0 0 0 0 0 0 0 0 GPRESSURE: 163100 0 0 0 0 0 0 0 0 0 PRESSAVG: 163100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163100 0 0 0 0 0 0 0 0 0 ENERGY: 163100 3687.2222 6040.8314 5165.8456 1209.3295 -45.7983 -1735.1890 0.0000 11372.8185 7272.4630 32967.5228 302.4021 25695.0599 33029.4709 298.0356 PRESSURE: 163200 0 0 0 0 0 0 0 0 0 GPRESSURE: 163200 0 0 0 0 0 0 0 0 0 PRESSAVG: 163200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163200 0 0 0 0 0 0 0 0 0 ENERGY: 163200 3736.2513 6129.3082 5143.5092 1248.4290 -47.9125 -1710.5776 0.0000 11383.0629 7087.1165 32969.1870 294.6950 25882.0705 33030.5424 298.3538 PRESSURE: 163300 0 0 0 0 0 0 0 0 0 GPRESSURE: 163300 0 0 0 0 0 0 0 0 0 PRESSAVG: 163300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163300 0 0 0 0 0 0 0 0 0 ENERGY: 163300 3716.0488 6096.4968 5151.7420 1246.2110 -44.2639 -1674.0048 0.0000 11374.4986 7159.6173 33026.3458 297.7097 25866.7285 33085.7897 298.0672 PRESSURE: 163400 0 0 0 0 0 0 0 0 0 GPRESSURE: 163400 0 0 0 0 0 0 0 0 0 PRESSAVG: 163400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163400 0 0 0 0 0 0 0 0 0 ENERGY: 163400 3691.4051 6148.0411 5246.8187 1194.2006 -44.1912 -1718.9310 0.0000 11384.9461 7177.9248 33080.2142 298.4710 25902.2895 33143.3582 298.7526 PRESSURE: 163500 0 0 0 0 0 0 0 0 0 GPRESSURE: 163500 0 0 0 0 0 0 0 0 0 PRESSAVG: 163500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163500 0 0 0 0 0 0 0 0 0 ENERGY: 163500 3742.2051 6060.2610 5203.6841 1222.2157 -44.7441 -1748.6280 0.0000 11386.0615 7137.6572 32958.7125 296.7966 25821.0553 33020.2877 297.9742 PRESSURE: 163600 0 0 0 0 0 0 0 0 0 GPRESSURE: 163600 0 0 0 0 0 0 0 0 0 PRESSAVG: 163600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163600 0 0 0 0 0 0 0 0 0 ENERGY: 163600 3704.4009 6083.1425 5202.3574 1221.5562 -46.2137 -1786.4419 0.0000 11382.4182 7212.7508 32973.9703 299.9191 25761.2195 33036.8207 297.6078 PRESSURE: 163700 0 0 0 0 0 0 0 0 0 GPRESSURE: 163700 0 0 0 0 0 0 0 0 0 PRESSAVG: 163700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163700 0 0 0 0 0 0 0 0 0 ENERGY: 163700 3726.8460 6040.2909 5169.4256 1300.7555 -44.5365 -1690.2866 0.0000 11375.1039 7177.4492 33055.0481 298.4512 25877.5989 33120.1388 298.0889 PRESSURE: 163800 0 0 0 0 0 0 0 0 0 GPRESSURE: 163800 0 0 0 0 0 0 0 0 0 PRESSAVG: 163800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163800 0 0 0 0 0 0 0 0 0 ENERGY: 163800 3831.2834 5983.1464 5191.2524 1288.4330 -44.0630 -1761.5010 0.0000 11366.0982 7182.0167 33036.6661 298.6412 25854.6494 33097.7006 299.5242 PRESSURE: 163900 0 0 0 0 0 0 0 0 0 GPRESSURE: 163900 0 0 0 0 0 0 0 0 0 PRESSAVG: 163900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163900 0 0 0 0 0 0 0 0 0 ENERGY: 163900 3776.8440 6026.2463 5219.2174 1235.9697 -44.2271 -1756.4107 0.0000 11370.8629 7172.1306 33000.6332 298.2301 25828.5025 33062.2243 299.2444 PRESSURE: 164000 0 0 0 0 0 0 0 0 0 GPRESSURE: 164000 0 0 0 0 0 0 0 0 0 PRESSAVG: 164000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164000 0 0 0 0 0 0 0 0 0 TIMING: 164000 CPU: 3145.44, 0.0190709/step Wall: 3160.39, 0.0191407/step, 1.7971 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 3764.7470 6143.9875 5183.1509 1236.7012 -46.0273 -1786.5534 0.0000 11378.7243 7144.5732 33019.3034 297.0842 25874.7301 33081.0036 298.2637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 164000 WRITING COORDINATES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 164100 0 0 0 0 0 0 0 0 0 GPRESSURE: 164100 0 0 0 0 0 0 0 0 0 PRESSAVG: 164100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164100 0 0 0 0 0 0 0 0 0 ENERGY: 164100 3751.9390 6008.8707 5252.6263 1211.7785 -45.3812 -1713.2827 0.0000 11374.6086 7141.8729 32983.0321 296.9719 25841.1592 33045.4133 298.0977 PRESSURE: 164200 0 0 0 0 0 0 0 0 0 GPRESSURE: 164200 0 0 0 0 0 0 0 0 0 PRESSAVG: 164200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164200 0 0 0 0 0 0 0 0 0 ENERGY: 164200 3766.9566 6059.4713 5222.8402 1208.8546 -43.9884 -1753.9196 0.0000 11375.3940 7180.4459 33016.0546 298.5758 25835.6087 33073.2162 299.1958 LDB: ============= START OF LOAD BALANCING ============== 3166.28 LDB: ============== END OF LOAD BALANCING =============== 3166.33 LDB: =============== DONE WITH MIGRATION ================ 3166.33 PRESSURE: 164300 0 0 0 0 0 0 0 0 0 GPRESSURE: 164300 0 0 0 0 0 0 0 0 0 PRESSAVG: 164300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164300 0 0 0 0 0 0 0 0 0 ENERGY: 164300 3732.5482 6041.4311 5201.7316 1215.1643 -46.7661 -1701.5760 0.0000 11383.0262 7111.6382 32937.1975 295.7147 25825.5593 32994.9012 296.9013 LDB: ============= START OF LOAD BALANCING ============== 3168.26 LDB: ============== END OF LOAD BALANCING =============== 3168.27 LDB: =============== DONE WITH MIGRATION ================ 3168.27 PRESSURE: 164400 0 0 0 0 0 0 0 0 0 GPRESSURE: 164400 0 0 0 0 0 0 0 0 0 PRESSAVG: 164400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164400 0 0 0 0 0 0 0 0 0 ENERGY: 164400 3728.7360 5992.6715 5201.2638 1263.8930 -45.4755 -1701.2443 0.0000 11379.4300 7058.9804 32878.2549 293.5251 25819.2745 32941.3492 296.8778 PRESSURE: 164500 0 0 0 0 0 0 0 0 0 GPRESSURE: 164500 0 0 0 0 0 0 0 0 0 PRESSAVG: 164500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164500 0 0 0 0 0 0 0 0 0 ENERGY: 164500 3689.6770 6045.0867 5205.9187 1259.6668 -43.4041 -1680.4932 0.0000 11384.5116 7029.2410 32890.2045 292.2885 25860.9635 32946.8450 296.3198 PRESSURE: 164600 0 0 0 0 0 0 0 0 0 GPRESSURE: 164600 0 0 0 0 0 0 0 0 0 PRESSAVG: 164600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164600 0 0 0 0 0 0 0 0 0 ENERGY: 164600 3678.8822 6135.3264 5177.3715 1204.6767 -43.4657 -1723.8379 0.0000 11386.5472 7152.5298 32968.0302 297.4150 25815.5004 33027.5292 297.3724 PRESSURE: 164700 0 0 0 0 0 0 0 0 0 GPRESSURE: 164700 0 0 0 0 0 0 0 0 0 PRESSAVG: 164700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164700 0 0 0 0 0 0 0 0 0 ENERGY: 164700 3762.1900 6077.5376 5193.6220 1241.3689 -43.1062 -1732.9547 0.0000 11382.2890 7090.1905 32971.1371 294.8229 25880.9465 33023.9047 297.1642 PRESSURE: 164800 0 0 0 0 0 0 0 0 0 GPRESSURE: 164800 0 0 0 0 0 0 0 0 0 PRESSAVG: 164800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164800 0 0 0 0 0 0 0 0 0 ENERGY: 164800 3774.7243 6032.5857 5242.9132 1266.6408 -44.7877 -1708.2695 0.0000 11379.6358 7111.5654 33055.0080 295.7117 25943.4426 33113.2293 298.5049 PRESSURE: 164900 0 0 0 0 0 0 0 0 0 GPRESSURE: 164900 0 0 0 0 0 0 0 0 0 PRESSAVG: 164900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164900 0 0 0 0 0 0 0 0 0 ENERGY: 164900 3674.5996 6068.5631 5211.6852 1227.4160 -43.9130 -1717.8759 0.0000 11375.0037 7260.4504 33055.9292 301.9026 25795.4788 33117.7328 299.5808 PRESSURE: 165000 0 0 0 0 0 0 0 0 0 GPRESSURE: 165000 0 0 0 0 0 0 0 0 0 PRESSAVG: 165000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165000 0 0 0 0 0 0 0 0 0 TIMING: 165000 CPU: 3164.52, 0.0190746/step Wall: 3179.6, 0.0192119/step, 1.79844 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 3770.2120 6105.0646 5189.9089 1265.6411 -45.1065 -1819.7918 0.0000 11372.9093 7227.6054 33066.4429 300.5368 25838.8375 33133.0639 300.5990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 165100 0 0 0 0 0 0 0 0 0 GPRESSURE: 165100 0 0 0 0 0 0 0 0 0 PRESSAVG: 165100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165100 0 0 0 0 0 0 0 0 0 ENERGY: 165100 3711.1448 6081.8082 5198.4788 1278.0800 -46.0590 -1708.0000 0.0000 11378.0525 7274.2344 33167.7397 302.4757 25893.5053 33231.0113 300.5484 PRESSURE: 165200 0 0 0 0 0 0 0 0 0 GPRESSURE: 165200 0 0 0 0 0 0 0 0 0 PRESSAVG: 165200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165200 0 0 0 0 0 0 0 0 0 ENERGY: 165200 3761.4329 6085.0904 5172.2410 1214.9455 -47.2102 -1683.5553 0.0000 11373.1543 7160.4521 33036.5507 297.7445 25876.0986 33095.4740 301.9543 PRESSURE: 165300 0 0 0 0 0 0 0 0 0 GPRESSURE: 165300 0 0 0 0 0 0 0 0 0 PRESSAVG: 165300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165300 0 0 0 0 0 0 0 0 0 ENERGY: 165300 3711.3370 6041.4249 5206.5877 1227.0951 -44.6047 -1731.9424 0.0000 11378.5658 7286.8697 33075.3332 303.0011 25788.4634 33140.0583 300.7247 PRESSURE: 165400 0 0 0 0 0 0 0 0 0 GPRESSURE: 165400 0 0 0 0 0 0 0 0 0 PRESSAVG: 165400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165400 0 0 0 0 0 0 0 0 0 ENERGY: 165400 3665.3016 5998.4640 5143.5384 1255.6133 -45.7203 -1723.0036 0.0000 11366.3148 7258.4912 32918.9993 301.8211 25660.5082 32989.2472 298.4899 PRESSURE: 165500 0 0 0 0 0 0 0 0 0 GPRESSURE: 165500 0 0 0 0 0 0 0 0 0 PRESSAVG: 165500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165500 0 0 0 0 0 0 0 0 0 ENERGY: 165500 3756.3178 6147.3903 5163.6785 1218.7169 -44.1534 -1798.9780 0.0000 11365.3300 7163.2837 32971.5858 297.8622 25808.3021 33036.2656 298.6928 PRESSURE: 165600 0 0 0 0 0 0 0 0 0 GPRESSURE: 165600 0 0 0 0 0 0 0 0 0 PRESSAVG: 165600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165600 0 0 0 0 0 0 0 0 0 ENERGY: 165600 3744.5156 6119.8840 5140.9929 1230.2367 -42.6221 -1762.9454 0.0000 11374.3308 7056.6914 32861.0839 293.4299 25804.3925 32921.5313 297.6892 PRESSURE: 165700 0 0 0 0 0 0 0 0 0 GPRESSURE: 165700 0 0 0 0 0 0 0 0 0 PRESSAVG: 165700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165700 0 0 0 0 0 0 0 0 0 ENERGY: 165700 3785.1376 6145.8225 5103.9104 1196.2753 -44.2012 -1781.1231 0.0000 11385.2364 7117.9486 32909.0065 295.9771 25791.0579 32969.5024 297.3446 PRESSURE: 165800 0 0 0 0 0 0 0 0 0 GPRESSURE: 165800 0 0 0 0 0 0 0 0 0 PRESSAVG: 165800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165800 0 0 0 0 0 0 0 0 0 ENERGY: 165800 3743.1982 6050.1096 5198.6225 1258.0807 -45.2784 -1741.8387 0.0000 11379.4474 7130.3264 32972.6678 296.4918 25842.3413 33036.0430 297.4208 PRESSURE: 165900 0 0 0 0 0 0 0 0 0 GPRESSURE: 165900 0 0 0 0 0 0 0 0 0 PRESSAVG: 165900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165900 0 0 0 0 0 0 0 0 0 ENERGY: 165900 3721.5429 6058.3214 5204.1616 1217.2898 -46.5326 -1754.1160 0.0000 11376.7862 7116.4515 32893.9048 295.9148 25777.4533 32954.5518 297.9162 PRESSURE: 166000 0 0 0 0 0 0 0 0 0 GPRESSURE: 166000 0 0 0 0 0 0 0 0 0 PRESSAVG: 166000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166000 0 0 0 0 0 0 0 0 0 TIMING: 166000 CPU: 3183.61, 0.0190906/step Wall: 3198.85, 0.0192473/step, 1.79642 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 3745.0114 6208.1044 5191.5570 1187.0062 -45.9087 -1804.5364 0.0000 11372.2706 7049.9580 32903.4625 293.1499 25853.5045 32958.8765 296.8657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 166000 WRITING COORDINATES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166100 0 0 0 0 0 0 0 0 0 GPRESSURE: 166100 0 0 0 0 0 0 0 0 0 PRESSAVG: 166100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166100 0 0 0 0 0 0 0 0 0 ENERGY: 166100 3726.0423 6082.3188 5199.6095 1223.1652 -44.5330 -1690.3661 0.0000 11362.1115 7077.7491 32936.0972 294.3055 25858.3481 32994.7792 295.0598 PRESSURE: 166200 0 0 0 0 0 0 0 0 0 GPRESSURE: 166200 0 0 0 0 0 0 0 0 0 PRESSAVG: 166200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166200 0 0 0 0 0 0 0 0 0 ENERGY: 166200 3710.9800 6099.9378 5216.5085 1219.2352 -44.2870 -1786.3385 0.0000 11360.7301 7099.9178 32876.6838 295.2273 25776.7661 32935.2685 296.8205 PRESSURE: 166300 0 0 0 0 0 0 0 0 0 GPRESSURE: 166300 0 0 0 0 0 0 0 0 0 PRESSAVG: 166300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166300 0 0 0 0 0 0 0 0 0 ENERGY: 166300 3767.5180 6204.2530 5199.1380 1220.4991 -45.8405 -1768.1757 0.0000 11364.5912 7109.5805 33051.5636 295.6291 25941.9831 33110.0292 297.8799 PRESSURE: 166400 0 0 0 0 0 0 0 0 0 GPRESSURE: 166400 0 0 0 0 0 0 0 0 0 PRESSAVG: 166400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166400 0 0 0 0 0 0 0 0 0 ENERGY: 166400 3696.1534 6117.0849 5202.2930 1243.3005 -43.8216 -1722.1258 0.0000 11377.3467 7173.9608 33044.1918 298.3062 25870.2311 33099.2797 300.4904 PRESSURE: 166500 0 0 0 0 0 0 0 0 0 GPRESSURE: 166500 0 0 0 0 0 0 0 0 0 PRESSAVG: 166500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166500 0 0 0 0 0 0 0 0 0 ENERGY: 166500 3743.1899 6183.8563 5186.9760 1250.0191 -47.1965 -1745.2165 0.0000 11392.8261 7104.9118 33069.3662 295.4350 25964.4544 33127.4847 299.8955 PRESSURE: 166600 0 0 0 0 0 0 0 0 0 GPRESSURE: 166600 0 0 0 0 0 0 0 0 0 PRESSAVG: 166600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166600 0 0 0 0 0 0 0 0 0 ENERGY: 166600 3770.3855 6118.7324 5200.5313 1247.7845 -45.8151 -1761.2325 0.0000 11388.6510 7167.7352 33086.7723 298.0473 25919.0370 33144.4663 298.6219 PRESSURE: 166700 0 0 0 0 0 0 0 0 0 GPRESSURE: 166700 0 0 0 0 0 0 0 0 0 PRESSAVG: 166700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166700 0 0 0 0 0 0 0 0 0 ENERGY: 166700 3766.1399 6221.8486 5225.6936 1201.7326 -46.3952 -1806.2367 0.0000 11378.2140 7068.2508 33009.2476 293.9106 25940.9968 33071.5188 299.7045 PRESSURE: 166800 0 0 0 0 0 0 0 0 0 GPRESSURE: 166800 0 0 0 0 0 0 0 0 0 PRESSAVG: 166800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166800 0 0 0 0 0 0 0 0 0 ENERGY: 166800 3709.6226 6016.6368 5224.9051 1229.0673 -45.2209 -1732.1636 0.0000 11381.5687 7281.7496 33066.1657 302.7882 25784.4160 33134.1469 299.1921 PRESSURE: 166900 0 0 0 0 0 0 0 0 0 GPRESSURE: 166900 0 0 0 0 0 0 0 0 0 PRESSAVG: 166900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166900 0 0 0 0 0 0 0 0 0 ENERGY: 166900 3728.6833 6115.6392 5234.8645 1225.2727 -44.8495 -1787.7270 0.0000 11376.9838 7163.8931 33012.7601 297.8875 25848.8670 33078.0661 299.9469 PRESSURE: 167000 0 0 0 0 0 0 0 0 0 GPRESSURE: 167000 0 0 0 0 0 0 0 0 0 PRESSAVG: 167000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167000 0 0 0 0 0 0 0 0 0 TIMING: 167000 CPU: 3202.72, 0.0191125/step Wall: 3218.05, 0.019203/step, 1.78695 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 3665.8212 6173.9450 5199.5303 1238.1393 -44.4557 -1762.8030 0.0000 11372.1388 7137.0134 32979.3293 296.7698 25842.3160 33048.2742 298.4583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 167000 WRITING COORDINATES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 167100 0 0 0 0 0 0 0 0 0 GPRESSURE: 167100 0 0 0 0 0 0 0 0 0 PRESSAVG: 167100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167100 0 0 0 0 0 0 0 0 0 ENERGY: 167100 3740.6312 6158.8828 5216.3538 1221.1934 -44.6415 -1781.9239 0.0000 11381.7533 7116.0294 33008.2784 295.8973 25892.2490 33070.0272 298.1949 PRESSURE: 167200 0 0 0 0 0 0 0 0 0 GPRESSURE: 167200 0 0 0 0 0 0 0 0 0 PRESSAVG: 167200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167200 0 0 0 0 0 0 0 0 0 ENERGY: 167200 3752.5198 6024.8579 5200.0490 1231.4046 -46.3696 -1793.0150 0.0000 11380.8255 7307.4132 33057.6855 303.8554 25750.2723 33124.2233 299.5672 PRESSURE: 167300 0 0 0 0 0 0 0 0 0 GPRESSURE: 167300 0 0 0 0 0 0 0 0 0 PRESSAVG: 167300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167300 0 0 0 0 0 0 0 0 0 ENERGY: 167300 3751.8566 6054.3995 5204.4311 1250.0112 -44.9837 -1706.5880 0.0000 11381.3410 7147.1631 33037.6309 297.1919 25890.4678 33101.1373 299.6471 PRESSURE: 167400 0 0 0 0 0 0 0 0 0 GPRESSURE: 167400 0 0 0 0 0 0 0 0 0 PRESSAVG: 167400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167400 0 0 0 0 0 0 0 0 0 ENERGY: 167400 3775.1263 6123.2646 5252.4200 1228.8847 -47.0406 -1804.7104 0.0000 11383.3065 7120.0716 33031.3228 296.0654 25911.2511 33095.9054 297.5932 PRESSURE: 167500 0 0 0 0 0 0 0 0 0 GPRESSURE: 167500 0 0 0 0 0 0 0 0 0 PRESSAVG: 167500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167500 0 0 0 0 0 0 0 0 0 ENERGY: 167500 3732.1385 6103.2598 5214.5583 1267.3977 -45.4560 -1734.4306 0.0000 11369.2479 7223.9053 33130.6210 300.3830 25906.7157 33193.4956 301.4879 PRESSURE: 167600 0 0 0 0 0 0 0 0 0 GPRESSURE: 167600 0 0 0 0 0 0 0 0 0 PRESSAVG: 167600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167600 0 0 0 0 0 0 0 0 0 ENERGY: 167600 3782.1348 6192.0591 5211.9049 1233.1358 -44.9964 -1847.9993 0.0000 11368.3911 7306.4024 33201.0325 303.8133 25894.6301 33264.9720 301.5700 PRESSURE: 167700 0 0 0 0 0 0 0 0 0 GPRESSURE: 167700 0 0 0 0 0 0 0 0 0 PRESSAVG: 167700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167700 0 0 0 0 0 0 0 0 0 ENERGY: 167700 3805.0740 6118.4080 5252.4343 1208.0400 -44.8406 -1773.7273 0.0000 11365.6840 7304.9755 33236.0478 303.7540 25931.0723 33300.0108 303.5126 PRESSURE: 167800 0 0 0 0 0 0 0 0 0 GPRESSURE: 167800 0 0 0 0 0 0 0 0 0 PRESSAVG: 167800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167800 0 0 0 0 0 0 0 0 0 ENERGY: 167800 3762.6901 6220.9380 5201.5679 1205.3084 -44.7434 -1770.2192 0.0000 11363.9801 7206.5241 33146.0461 299.6602 25939.5219 33208.3787 301.9719 PRESSURE: 167900 0 0 0 0 0 0 0 0 0 GPRESSURE: 167900 0 0 0 0 0 0 0 0 0 PRESSAVG: 167900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167900 0 0 0 0 0 0 0 0 0 ENERGY: 167900 3806.3332 6163.2778 5204.7505 1239.2248 -47.2580 -1763.3366 0.0000 11367.2359 7188.4482 33158.6757 298.9086 25970.2275 33217.7800 302.0148 PRESSURE: 168000 0 0 0 0 0 0 0 0 0 GPRESSURE: 168000 0 0 0 0 0 0 0 0 0 PRESSAVG: 168000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168000 0 0 0 0 0 0 0 0 0 TIMING: 168000 CPU: 3221.8, 0.0190817/step Wall: 3237.24, 0.0191842/step, 1.77987 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 3749.3193 6127.7907 5221.1718 1191.9830 -48.5181 -1725.0966 0.0000 11361.4071 7257.9002 33135.9573 301.7965 25878.0571 33196.7324 301.4296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 168100 0 0 0 0 0 0 0 0 0 GPRESSURE: 168100 0 0 0 0 0 0 0 0 0 PRESSAVG: 168100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168100 0 0 0 0 0 0 0 0 0 ENERGY: 168100 3738.2020 5987.7277 5284.4852 1261.1205 -46.7816 -1739.2960 0.0000 11362.5942 7272.0591 33120.1112 302.3853 25848.0520 33176.3014 300.7482 PRESSURE: 168200 0 0 0 0 0 0 0 0 0 GPRESSURE: 168200 0 0 0 0 0 0 0 0 0 PRESSAVG: 168200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168200 0 0 0 0 0 0 0 0 0 ENERGY: 168200 3692.0955 6030.6479 5228.0986 1226.7910 -47.7070 -1745.8216 0.0000 11364.8349 7166.9315 32915.8709 298.0139 25748.9393 32980.0378 299.3027 LDB: ============= START OF LOAD BALANCING ============== 3243.12 LDB: ============== END OF LOAD BALANCING =============== 3243.12 LDB: =============== DONE WITH MIGRATION ================ 3243.12 PRESSURE: 168300 0 0 0 0 0 0 0 0 0 GPRESSURE: 168300 0 0 0 0 0 0 0 0 0 PRESSAVG: 168300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168300 0 0 0 0 0 0 0 0 0 ENERGY: 168300 3782.8217 6073.2146 5227.2641 1238.0728 -46.2575 -1778.0877 0.0000 11366.6991 7137.2014 33000.9285 296.7776 25863.7272 33059.6143 296.6845 LDB: ============= START OF LOAD BALANCING ============== 3245.05 LDB: ============== END OF LOAD BALANCING =============== 3245.05 LDB: =============== DONE WITH MIGRATION ================ 3245.05 PRESSURE: 168400 0 0 0 0 0 0 0 0 0 GPRESSURE: 168400 0 0 0 0 0 0 0 0 0 PRESSAVG: 168400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168400 0 0 0 0 0 0 0 0 0 ENERGY: 168400 3774.2560 6042.5525 5204.1093 1245.7910 -46.2844 -1748.8465 0.0000 11372.0990 7140.6263 32984.3033 296.9201 25843.6770 33042.5658 298.6593 PRESSURE: 168500 0 0 0 0 0 0 0 0 0 GPRESSURE: 168500 0 0 0 0 0 0 0 0 0 PRESSAVG: 168500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168500 0 0 0 0 0 0 0 0 0 ENERGY: 168500 3760.7509 6069.1981 5205.7100 1265.2481 -47.4094 -1762.4223 0.0000 11373.8167 7147.2467 33012.1388 297.1954 25864.8921 33078.0491 299.1072 PRESSURE: 168600 0 0 0 0 0 0 0 0 0 GPRESSURE: 168600 0 0 0 0 0 0 0 0 0 PRESSAVG: 168600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168600 0 0 0 0 0 0 0 0 0 ENERGY: 168600 3819.5373 6052.1838 5220.7599 1233.9914 -47.6917 -1781.4756 0.0000 11381.1446 7173.4634 33051.9131 298.2855 25878.4497 33111.7846 299.0269 PRESSURE: 168700 0 0 0 0 0 0 0 0 0 GPRESSURE: 168700 0 0 0 0 0 0 0 0 0 PRESSAVG: 168700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168700 0 0 0 0 0 0 0 0 0 ENERGY: 168700 3766.4568 6152.5086 5207.1875 1268.1566 -48.2083 -1791.3014 0.0000 11383.1802 7255.6221 33193.6021 301.7018 25937.9800 33249.8366 300.9329 PRESSURE: 168800 0 0 0 0 0 0 0 0 0 GPRESSURE: 168800 0 0 0 0 0 0 0 0 0 PRESSAVG: 168800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168800 0 0 0 0 0 0 0 0 0 ENERGY: 168800 3786.8614 6130.3253 5226.7404 1206.7270 -46.5367 -1755.3917 0.0000 11379.2663 7195.1268 33123.1188 299.1863 25927.9920 33180.1594 301.2455 PRESSURE: 168900 0 0 0 0 0 0 0 0 0 GPRESSURE: 168900 0 0 0 0 0 0 0 0 0 PRESSAVG: 168900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168900 0 0 0 0 0 0 0 0 0 ENERGY: 168900 3747.4955 6127.5798 5233.1251 1231.9006 -47.7807 -1807.1411 0.0000 11386.9678 7253.0770 33125.2239 301.5960 25872.1469 33184.0913 301.0237 PRESSURE: 169000 0 0 0 0 0 0 0 0 0 GPRESSURE: 169000 0 0 0 0 0 0 0 0 0 PRESSAVG: 169000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169000 0 0 0 0 0 0 0 0 0 TIMING: 169000 CPU: 3240.91, 0.0191081/step Wall: 3256.41, 0.0191746/step, 1.77365 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 3730.1961 6198.1921 5225.6435 1266.1318 -46.7342 -1837.2232 0.0000 11385.4170 7244.5723 33166.1954 301.2423 25921.6232 33231.3879 301.1331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 169000 WRITING COORDINATES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 169100 0 0 0 0 0 0 0 0 0 GPRESSURE: 169100 0 0 0 0 0 0 0 0 0 PRESSAVG: 169100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169100 0 0 0 0 0 0 0 0 0 ENERGY: 169100 3707.0525 6092.0715 5220.1762 1227.9590 -44.7904 -1724.5533 0.0000 11377.4351 7246.3124 33101.6630 301.3147 25855.3506 33164.4049 301.2986 PRESSURE: 169200 0 0 0 0 0 0 0 0 0 GPRESSURE: 169200 0 0 0 0 0 0 0 0 0 PRESSAVG: 169200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169200 0 0 0 0 0 0 0 0 0 ENERGY: 169200 3670.8702 6094.9139 5198.3072 1246.0775 -42.4972 -1735.6315 0.0000 11376.4274 7312.4340 33120.9016 304.0641 25808.4676 33179.3683 300.2110 PRESSURE: 169300 0 0 0 0 0 0 0 0 0 GPRESSURE: 169300 0 0 0 0 0 0 0 0 0 PRESSAVG: 169300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169300 0 0 0 0 0 0 0 0 0 ENERGY: 169300 3824.4995 6134.6856 5233.8275 1239.0457 -43.7405 -1797.9831 0.0000 11370.6417 7150.5836 33111.5599 297.3341 25960.9763 33177.8945 300.7929 PRESSURE: 169400 0 0 0 0 0 0 0 0 0 GPRESSURE: 169400 0 0 0 0 0 0 0 0 0 PRESSAVG: 169400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169400 0 0 0 0 0 0 0 0 0 ENERGY: 169400 3745.4237 6031.4704 5189.8460 1281.8566 -43.1036 -1719.0582 0.0000 11371.8231 7218.4813 33076.7392 300.1574 25858.2579 33138.0946 299.2617 PRESSURE: 169500 0 0 0 0 0 0 0 0 0 GPRESSURE: 169500 0 0 0 0 0 0 0 0 0 PRESSAVG: 169500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169500 0 0 0 0 0 0 0 0 0 ENERGY: 169500 3715.9165 6096.5041 5158.0603 1257.2515 -44.0092 -1745.2233 0.0000 11374.7073 7284.9481 33098.1552 302.9212 25813.2071 33164.1725 300.4487 PRESSURE: 169600 0 0 0 0 0 0 0 0 0 GPRESSURE: 169600 0 0 0 0 0 0 0 0 0 PRESSAVG: 169600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169600 0 0 0 0 0 0 0 0 0 ENERGY: 169600 3798.7465 6050.4753 5208.2942 1280.3238 -42.2852 -1793.8325 0.0000 11377.7319 7192.5430 33071.9970 299.0789 25879.4539 33130.8367 300.4896 PRESSURE: 169700 0 0 0 0 0 0 0 0 0 GPRESSURE: 169700 0 0 0 0 0 0 0 0 0 PRESSAVG: 169700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169700 0 0 0 0 0 0 0 0 0 ENERGY: 169700 3680.1877 6103.5525 5204.3157 1306.1436 -41.6600 -1741.1949 0.0000 11372.6591 7207.6030 33091.6067 299.7051 25884.0038 33154.0764 300.3098 PRESSURE: 169800 0 0 0 0 0 0 0 0 0 GPRESSURE: 169800 0 0 0 0 0 0 0 0 0 PRESSAVG: 169800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169800 0 0 0 0 0 0 0 0 0 ENERGY: 169800 3748.0377 6095.6086 5173.9139 1210.3181 -43.5436 -1763.2320 0.0000 11365.6503 7217.9730 33004.7259 300.1363 25786.7529 33068.0372 300.4912 PRESSURE: 169900 0 0 0 0 0 0 0 0 0 GPRESSURE: 169900 0 0 0 0 0 0 0 0 0 PRESSAVG: 169900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169900 0 0 0 0 0 0 0 0 0 ENERGY: 169900 3752.5567 6139.0510 5168.8885 1167.5575 -42.7287 -1718.7831 0.0000 11369.7264 7162.7255 32998.9938 297.8390 25836.2683 33058.2910 298.6191 PRESSURE: 170000 0 0 0 0 0 0 0 0 0 GPRESSURE: 170000 0 0 0 0 0 0 0 0 0 PRESSAVG: 170000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170000 0 0 0 0 0 0 0 0 0 TIMING: 170000 CPU: 3260.03, 0.0191139/step Wall: 3275.67, 0.0192616/step, 1.77635 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 3696.3082 6124.1962 5186.7283 1244.4882 -43.0793 -1774.1810 0.0000 11372.4824 7240.5185 33047.4615 301.0738 25806.9430 33113.4567 299.0599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 170100 0 0 0 0 0 0 0 0 0 GPRESSURE: 170100 0 0 0 0 0 0 0 0 0 PRESSAVG: 170100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170100 0 0 0 0 0 0 0 0 0 ENERGY: 170100 3725.7878 6100.1957 5187.7707 1202.5385 -41.7955 -1792.0755 0.0000 11364.5613 7154.1045 32901.0875 297.4805 25746.9830 32962.8662 298.3427 PRESSURE: 170200 0 0 0 0 0 0 0 0 0 GPRESSURE: 170200 0 0 0 0 0 0 0 0 0 PRESSAVG: 170200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170200 0 0 0 0 0 0 0 0 0 ENERGY: 170200 3707.5888 6074.3972 5262.2497 1246.3400 -43.2250 -1706.7529 0.0000 11364.4986 7128.2833 33033.3797 296.4068 25905.0964 33089.9262 298.3206 PRESSURE: 170300 0 0 0 0 0 0 0 0 0 GPRESSURE: 170300 0 0 0 0 0 0 0 0 0 PRESSAVG: 170300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170300 0 0 0 0 0 0 0 0 0 ENERGY: 170300 3761.4979 6094.8728 5205.3250 1267.4525 -44.2707 -1725.5273 0.0000 11363.8249 7175.0801 33098.2552 298.3527 25923.1751 33155.2442 300.6840 PRESSURE: 170400 0 0 0 0 0 0 0 0 0 GPRESSURE: 170400 0 0 0 0 0 0 0 0 0 PRESSAVG: 170400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170400 0 0 0 0 0 0 0 0 0 ENERGY: 170400 3759.0153 6078.5049 5247.8775 1234.1907 -43.5660 -1715.4741 0.0000 11369.4139 7185.1035 33115.0657 298.7695 25929.9622 33174.7798 301.1126 PRESSURE: 170500 0 0 0 0 0 0 0 0 0 GPRESSURE: 170500 0 0 0 0 0 0 0 0 0 PRESSAVG: 170500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170500 0 0 0 0 0 0 0 0 0 ENERGY: 170500 3772.4245 6168.6176 5174.8323 1204.7653 -45.3224 -1788.7843 0.0000 11377.5884 7194.9069 33059.0282 299.1771 25864.1214 33121.6796 299.1316 PRESSURE: 170600 0 0 0 0 0 0 0 0 0 GPRESSURE: 170600 0 0 0 0 0 0 0 0 0 PRESSAVG: 170600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170600 0 0 0 0 0 0 0 0 0 ENERGY: 170600 3795.9112 6110.7476 5167.3765 1212.1728 -42.6193 -1718.9534 0.0000 11369.4807 7148.2133 33042.3294 297.2355 25894.1161 33103.4482 300.0498 PRESSURE: 170700 0 0 0 0 0 0 0 0 0 GPRESSURE: 170700 0 0 0 0 0 0 0 0 0 PRESSAVG: 170700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170700 0 0 0 0 0 0 0 0 0 ENERGY: 170700 3722.9806 6145.3043 5186.7601 1262.5954 -41.9558 -1731.7290 0.0000 11363.4830 7131.1117 33038.5504 296.5244 25907.4387 33098.9376 299.5235 PRESSURE: 170800 0 0 0 0 0 0 0 0 0 GPRESSURE: 170800 0 0 0 0 0 0 0 0 0 PRESSAVG: 170800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170800 0 0 0 0 0 0 0 0 0 ENERGY: 170800 3725.0244 6162.3421 5209.4658 1218.6632 -44.8738 -1711.0102 0.0000 11370.8304 7097.5768 33028.0186 295.1300 25930.4418 33085.9551 300.1403 PRESSURE: 170900 0 0 0 0 0 0 0 0 0 GPRESSURE: 170900 0 0 0 0 0 0 0 0 0 PRESSAVG: 170900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170900 0 0 0 0 0 0 0 0 0 ENERGY: 170900 3754.7876 6019.6945 5194.5344 1240.4536 -43.9235 -1699.7949 0.0000 11365.7525 7255.5854 33087.0897 301.7003 25831.5042 33148.8087 298.6325 PRESSURE: 171000 0 0 0 0 0 0 0 0 0 GPRESSURE: 171000 0 0 0 0 0 0 0 0 0 PRESSAVG: 171000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171000 0 0 0 0 0 0 0 0 0 TIMING: 171000 CPU: 3279.11, 0.0190803/step Wall: 3294.85, 0.0191757/step, 1.7631 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 3706.6062 6015.6746 5197.2511 1273.1437 -43.6703 -1661.7510 0.0000 11368.8058 7195.2766 33051.3367 299.1925 25856.0601 33109.9784 300.0495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 171000 WRITING COORDINATES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171100 0 0 0 0 0 0 0 0 0 GPRESSURE: 171100 0 0 0 0 0 0 0 0 0 PRESSAVG: 171100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171100 0 0 0 0 0 0 0 0 0 ENERGY: 171100 3751.0945 6166.3762 5192.5228 1242.6741 -45.1035 -1770.5814 0.0000 11363.6194 7079.5336 32980.1356 294.3797 25900.6021 33040.4959 299.0712 PRESSURE: 171200 0 0 0 0 0 0 0 0 0 GPRESSURE: 171200 0 0 0 0 0 0 0 0 0 PRESSAVG: 171200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171200 0 0 0 0 0 0 0 0 0 ENERGY: 171200 3666.1855 6039.3701 5177.7211 1258.3459 -44.3712 -1727.2150 0.0000 11368.9581 7217.0527 32956.0472 300.0980 25738.9945 33018.2853 297.1041 PRESSURE: 171300 0 0 0 0 0 0 0 0 0 GPRESSURE: 171300 0 0 0 0 0 0 0 0 0 PRESSAVG: 171300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171300 0 0 0 0 0 0 0 0 0 ENERGY: 171300 3703.6827 6075.7579 5210.9868 1215.9082 -43.2387 -1711.2412 0.0000 11362.2633 7151.9926 32966.1116 297.3927 25814.1190 33029.9298 298.4932 PRESSURE: 171400 0 0 0 0 0 0 0 0 0 GPRESSURE: 171400 0 0 0 0 0 0 0 0 0 PRESSAVG: 171400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171400 0 0 0 0 0 0 0 0 0 ENERGY: 171400 3780.4682 6109.4459 5203.5364 1194.9713 -43.5787 -1732.9436 0.0000 11356.0133 7147.7897 33015.7025 297.2179 25867.9128 33082.1532 298.7000 PRESSURE: 171500 0 0 0 0 0 0 0 0 0 GPRESSURE: 171500 0 0 0 0 0 0 0 0 0 PRESSAVG: 171500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171500 0 0 0 0 0 0 0 0 0 ENERGY: 171500 3761.9519 6171.7361 5174.6890 1244.3738 -44.9526 -1718.0330 0.0000 11359.1656 7151.0813 33100.0120 297.3548 25948.9307 33156.8360 299.3058 PRESSURE: 171600 0 0 0 0 0 0 0 0 0 GPRESSURE: 171600 0 0 0 0 0 0 0 0 0 PRESSAVG: 171600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171600 0 0 0 0 0 0 0 0 0 ENERGY: 171600 3732.6446 6063.4752 5188.4246 1235.2832 -43.2483 -1682.3323 0.0000 11357.4329 7163.1534 33014.8332 297.8568 25851.6798 33079.1475 300.7500 PRESSURE: 171700 0 0 0 0 0 0 0 0 0 GPRESSURE: 171700 0 0 0 0 0 0 0 0 0 PRESSAVG: 171700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171700 0 0 0 0 0 0 0 0 0 ENERGY: 171700 3790.6224 6115.9725 5115.4668 1227.5723 -45.1891 -1735.3941 0.0000 11359.9959 7267.8045 33096.8513 302.2084 25829.0468 33158.3569 299.2101 PRESSURE: 171800 0 0 0 0 0 0 0 0 0 GPRESSURE: 171800 0 0 0 0 0 0 0 0 0 PRESSAVG: 171800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171800 0 0 0 0 0 0 0 0 0 ENERGY: 171800 3762.5076 6174.9145 5221.5320 1194.0955 -46.8654 -1689.1729 0.0000 11360.1466 7083.0031 33060.1610 294.5240 25977.1579 33118.0789 300.9262 PRESSURE: 171900 0 0 0 0 0 0 0 0 0 GPRESSURE: 171900 0 0 0 0 0 0 0 0 0 PRESSAVG: 171900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171900 0 0 0 0 0 0 0 0 0 ENERGY: 171900 3703.7024 6083.2499 5201.8730 1244.8897 -46.1621 -1731.0497 0.0000 11369.2717 7276.8471 33102.6220 302.5844 25825.7750 33164.0486 299.7869 PRESSURE: 172000 0 0 0 0 0 0 0 0 0 GPRESSURE: 172000 0 0 0 0 0 0 0 0 0 PRESSAVG: 172000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172000 0 0 0 0 0 0 0 0 0 TIMING: 172000 CPU: 3298.18, 0.0190749/step Wall: 3313.99, 0.0191408/step, 1.75457 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 3728.7316 6199.7556 5221.3349 1229.7845 -44.7475 -1753.1266 0.0000 11366.4499 7099.4060 33047.5884 295.2060 25948.1824 33114.3264 300.7935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 172000 WRITING COORDINATES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 172100 0 0 0 0 0 0 0 0 0 GPRESSURE: 172100 0 0 0 0 0 0 0 0 0 PRESSAVG: 172100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172100 0 0 0 0 0 0 0 0 0 ENERGY: 172100 3793.4968 6110.3536 5197.3077 1263.5647 -45.0282 -1758.7765 0.0000 11369.1162 7153.7757 33083.8099 297.4668 25930.0343 33146.0925 299.0957 PRESSURE: 172200 0 0 0 0 0 0 0 0 0 GPRESSURE: 172200 0 0 0 0 0 0 0 0 0 PRESSAVG: 172200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172200 0 0 0 0 0 0 0 0 0 ENERGY: 172200 3736.6990 5975.8549 5188.9471 1271.0275 -44.4950 -1727.1891 0.0000 11371.5607 7200.3478 32972.7528 299.4034 25772.4050 33039.8490 298.5588 LDB: ============= START OF LOAD BALANCING ============== 3319.86 LDB: ============== END OF LOAD BALANCING =============== 3319.86 LDB: =============== DONE WITH MIGRATION ================ 3319.87 PRESSURE: 172300 0 0 0 0 0 0 0 0 0 GPRESSURE: 172300 0 0 0 0 0 0 0 0 0 PRESSAVG: 172300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172300 0 0 0 0 0 0 0 0 0 ENERGY: 172300 3736.0787 6039.6979 5205.9469 1227.1731 -45.1094 -1733.2314 0.0000 11368.4384 7156.4094 32955.4036 297.5764 25798.9942 33014.4398 297.2809 LDB: ============= START OF LOAD BALANCING ============== 3321.79 LDB: ============== END OF LOAD BALANCING =============== 3321.79 LDB: =============== DONE WITH MIGRATION ================ 3321.79 PRESSURE: 172400 0 0 0 0 0 0 0 0 0 GPRESSURE: 172400 0 0 0 0 0 0 0 0 0 PRESSAVG: 172400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172400 0 0 0 0 0 0 0 0 0 ENERGY: 172400 3755.2127 6064.8209 5206.2982 1239.2574 -44.8284 -1783.0513 0.0000 11374.8072 7088.8321 32901.3489 294.7664 25812.5168 32958.5900 296.7668 PRESSURE: 172500 0 0 0 0 0 0 0 0 0 GPRESSURE: 172500 0 0 0 0 0 0 0 0 0 PRESSAVG: 172500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172500 0 0 0 0 0 0 0 0 0 ENERGY: 172500 3745.8538 6000.3692 5190.8483 1259.3496 -43.6598 -1762.4447 0.0000 11369.3843 7087.7632 32847.4640 294.7219 25759.7007 32910.5001 296.3202 PRESSURE: 172600 0 0 0 0 0 0 0 0 0 GPRESSURE: 172600 0 0 0 0 0 0 0 0 0 PRESSAVG: 172600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172600 0 0 0 0 0 0 0 0 0 ENERGY: 172600 3785.8823 6019.4770 5219.0784 1260.2657 -43.6240 -1800.9274 0.0000 11355.9706 7081.7613 32877.8838 294.4724 25796.1225 32937.8966 295.3067 PRESSURE: 172700 0 0 0 0 0 0 0 0 0 GPRESSURE: 172700 0 0 0 0 0 0 0 0 0 PRESSAVG: 172700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172700 0 0 0 0 0 0 0 0 0 ENERGY: 172700 3743.6617 6043.4479 5221.3543 1238.5984 -43.5101 -1789.4193 0.0000 11362.9581 7150.2908 32927.3819 297.3219 25777.0911 32988.7065 296.8332 PRESSURE: 172800 0 0 0 0 0 0 0 0 0 GPRESSURE: 172800 0 0 0 0 0 0 0 0 0 PRESSAVG: 172800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172800 0 0 0 0 0 0 0 0 0 ENERGY: 172800 3673.0378 6053.2774 5237.4669 1229.4922 -45.4757 -1746.8797 0.0000 11369.8377 7185.4718 32956.2284 298.7848 25770.7566 33019.7913 296.7602 PRESSURE: 172900 0 0 0 0 0 0 0 0 0 GPRESSURE: 172900 0 0 0 0 0 0 0 0 0 PRESSAVG: 172900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172900 0 0 0 0 0 0 0 0 0 ENERGY: 172900 3734.5053 6050.7427 5205.0573 1223.6237 -45.2183 -1801.4255 0.0000 11375.9861 7245.8193 32989.0905 301.2942 25743.2712 33044.6823 297.4791 PRESSURE: 173000 0 0 0 0 0 0 0 0 0 GPRESSURE: 173000 0 0 0 0 0 0 0 0 0 PRESSAVG: 173000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173000 0 0 0 0 0 0 0 0 0 TIMING: 173000 CPU: 3317.23, 0.019052/step Wall: 3333.12, 0.0191261/step, 1.74791 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 3787.2045 6090.1362 5248.8053 1161.6628 -44.5156 -1795.0777 0.0000 11373.4568 7168.4123 32990.0846 298.0755 25821.6723 33050.5034 298.2109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 173000 WRITING COORDINATES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 173100 0 0 0 0 0 0 0 0 0 GPRESSURE: 173100 0 0 0 0 0 0 0 0 0 PRESSAVG: 173100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173100 0 0 0 0 0 0 0 0 0 ENERGY: 173100 3813.4435 6124.6553 5189.5017 1202.9435 -44.3596 -1847.1249 0.0000 11367.0557 7112.1022 32918.2173 295.7340 25806.1151 32979.7714 298.0077 PRESSURE: 173200 0 0 0 0 0 0 0 0 0 GPRESSURE: 173200 0 0 0 0 0 0 0 0 0 PRESSAVG: 173200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173200 0 0 0 0 0 0 0 0 0 ENERGY: 173200 3737.9013 6079.7442 5187.9422 1239.2285 -44.5368 -1777.6386 0.0000 11361.9208 7135.3386 32919.9003 296.7002 25784.5617 32979.1014 297.0165 PRESSURE: 173300 0 0 0 0 0 0 0 0 0 GPRESSURE: 173300 0 0 0 0 0 0 0 0 0 PRESSAVG: 173300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173300 0 0 0 0 0 0 0 0 0 ENERGY: 173300 3719.6826 6025.7219 5221.2499 1248.4160 -46.8847 -1721.7918 0.0000 11365.1532 7215.9216 33027.4687 300.0510 25811.5471 33090.2568 297.9940 PRESSURE: 173400 0 0 0 0 0 0 0 0 0 GPRESSURE: 173400 0 0 0 0 0 0 0 0 0 PRESSAVG: 173400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173400 0 0 0 0 0 0 0 0 0 ENERGY: 173400 3730.8968 6033.4375 5270.4584 1230.9388 -46.6782 -1759.7054 0.0000 11362.6120 7210.8380 33032.7980 299.8396 25821.9600 33100.9015 299.9923 PRESSURE: 173500 0 0 0 0 0 0 0 0 0 GPRESSURE: 173500 0 0 0 0 0 0 0 0 0 PRESSAVG: 173500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173500 0 0 0 0 0 0 0 0 0 ENERGY: 173500 3694.5503 6189.6748 5179.5588 1190.5771 -47.1492 -1736.4032 0.0000 11363.8242 7246.7847 33081.4175 301.3343 25834.6328 33143.3498 300.6076 PRESSURE: 173600 0 0 0 0 0 0 0 0 0 GPRESSURE: 173600 0 0 0 0 0 0 0 0 0 PRESSAVG: 173600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173600 0 0 0 0 0 0 0 0 0 ENERGY: 173600 3770.0570 6098.6158 5204.0055 1250.2296 -47.0217 -1761.6011 0.0000 11361.0700 7273.9886 33149.3436 302.4655 25875.3550 33212.7445 300.5225 PRESSURE: 173700 0 0 0 0 0 0 0 0 0 GPRESSURE: 173700 0 0 0 0 0 0 0 0 0 PRESSAVG: 173700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173700 0 0 0 0 0 0 0 0 0 ENERGY: 173700 3755.7074 6115.1418 5231.3456 1236.7217 -47.0891 -1780.7267 0.0000 11355.1080 7265.4132 33131.6218 302.1089 25866.2087 33194.9392 301.6077 PRESSURE: 173800 0 0 0 0 0 0 0 0 0 GPRESSURE: 173800 0 0 0 0 0 0 0 0 0 PRESSAVG: 173800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173800 0 0 0 0 0 0 0 0 0 ENERGY: 173800 3825.4279 6126.9462 5226.9054 1214.4888 -45.7332 -1775.2843 0.0000 11348.3028 7264.0940 33185.1476 302.0541 25921.0536 33246.6069 301.8098 PRESSURE: 173900 0 0 0 0 0 0 0 0 0 GPRESSURE: 173900 0 0 0 0 0 0 0 0 0 PRESSAVG: 173900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173900 0 0 0 0 0 0 0 0 0 ENERGY: 173900 3839.8264 6117.2672 5187.3023 1211.9134 -42.2050 -1796.2520 0.0000 11348.5789 7315.1173 33181.5486 304.1757 25866.4312 33241.2591 302.3801 PRESSURE: 174000 0 0 0 0 0 0 0 0 0 GPRESSURE: 174000 0 0 0 0 0 0 0 0 0 PRESSAVG: 174000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174000 0 0 0 0 0 0 0 0 0 TIMING: 174000 CPU: 3336.32, 0.0190893/step Wall: 3352.29, 0.0191723/step, 1.74681 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 3766.0803 6220.9564 5198.2776 1202.1364 -43.9834 -1777.2335 0.0000 11342.1850 7268.7480 33177.1669 302.2476 25908.4190 33232.8444 303.2361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 174100 0 0 0 0 0 0 0 0 0 GPRESSURE: 174100 0 0 0 0 0 0 0 0 0 PRESSAVG: 174100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174100 0 0 0 0 0 0 0 0 0 ENERGY: 174100 3716.8737 6067.8710 5206.7421 1260.1082 -45.3607 -1725.2467 0.0000 11344.8451 7251.6017 33077.4344 301.5346 25825.8327 33132.9517 302.2691 PRESSURE: 174200 0 0 0 0 0 0 0 0 0 GPRESSURE: 174200 0 0 0 0 0 0 0 0 0 PRESSAVG: 174200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174200 0 0 0 0 0 0 0 0 0 ENERGY: 174200 3689.8846 6108.7138 5212.2968 1258.7839 -44.2556 -1756.6015 0.0000 11352.4992 7268.8583 33090.1795 302.2522 25821.3212 33155.5406 301.3934 PRESSURE: 174300 0 0 0 0 0 0 0 0 0 GPRESSURE: 174300 0 0 0 0 0 0 0 0 0 PRESSAVG: 174300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174300 0 0 0 0 0 0 0 0 0 ENERGY: 174300 3795.5917 6123.1765 5212.2185 1206.7624 -44.2714 -1770.0274 0.0000 11362.5903 7253.9289 33139.9695 301.6314 25886.0405 33203.1414 301.1150 PRESSURE: 174400 0 0 0 0 0 0 0 0 0 GPRESSURE: 174400 0 0 0 0 0 0 0 0 0 PRESSAVG: 174400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174400 0 0 0 0 0 0 0 0 0 ENERGY: 174400 3793.0795 6100.9601 5228.3560 1213.7503 -46.5028 -1771.6806 0.0000 11375.5544 7245.7757 33139.2927 301.2924 25893.5170 33198.6717 301.9029 PRESSURE: 174500 0 0 0 0 0 0 0 0 0 GPRESSURE: 174500 0 0 0 0 0 0 0 0 0 PRESSAVG: 174500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174500 0 0 0 0 0 0 0 0 0 ENERGY: 174500 3774.0997 6072.2429 5220.6894 1244.5238 -46.1161 -1740.7922 0.0000 11383.8701 7236.6465 33145.1642 300.9128 25908.5176 33206.6724 300.9970 PRESSURE: 174600 0 0 0 0 0 0 0 0 0 GPRESSURE: 174600 0 0 0 0 0 0 0 0 0 PRESSAVG: 174600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174600 0 0 0 0 0 0 0 0 0 ENERGY: 174600 3735.7219 6190.1899 5200.2333 1215.4027 -43.4302 -1805.8030 0.0000 11380.2258 7245.8987 33118.4391 301.2975 25872.5404 33177.7917 301.1008 PRESSURE: 174700 0 0 0 0 0 0 0 0 0 GPRESSURE: 174700 0 0 0 0 0 0 0 0 0 PRESSAVG: 174700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174700 0 0 0 0 0 0 0 0 0 ENERGY: 174700 3735.5044 6117.5256 5218.6123 1226.0272 -44.8667 -1801.5221 0.0000 11384.4205 7294.3225 33130.0238 303.3110 25835.7014 33193.5068 301.5058 PRESSURE: 174800 0 0 0 0 0 0 0 0 0 GPRESSURE: 174800 0 0 0 0 0 0 0 0 0 PRESSAVG: 174800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174800 0 0 0 0 0 0 0 0 0 ENERGY: 174800 3801.9497 6070.6398 5140.2894 1199.3379 -44.3655 -1809.4496 0.0000 11379.0969 7456.9766 33194.4751 310.0745 25737.4985 33266.7689 303.6019 PRESSURE: 174900 0 0 0 0 0 0 0 0 0 GPRESSURE: 174900 0 0 0 0 0 0 0 0 0 PRESSAVG: 174900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174900 0 0 0 0 0 0 0 0 0 ENERGY: 174900 3760.6803 6124.8028 5198.8511 1207.3736 -44.2404 -1761.2490 0.0000 11378.4196 7391.8588 33256.4968 307.3668 25864.6380 33321.4000 303.8544 PRESSURE: 175000 0 0 0 0 0 0 0 0 0 GPRESSURE: 175000 0 0 0 0 0 0 0 0 0 PRESSAVG: 175000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175000 0 0 0 0 0 0 0 0 0 TIMING: 175000 CPU: 3355.41, 0.0190857/step Wall: 3371.46, 0.0191745/step, 1.74169 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 3812.0230 6082.4047 5206.4238 1236.0532 -41.5093 -1758.9423 0.0000 11377.2747 7270.0111 33183.7389 302.3001 25913.7278 33245.0262 303.2399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 175100 0 0 0 0 0 0 0 0 0 GPRESSURE: 175100 0 0 0 0 0 0 0 0 0 PRESSAVG: 175100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175100 0 0 0 0 0 0 0 0 0 ENERGY: 175100 3765.8383 6246.2033 5255.3611 1171.3845 -42.4104 -1825.9391 0.0000 11373.2966 7223.2294 33166.9637 300.3548 25943.7343 33230.9035 303.2954 PRESSURE: 175200 0 0 0 0 0 0 0 0 0 GPRESSURE: 175200 0 0 0 0 0 0 0 0 0 PRESSAVG: 175200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175200 0 0 0 0 0 0 0 0 0 ENERGY: 175200 3813.4334 6231.5776 5250.4414 1200.1323 -41.4618 -1847.3518 0.0000 11382.2245 7252.6259 33241.6215 301.5772 25988.9956 33307.3622 301.9219 PRESSURE: 175300 0 0 0 0 0 0 0 0 0 GPRESSURE: 175300 0 0 0 0 0 0 0 0 0 PRESSAVG: 175300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175300 0 0 0 0 0 0 0 0 0 ENERGY: 175300 3791.5349 6147.4224 5202.8622 1245.9154 -44.0992 -1749.6714 0.0000 11388.2836 7278.2112 33260.4589 302.6411 25982.2478 33321.1243 303.6270 PRESSURE: 175400 0 0 0 0 0 0 0 0 0 GPRESSURE: 175400 0 0 0 0 0 0 0 0 0 PRESSAVG: 175400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175400 0 0 0 0 0 0 0 0 0 ENERGY: 175400 3753.7683 6077.7196 5200.3678 1213.7192 -43.3071 -1774.8905 0.0000 11395.9081 7391.7371 33215.0225 307.3617 25823.2854 33279.9049 303.4555 PRESSURE: 175500 0 0 0 0 0 0 0 0 0 GPRESSURE: 175500 0 0 0 0 0 0 0 0 0 PRESSAVG: 175500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175500 0 0 0 0 0 0 0 0 0 ENERGY: 175500 3784.8307 6187.1465 5186.1773 1219.2017 -42.9355 -1808.0729 0.0000 11390.5342 7233.5007 33150.3826 300.7819 25916.8819 33215.4308 302.4396 PRESSURE: 175600 0 0 0 0 0 0 0 0 0 GPRESSURE: 175600 0 0 0 0 0 0 0 0 0 PRESSAVG: 175600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175600 0 0 0 0 0 0 0 0 0 ENERGY: 175600 3752.2902 6127.4220 5151.7131 1195.5472 -42.9328 -1734.4090 0.0000 11385.2634 7282.7056 33117.5997 302.8280 25834.8941 33181.2847 300.4763 PRESSURE: 175700 0 0 0 0 0 0 0 0 0 GPRESSURE: 175700 0 0 0 0 0 0 0 0 0 PRESSAVG: 175700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175700 0 0 0 0 0 0 0 0 0 ENERGY: 175700 3750.1075 6119.1589 5201.5514 1211.1920 -42.3086 -1756.4954 0.0000 11380.1141 7251.2347 33114.5545 301.5194 25863.3199 33175.2039 300.8556 PRESSURE: 175800 0 0 0 0 0 0 0 0 0 GPRESSURE: 175800 0 0 0 0 0 0 0 0 0 PRESSAVG: 175800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175800 0 0 0 0 0 0 0 0 0 ENERGY: 175800 3736.0089 6134.2348 5218.9599 1235.3980 -43.2473 -1788.4977 0.0000 11384.8662 7156.8033 33034.5262 297.5927 25877.7229 33094.0359 300.6276 PRESSURE: 175900 0 0 0 0 0 0 0 0 0 GPRESSURE: 175900 0 0 0 0 0 0 0 0 0 PRESSAVG: 175900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175900 0 0 0 0 0 0 0 0 0 ENERGY: 175900 3767.9636 6010.4364 5200.4941 1233.6674 -43.2739 -1751.2388 0.0000 11387.2044 7141.8811 32947.1344 296.9722 25805.2533 33009.6590 299.0221 PRESSURE: 176000 0 0 0 0 0 0 0 0 0 GPRESSURE: 176000 0 0 0 0 0 0 0 0 0 PRESSAVG: 176000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176000 0 0 0 0 0 0 0 0 0 TIMING: 176000 CPU: 3374.48, 0.0190741/step Wall: 3390.6, 0.0191399/step, 1.73323 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 3777.6866 6118.8218 5189.0314 1222.4098 -43.0474 -1819.3063 0.0000 11394.9768 7208.4631 33049.0356 299.7408 25840.5725 33107.7470 298.3266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 176000 WRITING COORDINATES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176100 0 0 0 0 0 0 0 0 0 GPRESSURE: 176100 0 0 0 0 0 0 0 0 0 PRESSAVG: 176100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176100 0 0 0 0 0 0 0 0 0 ENERGY: 176100 3826.3455 6040.7914 5208.3195 1238.6126 -44.4576 -1765.8358 0.0000 11390.4606 7201.0315 33095.2676 299.4318 25894.2361 33156.8485 299.5649 PRESSURE: 176200 0 0 0 0 0 0 0 0 0 GPRESSURE: 176200 0 0 0 0 0 0 0 0 0 PRESSAVG: 176200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176200 0 0 0 0 0 0 0 0 0 ENERGY: 176200 3794.5597 6113.7261 5231.9374 1231.8438 -45.1781 -1807.4166 0.0000 11385.0908 7209.6979 33114.2609 299.7922 25904.5630 33186.8618 301.3018 LDB: ============= START OF LOAD BALANCING ============== 3396.5 LDB: ============== END OF LOAD BALANCING =============== 3396.5 LDB: =============== DONE WITH MIGRATION ================ 3396.5 PRESSURE: 176300 0 0 0 0 0 0 0 0 0 GPRESSURE: 176300 0 0 0 0 0 0 0 0 0 PRESSAVG: 176300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176300 0 0 0 0 0 0 0 0 0 ENERGY: 176300 3827.3618 6084.3913 5194.2477 1207.7401 -46.8230 -1746.6463 0.0000 11379.5511 7172.7903 33072.6130 298.2575 25899.8227 33135.5098 300.4035 LDB: ============= START OF LOAD BALANCING ============== 3398.43 LDB: ============== END OF LOAD BALANCING =============== 3398.43 LDB: =============== DONE WITH MIGRATION ================ 3398.43 PRESSURE: 176400 0 0 0 0 0 0 0 0 0 GPRESSURE: 176400 0 0 0 0 0 0 0 0 0 PRESSAVG: 176400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176400 0 0 0 0 0 0 0 0 0 ENERGY: 176400 3730.3771 6136.8256 5209.8136 1308.0945 -45.6198 -1759.6539 0.0000 11385.0315 7136.7414 33101.6100 296.7585 25964.8686 33163.6651 300.9194 PRESSURE: 176500 0 0 0 0 0 0 0 0 0 GPRESSURE: 176500 0 0 0 0 0 0 0 0 0 PRESSAVG: 176500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176500 0 0 0 0 0 0 0 0 0 ENERGY: 176500 3765.7095 6115.0465 5206.1079 1226.5590 -44.2614 -1737.9784 0.0000 11387.7106 7284.8881 33203.7818 302.9187 25918.8937 33261.7503 301.7264 PRESSURE: 176600 0 0 0 0 0 0 0 0 0 GPRESSURE: 176600 0 0 0 0 0 0 0 0 0 PRESSAVG: 176600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176600 0 0 0 0 0 0 0 0 0 ENERGY: 176600 3839.8384 6084.7558 5213.8586 1255.3164 -43.0791 -1734.7107 0.0000 11385.8206 7225.7688 33227.5687 300.4604 26001.8000 33292.9415 302.8834 PRESSURE: 176700 0 0 0 0 0 0 0 0 0 GPRESSURE: 176700 0 0 0 0 0 0 0 0 0 PRESSAVG: 176700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176700 0 0 0 0 0 0 0 0 0 ENERGY: 176700 3772.4400 6153.2926 5190.0744 1218.3740 -43.9792 -1763.8835 0.0000 11386.8288 7205.8825 33119.0296 299.6335 25913.1471 33179.1234 301.2508 PRESSURE: 176800 0 0 0 0 0 0 0 0 0 GPRESSURE: 176800 0 0 0 0 0 0 0 0 0 PRESSAVG: 176800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176800 0 0 0 0 0 0 0 0 0 ENERGY: 176800 3750.0519 6200.2976 5240.9604 1225.0409 -44.1271 -1784.4367 0.0000 11385.3375 7245.9686 33219.0931 301.3004 25973.1245 33276.1836 302.2533 PRESSURE: 176900 0 0 0 0 0 0 0 0 0 GPRESSURE: 176900 0 0 0 0 0 0 0 0 0 PRESSAVG: 176900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176900 0 0 0 0 0 0 0 0 0 ENERGY: 176900 3699.2441 6144.8541 5187.3157 1251.3179 -43.6855 -1769.6766 0.0000 11375.1105 7239.5564 33084.0366 301.0338 25844.4803 33144.9077 302.3924 PRESSURE: 177000 0 0 0 0 0 0 0 0 0 GPRESSURE: 177000 0 0 0 0 0 0 0 0 0 PRESSAVG: 177000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177000 0 0 0 0 0 0 0 0 0 TIMING: 177000 CPU: 3393.64, 0.0191598/step Wall: 3409.84, 0.019234/step, 1.7364 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 3702.7757 6104.6403 5192.3109 1234.5771 -43.8787 -1713.5900 0.0000 11376.0097 7273.7177 33126.5627 302.4542 25852.8451 33187.7339 299.6410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 177000 WRITING COORDINATES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 177100 0 0 0 0 0 0 0 0 0 GPRESSURE: 177100 0 0 0 0 0 0 0 0 0 PRESSAVG: 177100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177100 0 0 0 0 0 0 0 0 0 ENERGY: 177100 3769.6871 6076.1041 5180.2123 1258.7425 -45.3590 -1764.2714 0.0000 11383.3759 7180.0662 33038.5577 298.5600 25858.4915 33101.4083 300.7827 PRESSURE: 177200 0 0 0 0 0 0 0 0 0 GPRESSURE: 177200 0 0 0 0 0 0 0 0 0 PRESSAVG: 177200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177200 0 0 0 0 0 0 0 0 0 ENERGY: 177200 3734.8845 6113.0788 5191.8448 1237.1894 -43.8289 -1779.2867 0.0000 11388.5300 7219.3901 33061.8020 300.1952 25842.4120 33126.6051 299.5442 PRESSURE: 177300 0 0 0 0 0 0 0 0 0 GPRESSURE: 177300 0 0 0 0 0 0 0 0 0 PRESSAVG: 177300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177300 0 0 0 0 0 0 0 0 0 ENERGY: 177300 3754.5397 6078.2334 5199.7448 1232.2458 -44.6192 -1763.2581 0.0000 11393.2404 7188.1994 33038.3262 298.8982 25850.1268 33096.0906 299.8390 PRESSURE: 177400 0 0 0 0 0 0 0 0 0 GPRESSURE: 177400 0 0 0 0 0 0 0 0 0 PRESSAVG: 177400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177400 0 0 0 0 0 0 0 0 0 ENERGY: 177400 3684.1312 6048.4322 5190.7034 1199.3626 -45.7262 -1780.1439 0.0000 11387.7495 7301.0525 32985.5612 303.5909 25684.5088 33049.3560 298.7644 PRESSURE: 177500 0 0 0 0 0 0 0 0 0 GPRESSURE: 177500 0 0 0 0 0 0 0 0 0 PRESSAVG: 177500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177500 0 0 0 0 0 0 0 0 0 ENERGY: 177500 3723.5805 6053.6128 5244.8936 1249.1644 -43.0216 -1762.2474 0.0000 11377.5967 7199.5740 33043.1531 299.3712 25843.5791 33105.9125 299.9243 PRESSURE: 177600 0 0 0 0 0 0 0 0 0 GPRESSURE: 177600 0 0 0 0 0 0 0 0 0 PRESSAVG: 177600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177600 0 0 0 0 0 0 0 0 0 ENERGY: 177600 3745.2540 6093.2909 5180.4887 1215.5629 -43.6742 -1753.1932 0.0000 11375.0260 7202.1678 33014.9230 299.4791 25812.7552 33080.9192 299.2035 PRESSURE: 177700 0 0 0 0 0 0 0 0 0 GPRESSURE: 177700 0 0 0 0 0 0 0 0 0 PRESSAVG: 177700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177700 0 0 0 0 0 0 0 0 0 ENERGY: 177700 3719.9197 6099.4902 5190.8436 1240.2967 -42.7457 -1723.4587 0.0000 11382.5228 7142.8860 33009.7545 297.0140 25866.8686 33067.2108 298.5710 PRESSURE: 177800 0 0 0 0 0 0 0 0 0 GPRESSURE: 177800 0 0 0 0 0 0 0 0 0 PRESSAVG: 177800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177800 0 0 0 0 0 0 0 0 0 ENERGY: 177800 3791.9436 5980.3884 5195.6718 1254.6860 -43.2742 -1772.3907 0.0000 11383.5332 7254.8759 33045.4339 301.6708 25790.5580 33107.4274 298.9467 PRESSURE: 177900 0 0 0 0 0 0 0 0 0 GPRESSURE: 177900 0 0 0 0 0 0 0 0 0 PRESSAVG: 177900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177900 0 0 0 0 0 0 0 0 0 ENERGY: 177900 3715.8207 6115.1230 5220.6462 1282.5412 -43.3855 -1764.4370 0.0000 11389.8677 7117.4041 33033.5803 295.9544 25916.1762 33093.5103 299.0020 PRESSURE: 178000 0 0 0 0 0 0 0 0 0 GPRESSURE: 178000 0 0 0 0 0 0 0 0 0 PRESSAVG: 178000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178000 0 0 0 0 0 0 0 0 0 TIMING: 178000 CPU: 3412.79, 0.0191441/step Wall: 3429.08, 0.0192448/step, 1.73204 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 3772.7661 6045.2352 5207.9806 1245.7974 -44.6898 -1724.7074 0.0000 11397.5155 7160.9235 33060.8212 297.7641 25899.8977 33121.5546 298.2628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 178100 0 0 0 0 0 0 0 0 0 GPRESSURE: 178100 0 0 0 0 0 0 0 0 0 PRESSAVG: 178100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178100 0 0 0 0 0 0 0 0 0 ENERGY: 178100 3725.9512 6043.5824 5208.8947 1258.6174 -46.2267 -1752.2209 0.0000 11387.0588 7222.3485 33048.0055 300.3182 25825.6570 33110.7253 300.2897 PRESSURE: 178200 0 0 0 0 0 0 0 0 0 GPRESSURE: 178200 0 0 0 0 0 0 0 0 0 PRESSAVG: 178200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178200 0 0 0 0 0 0 0 0 0 ENERGY: 178200 3734.4831 6122.2033 5227.8737 1230.0120 -45.5387 -1821.6492 0.0000 11379.8899 7216.1356 33043.4097 300.0599 25827.2741 33108.0433 299.8979 PRESSURE: 178300 0 0 0 0 0 0 0 0 0 GPRESSURE: 178300 0 0 0 0 0 0 0 0 0 PRESSAVG: 178300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178300 0 0 0 0 0 0 0 0 0 ENERGY: 178300 3811.7992 6091.3109 5190.9836 1227.8632 -45.1920 -1814.5661 0.0000 11387.6756 7217.9909 33067.8653 300.1370 25849.8744 33133.6333 299.7140 PRESSURE: 178400 0 0 0 0 0 0 0 0 0 GPRESSURE: 178400 0 0 0 0 0 0 0 0 0 PRESSAVG: 178400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178400 0 0 0 0 0 0 0 0 0 ENERGY: 178400 3737.8033 6157.6233 5193.3097 1194.5281 -45.8536 -1785.1255 0.0000 11388.4502 7200.7215 33041.4570 299.4189 25840.7355 33101.8171 300.2521 PRESSURE: 178500 0 0 0 0 0 0 0 0 0 GPRESSURE: 178500 0 0 0 0 0 0 0 0 0 PRESSAVG: 178500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178500 0 0 0 0 0 0 0 0 0 ENERGY: 178500 3734.4693 6085.1615 5191.5939 1233.6927 -44.9534 -1728.4749 0.0000 11387.7678 7115.7886 32975.0455 295.8873 25859.2568 33038.1242 297.8561 PRESSURE: 178600 0 0 0 0 0 0 0 0 0 GPRESSURE: 178600 0 0 0 0 0 0 0 0 0 PRESSAVG: 178600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178600 0 0 0 0 0 0 0 0 0 ENERGY: 178600 3722.9477 6041.4286 5191.2269 1241.0699 -46.0452 -1787.7823 0.0000 11385.9038 7150.5746 32899.3239 297.3337 25748.7493 32963.3302 297.6528 PRESSURE: 178700 0 0 0 0 0 0 0 0 0 GPRESSURE: 178700 0 0 0 0 0 0 0 0 0 PRESSAVG: 178700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178700 0 0 0 0 0 0 0 0 0 ENERGY: 178700 3725.6818 6060.9605 5176.8516 1245.1602 -45.7199 -1760.2783 0.0000 11390.0227 7050.6976 32843.3761 293.1807 25792.6785 32905.8725 295.8103 PRESSURE: 178800 0 0 0 0 0 0 0 0 0 GPRESSURE: 178800 0 0 0 0 0 0 0 0 0 PRESSAVG: 178800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178800 0 0 0 0 0 0 0 0 0 ENERGY: 178800 3748.7790 6029.1949 5219.3924 1234.4657 -46.3832 -1799.6610 0.0000 11382.0281 7108.2027 32876.0185 295.5718 25767.8158 32946.6606 295.7544 PRESSURE: 178900 0 0 0 0 0 0 0 0 0 GPRESSURE: 178900 0 0 0 0 0 0 0 0 0 PRESSAVG: 178900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178900 0 0 0 0 0 0 0 0 0 ENERGY: 178900 3756.2546 6113.9927 5212.7825 1222.4566 -47.6285 -1751.3021 0.0000 11380.5302 7094.2995 32981.3856 294.9937 25887.0861 33044.8980 296.7179 PRESSURE: 179000 0 0 0 0 0 0 0 0 0 GPRESSURE: 179000 0 0 0 0 0 0 0 0 0 PRESSAVG: 179000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179000 0 0 0 0 0 0 0 0 0 TIMING: 179000 CPU: 3432.27, 0.0194814/step Wall: 3448.63, 0.0195498/step, 1.75406 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 3764.0910 6207.7032 5174.0793 1226.1709 -47.3344 -1838.1247 0.0000 11385.6189 7129.3296 33001.5337 296.4503 25872.2041 33061.5041 298.2413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 179000 WRITING COORDINATES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 179100 0 0 0 0 0 0 0 0 0 GPRESSURE: 179100 0 0 0 0 0 0 0 0 0 PRESSAVG: 179100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179100 0 0 0 0 0 0 0 0 0 ENERGY: 179100 3707.1072 6084.1150 5225.3194 1222.9337 -47.8653 -1792.6944 0.0000 11389.1690 7248.9563 33037.0409 301.4246 25788.0846 33099.8254 299.2145 PRESSURE: 179200 0 0 0 0 0 0 0 0 0 GPRESSURE: 179200 0 0 0 0 0 0 0 0 0 PRESSAVG: 179200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179200 0 0 0 0 0 0 0 0 0 ENERGY: 179200 3872.2955 6071.3636 5234.8706 1197.2890 -47.8845 -1806.2134 0.0000 11384.8222 7182.1395 33088.6827 298.6463 25906.5431 33147.8654 299.6849 PRESSURE: 179300 0 0 0 0 0 0 0 0 0 GPRESSURE: 179300 0 0 0 0 0 0 0 0 0 PRESSAVG: 179300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179300 0 0 0 0 0 0 0 0 0 ENERGY: 179300 3705.0517 6034.9928 5213.4322 1251.2980 -47.2956 -1803.2361 0.0000 11386.9681 7251.8456 32993.0566 301.5448 25741.2111 33057.3584 298.7776 PRESSURE: 179400 0 0 0 0 0 0 0 0 0 GPRESSURE: 179400 0 0 0 0 0 0 0 0 0 PRESSAVG: 179400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179400 0 0 0 0 0 0 0 0 0 ENERGY: 179400 3739.6865 6117.0017 5203.2290 1213.9667 -46.6122 -1838.5311 0.0000 11385.6048 7226.7108 33001.0562 300.4996 25774.3454 33064.6266 299.0548 PRESSURE: 179500 0 0 0 0 0 0 0 0 0 GPRESSURE: 179500 0 0 0 0 0 0 0 0 0 PRESSAVG: 179500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179500 0 0 0 0 0 0 0 0 0 ENERGY: 179500 3804.9464 6120.1894 5231.1888 1211.3932 -48.3045 -1763.6200 0.0000 11386.8800 7193.1056 33135.7789 299.1022 25942.6733 33199.1849 300.0495 PRESSURE: 179600 0 0 0 0 0 0 0 0 0 GPRESSURE: 179600 0 0 0 0 0 0 0 0 0 PRESSAVG: 179600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179600 0 0 0 0 0 0 0 0 0 ENERGY: 179600 3871.7695 6148.5271 5212.4647 1241.8854 -45.5319 -1796.8789 0.0000 11388.6550 7175.7959 33196.6867 298.3825 26020.8909 33254.8166 302.0742 PRESSURE: 179700 0 0 0 0 0 0 0 0 0 GPRESSURE: 179700 0 0 0 0 0 0 0 0 0 PRESSAVG: 179700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179700 0 0 0 0 0 0 0 0 0 ENERGY: 179700 3826.7148 6140.8280 5240.3696 1240.5852 -46.4871 -1786.5009 0.0000 11388.6013 7166.5090 33170.6198 297.9963 26004.1109 33223.8787 301.2104 PRESSURE: 179800 0 0 0 0 0 0 0 0 0 GPRESSURE: 179800 0 0 0 0 0 0 0 0 0 PRESSAVG: 179800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179800 0 0 0 0 0 0 0 0 0 ENERGY: 179800 3808.7567 6132.8657 5213.4911 1224.0653 -45.5820 -1864.8863 0.0000 11381.8065 7238.9248 33089.4418 301.0075 25850.5170 33155.2939 300.9604 PRESSURE: 179900 0 0 0 0 0 0 0 0 0 GPRESSURE: 179900 0 0 0 0 0 0 0 0 0 PRESSAVG: 179900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179900 0 0 0 0 0 0 0 0 0 ENERGY: 179900 3763.3142 6194.4239 5176.8012 1223.8971 -47.4717 -1802.0512 0.0000 11378.4741 7244.4416 33131.8292 301.2369 25887.3876 33187.5564 300.7138 PRESSURE: 180000 0 0 0 0 0 0 0 0 0 GPRESSURE: 180000 0 0 0 0 0 0 0 0 0 PRESSAVG: 180000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180000 0 0 0 0 0 0 0 0 0 TIMING: 180000 CPU: 3451.75, 0.0194852/step Wall: 3468.19, 0.0195536/step, 1.74896 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 3782.7706 6119.9706 5211.2466 1233.1095 -47.1693 -1796.1063 0.0000 11376.8429 7351.8934 33232.5580 305.7049 25880.6646 33299.8661 303.5294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 180100 0 0 0 0 0 0 0 0 0 GPRESSURE: 180100 0 0 0 0 0 0 0 0 0 PRESSAVG: 180100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180100 0 0 0 0 0 0 0 0 0 ENERGY: 180100 3775.1932 6059.7032 5289.7841 1253.3162 -45.9770 -1791.4292 0.0000 11380.4650 7393.1200 33314.1757 307.4192 25921.0556 33383.4733 303.9316 PRESSURE: 180200 0 0 0 0 0 0 0 0 0 GPRESSURE: 180200 0 0 0 0 0 0 0 0 0 PRESSAVG: 180200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180200 0 0 0 0 0 0 0 0 0 ENERGY: 180200 3762.3507 6113.4270 5205.2938 1213.9363 -44.4504 -1748.1702 0.0000 11378.1680 7370.1678 33250.7230 306.4648 25880.5552 33320.4746 304.9073 LDB: ============= START OF LOAD BALANCING ============== 3474.18 LDB: ============== END OF LOAD BALANCING =============== 3474.19 LDB: =============== DONE WITH MIGRATION ================ 3474.19 PRESSURE: 180300 0 0 0 0 0 0 0 0 0 GPRESSURE: 180300 0 0 0 0 0 0 0 0 0 PRESSAVG: 180300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180300 0 0 0 0 0 0 0 0 0 ENERGY: 180300 3695.3641 6166.8749 5178.4958 1259.6405 -42.9232 -1758.0814 0.0000 11387.4538 7326.1584 33212.9828 304.6348 25886.8244 33276.5261 303.4640 LDB: ============= START OF LOAD BALANCING ============== 3476.12 LDB: ============== END OF LOAD BALANCING =============== 3476.12 LDB: =============== DONE WITH MIGRATION ================ 3476.12 PRESSURE: 180400 0 0 0 0 0 0 0 0 0 GPRESSURE: 180400 0 0 0 0 0 0 0 0 0 PRESSAVG: 180400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180400 0 0 0 0 0 0 0 0 0 ENERGY: 180400 3814.3038 6141.8558 5164.4299 1225.1215 -43.5137 -1749.5085 0.0000 11394.9191 7224.2293 33171.8371 300.3964 25947.6078 33237.2896 302.3901 PRESSURE: 180500 0 0 0 0 0 0 0 0 0 GPRESSURE: 180500 0 0 0 0 0 0 0 0 0 PRESSAVG: 180500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180500 0 0 0 0 0 0 0 0 0 ENERGY: 180500 3816.2399 6107.4543 5167.8560 1272.2929 -44.8586 -1785.3634 0.0000 11399.2080 7198.9999 33131.8291 299.3473 25932.8292 33195.3398 301.2130 PRESSURE: 180600 0 0 0 0 0 0 0 0 0 GPRESSURE: 180600 0 0 0 0 0 0 0 0 0 PRESSAVG: 180600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180600 0 0 0 0 0 0 0 0 0 ENERGY: 180600 3767.0614 6133.9837 5174.4469 1201.0518 -45.5371 -1824.5298 0.0000 11401.2972 7231.8792 33039.6532 300.7145 25807.7740 33107.1364 299.6638 PRESSURE: 180700 0 0 0 0 0 0 0 0 0 GPRESSURE: 180700 0 0 0 0 0 0 0 0 0 PRESSAVG: 180700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180700 0 0 0 0 0 0 0 0 0 ENERGY: 180700 3724.7504 6226.9221 5205.7191 1238.3107 -45.4898 -1784.1786 0.0000 11384.3932 7223.6441 33174.0712 300.3721 25950.4271 33235.6080 300.9761 PRESSURE: 180800 0 0 0 0 0 0 0 0 0 GPRESSURE: 180800 0 0 0 0 0 0 0 0 0 PRESSAVG: 180800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180800 0 0 0 0 0 0 0 0 0 ENERGY: 180800 3676.3344 6158.6197 5191.9922 1228.7636 -47.0588 -1776.1083 0.0000 11380.4802 7328.0329 33141.0560 304.7128 25813.0230 33210.0215 301.9970 PRESSURE: 180900 0 0 0 0 0 0 0 0 0 GPRESSURE: 180900 0 0 0 0 0 0 0 0 0 PRESSAVG: 180900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180900 0 0 0 0 0 0 0 0 0 ENERGY: 180900 3798.7634 6180.2514 5227.1252 1276.0843 -45.8184 -1868.5368 0.0000 11372.1894 7176.5943 33116.6529 298.4157 25940.0585 33182.2931 302.1042 PRESSURE: 181000 0 0 0 0 0 0 0 0 0 GPRESSURE: 181000 0 0 0 0 0 0 0 0 0 PRESSAVG: 181000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181000 0 0 0 0 0 0 0 0 0 TIMING: 181000 CPU: 3470.99, 0.0192394/step Wall: 3487.51, 0.0193203/step, 1.72272 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 3796.8573 6102.0590 5219.4191 1206.8324 -45.3815 -1723.1204 0.0000 11358.8241 7281.5645 33197.0544 302.7805 25915.4899 33261.6375 302.3614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 181100 0 0 0 0 0 0 0 0 0 GPRESSURE: 181100 0 0 0 0 0 0 0 0 0 PRESSAVG: 181100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181100 0 0 0 0 0 0 0 0 0 ENERGY: 181100 3746.8420 6098.9557 5237.5308 1235.6659 -46.4166 -1700.2695 0.0000 11358.2931 7251.4982 33182.0995 301.5303 25930.6013 33251.3544 302.6707 PRESSURE: 181200 0 0 0 0 0 0 0 0 0 GPRESSURE: 181200 0 0 0 0 0 0 0 0 0 PRESSAVG: 181200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181200 0 0 0 0 0 0 0 0 0 ENERGY: 181200 3829.9925 6061.6588 5218.5802 1265.9314 -47.2723 -1787.7699 0.0000 11374.1352 7242.6571 33157.9130 301.1627 25915.2559 33222.1972 301.9378 PRESSURE: 181300 0 0 0 0 0 0 0 0 0 GPRESSURE: 181300 0 0 0 0 0 0 0 0 0 PRESSAVG: 181300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181300 0 0 0 0 0 0 0 0 0 ENERGY: 181300 3830.7364 6096.3050 5239.1632 1225.6157 -45.9210 -1785.3459 0.0000 11382.3011 7274.0226 33216.8771 302.4669 25942.8545 33276.4955 301.8812 PRESSURE: 181400 0 0 0 0 0 0 0 0 0 GPRESSURE: 181400 0 0 0 0 0 0 0 0 0 PRESSAVG: 181400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181400 0 0 0 0 0 0 0 0 0 ENERGY: 181400 3770.0800 6206.1972 5182.2909 1209.2702 -47.6210 -1782.2033 0.0000 11388.5400 7343.7179 33270.2720 305.3650 25926.5541 33332.4973 304.1182 PRESSURE: 181500 0 0 0 0 0 0 0 0 0 GPRESSURE: 181500 0 0 0 0 0 0 0 0 0 PRESSAVG: 181500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181500 0 0 0 0 0 0 0 0 0 ENERGY: 181500 3775.8846 6081.5885 5218.0737 1260.3746 -47.0740 -1755.4147 0.0000 11387.8018 7222.2384 33143.4728 300.3136 25921.2344 33208.9465 302.0472 PRESSURE: 181600 0 0 0 0 0 0 0 0 0 GPRESSURE: 181600 0 0 0 0 0 0 0 0 0 PRESSAVG: 181600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181600 0 0 0 0 0 0 0 0 0 ENERGY: 181600 3801.2966 6161.2344 5145.7173 1176.0583 -44.0748 -1793.7967 0.0000 11385.2594 7209.7193 33041.4138 299.7931 25831.6945 33107.9923 300.7889 PRESSURE: 181700 0 0 0 0 0 0 0 0 0 GPRESSURE: 181700 0 0 0 0 0 0 0 0 0 PRESSAVG: 181700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181700 0 0 0 0 0 0 0 0 0 ENERGY: 181700 3696.5753 6139.6232 5189.3009 1273.0366 -44.1861 -1780.3741 0.0000 11383.1578 7243.1799 33100.3135 301.1844 25857.1336 33157.3106 300.0597 PRESSURE: 181800 0 0 0 0 0 0 0 0 0 GPRESSURE: 181800 0 0 0 0 0 0 0 0 0 PRESSAVG: 181800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181800 0 0 0 0 0 0 0 0 0 ENERGY: 181800 3841.3062 6122.5334 5173.1357 1226.9453 -45.4113 -1808.0400 0.0000 11374.6576 7210.2520 33095.3789 299.8152 25885.1269 33156.1176 301.2949 PRESSURE: 181900 0 0 0 0 0 0 0 0 0 GPRESSURE: 181900 0 0 0 0 0 0 0 0 0 PRESSAVG: 181900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181900 0 0 0 0 0 0 0 0 0 ENERGY: 181900 3769.6455 6129.4521 5208.0431 1243.7902 -47.0951 -1792.6201 0.0000 11369.1974 7232.3332 33112.7463 300.7334 25880.4131 33175.0945 300.4186 PRESSURE: 182000 0 0 0 0 0 0 0 0 0 GPRESSURE: 182000 0 0 0 0 0 0 0 0 0 PRESSAVG: 182000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182000 0 0 0 0 0 0 0 0 0 TIMING: 182000 CPU: 3490.11, 0.0191164/step Wall: 3506.74, 0.0192298/step, 1.70931 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 3715.7889 6036.5769 5229.0812 1285.2503 -45.9562 -1706.1956 0.0000 11372.6776 7196.5934 33083.8165 299.2473 25887.2231 33145.9029 300.7538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 182000 WRITING COORDINATES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 182100 0 0 0 0 0 0 0 0 0 GPRESSURE: 182100 0 0 0 0 0 0 0 0 0 PRESSAVG: 182100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182100 0 0 0 0 0 0 0 0 0 ENERGY: 182100 3773.3573 6133.8772 5241.3505 1242.1262 -46.1261 -1808.2736 0.0000 11383.8551 7261.8571 33182.0237 301.9611 25920.1666 33246.8307 300.8633 PRESSURE: 182200 0 0 0 0 0 0 0 0 0 GPRESSURE: 182200 0 0 0 0 0 0 0 0 0 PRESSAVG: 182200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182200 0 0 0 0 0 0 0 0 0 ENERGY: 182200 3721.7924 6060.9020 5202.8716 1248.0291 -46.7285 -1772.5854 0.0000 11388.9055 7299.0663 33102.2531 303.5083 25803.1867 33167.6631 301.4396 PRESSURE: 182300 0 0 0 0 0 0 0 0 0 GPRESSURE: 182300 0 0 0 0 0 0 0 0 0 PRESSAVG: 182300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182300 0 0 0 0 0 0 0 0 0 ENERGY: 182300 3717.5769 6145.2387 5289.3627 1237.3013 -44.7412 -1797.1767 0.0000 11388.2471 7212.1843 33147.9932 299.8956 25935.8089 33212.2682 301.7779 PRESSURE: 182400 0 0 0 0 0 0 0 0 0 GPRESSURE: 182400 0 0 0 0 0 0 0 0 0 PRESSAVG: 182400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182400 0 0 0 0 0 0 0 0 0 ENERGY: 182400 3685.0221 6201.7964 5204.9905 1243.1939 -44.8066 -1800.5553 0.0000 11385.0590 7254.6726 33129.3725 301.6623 25874.6999 33192.5729 302.2029 PRESSURE: 182500 0 0 0 0 0 0 0 0 0 GPRESSURE: 182500 0 0 0 0 0 0 0 0 0 PRESSAVG: 182500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182500 0 0 0 0 0 0 0 0 0 ENERGY: 182500 3756.4161 6066.8510 5199.7078 1241.9012 -45.1899 -1756.1344 0.0000 11384.7635 7334.9459 33183.2613 305.0002 25848.3153 33242.6995 300.6172 PRESSURE: 182600 0 0 0 0 0 0 0 0 0 GPRESSURE: 182600 0 0 0 0 0 0 0 0 0 PRESSAVG: 182600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182600 0 0 0 0 0 0 0 0 0 ENERGY: 182600 3778.7232 6129.2438 5221.5538 1237.3722 -46.0234 -1706.0759 0.0000 11379.6616 7203.3118 33197.7671 299.5266 25994.4553 33258.5162 302.2172 PRESSURE: 182700 0 0 0 0 0 0 0 0 0 GPRESSURE: 182700 0 0 0 0 0 0 0 0 0 PRESSAVG: 182700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182700 0 0 0 0 0 0 0 0 0 ENERGY: 182700 3816.1957 6132.6726 5189.6195 1240.0991 -45.3598 -1762.7121 0.0000 11380.7226 7330.8802 33282.1179 304.8312 25951.2376 33346.9599 302.6607 PRESSURE: 182800 0 0 0 0 0 0 0 0 0 GPRESSURE: 182800 0 0 0 0 0 0 0 0 0 PRESSAVG: 182800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182800 0 0 0 0 0 0 0 0 0 ENERGY: 182800 3854.6332 6101.4154 5223.2392 1230.2519 -46.3219 -1773.9399 0.0000 11388.9745 7292.5694 33270.8218 303.2381 25978.2524 33337.7313 304.5825 PRESSURE: 182900 0 0 0 0 0 0 0 0 0 GPRESSURE: 182900 0 0 0 0 0 0 0 0 0 PRESSAVG: 182900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182900 0 0 0 0 0 0 0 0 0 ENERGY: 182900 3751.5775 6116.4386 5169.5380 1237.6743 -43.8656 -1769.1637 0.0000 11395.1261 7254.9453 33112.2706 301.6737 25857.3253 33171.9934 301.8266 PRESSURE: 183000 0 0 0 0 0 0 0 0 0 GPRESSURE: 183000 0 0 0 0 0 0 0 0 0 PRESSAVG: 183000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183000 0 0 0 0 0 0 0 0 0 TIMING: 183000 CPU: 3509.21, 0.0191024/step Wall: 3525.91, 0.0191754/step, 1.69916 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 3804.0828 6105.9289 5202.9687 1252.3363 -45.0789 -1867.6665 0.0000 11398.0088 7188.0925 33038.6727 298.8938 25850.5802 33111.4978 299.8936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 183000 WRITING COORDINATES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 183100 0 0 0 0 0 0 0 0 0 GPRESSURE: 183100 0 0 0 0 0 0 0 0 0 PRESSAVG: 183100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183100 0 0 0 0 0 0 0 0 0 ENERGY: 183100 3695.2924 6032.5971 5217.6669 1238.9093 -43.7910 -1818.7014 0.0000 11391.8344 7223.2466 32937.0542 300.3556 25713.8076 33002.5880 298.2359 PRESSURE: 183200 0 0 0 0 0 0 0 0 0 GPRESSURE: 183200 0 0 0 0 0 0 0 0 0 PRESSAVG: 183200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183200 0 0 0 0 0 0 0 0 0 ENERGY: 183200 3726.2246 6030.6186 5226.7458 1235.0252 -45.6287 -1708.8400 0.0000 11385.6170 7167.6771 33017.4396 298.0449 25849.7625 33083.0705 298.3885 PRESSURE: 183300 0 0 0 0 0 0 0 0 0 GPRESSURE: 183300 0 0 0 0 0 0 0 0 0 PRESSAVG: 183300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183300 0 0 0 0 0 0 0 0 0 ENERGY: 183300 3715.7567 6104.7722 5235.3514 1244.7977 -45.0024 -1731.7361 0.0000 11394.4923 7113.3526 33031.7845 295.7860 25918.4319 33090.0133 297.7918 PRESSURE: 183400 0 0 0 0 0 0 0 0 0 GPRESSURE: 183400 0 0 0 0 0 0 0 0 0 PRESSAVG: 183400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183400 0 0 0 0 0 0 0 0 0 ENERGY: 183400 3738.4340 6072.4233 5228.3670 1224.7971 -45.8652 -1799.6881 0.0000 11393.3308 7071.3859 32883.1848 294.0409 25811.7989 32951.1078 297.0248 PRESSURE: 183500 0 0 0 0 0 0 0 0 0 GPRESSURE: 183500 0 0 0 0 0 0 0 0 0 PRESSAVG: 183500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183500 0 0 0 0 0 0 0 0 0 ENERGY: 183500 3635.0829 6041.5546 5192.5454 1280.2386 -46.4344 -1762.9739 0.0000 11394.2151 7157.1722 32891.4004 297.6081 25734.2282 32952.4859 295.5741 PRESSURE: 183600 0 0 0 0 0 0 0 0 0 GPRESSURE: 183600 0 0 0 0 0 0 0 0 0 PRESSAVG: 183600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183600 0 0 0 0 0 0 0 0 0 ENERGY: 183600 3727.3433 5935.7500 5235.2157 1243.7250 -44.4452 -1779.6358 0.0000 11399.1356 7157.9256 32875.0142 297.6394 25717.0886 32939.6694 295.4909 PRESSURE: 183700 0 0 0 0 0 0 0 0 0 GPRESSURE: 183700 0 0 0 0 0 0 0 0 0 PRESSAVG: 183700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183700 0 0 0 0 0 0 0 0 0 ENERGY: 183700 3701.2867 6045.7661 5188.2906 1214.2731 -46.1932 -1757.5755 0.0000 11396.8210 7234.2334 32976.9023 300.8124 25742.6688 33039.2070 297.5708 PRESSURE: 183800 0 0 0 0 0 0 0 0 0 GPRESSURE: 183800 0 0 0 0 0 0 0 0 0 PRESSAVG: 183800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183800 0 0 0 0 0 0 0 0 0 ENERGY: 183800 3753.2813 6019.2900 5216.2105 1231.1088 -45.5454 -1775.0582 0.0000 11387.9304 7145.9679 32933.1854 297.1422 25787.2174 32995.7267 296.9317 PRESSURE: 183900 0 0 0 0 0 0 0 0 0 GPRESSURE: 183900 0 0 0 0 0 0 0 0 0 PRESSAVG: 183900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183900 0 0 0 0 0 0 0 0 0 ENERGY: 183900 3804.5367 6070.8935 5136.6939 1212.8786 -45.2897 -1788.4097 0.0000 11379.0018 7077.5553 32847.8605 294.2975 25770.3051 32916.1312 295.8285 PRESSURE: 184000 0 0 0 0 0 0 0 0 0 GPRESSURE: 184000 0 0 0 0 0 0 0 0 0 PRESSAVG: 184000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184000 0 0 0 0 0 0 0 0 0 TIMING: 184000 CPU: 3528.27, 0.0190612/step Wall: 3545.05, 0.0191369/step, 1.69042 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 3730.0135 6138.9246 5193.2034 1236.9297 -46.6191 -1771.9708 0.0000 11382.8191 7143.9078 33007.2082 297.0565 25863.3004 33074.1507 296.1202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 184000 WRITING COORDINATES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 184100 0 0 0 0 0 0 0 0 0 GPRESSURE: 184100 0 0 0 0 0 0 0 0 0 PRESSAVG: 184100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184100 0 0 0 0 0 0 0 0 0 ENERGY: 184100 3709.7187 6027.9952 5188.2351 1220.0985 -46.3814 -1725.3309 0.0000 11391.2347 7252.2519 33017.8219 301.5617 25765.5700 33080.9018 299.1651 PRESSURE: 184200 0 0 0 0 0 0 0 0 0 GPRESSURE: 184200 0 0 0 0 0 0 0 0 0 PRESSAVG: 184200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184200 0 0 0 0 0 0 0 0 0 ENERGY: 184200 3785.4424 6051.1786 5214.8511 1265.5882 -45.6794 -1809.9249 0.0000 11389.2160 7123.0430 32973.7149 296.1889 25850.6719 33037.7039 296.9836 LDB: ============= START OF LOAD BALANCING ============== 3550.92 LDB: ============== END OF LOAD BALANCING =============== 3550.92 LDB: =============== DONE WITH MIGRATION ================ 3550.92 PRESSURE: 184300 0 0 0 0 0 0 0 0 0 GPRESSURE: 184300 0 0 0 0 0 0 0 0 0 PRESSAVG: 184300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184300 0 0 0 0 0 0 0 0 0 ENERGY: 184300 3783.2140 6115.9451 5209.8047 1235.5003 -44.3521 -1731.2779 0.0000 11382.6474 7079.2143 33030.6958 294.3664 25951.4815 33086.9455 298.8848 LDB: ============= START OF LOAD BALANCING ============== 3552.85 LDB: ============== END OF LOAD BALANCING =============== 3552.85 LDB: =============== DONE WITH MIGRATION ================ 3552.85 PRESSURE: 184400 0 0 0 0 0 0 0 0 0 GPRESSURE: 184400 0 0 0 0 0 0 0 0 0 PRESSAVG: 184400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184400 0 0 0 0 0 0 0 0 0 ENERGY: 184400 3798.6261 5985.9619 5158.3815 1231.3390 -45.5640 -1749.8755 0.0000 11384.8213 7143.1338 32906.8243 297.0243 25763.6904 32968.1197 297.6391 PRESSURE: 184500 0 0 0 0 0 0 0 0 0 GPRESSURE: 184500 0 0 0 0 0 0 0 0 0 PRESSAVG: 184500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184500 0 0 0 0 0 0 0 0 0 ENERGY: 184500 3668.5121 6071.1744 5174.1610 1180.9864 -44.5205 -1693.9648 0.0000 11381.4498 7221.9689 32959.7672 300.3024 25737.7984 33021.0400 296.7832 PRESSURE: 184600 0 0 0 0 0 0 0 0 0 GPRESSURE: 184600 0 0 0 0 0 0 0 0 0 PRESSAVG: 184600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184600 0 0 0 0 0 0 0 0 0 ENERGY: 184600 3778.1386 6106.9528 5137.0233 1254.0174 -45.3506 -1769.6192 0.0000 11382.4243 7199.3865 33042.9731 299.3634 25843.5866 33109.4085 298.8823 PRESSURE: 184700 0 0 0 0 0 0 0 0 0 GPRESSURE: 184700 0 0 0 0 0 0 0 0 0 PRESSAVG: 184700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184700 0 0 0 0 0 0 0 0 0 ENERGY: 184700 3814.5510 6086.7987 5209.1879 1221.3889 -42.9640 -1829.7647 0.0000 11382.6246 7221.2784 33063.1008 300.2737 25841.8225 33128.7318 300.3723 PRESSURE: 184800 0 0 0 0 0 0 0 0 0 GPRESSURE: 184800 0 0 0 0 0 0 0 0 0 PRESSAVG: 184800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184800 0 0 0 0 0 0 0 0 0 ENERGY: 184800 3737.2716 6000.8684 5231.9185 1247.0316 -42.3759 -1772.6978 0.0000 11377.9914 7277.0517 33057.0596 302.5929 25780.0079 33127.5762 299.3199 PRESSURE: 184900 0 0 0 0 0 0 0 0 0 GPRESSURE: 184900 0 0 0 0 0 0 0 0 0 PRESSAVG: 184900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184900 0 0 0 0 0 0 0 0 0 ENERGY: 184900 3770.6566 6041.2647 5201.3212 1239.3873 -44.0235 -1740.2615 0.0000 11384.7196 7213.5485 33066.6128 299.9523 25853.0643 33127.0503 298.3405 PRESSURE: 185000 0 0 0 0 0 0 0 0 0 GPRESSURE: 185000 0 0 0 0 0 0 0 0 0 PRESSAVG: 185000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185000 0 0 0 0 0 0 0 0 0 TIMING: 185000 CPU: 3547.34, 0.0190679/step Wall: 3564.19, 0.0191387/step, 1.68526 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 3801.7699 6033.2360 5165.3210 1210.4202 -44.3224 -1694.1986 0.0000 11389.4072 7209.1571 33070.7904 299.7697 25861.6333 33125.4985 301.0242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185100 0 0 0 0 0 0 0 0 0 GPRESSURE: 185100 0 0 0 0 0 0 0 0 0 PRESSAVG: 185100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185100 0 0 0 0 0 0 0 0 0 ENERGY: 185100 3774.8562 6119.3164 5187.8513 1237.3253 -44.0607 -1780.6031 0.0000 11389.0464 7212.4088 33096.1406 299.9049 25883.7318 33159.3187 300.4208 PRESSURE: 185200 0 0 0 0 0 0 0 0 0 GPRESSURE: 185200 0 0 0 0 0 0 0 0 0 PRESSAVG: 185200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185200 0 0 0 0 0 0 0 0 0 ENERGY: 185200 3694.7579 6137.4705 5196.2333 1248.3908 -43.4068 -1773.9181 0.0000 11388.9346 7259.0680 33107.5303 301.8451 25848.4623 33171.3802 299.4061 PRESSURE: 185300 0 0 0 0 0 0 0 0 0 GPRESSURE: 185300 0 0 0 0 0 0 0 0 0 PRESSAVG: 185300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185300 0 0 0 0 0 0 0 0 0 ENERGY: 185300 3762.5131 6160.6045 5255.4467 1183.0283 -44.3590 -1761.3366 0.0000 11381.4944 7185.7381 33123.1296 298.7959 25937.3915 33182.5931 301.1335 PRESSURE: 185400 0 0 0 0 0 0 0 0 0 GPRESSURE: 185400 0 0 0 0 0 0 0 0 0 PRESSAVG: 185400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185400 0 0 0 0 0 0 0 0 0 ENERGY: 185400 3758.9061 6063.2298 5274.9858 1249.0924 -45.5987 -1743.5425 0.0000 11378.6133 7172.6488 33108.3348 298.2516 25935.6860 33169.6659 299.8288 PRESSURE: 185500 0 0 0 0 0 0 0 0 0 GPRESSURE: 185500 0 0 0 0 0 0 0 0 0 PRESSAVG: 185500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185500 0 0 0 0 0 0 0 0 0 ENERGY: 185500 3660.1423 6118.3059 5175.7905 1199.7790 -47.9419 -1714.8280 0.0000 11377.8122 7280.4351 33049.4950 302.7336 25769.0599 33111.7423 299.8852 PRESSURE: 185600 0 0 0 0 0 0 0 0 0 GPRESSURE: 185600 0 0 0 0 0 0 0 0 0 PRESSAVG: 185600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185600 0 0 0 0 0 0 0 0 0 ENERGY: 185600 3746.6419 6104.9508 5258.0917 1226.2549 -47.8605 -1786.9020 0.0000 11386.9010 7138.2468 33026.3245 296.8211 25888.0777 33090.4040 298.7729 PRESSURE: 185700 0 0 0 0 0 0 0 0 0 GPRESSURE: 185700 0 0 0 0 0 0 0 0 0 PRESSAVG: 185700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185700 0 0 0 0 0 0 0 0 0 ENERGY: 185700 3737.0756 6053.3043 5234.5068 1259.5361 -45.5236 -1751.1186 0.0000 11384.2790 7193.7249 33065.7845 299.1280 25872.0596 33134.1915 299.6780 PRESSURE: 185800 0 0 0 0 0 0 0 0 0 GPRESSURE: 185800 0 0 0 0 0 0 0 0 0 PRESSAVG: 185800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185800 0 0 0 0 0 0 0 0 0 ENERGY: 185800 3762.7439 6115.9418 5261.3138 1217.1394 -45.3731 -1808.7381 0.0000 11382.2479 7159.9190 33045.1947 297.7223 25885.2757 33110.2718 299.4865 PRESSURE: 185900 0 0 0 0 0 0 0 0 0 GPRESSURE: 185900 0 0 0 0 0 0 0 0 0 PRESSAVG: 185900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185900 0 0 0 0 0 0 0 0 0 ENERGY: 185900 3700.3828 6044.8606 5188.4945 1251.4439 -45.6879 -1753.5741 0.0000 11373.4835 7185.0895 32944.4927 298.7689 25759.4033 33003.5186 297.8728 PRESSURE: 186000 0 0 0 0 0 0 0 0 0 GPRESSURE: 186000 0 0 0 0 0 0 0 0 0 PRESSAVG: 186000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186000 0 0 0 0 0 0 0 0 0 TIMING: 186000 CPU: 3566.43, 0.0190948/step Wall: 3583.4, 0.019209/step, 1.68612 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 3732.5860 6066.7781 5197.6653 1227.9226 -44.9739 -1727.7286 0.0000 11377.8101 7217.9703 33048.0298 300.1362 25830.0596 33108.4963 298.1423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186100 0 0 0 0 0 0 0 0 0 GPRESSURE: 186100 0 0 0 0 0 0 0 0 0 PRESSAVG: 186100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186100 0 0 0 0 0 0 0 0 0 ENERGY: 186100 3723.5206 6220.1872 5164.0931 1209.6304 -45.2687 -1731.5323 0.0000 11377.3068 7207.3858 33125.3229 299.6960 25917.9371 33186.2309 300.4180 PRESSURE: 186200 0 0 0 0 0 0 0 0 0 GPRESSURE: 186200 0 0 0 0 0 0 0 0 0 PRESSAVG: 186200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186200 0 0 0 0 0 0 0 0 0 ENERGY: 186200 3731.8741 6082.9670 5184.5778 1271.0719 -45.0564 -1742.0897 0.0000 11380.4396 7184.3652 33048.1496 298.7388 25863.7843 33105.6531 301.8767 PRESSURE: 186300 0 0 0 0 0 0 0 0 0 GPRESSURE: 186300 0 0 0 0 0 0 0 0 0 PRESSAVG: 186300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186300 0 0 0 0 0 0 0 0 0 ENERGY: 186300 3656.8113 6165.8060 5219.2866 1214.1140 -43.7390 -1747.5772 0.0000 11373.9558 7153.8586 32992.5162 297.4703 25838.6576 33053.5290 299.2910 PRESSURE: 186400 0 0 0 0 0 0 0 0 0 GPRESSURE: 186400 0 0 0 0 0 0 0 0 0 PRESSAVG: 186400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186400 0 0 0 0 0 0 0 0 0 ENERGY: 186400 3694.0624 6124.6220 5206.9572 1243.9444 -44.6586 -1789.0368 0.0000 11368.5502 7126.5309 32930.9718 296.3340 25804.4409 32993.2309 297.4632 PRESSURE: 186500 0 0 0 0 0 0 0 0 0 GPRESSURE: 186500 0 0 0 0 0 0 0 0 0 PRESSAVG: 186500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186500 0 0 0 0 0 0 0 0 0 ENERGY: 186500 3689.3777 6058.5328 5197.9881 1265.4703 -44.8402 -1713.3085 0.0000 11371.9014 7013.9177 32839.0394 291.6513 25825.1216 32897.3996 295.8653 PRESSURE: 186600 0 0 0 0 0 0 0 0 0 GPRESSURE: 186600 0 0 0 0 0 0 0 0 0 PRESSAVG: 186600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186600 0 0 0 0 0 0 0 0 0 ENERGY: 186600 3731.6920 6092.7741 5183.7938 1262.2865 -43.9881 -1772.7114 0.0000 11379.6882 7116.6787 32950.2138 295.9243 25833.5351 33013.4597 295.9849 PRESSURE: 186700 0 0 0 0 0 0 0 0 0 GPRESSURE: 186700 0 0 0 0 0 0 0 0 0 PRESSAVG: 186700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186700 0 0 0 0 0 0 0 0 0 ENERGY: 186700 3728.2412 6009.6167 5201.9872 1210.8127 -45.5074 -1741.1830 0.0000 11392.1543 7220.7844 32976.9061 300.2532 25756.1218 33040.6693 298.1164 PRESSURE: 186800 0 0 0 0 0 0 0 0 0 GPRESSURE: 186800 0 0 0 0 0 0 0 0 0 PRESSAVG: 186800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186800 0 0 0 0 0 0 0 0 0 ENERGY: 186800 3723.1346 6104.3078 5164.6363 1215.0446 -45.7933 -1816.1292 0.0000 11397.5987 7165.6197 32908.4191 297.9593 25742.7994 32970.7761 297.8635 PRESSURE: 186900 0 0 0 0 0 0 0 0 0 GPRESSURE: 186900 0 0 0 0 0 0 0 0 0 PRESSAVG: 186900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186900 0 0 0 0 0 0 0 0 0 ENERGY: 186900 3644.7395 5988.5938 5219.2896 1283.1436 -45.4625 -1660.9287 0.0000 11388.6107 7118.0731 32936.0592 295.9823 25817.9861 32991.3324 296.3420 PRESSURE: 187000 0 0 0 0 0 0 0 0 0 GPRESSURE: 187000 0 0 0 0 0 0 0 0 0 PRESSAVG: 187000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187000 0 0 0 0 0 0 0 0 0 TIMING: 187000 CPU: 3585.52, 0.0190896/step Wall: 3602.56, 0.0191612/step, 1.6766 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 3736.2334 6078.7591 5181.2889 1214.1243 -44.2247 -1754.2523 0.0000 11403.4633 7102.0346 32917.4266 295.3154 25815.3920 32978.1943 296.8021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 187000 WRITING COORDINATES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 187100 0 0 0 0 0 0 0 0 0 GPRESSURE: 187100 0 0 0 0 0 0 0 0 0 PRESSAVG: 187100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187100 0 0 0 0 0 0 0 0 0 ENERGY: 187100 3692.4070 6063.4884 5140.0648 1236.4266 -43.0432 -1717.9082 0.0000 11393.6532 7152.5728 32917.6615 297.4168 25765.0887 32980.4772 296.3341 PRESSURE: 187200 0 0 0 0 0 0 0 0 0 GPRESSURE: 187200 0 0 0 0 0 0 0 0 0 PRESSAVG: 187200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187200 0 0 0 0 0 0 0 0 0 ENERGY: 187200 3758.5299 6089.8596 5190.6296 1209.1821 -44.2069 -1768.9200 0.0000 11390.5958 7069.5102 32895.1803 293.9629 25825.6701 32959.5830 296.9365 PRESSURE: 187300 0 0 0 0 0 0 0 0 0 GPRESSURE: 187300 0 0 0 0 0 0 0 0 0 PRESSAVG: 187300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187300 0 0 0 0 0 0 0 0 0 ENERGY: 187300 3775.9298 6011.6628 5168.7688 1236.9514 -45.1114 -1762.9605 0.0000 11381.6776 7194.5886 32961.5071 299.1639 25766.9185 33025.6931 296.1992 PRESSURE: 187400 0 0 0 0 0 0 0 0 0 GPRESSURE: 187400 0 0 0 0 0 0 0 0 0 PRESSAVG: 187400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187400 0 0 0 0 0 0 0 0 0 ENERGY: 187400 3719.4545 6183.7111 5179.4262 1193.2720 -43.6057 -1751.1798 0.0000 11387.8070 7079.4064 32948.2917 294.3744 25868.8852 33008.7115 297.8839 PRESSURE: 187500 0 0 0 0 0 0 0 0 0 GPRESSURE: 187500 0 0 0 0 0 0 0 0 0 PRESSAVG: 187500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187500 0 0 0 0 0 0 0 0 0 ENERGY: 187500 3653.0669 6129.3604 5198.8999 1211.8092 -44.3255 -1812.9405 0.0000 11395.7687 7133.4455 32865.0847 296.6215 25731.6391 32923.9393 297.3359 PRESSURE: 187600 0 0 0 0 0 0 0 0 0 GPRESSURE: 187600 0 0 0 0 0 0 0 0 0 PRESSAVG: 187600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187600 0 0 0 0 0 0 0 0 0 ENERGY: 187600 3706.4481 6081.6932 5226.9477 1246.5180 -45.1711 -1771.3316 0.0000 11395.9955 7018.5114 32859.6111 291.8423 25841.0997 32923.0389 295.6460 PRESSURE: 187700 0 0 0 0 0 0 0 0 0 GPRESSURE: 187700 0 0 0 0 0 0 0 0 0 PRESSAVG: 187700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187700 0 0 0 0 0 0 0 0 0 ENERGY: 187700 3620.7808 6080.5062 5177.6670 1201.1393 -44.3037 -1755.5368 0.0000 11381.5794 7168.6782 32830.5104 298.0865 25661.8322 32902.4259 295.1426 PRESSURE: 187800 0 0 0 0 0 0 0 0 0 GPRESSURE: 187800 0 0 0 0 0 0 0 0 0 PRESSAVG: 187800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187800 0 0 0 0 0 0 0 0 0 ENERGY: 187800 3689.7856 6150.2489 5172.9327 1271.3150 -42.9221 -1798.4202 0.0000 11394.8720 7014.1948 32852.0066 291.6628 25837.8118 32911.1332 295.5456 PRESSURE: 187900 0 0 0 0 0 0 0 0 0 GPRESSURE: 187900 0 0 0 0 0 0 0 0 0 PRESSAVG: 187900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187900 0 0 0 0 0 0 0 0 0 ENERGY: 187900 3714.9535 6043.3093 5179.2645 1238.7371 -44.4086 -1749.9118 0.0000 11403.2984 7073.8057 32859.0480 294.1415 25785.2423 32919.1905 295.0668 PRESSURE: 188000 0 0 0 0 0 0 0 0 0 GPRESSURE: 188000 0 0 0 0 0 0 0 0 0 PRESSAVG: 188000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188000 0 0 0 0 0 0 0 0 0 TIMING: 188000 CPU: 3604.56, 0.0190323/step Wall: 3621.66, 0.0191015/step, 1.66608 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 3668.5789 6087.2218 5165.9632 1250.6558 -42.3472 -1834.5988 0.0000 11404.6919 7185.4630 32885.6287 298.7845 25700.1658 32948.4362 295.8284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 188000 WRITING COORDINATES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 188100 0 0 0 0 0 0 0 0 0 GPRESSURE: 188100 0 0 0 0 0 0 0 0 0 PRESSAVG: 188100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188100 0 0 0 0 0 0 0 0 0 ENERGY: 188100 3691.5676 6193.8994 5221.1014 1171.8574 -42.7639 -1798.4971 0.0000 11397.3696 7148.6375 32983.1720 297.2532 25834.5345 33040.5049 297.0738 PRESSURE: 188200 0 0 0 0 0 0 0 0 0 GPRESSURE: 188200 0 0 0 0 0 0 0 0 0 PRESSAVG: 188200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188200 0 0 0 0 0 0 0 0 0 ENERGY: 188200 3716.0144 6088.1964 5159.0058 1243.6099 -43.4316 -1694.7552 0.0000 11390.7746 7078.4716 32937.8860 294.3356 25859.4144 33001.0391 297.9008 LDB: ============= START OF LOAD BALANCING ============== 3627.52 LDB: ============== END OF LOAD BALANCING =============== 3627.53 LDB: =============== DONE WITH MIGRATION ================ 3627.53 PRESSURE: 188300 0 0 0 0 0 0 0 0 0 GPRESSURE: 188300 0 0 0 0 0 0 0 0 0 PRESSAVG: 188300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188300 0 0 0 0 0 0 0 0 0 ENERGY: 188300 3696.7166 6132.5620 5205.5837 1209.2536 -43.9849 -1746.5672 0.0000 11387.1122 7157.4611 32998.1372 297.6201 25840.6761 33061.9912 298.0632 LDB: ============= START OF LOAD BALANCING ============== 3629.45 LDB: ============== END OF LOAD BALANCING =============== 3629.45 LDB: =============== DONE WITH MIGRATION ================ 3629.46 PRESSURE: 188400 0 0 0 0 0 0 0 0 0 GPRESSURE: 188400 0 0 0 0 0 0 0 0 0 PRESSAVG: 188400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188400 0 0 0 0 0 0 0 0 0 ENERGY: 188400 3753.5639 6073.5991 5185.2021 1280.0923 -43.5027 -1747.9558 0.0000 11382.4437 7160.6239 33044.0665 297.7516 25883.4426 33102.3541 299.2630 PRESSURE: 188500 0 0 0 0 0 0 0 0 0 GPRESSURE: 188500 0 0 0 0 0 0 0 0 0 PRESSAVG: 188500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188500 0 0 0 0 0 0 0 0 0 ENERGY: 188500 3751.6183 6123.9855 5188.2702 1235.7620 -44.4726 -1763.7425 0.0000 11373.8689 7226.6532 33091.9429 300.4972 25865.2898 33145.9269 299.1208 PRESSURE: 188600 0 0 0 0 0 0 0 0 0 GPRESSURE: 188600 0 0 0 0 0 0 0 0 0 PRESSAVG: 188600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188600 0 0 0 0 0 0 0 0 0 ENERGY: 188600 3711.9299 6066.3549 5207.3326 1252.0509 -43.6348 -1748.6487 0.0000 11366.4437 7222.0546 33033.8831 300.3060 25811.8285 33102.6582 299.7428 PRESSURE: 188700 0 0 0 0 0 0 0 0 0 GPRESSURE: 188700 0 0 0 0 0 0 0 0 0 PRESSAVG: 188700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188700 0 0 0 0 0 0 0 0 0 ENERGY: 188700 3761.0550 6115.6613 5193.8146 1186.5222 -45.0377 -1781.7520 0.0000 11368.3799 7238.6974 33037.3407 300.9980 25798.6433 33105.9846 299.3065 PRESSURE: 188800 0 0 0 0 0 0 0 0 0 GPRESSURE: 188800 0 0 0 0 0 0 0 0 0 PRESSAVG: 188800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188800 0 0 0 0 0 0 0 0 0 ENERGY: 188800 3779.4398 6151.4836 5167.0579 1251.4509 -46.1023 -1834.1603 0.0000 11365.3615 7183.0550 33017.5861 298.6843 25834.5311 33079.9431 298.8027 PRESSURE: 188900 0 0 0 0 0 0 0 0 0 GPRESSURE: 188900 0 0 0 0 0 0 0 0 0 PRESSAVG: 188900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188900 0 0 0 0 0 0 0 0 0 ENERGY: 188900 3696.9409 6052.7772 5183.2508 1245.5576 -44.8245 -1696.4624 0.0000 11371.8812 7221.5845 33030.7054 300.2865 25809.1209 33089.9585 298.7777 PRESSURE: 189000 0 0 0 0 0 0 0 0 0 GPRESSURE: 189000 0 0 0 0 0 0 0 0 0 PRESSAVG: 189000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189000 0 0 0 0 0 0 0 0 0 TIMING: 189000 CPU: 3623.65, 0.0190948/step Wall: 3640.87, 0.0192134/step, 1.6705 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 3732.4137 6166.4151 5190.5821 1218.7783 -46.8478 -1774.8376 0.0000 11363.0688 7234.1544 33083.7270 300.8091 25849.5726 33150.8663 300.7751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 189100 0 0 0 0 0 0 0 0 0 GPRESSURE: 189100 0 0 0 0 0 0 0 0 0 PRESSAVG: 189100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189100 0 0 0 0 0 0 0 0 0 ENERGY: 189100 3799.0526 6169.2240 5182.9462 1190.6614 -45.2174 -1753.4977 0.0000 11370.1520 7127.4914 33040.8125 296.3739 25913.3211 33099.5943 299.0872 PRESSURE: 189200 0 0 0 0 0 0 0 0 0 GPRESSURE: 189200 0 0 0 0 0 0 0 0 0 PRESSAVG: 189200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189200 0 0 0 0 0 0 0 0 0 ENERGY: 189200 3659.0003 6204.9485 5154.3744 1243.6413 -44.9967 -1761.4148 0.0000 11368.5726 7177.6110 33001.7367 298.4580 25824.1257 33067.1964 299.5067 PRESSURE: 189300 0 0 0 0 0 0 0 0 0 GPRESSURE: 189300 0 0 0 0 0 0 0 0 0 PRESSAVG: 189300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189300 0 0 0 0 0 0 0 0 0 ENERGY: 189300 3776.7111 6095.0478 5179.2087 1253.1077 -46.0856 -1748.3526 0.0000 11367.5873 7070.6040 32947.8286 294.0084 25877.2245 33009.2770 299.5966 PRESSURE: 189400 0 0 0 0 0 0 0 0 0 GPRESSURE: 189400 0 0 0 0 0 0 0 0 0 PRESSAVG: 189400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189400 0 0 0 0 0 0 0 0 0 ENERGY: 189400 3720.3854 6124.7092 5145.4852 1196.1073 -45.8950 -1757.0320 0.0000 11369.3310 7103.5025 32856.5935 295.3764 25753.0909 32908.6573 296.7733 PRESSURE: 189500 0 0 0 0 0 0 0 0 0 GPRESSURE: 189500 0 0 0 0 0 0 0 0 0 PRESSAVG: 189500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189500 0 0 0 0 0 0 0 0 0 ENERGY: 189500 3727.0070 6069.5326 5138.5099 1245.0212 -45.1661 -1753.6837 0.0000 11381.8053 7108.0342 32871.0605 295.5648 25763.0263 32931.3613 296.0746 PRESSURE: 189600 0 0 0 0 0 0 0 0 0 GPRESSURE: 189600 0 0 0 0 0 0 0 0 0 PRESSAVG: 189600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189600 0 0 0 0 0 0 0 0 0 ENERGY: 189600 3736.1062 6037.3829 5175.1284 1230.1089 -45.2499 -1808.7883 0.0000 11383.6784 7119.0045 32827.3711 296.0210 25708.3666 32893.5963 295.2424 PRESSURE: 189700 0 0 0 0 0 0 0 0 0 GPRESSURE: 189700 0 0 0 0 0 0 0 0 0 PRESSAVG: 189700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189700 0 0 0 0 0 0 0 0 0 ENERGY: 189700 3683.7466 5965.1764 5150.6213 1238.1685 -45.5074 -1746.4897 0.0000 11386.5030 7210.3069 32842.5256 299.8175 25632.2187 32906.7456 296.0731 PRESSURE: 189800 0 0 0 0 0 0 0 0 0 GPRESSURE: 189800 0 0 0 0 0 0 0 0 0 PRESSAVG: 189800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189800 0 0 0 0 0 0 0 0 0 ENERGY: 189800 3658.6823 6175.2496 5196.3928 1206.3001 -44.7423 -1734.7938 0.0000 11383.3991 7121.2954 32961.7832 296.1162 25840.4878 33022.4000 297.4210 PRESSURE: 189900 0 0 0 0 0 0 0 0 0 GPRESSURE: 189900 0 0 0 0 0 0 0 0 0 PRESSAVG: 189900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189900 0 0 0 0 0 0 0 0 0 ENERGY: 189900 3682.3915 6074.1620 5211.3032 1237.3726 -44.8329 -1810.6905 0.0000 11386.5488 7176.0067 32912.2613 298.3912 25736.2547 32979.6504 297.2833 PRESSURE: 190000 0 0 0 0 0 0 0 0 0 GPRESSURE: 190000 0 0 0 0 0 0 0 0 0 PRESSAVG: 190000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190000 0 0 0 0 0 0 0 0 0 TIMING: 190000 CPU: 3642.75, 0.0190963/step Wall: 3660.06, 0.0191921/step, 1.66331 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 3645.6788 6095.7711 5201.9712 1206.1541 -47.1771 -1773.5824 0.0000 11377.8043 7239.1251 32945.7452 301.0158 25706.6201 33010.6378 297.0344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 190100 0 0 0 0 0 0 0 0 0 GPRESSURE: 190100 0 0 0 0 0 0 0 0 0 PRESSAVG: 190100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190100 0 0 0 0 0 0 0 0 0 ENERGY: 190100 3710.8048 6066.2242 5153.4937 1228.7874 -47.0781 -1711.9290 0.0000 11376.2794 7134.9905 32911.5730 296.6857 25776.5825 32972.5988 296.6600 PRESSURE: 190200 0 0 0 0 0 0 0 0 0 GPRESSURE: 190200 0 0 0 0 0 0 0 0 0 PRESSAVG: 190200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190200 0 0 0 0 0 0 0 0 0 ENERGY: 190200 3733.0071 6079.6417 5205.6814 1218.7004 -46.9518 -1766.4289 0.0000 11375.6088 7130.2836 32929.5423 296.4900 25799.2588 32986.5311 296.8485 PRESSURE: 190300 0 0 0 0 0 0 0 0 0 GPRESSURE: 190300 0 0 0 0 0 0 0 0 0 PRESSAVG: 190300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190300 0 0 0 0 0 0 0 0 0 ENERGY: 190300 3712.8250 6147.5732 5137.5592 1218.3476 -47.8502 -1763.9107 0.0000 11386.3771 7162.9476 32953.8689 297.8482 25790.9213 33016.4079 297.9068 PRESSURE: 190400 0 0 0 0 0 0 0 0 0 GPRESSURE: 190400 0 0 0 0 0 0 0 0 0 PRESSAVG: 190400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190400 0 0 0 0 0 0 0 0 0 ENERGY: 190400 3757.2903 5980.7399 5183.0294 1251.9114 -47.3869 -1793.4519 0.0000 11394.2324 7182.7379 32909.1025 298.6711 25726.3646 32972.3169 297.0341 PRESSURE: 190500 0 0 0 0 0 0 0 0 0 GPRESSURE: 190500 0 0 0 0 0 0 0 0 0 PRESSAVG: 190500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190500 0 0 0 0 0 0 0 0 0 ENERGY: 190500 3737.9364 6027.1817 5221.7520 1252.9708 -46.5428 -1772.8247 0.0000 11391.4265 7150.3206 32962.2206 297.3232 25811.9000 33026.7183 296.7754 PRESSURE: 190600 0 0 0 0 0 0 0 0 0 GPRESSURE: 190600 0 0 0 0 0 0 0 0 0 PRESSAVG: 190600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190600 0 0 0 0 0 0 0 0 0 ENERGY: 190600 3656.6541 6095.6702 5225.6535 1238.3205 -47.3114 -1720.7017 0.0000 11390.4759 7213.6079 33052.3690 299.9548 25838.7611 33109.8409 298.7343 PRESSURE: 190700 0 0 0 0 0 0 0 0 0 GPRESSURE: 190700 0 0 0 0 0 0 0 0 0 PRESSAVG: 190700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190700 0 0 0 0 0 0 0 0 0 ENERGY: 190700 3642.6052 6185.8080 5157.0482 1187.7547 -46.5944 -1698.0909 0.0000 11388.7138 7195.4892 33012.7338 299.2014 25817.2446 33078.4170 299.1642 PRESSURE: 190800 0 0 0 0 0 0 0 0 0 GPRESSURE: 190800 0 0 0 0 0 0 0 0 0 PRESSAVG: 190800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190800 0 0 0 0 0 0 0 0 0 ENERGY: 190800 3670.9404 6056.0082 5194.7852 1228.7307 -47.0145 -1697.2886 0.0000 11394.8530 7211.4710 33012.4853 299.8659 25801.0144 33075.9272 299.6712 PRESSURE: 190900 0 0 0 0 0 0 0 0 0 GPRESSURE: 190900 0 0 0 0 0 0 0 0 0 PRESSAVG: 190900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190900 0 0 0 0 0 0 0 0 0 ENERGY: 190900 3734.0632 6134.3424 5185.2994 1225.2745 -46.7354 -1785.4073 0.0000 11391.8295 7235.7463 33074.4127 300.8753 25838.6663 33144.6479 299.9482 PRESSURE: 191000 0 0 0 0 0 0 0 0 0 GPRESSURE: 191000 0 0 0 0 0 0 0 0 0 PRESSAVG: 191000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191000 0 0 0 0 0 0 0 0 0 TIMING: 191000 CPU: 3661.8, 0.0190513/step Wall: 3679.18, 0.0191208/step, 1.65183 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 3760.5702 6093.4310 5233.1403 1196.9123 -44.4558 -1680.6603 0.0000 11392.8076 7158.5602 33110.3056 297.6658 25951.7454 33165.2152 301.0530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 191000 WRITING COORDINATES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191100 0 0 0 0 0 0 0 0 0 GPRESSURE: 191100 0 0 0 0 0 0 0 0 0 PRESSAVG: 191100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191100 0 0 0 0 0 0 0 0 0 ENERGY: 191100 3677.0226 6175.9697 5149.3166 1251.2996 -45.5369 -1745.1235 0.0000 11387.4278 7185.5935 33035.9693 298.7899 25850.3759 33092.6605 299.8953 PRESSURE: 191200 0 0 0 0 0 0 0 0 0 GPRESSURE: 191200 0 0 0 0 0 0 0 0 0 PRESSAVG: 191200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191200 0 0 0 0 0 0 0 0 0 ENERGY: 191200 3762.7488 6166.0208 5160.5806 1222.2144 -43.9318 -1760.0908 0.0000 11387.7309 7134.5816 33029.8544 296.6687 25895.2727 33089.8534 300.0621 PRESSURE: 191300 0 0 0 0 0 0 0 0 0 GPRESSURE: 191300 0 0 0 0 0 0 0 0 0 PRESSAVG: 191300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191300 0 0 0 0 0 0 0 0 0 ENERGY: 191300 3728.4616 6094.8823 5160.2475 1224.2543 -43.2107 -1719.0213 0.0000 11388.2429 7202.5438 33036.4004 299.4947 25833.8566 33092.2562 299.4576 PRESSURE: 191400 0 0 0 0 0 0 0 0 0 GPRESSURE: 191400 0 0 0 0 0 0 0 0 0 PRESSAVG: 191400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191400 0 0 0 0 0 0 0 0 0 ENERGY: 191400 3727.4143 6063.9833 5214.2188 1206.3791 -42.9809 -1736.9776 0.0000 11386.5133 7127.1115 32945.6618 296.3581 25818.5504 33006.9276 298.9837 PRESSURE: 191500 0 0 0 0 0 0 0 0 0 GPRESSURE: 191500 0 0 0 0 0 0 0 0 0 PRESSAVG: 191500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191500 0 0 0 0 0 0 0 0 0 ENERGY: 191500 3695.1043 6042.0533 5167.6754 1255.8294 -43.3187 -1734.4863 0.0000 11379.5348 7207.9360 32970.3283 299.7189 25762.3923 33028.6444 297.4279 PRESSURE: 191600 0 0 0 0 0 0 0 0 0 GPRESSURE: 191600 0 0 0 0 0 0 0 0 0 PRESSAVG: 191600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191600 0 0 0 0 0 0 0 0 0 ENERGY: 191600 3722.2410 6066.6130 5169.5815 1235.8396 -42.0115 -1751.0606 0.0000 11384.5618 7130.8170 32916.5820 296.5122 25785.7650 32978.4119 297.3027 PRESSURE: 191700 0 0 0 0 0 0 0 0 0 GPRESSURE: 191700 0 0 0 0 0 0 0 0 0 PRESSAVG: 191700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191700 0 0 0 0 0 0 0 0 0 ENERGY: 191700 3758.1453 6072.7869 5124.5793 1232.2997 -44.7025 -1820.5743 0.0000 11386.2263 7242.4495 32951.2102 301.1541 25708.7607 33014.7342 297.6962 PRESSURE: 191800 0 0 0 0 0 0 0 0 0 GPRESSURE: 191800 0 0 0 0 0 0 0 0 0 PRESSAVG: 191800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191800 0 0 0 0 0 0 0 0 0 ENERGY: 191800 3686.5824 6066.1096 5168.9908 1219.2482 -43.0703 -1740.2689 0.0000 11388.7748 7181.8923 32928.2591 298.6360 25746.3667 32981.2403 297.1370 PRESSURE: 191900 0 0 0 0 0 0 0 0 0 GPRESSURE: 191900 0 0 0 0 0 0 0 0 0 PRESSAVG: 191900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191900 0 0 0 0 0 0 0 0 0 ENERGY: 191900 3672.9077 6074.3051 5199.2203 1301.2529 -40.9944 -1779.6954 0.0000 11378.5530 7146.9653 32952.5144 297.1837 25805.5491 33014.4183 297.3821 PRESSURE: 192000 0 0 0 0 0 0 0 0 0 GPRESSURE: 192000 0 0 0 0 0 0 0 0 0 PRESSAVG: 192000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192000 0 0 0 0 0 0 0 0 0 TIMING: 192000 CPU: 3680.85, 0.0190541/step Wall: 3698.3, 0.0191192/step, 1.64638 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 3752.4517 6095.2318 5190.0560 1273.8610 -43.7228 -1805.5927 0.0000 11376.0319 7111.7123 32950.0292 295.7178 25838.3168 33010.4754 298.0986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 192000 WRITING COORDINATES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 192100 0 0 0 0 0 0 0 0 0 GPRESSURE: 192100 0 0 0 0 0 0 0 0 0 PRESSAVG: 192100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192100 0 0 0 0 0 0 0 0 0 ENERGY: 192100 3775.0614 6048.6139 5172.8260 1262.9174 -43.7809 -1791.8556 0.0000 11378.0219 7215.9155 33017.7197 300.0507 25801.8042 33082.3858 299.2359 PRESSURE: 192200 0 0 0 0 0 0 0 0 0 GPRESSURE: 192200 0 0 0 0 0 0 0 0 0 PRESSAVG: 192200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192200 0 0 0 0 0 0 0 0 0 ENERGY: 192200 3733.3054 6064.0109 5224.8031 1267.9401 -45.8500 -1706.9057 0.0000 11378.2267 7188.6339 33104.1642 298.9163 25915.5303 33166.6201 299.3611 LDB: ============= START OF LOAD BALANCING ============== 3704.19 LDB: ============== END OF LOAD BALANCING =============== 3704.2 LDB: =============== DONE WITH MIGRATION ================ 3704.2 PRESSURE: 192300 0 0 0 0 0 0 0 0 0 GPRESSURE: 192300 0 0 0 0 0 0 0 0 0 PRESSAVG: 192300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192300 0 0 0 0 0 0 0 0 0 ENERGY: 192300 3707.2815 6102.3263 5221.5821 1255.3534 -46.1111 -1718.0136 0.0000 11389.0745 7155.6857 33067.1788 297.5463 25911.4931 33125.2566 300.4559 LDB: ============= START OF LOAD BALANCING ============== 3706.13 LDB: ============== END OF LOAD BALANCING =============== 3706.13 LDB: =============== DONE WITH MIGRATION ================ 3706.13 PRESSURE: 192400 0 0 0 0 0 0 0 0 0 GPRESSURE: 192400 0 0 0 0 0 0 0 0 0 PRESSAVG: 192400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192400 0 0 0 0 0 0 0 0 0 ENERGY: 192400 3744.2496 6154.4055 5186.9709 1240.5768 -43.5379 -1797.6555 0.0000 11389.4386 7288.3581 33162.8062 303.0630 25874.4480 33230.6218 301.2197 PRESSURE: 192500 0 0 0 0 0 0 0 0 0 GPRESSURE: 192500 0 0 0 0 0 0 0 0 0 PRESSAVG: 192500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192500 0 0 0 0 0 0 0 0 0 ENERGY: 192500 3799.0838 6100.2294 5180.7440 1213.9131 -44.5810 -1719.6506 0.0000 11377.9635 7168.9404 33076.6427 298.0974 25907.7023 33139.2637 301.8120 PRESSURE: 192600 0 0 0 0 0 0 0 0 0 GPRESSURE: 192600 0 0 0 0 0 0 0 0 0 PRESSAVG: 192600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192600 0 0 0 0 0 0 0 0 0 ENERGY: 192600 3819.7486 6042.1014 5222.8235 1272.2145 -44.4209 -1740.6638 0.0000 11388.8672 7119.8337 33080.5040 296.0555 25960.6704 33139.6669 301.1366 PRESSURE: 192700 0 0 0 0 0 0 0 0 0 GPRESSURE: 192700 0 0 0 0 0 0 0 0 0 PRESSAVG: 192700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192700 0 0 0 0 0 0 0 0 0 ENERGY: 192700 3784.5846 6085.3484 5182.7758 1258.3642 -45.9791 -1692.3388 0.0000 11391.5244 7237.2287 33201.5081 300.9370 25964.2795 33263.8592 300.8165 PRESSURE: 192800 0 0 0 0 0 0 0 0 0 GPRESSURE: 192800 0 0 0 0 0 0 0 0 0 PRESSAVG: 192800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192800 0 0 0 0 0 0 0 0 0 ENERGY: 192800 3791.0715 6094.9173 5215.2598 1217.8360 -44.0691 -1712.1513 0.0000 11395.4196 7149.1639 33107.4478 297.2751 25958.2839 33163.4395 301.6750 PRESSURE: 192900 0 0 0 0 0 0 0 0 0 GPRESSURE: 192900 0 0 0 0 0 0 0 0 0 PRESSAVG: 192900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192900 0 0 0 0 0 0 0 0 0 ENERGY: 192900 3765.0042 6167.5634 5191.9773 1255.0521 -45.6506 -1739.3264 0.0000 11392.4130 7184.7628 33171.7957 298.7553 25987.0329 33227.5944 301.9753 PRESSURE: 193000 0 0 0 0 0 0 0 0 0 GPRESSURE: 193000 0 0 0 0 0 0 0 0 0 PRESSAVG: 193000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193000 0 0 0 0 0 0 0 0 0 TIMING: 193000 CPU: 3699.92, 0.0190711/step Wall: 3717.49, 0.0191872/step, 1.6469 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 3737.3883 6028.8516 5180.1975 1260.1365 -43.8098 -1751.4469 0.0000 11398.0210 7320.5007 33129.8390 304.3996 25809.3383 33193.9671 301.6399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 193000 WRITING COORDINATES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 193100 0 0 0 0 0 0 0 0 0 GPRESSURE: 193100 0 0 0 0 0 0 0 0 0 PRESSAVG: 193100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193100 0 0 0 0 0 0 0 0 0 ENERGY: 193100 3713.2697 6127.9745 5184.3201 1187.4328 -45.3388 -1718.5679 0.0000 11394.6950 7240.6598 33084.4453 301.0796 25843.7854 33142.3236 301.1233 PRESSURE: 193200 0 0 0 0 0 0 0 0 0 GPRESSURE: 193200 0 0 0 0 0 0 0 0 0 PRESSAVG: 193200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193200 0 0 0 0 0 0 0 0 0 ENERGY: 193200 3754.8430 6013.9210 5195.4252 1246.1924 -43.7523 -1765.2174 0.0000 11395.7570 7309.7533 33106.9221 303.9527 25797.1689 33171.4840 300.0849 PRESSURE: 193300 0 0 0 0 0 0 0 0 0 GPRESSURE: 193300 0 0 0 0 0 0 0 0 0 PRESSAVG: 193300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193300 0 0 0 0 0 0 0 0 0 ENERGY: 193300 3793.9086 6098.7566 5165.5444 1235.8573 -43.5650 -1804.2149 0.0000 11398.9263 7200.5192 33045.7327 299.4105 25845.2135 33113.8366 299.6263 PRESSURE: 193400 0 0 0 0 0 0 0 0 0 GPRESSURE: 193400 0 0 0 0 0 0 0 0 0 PRESSAVG: 193400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193400 0 0 0 0 0 0 0 0 0 ENERGY: 193400 3747.9248 6085.9770 5222.3299 1212.8629 -44.2700 -1786.5381 0.0000 11396.2197 7188.4555 33022.9615 298.9089 25834.5061 33089.6075 299.3036 PRESSURE: 193500 0 0 0 0 0 0 0 0 0 GPRESSURE: 193500 0 0 0 0 0 0 0 0 0 PRESSAVG: 193500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193500 0 0 0 0 0 0 0 0 0 ENERGY: 193500 3655.0865 6082.2885 5153.1644 1263.5093 -43.3070 -1655.3971 0.0000 11394.6732 7183.0103 33033.0280 298.6825 25850.0177 33093.6022 299.0224 PRESSURE: 193600 0 0 0 0 0 0 0 0 0 GPRESSURE: 193600 0 0 0 0 0 0 0 0 0 PRESSAVG: 193600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193600 0 0 0 0 0 0 0 0 0 ENERGY: 193600 3722.2499 6142.1683 5189.8646 1248.8830 -43.3819 -1753.2594 0.0000 11402.4334 7074.6446 32983.6026 294.1764 25908.9581 33045.1985 297.7263 PRESSURE: 193700 0 0 0 0 0 0 0 0 0 GPRESSURE: 193700 0 0 0 0 0 0 0 0 0 PRESSAVG: 193700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193700 0 0 0 0 0 0 0 0 0 ENERGY: 193700 3700.8825 6131.8894 5148.7898 1187.5744 -44.6934 -1765.9925 0.0000 11403.8771 7206.9584 32969.2857 299.6783 25762.3273 33035.1105 297.5382 PRESSURE: 193800 0 0 0 0 0 0 0 0 0 GPRESSURE: 193800 0 0 0 0 0 0 0 0 0 PRESSAVG: 193800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193800 0 0 0 0 0 0 0 0 0 ENERGY: 193800 3698.9602 6115.0786 5219.4449 1172.3908 -45.9405 -1723.0356 0.0000 11408.6316 7169.0779 33014.6080 298.1031 25845.5302 33085.8224 297.4578 PRESSURE: 193900 0 0 0 0 0 0 0 0 0 GPRESSURE: 193900 0 0 0 0 0 0 0 0 0 PRESSAVG: 193900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193900 0 0 0 0 0 0 0 0 0 ENERGY: 193900 3784.9117 6127.6335 5190.0301 1221.5845 -47.2119 -1777.7379 0.0000 11405.2483 7114.9346 33019.3929 295.8518 25904.4583 33083.4006 298.6972 PRESSURE: 194000 0 0 0 0 0 0 0 0 0 GPRESSURE: 194000 0 0 0 0 0 0 0 0 0 PRESSAVG: 194000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194000 0 0 0 0 0 0 0 0 0 TIMING: 194000 CPU: 3718.92, 0.0190012/step Wall: 3736.59, 0.0191012/step, 1.63421 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 3752.1263 6140.4521 5180.0261 1198.0354 -46.4120 -1798.1999 0.0000 11399.0712 7176.1311 33001.2303 298.3964 25825.0992 33061.2118 298.8044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 194000 WRITING COORDINATES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 194100 0 0 0 0 0 0 0 0 0 GPRESSURE: 194100 0 0 0 0 0 0 0 0 0 PRESSAVG: 194100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194100 0 0 0 0 0 0 0 0 0 ENERGY: 194100 3649.6151 6021.4060 5188.3647 1230.4827 -46.7969 -1701.8596 0.0000 11394.0982 7282.2829 33017.5931 302.8104 25735.3102 33079.9392 299.7115 PRESSURE: 194200 0 0 0 0 0 0 0 0 0 GPRESSURE: 194200 0 0 0 0 0 0 0 0 0 PRESSAVG: 194200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194200 0 0 0 0 0 0 0 0 0 ENERGY: 194200 3794.7472 6039.0852 5168.6299 1234.9656 -44.4626 -1753.0018 0.0000 11390.5092 7195.6920 33026.1647 299.2098 25830.4728 33091.0382 299.7489 PRESSURE: 194300 0 0 0 0 0 0 0 0 0 GPRESSURE: 194300 0 0 0 0 0 0 0 0 0 PRESSAVG: 194300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194300 0 0 0 0 0 0 0 0 0 ENERGY: 194300 3751.8763 6094.3955 5219.1973 1218.7814 -46.7946 -1762.7262 0.0000 11391.0968 7250.4705 33116.2970 301.4876 25865.8266 33176.8568 300.7055 PRESSURE: 194400 0 0 0 0 0 0 0 0 0 GPRESSURE: 194400 0 0 0 0 0 0 0 0 0 PRESSAVG: 194400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194400 0 0 0 0 0 0 0 0 0 ENERGY: 194400 3761.6691 5986.2557 5242.6454 1221.2915 -44.6019 -1718.9665 0.0000 11392.7875 7268.9654 33110.0463 302.2566 25841.0809 33172.3360 300.8432 PRESSURE: 194500 0 0 0 0 0 0 0 0 0 GPRESSURE: 194500 0 0 0 0 0 0 0 0 0 PRESSAVG: 194500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194500 0 0 0 0 0 0 0 0 0 ENERGY: 194500 3715.5591 6115.1106 5227.8031 1255.4107 -45.4047 -1766.9665 0.0000 11385.4878 7198.6452 33085.6453 299.3326 25887.0001 33150.2164 300.8496 PRESSURE: 194600 0 0 0 0 0 0 0 0 0 GPRESSURE: 194600 0 0 0 0 0 0 0 0 0 PRESSAVG: 194600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194600 0 0 0 0 0 0 0 0 0 ENERGY: 194600 3779.3895 6094.2404 5141.1192 1265.2543 -46.6114 -1737.7013 0.0000 11386.1433 7149.3506 33031.1846 297.2828 25881.8340 33082.6503 300.2170 PRESSURE: 194700 0 0 0 0 0 0 0 0 0 GPRESSURE: 194700 0 0 0 0 0 0 0 0 0 PRESSAVG: 194700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194700 0 0 0 0 0 0 0 0 0 ENERGY: 194700 3775.3033 6110.4347 5191.2313 1231.0899 -47.4105 -1739.9135 0.0000 11386.9409 7138.8540 33046.5301 296.8464 25907.6761 33103.7593 299.2861 PRESSURE: 194800 0 0 0 0 0 0 0 0 0 GPRESSURE: 194800 0 0 0 0 0 0 0 0 0 PRESSAVG: 194800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194800 0 0 0 0 0 0 0 0 0 ENERGY: 194800 3721.6511 6129.9536 5195.3838 1239.3181 -45.1614 -1756.7544 0.0000 11380.1195 7187.9100 33052.4203 298.8862 25864.5103 33112.1205 300.1467 PRESSURE: 194900 0 0 0 0 0 0 0 0 0 GPRESSURE: 194900 0 0 0 0 0 0 0 0 0 PRESSAVG: 194900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194900 0 0 0 0 0 0 0 0 0 ENERGY: 194900 3732.3078 6048.0337 5236.2394 1239.3796 -45.3813 -1754.5784 0.0000 11383.3137 7245.3151 33084.6295 301.2732 25839.3145 33146.2822 301.2640 PRESSURE: 195000 0 0 0 0 0 0 0 0 0 GPRESSURE: 195000 0 0 0 0 0 0 0 0 0 PRESSAVG: 195000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195000 0 0 0 0 0 0 0 0 0 TIMING: 195000 CPU: 3737.99, 0.0190659/step Wall: 3755.74, 0.0191466/step, 1.63278 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 3740.5166 6035.5814 5233.6849 1288.8190 -45.7666 -1794.8665 0.0000 11385.2526 7175.2593 33018.4808 298.3602 25843.2215 33080.8114 300.8751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195100 0 0 0 0 0 0 0 0 0 GPRESSURE: 195100 0 0 0 0 0 0 0 0 0 PRESSAVG: 195100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195100 0 0 0 0 0 0 0 0 0 ENERGY: 195100 3702.5845 6038.9761 5193.3718 1241.4031 -45.3699 -1740.8276 0.0000 11384.0388 7225.6914 32999.8682 300.4572 25774.1768 33056.9283 299.4850 PRESSURE: 195200 0 0 0 0 0 0 0 0 0 GPRESSURE: 195200 0 0 0 0 0 0 0 0 0 PRESSAVG: 195200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195200 0 0 0 0 0 0 0 0 0 ENERGY: 195200 3725.8913 6024.5293 5232.7131 1224.8048 -46.3581 -1718.5334 0.0000 11392.7264 7271.1527 33106.9260 302.3476 25835.7734 33165.5881 299.9803 PRESSURE: 195300 0 0 0 0 0 0 0 0 0 GPRESSURE: 195300 0 0 0 0 0 0 0 0 0 PRESSAVG: 195300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195300 0 0 0 0 0 0 0 0 0 ENERGY: 195300 3732.5691 6096.8310 5223.0632 1250.9288 -46.3738 -1726.9905 0.0000 11395.4331 7276.2990 33201.7599 302.5616 25925.4609 33265.6130 301.7065 PRESSURE: 195400 0 0 0 0 0 0 0 0 0 GPRESSURE: 195400 0 0 0 0 0 0 0 0 0 PRESSAVG: 195400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195400 0 0 0 0 0 0 0 0 0 ENERGY: 195400 3736.8601 6115.4899 5207.6102 1247.8777 -46.1408 -1714.9759 0.0000 11403.9592 7254.5589 33205.2392 301.6576 25950.6804 33265.4481 303.4005 PRESSURE: 195500 0 0 0 0 0 0 0 0 0 GPRESSURE: 195500 0 0 0 0 0 0 0 0 0 PRESSAVG: 195500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195500 0 0 0 0 0 0 0 0 0 ENERGY: 195500 3753.1344 6097.4501 5185.1335 1217.5507 -44.0754 -1709.9776 0.0000 11400.2133 7237.4367 33136.8657 300.9456 25899.4290 33190.9860 301.2309 PRESSURE: 195600 0 0 0 0 0 0 0 0 0 GPRESSURE: 195600 0 0 0 0 0 0 0 0 0 PRESSAVG: 195600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195600 0 0 0 0 0 0 0 0 0 ENERGY: 195600 3710.4409 6064.2853 5190.6904 1232.7218 -44.8946 -1681.9339 0.0000 11396.5983 7259.5208 33127.4290 301.8639 25867.9083 33184.9415 301.8417 PRESSURE: 195700 0 0 0 0 0 0 0 0 0 GPRESSURE: 195700 0 0 0 0 0 0 0 0 0 PRESSAVG: 195700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195700 0 0 0 0 0 0 0 0 0 ENERGY: 195700 3677.7961 6128.0300 5176.5490 1242.2067 -46.0651 -1702.3801 0.0000 11390.3262 7144.3713 33010.8341 297.0758 25866.4628 33070.2038 298.6571 PRESSURE: 195800 0 0 0 0 0 0 0 0 0 GPRESSURE: 195800 0 0 0 0 0 0 0 0 0 PRESSAVG: 195800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195800 0 0 0 0 0 0 0 0 0 ENERGY: 195800 3713.7231 6048.7220 5190.0862 1244.2279 -46.1080 -1698.6198 0.0000 11378.7800 7279.3337 33110.1452 302.6878 25830.8115 33181.5908 299.3303 PRESSURE: 195900 0 0 0 0 0 0 0 0 0 GPRESSURE: 195900 0 0 0 0 0 0 0 0 0 PRESSAVG: 195900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195900 0 0 0 0 0 0 0 0 0 ENERGY: 195900 3765.4442 6189.2430 5207.5557 1237.5898 -47.0665 -1756.0589 0.0000 11379.0959 7181.3219 33157.1252 298.6123 25975.8032 33211.7069 300.9418 PRESSURE: 196000 0 0 0 0 0 0 0 0 0 GPRESSURE: 196000 0 0 0 0 0 0 0 0 0 PRESSAVG: 196000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196000 0 0 0 0 0 0 0 0 0 TIMING: 196000 CPU: 3757.04, 0.0190479/step Wall: 3774.87, 0.0191296/step, 1.62602 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 3792.9860 6218.7454 5181.2883 1238.3257 -46.6978 -1745.3460 0.0000 11386.8373 7182.4876 33208.6263 298.6607 26026.1388 33265.6568 300.8754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 196000 WRITING COORDINATES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196100 0 0 0 0 0 0 0 0 0 GPRESSURE: 196100 0 0 0 0 0 0 0 0 0 PRESSAVG: 196100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196100 0 0 0 0 0 0 0 0 0 ENERGY: 196100 3752.3032 6138.5279 5181.7774 1262.2133 -46.8219 -1768.8878 0.0000 11385.9706 7283.5517 33188.6344 302.8632 25905.0828 33253.2803 301.8634 PRESSURE: 196200 0 0 0 0 0 0 0 0 0 GPRESSURE: 196200 0 0 0 0 0 0 0 0 0 PRESSAVG: 196200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196200 0 0 0 0 0 0 0 0 0 ENERGY: 196200 3715.3135 6073.6473 5218.9476 1228.7719 -46.8656 -1654.4684 0.0000 11386.3357 7236.4699 33158.1518 300.9054 25921.6820 33219.7666 301.1357 LDB: ============= START OF LOAD BALANCING ============== 3780.73 LDB: ============== END OF LOAD BALANCING =============== 3780.73 LDB: =============== DONE WITH MIGRATION ================ 3780.73 PRESSURE: 196300 0 0 0 0 0 0 0 0 0 GPRESSURE: 196300 0 0 0 0 0 0 0 0 0 PRESSAVG: 196300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196300 0 0 0 0 0 0 0 0 0 ENERGY: 196300 3709.0899 6140.1613 5208.9536 1191.9316 -48.1601 -1697.3631 0.0000 11393.2217 7208.1754 33106.0104 299.7289 25897.8350 33165.8303 301.6491 LDB: ============= START OF LOAD BALANCING ============== 3782.66 LDB: ============== END OF LOAD BALANCING =============== 3782.66 LDB: =============== DONE WITH MIGRATION ================ 3782.66 PRESSURE: 196400 0 0 0 0 0 0 0 0 0 GPRESSURE: 196400 0 0 0 0 0 0 0 0 0 PRESSAVG: 196400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196400 0 0 0 0 0 0 0 0 0 ENERGY: 196400 3732.2130 6153.5303 5215.5965 1249.5506 -47.2600 -1769.2639 0.0000 11402.6947 7181.1725 33118.2336 298.6060 25937.0611 33172.1969 300.9435 PRESSURE: 196500 0 0 0 0 0 0 0 0 0 GPRESSURE: 196500 0 0 0 0 0 0 0 0 0 PRESSAVG: 196500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196500 0 0 0 0 0 0 0 0 0 ENERGY: 196500 3742.5635 6076.3451 5195.4737 1214.4065 -46.6645 -1730.5529 0.0000 11392.9920 7229.5377 33074.1011 300.6172 25844.5634 33139.1632 300.7387 PRESSURE: 196600 0 0 0 0 0 0 0 0 0 GPRESSURE: 196600 0 0 0 0 0 0 0 0 0 PRESSAVG: 196600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196600 0 0 0 0 0 0 0 0 0 ENERGY: 196600 3835.6768 6123.2350 5150.8127 1279.9405 -45.7886 -1786.5203 0.0000 11385.3724 7091.8868 33034.6152 294.8934 25942.7285 33093.6713 299.6003 PRESSURE: 196700 0 0 0 0 0 0 0 0 0 GPRESSURE: 196700 0 0 0 0 0 0 0 0 0 PRESSAVG: 196700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196700 0 0 0 0 0 0 0 0 0 ENERGY: 196700 3741.7316 6153.6875 5201.0664 1231.2769 -46.3642 -1774.5872 0.0000 11374.3480 7088.1262 32969.2852 294.7370 25881.1590 33031.1493 298.6692 PRESSURE: 196800 0 0 0 0 0 0 0 0 0 GPRESSURE: 196800 0 0 0 0 0 0 0 0 0 PRESSAVG: 196800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196800 0 0 0 0 0 0 0 0 0 ENERGY: 196800 3716.6443 6108.4184 5141.2972 1209.3510 -48.3031 -1746.7085 0.0000 11375.8405 7198.1382 32954.6781 299.3115 25756.5399 33021.5018 298.1334 PRESSURE: 196900 0 0 0 0 0 0 0 0 0 GPRESSURE: 196900 0 0 0 0 0 0 0 0 0 PRESSAVG: 196900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196900 0 0 0 0 0 0 0 0 0 ENERGY: 196900 3712.6090 6106.8194 5171.4673 1234.7735 -45.5087 -1703.2170 0.0000 11382.5602 7193.6887 33053.1922 299.1265 25859.5035 33115.3439 298.8640 PRESSURE: 197000 0 0 0 0 0 0 0 0 0 GPRESSURE: 197000 0 0 0 0 0 0 0 0 0 PRESSAVG: 197000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197000 0 0 0 0 0 0 0 0 0 TIMING: 197000 CPU: 3776.23, 0.0191874/step Wall: 3794.15, 0.0192819/step, 1.63361 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 3744.8681 6103.9642 5242.3885 1241.8719 -47.5396 -1756.7277 0.0000 11384.0167 7178.0185 33090.8607 298.4749 25912.8421 33151.7438 300.0213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 197100 0 0 0 0 0 0 0 0 0 GPRESSURE: 197100 0 0 0 0 0 0 0 0 0 PRESSAVG: 197100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197100 0 0 0 0 0 0 0 0 0 ENERGY: 197100 3739.8146 6133.5473 5222.4343 1244.5083 -46.3254 -1819.5330 0.0000 11379.3287 7173.1297 33026.9046 298.2716 25853.7749 33087.1331 299.2449 PRESSURE: 197200 0 0 0 0 0 0 0 0 0 GPRESSURE: 197200 0 0 0 0 0 0 0 0 0 PRESSAVG: 197200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197200 0 0 0 0 0 0 0 0 0 ENERGY: 197200 3704.8603 6138.8931 5238.9529 1226.6715 -47.6459 -1757.5564 0.0000 11376.9315 7233.2987 33114.4058 300.7735 25881.1071 33177.8890 300.3266 PRESSURE: 197300 0 0 0 0 0 0 0 0 0 GPRESSURE: 197300 0 0 0 0 0 0 0 0 0 PRESSAVG: 197300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197300 0 0 0 0 0 0 0 0 0 ENERGY: 197300 3725.3714 6117.4376 5226.6855 1212.5085 -46.3558 -1732.8903 0.0000 11379.6749 7144.8696 33027.3014 297.0965 25882.4318 33080.9919 300.7369 PRESSURE: 197400 0 0 0 0 0 0 0 0 0 GPRESSURE: 197400 0 0 0 0 0 0 0 0 0 PRESSAVG: 197400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197400 0 0 0 0 0 0 0 0 0 ENERGY: 197400 3767.5123 6127.1673 5178.5886 1217.5849 -46.7088 -1748.7594 0.0000 11388.0299 7169.1113 33052.5260 298.1045 25883.4147 33111.5689 299.4839 PRESSURE: 197500 0 0 0 0 0 0 0 0 0 GPRESSURE: 197500 0 0 0 0 0 0 0 0 0 PRESSAVG: 197500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197500 0 0 0 0 0 0 0 0 0 ENERGY: 197500 3707.6756 6197.7678 5171.2247 1253.8200 -46.9990 -1788.8210 0.0000 11393.5711 7145.4003 33033.6396 297.1186 25888.2393 33096.0131 300.0633 PRESSURE: 197600 0 0 0 0 0 0 0 0 0 GPRESSURE: 197600 0 0 0 0 0 0 0 0 0 PRESSAVG: 197600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197600 0 0 0 0 0 0 0 0 0 ENERGY: 197600 3774.6747 6129.9455 5208.9608 1213.2760 -44.6648 -1749.3030 0.0000 11390.3585 7139.2030 33062.4508 296.8609 25923.2478 33117.2890 301.2366 PRESSURE: 197700 0 0 0 0 0 0 0 0 0 GPRESSURE: 197700 0 0 0 0 0 0 0 0 0 PRESSAVG: 197700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197700 0 0 0 0 0 0 0 0 0 ENERGY: 197700 3714.2165 6001.7503 5230.8728 1236.4730 -47.9586 -1711.6839 0.0000 11383.8243 7180.7908 32988.2852 298.5902 25807.4944 33051.3654 299.2835 PRESSURE: 197800 0 0 0 0 0 0 0 0 0 GPRESSURE: 197800 0 0 0 0 0 0 0 0 0 PRESSAVG: 197800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197800 0 0 0 0 0 0 0 0 0 ENERGY: 197800 3765.5257 6092.9922 5152.8985 1256.9845 -45.7182 -1756.9305 0.0000 11386.4938 7094.9561 32947.2021 295.0210 25852.2460 33010.2307 298.5343 PRESSURE: 197900 0 0 0 0 0 0 0 0 0 GPRESSURE: 197900 0 0 0 0 0 0 0 0 0 PRESSAVG: 197900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197900 0 0 0 0 0 0 0 0 0 ENERGY: 197900 3811.2405 6062.7703 5165.4341 1235.2721 -47.1876 -1723.2844 0.0000 11386.9634 7067.2266 32958.4350 293.8680 25891.2084 33015.6489 297.2702 PRESSURE: 198000 0 0 0 0 0 0 0 0 0 GPRESSURE: 198000 0 0 0 0 0 0 0 0 0 PRESSAVG: 198000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198000 0 0 0 0 0 0 0 0 0 TIMING: 198000 CPU: 3795.37, 0.0191486/step Wall: 3813.4, 0.0192461/step, 1.62522 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 3704.0473 6073.9584 5151.6285 1197.7286 -45.4757 -1766.8550 0.0000 11397.1013 7255.9437 32968.0771 301.7152 25712.1334 33035.6970 298.4748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 198000 WRITING COORDINATES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 198100 0 0 0 0 0 0 0 0 0 GPRESSURE: 198100 0 0 0 0 0 0 0 0 0 PRESSAVG: 198100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198100 0 0 0 0 0 0 0 0 0 ENERGY: 198100 3715.8542 5913.4846 5185.5599 1290.8716 -45.3347 -1739.0392 0.0000 11391.9977 7253.8096 32967.2038 301.6264 25713.3941 33027.6964 298.5303 PRESSURE: 198200 0 0 0 0 0 0 0 0 0 GPRESSURE: 198200 0 0 0 0 0 0 0 0 0 PRESSAVG: 198200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198200 0 0 0 0 0 0 0 0 0 ENERGY: 198200 3731.3757 6123.1866 5204.0732 1238.2969 -44.9098 -1795.8801 0.0000 11383.9038 7216.7681 33056.8144 300.0862 25840.0463 33117.3117 300.1882 PRESSURE: 198300 0 0 0 0 0 0 0 0 0 GPRESSURE: 198300 0 0 0 0 0 0 0 0 0 PRESSAVG: 198300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198300 0 0 0 0 0 0 0 0 0 ENERGY: 198300 3732.0855 6087.1319 5220.2017 1243.0685 -45.6628 -1724.9384 0.0000 11386.8187 7246.1359 33144.8410 301.3073 25898.7051 33207.2944 300.6064 PRESSURE: 198400 0 0 0 0 0 0 0 0 0 GPRESSURE: 198400 0 0 0 0 0 0 0 0 0 PRESSAVG: 198400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198400 0 0 0 0 0 0 0 0 0 ENERGY: 198400 3658.7014 6127.9341 5166.4923 1223.3894 -46.1912 -1734.5572 0.0000 11384.6415 7205.9663 32986.3766 299.6370 25780.4104 33050.4686 300.3017 PRESSURE: 198500 0 0 0 0 0 0 0 0 0 GPRESSURE: 198500 0 0 0 0 0 0 0 0 0 PRESSAVG: 198500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198500 0 0 0 0 0 0 0 0 0 ENERGY: 198500 3756.8659 6023.6163 5191.7468 1241.4995 -44.5154 -1761.3726 0.0000 11379.4435 7218.2462 33005.5304 300.1476 25787.2841 33073.2598 298.5954 PRESSURE: 198600 0 0 0 0 0 0 0 0 0 GPRESSURE: 198600 0 0 0 0 0 0 0 0 0 PRESSAVG: 198600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198600 0 0 0 0 0 0 0 0 0 ENERGY: 198600 3766.1987 6077.6027 5171.4234 1214.9462 -43.7742 -1770.2068 0.0000 11378.9385 7257.4248 33052.5533 301.7768 25795.1285 33112.7707 299.8861 PRESSURE: 198700 0 0 0 0 0 0 0 0 0 GPRESSURE: 198700 0 0 0 0 0 0 0 0 0 PRESSAVG: 198700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198700 0 0 0 0 0 0 0 0 0 ENERGY: 198700 3762.1071 6107.1914 5180.5882 1220.0777 -45.0979 -1763.2650 0.0000 11373.6716 7238.1218 33073.3949 300.9741 25835.2731 33136.5551 300.0671 PRESSURE: 198800 0 0 0 0 0 0 0 0 0 GPRESSURE: 198800 0 0 0 0 0 0 0 0 0 PRESSAVG: 198800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198800 0 0 0 0 0 0 0 0 0 ENERGY: 198800 3781.5863 6115.8780 5166.9408 1236.7720 -46.5638 -1732.3619 0.0000 11371.8755 7160.6226 33054.7494 297.7515 25894.1268 33107.3605 300.3002 PRESSURE: 198900 0 0 0 0 0 0 0 0 0 GPRESSURE: 198900 0 0 0 0 0 0 0 0 0 PRESSAVG: 198900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198900 0 0 0 0 0 0 0 0 0 ENERGY: 198900 3737.3317 6273.1673 5171.2031 1158.2916 -45.1072 -1752.0100 0.0000 11377.5377 7224.0077 33144.4219 300.3872 25920.4142 33202.0692 300.3179 PRESSURE: 199000 0 0 0 0 0 0 0 0 0 GPRESSURE: 199000 0 0 0 0 0 0 0 0 0 PRESSAVG: 199000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199000 0 0 0 0 0 0 0 0 0 TIMING: 199000 CPU: 3814.43, 0.0190531/step Wall: 3832.52, 0.0191248/step, 1.60967 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 3762.4622 6132.6168 5138.0132 1217.5906 -43.9121 -1714.1422 0.0000 11380.8764 7247.7551 33121.2600 301.3747 25873.5049 33191.0090 302.2038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 199000 WRITING COORDINATES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 199100 0 0 0 0 0 0 0 0 0 GPRESSURE: 199100 0 0 0 0 0 0 0 0 0 PRESSAVG: 199100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199100 0 0 0 0 0 0 0 0 0 ENERGY: 199100 3828.5713 6045.9557 5203.5739 1264.1774 -44.3084 -1772.9846 0.0000 11385.4925 7251.4646 33161.9423 301.5289 25910.4777 33222.0497 302.0275 PRESSURE: 199200 0 0 0 0 0 0 0 0 0 GPRESSURE: 199200 0 0 0 0 0 0 0 0 0 PRESSAVG: 199200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199200 0 0 0 0 0 0 0 0 0 ENERGY: 199200 3766.5839 6158.8764 5201.3157 1216.0943 -44.4941 -1744.4497 0.0000 11381.8447 7278.6414 33214.4126 302.6590 25935.7712 33275.9196 302.0504 PRESSURE: 199300 0 0 0 0 0 0 0 0 0 GPRESSURE: 199300 0 0 0 0 0 0 0 0 0 PRESSAVG: 199300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199300 0 0 0 0 0 0 0 0 0 ENERGY: 199300 3744.3279 6126.0913 5216.0463 1222.2670 -44.1412 -1718.1763 0.0000 11382.7154 7339.0514 33268.1818 305.1709 25929.1304 33335.6262 302.2902 PRESSURE: 199400 0 0 0 0 0 0 0 0 0 GPRESSURE: 199400 0 0 0 0 0 0 0 0 0 PRESSAVG: 199400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199400 0 0 0 0 0 0 0 0 0 ENERGY: 199400 3770.7517 6247.7809 5132.6789 1241.1479 -43.2385 -1770.8520 0.0000 11381.2808 7285.7572 33245.3069 302.9549 25959.5497 33312.4696 304.5095 PRESSURE: 199500 0 0 0 0 0 0 0 0 0 GPRESSURE: 199500 0 0 0 0 0 0 0 0 0 PRESSAVG: 199500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199500 0 0 0 0 0 0 0 0 0 ENERGY: 199500 3752.7557 6165.2149 5167.0299 1232.5753 -44.4186 -1758.1795 0.0000 11369.5434 7254.7901 33139.3113 301.6672 25884.5212 33202.0280 303.9318 PRESSURE: 199600 0 0 0 0 0 0 0 0 0 GPRESSURE: 199600 0 0 0 0 0 0 0 0 0 PRESSAVG: 199600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199600 0 0 0 0 0 0 0 0 0 ENERGY: 199600 3758.1770 6074.0472 5219.5777 1271.1378 -44.1683 -1698.3963 0.0000 11373.2517 7264.4886 33218.1155 302.0705 25953.6269 33283.0352 303.0486 PRESSURE: 199700 0 0 0 0 0 0 0 0 0 GPRESSURE: 199700 0 0 0 0 0 0 0 0 0 PRESSAVG: 199700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199700 0 0 0 0 0 0 0 0 0 ENERGY: 199700 3791.1637 6213.8114 5153.1527 1242.7657 -44.6891 -1750.0635 0.0000 11376.6918 7161.7109 33144.5436 297.7968 25982.8327 33204.0535 301.3302 PRESSURE: 199800 0 0 0 0 0 0 0 0 0 GPRESSURE: 199800 0 0 0 0 0 0 0 0 0 PRESSAVG: 199800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199800 0 0 0 0 0 0 0 0 0 ENERGY: 199800 3754.0563 6121.2157 5190.9185 1255.7793 -44.7011 -1752.5842 0.0000 11369.3629 7282.3939 33176.4414 302.8150 25894.0475 33236.8302 302.5303 PRESSURE: 199900 0 0 0 0 0 0 0 0 0 GPRESSURE: 199900 0 0 0 0 0 0 0 0 0 PRESSAVG: 199900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199900 0 0 0 0 0 0 0 0 0 ENERGY: 199900 3818.5585 6154.4621 5183.9900 1249.4553 -45.7602 -1805.4128 0.0000 11371.6891 7282.9779 33209.9597 302.8393 25926.9819 33269.4059 302.6689 PRESSURE: 200000 0 0 0 0 0 0 0 0 0 GPRESSURE: 200000 0 0 0 0 0 0 0 0 0 PRESSAVG: 200000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200000 0 0 0 0 0 0 0 0 0 TIMING: 200000 CPU: 3833.51, 0.01908/step Wall: 3851.67, 0.0191478/step, 1.60628 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 3809.7535 6153.7124 5150.2457 1285.9564 -44.5308 -1756.3212 0.0000 11372.9950 7206.7179 33178.5290 299.6683 25971.8110 33235.5153 302.6694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 200100 0 0 0 0 0 0 0 0 0 GPRESSURE: 200100 0 0 0 0 0 0 0 0 0 PRESSAVG: 200100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200100 0 0 0 0 0 0 0 0 0 ENERGY: 200100 3715.0122 6187.1007 5153.3475 1231.5718 -45.8147 -1737.4225 0.0000 11377.7030 7292.6787 33174.1768 303.2427 25881.4981 33234.3502 304.0368 PRESSURE: 200200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200200 0 0 0 0 0 0 0 0 0 ENERGY: 200200 3785.0298 6179.5758 5176.0249 1210.6478 -44.9910 -1764.8385 0.0000 11375.3398 7215.7865 33132.5753 300.0454 25916.7887 33196.3555 301.9750 LDB: ============= START OF LOAD BALANCING ============== 3857.53 LDB: ============== END OF LOAD BALANCING =============== 3857.54 LDB: =============== DONE WITH MIGRATION ================ 3857.54 PRESSURE: 200300 0 0 0 0 0 0 0 0 0 GPRESSURE: 200300 0 0 0 0 0 0 0 0 0 PRESSAVG: 200300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200300 0 0 0 0 0 0 0 0 0 ENERGY: 200300 3821.0729 6033.3202 5191.3996 1271.6479 -44.6307 -1792.8517 0.0000 11377.7621 7207.7339 33065.4543 299.7105 25857.7204 33124.3799 300.7066 LDB: ============= START OF LOAD BALANCING ============== 3859.46 LDB: ============== END OF LOAD BALANCING =============== 3859.46 LDB: =============== DONE WITH MIGRATION ================ 3859.46 PRESSURE: 200400 0 0 0 0 0 0 0 0 0 GPRESSURE: 200400 0 0 0 0 0 0 0 0 0 PRESSAVG: 200400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200400 0 0 0 0 0 0 0 0 0 ENERGY: 200400 3756.2934 6076.4551 5151.9602 1230.5903 -45.0901 -1767.4125 0.0000 11380.4480 7215.5358 32998.7800 300.0349 25783.2442 33063.4650 299.4115 PRESSURE: 200500 0 0 0 0 0 0 0 0 0 GPRESSURE: 200500 0 0 0 0 0 0 0 0 0 PRESSAVG: 200500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200500 0 0 0 0 0 0 0 0 0 ENERGY: 200500 3712.1299 6007.4305 5170.7781 1250.2241 -46.2201 -1749.1658 0.0000 11387.0267 7211.8492 32944.0527 299.8816 25732.2035 33006.9901 298.5630 PRESSURE: 200600 0 0 0 0 0 0 0 0 0 GPRESSURE: 200600 0 0 0 0 0 0 0 0 0 PRESSAVG: 200600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200600 0 0 0 0 0 0 0 0 0 ENERGY: 200600 3721.0018 6186.7833 5177.3261 1261.8648 -47.2249 -1798.8637 0.0000 11382.8565 7097.4379 32981.1817 295.1242 25883.7438 33042.2826 298.3458 PRESSURE: 200700 0 0 0 0 0 0 0 0 0 GPRESSURE: 200700 0 0 0 0 0 0 0 0 0 PRESSAVG: 200700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200700 0 0 0 0 0 0 0 0 0 ENERGY: 200700 3719.6530 6060.7321 5181.2198 1244.9931 -46.3730 -1788.4838 0.0000 11381.8328 7249.4606 33003.0345 301.4456 25753.5739 33067.1872 298.4676 PRESSURE: 200800 0 0 0 0 0 0 0 0 0 GPRESSURE: 200800 0 0 0 0 0 0 0 0 0 PRESSAVG: 200800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200800 0 0 0 0 0 0 0 0 0 ENERGY: 200800 3740.5864 6054.1990 5209.4108 1231.3084 -46.9275 -1750.5325 0.0000 11381.9237 7225.4992 33045.4676 300.4492 25819.9684 33103.5567 299.3592 PRESSURE: 200900 0 0 0 0 0 0 0 0 0 GPRESSURE: 200900 0 0 0 0 0 0 0 0 0 PRESSAVG: 200900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200900 0 0 0 0 0 0 0 0 0 ENERGY: 200900 3744.1327 6119.9192 5169.0201 1244.9685 -47.8752 -1716.4214 0.0000 11378.3236 7118.8247 33010.8922 296.0135 25892.0675 33073.9757 298.1866 PRESSURE: 201000 0 0 0 0 0 0 0 0 0 GPRESSURE: 201000 0 0 0 0 0 0 0 0 0 PRESSAVG: 201000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201000 0 0 0 0 0 0 0 0 0 TIMING: 201000 CPU: 3852.56, 0.0190504/step Wall: 3870.84, 0.0191705/step, 1.60287 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 3747.8119 6133.6975 5183.4481 1213.8043 -48.4815 -1765.6091 0.0000 11378.9350 7239.1801 33082.7864 301.0181 25843.6063 33144.6096 300.2560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 201100 0 0 0 0 0 0 0 0 0 GPRESSURE: 201100 0 0 0 0 0 0 0 0 0 PRESSAVG: 201100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201100 0 0 0 0 0 0 0 0 0 ENERGY: 201100 3740.4972 6175.7075 5173.8694 1247.6633 -47.8651 -1774.1131 0.0000 11381.2553 7166.4278 33063.4423 297.9929 25897.0145 33122.5396 299.8472 PRESSURE: 201200 0 0 0 0 0 0 0 0 0 GPRESSURE: 201200 0 0 0 0 0 0 0 0 0 PRESSAVG: 201200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201200 0 0 0 0 0 0 0 0 0 ENERGY: 201200 3694.1164 6118.7078 5233.5716 1209.6264 -47.4016 -1726.9616 0.0000 11369.9449 7202.9681 33054.5719 299.5123 25851.6039 33118.5018 299.3314 PRESSURE: 201300 0 0 0 0 0 0 0 0 0 GPRESSURE: 201300 0 0 0 0 0 0 0 0 0 PRESSAVG: 201300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201300 0 0 0 0 0 0 0 0 0 ENERGY: 201300 3752.4646 6077.5478 5160.6792 1236.2351 -46.6151 -1743.5167 0.0000 11362.1491 7245.5435 33044.4875 301.2827 25798.9440 33106.3571 299.8150 PRESSURE: 201400 0 0 0 0 0 0 0 0 0 GPRESSURE: 201400 0 0 0 0 0 0 0 0 0 PRESSAVG: 201400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201400 0 0 0 0 0 0 0 0 0 ENERGY: 201400 3702.1790 6180.6098 5217.4270 1209.0931 -47.0668 -1790.8046 0.0000 11364.8484 7162.0443 32998.3302 297.8107 25836.2859 33060.4552 299.0900 PRESSURE: 201500 0 0 0 0 0 0 0 0 0 GPRESSURE: 201500 0 0 0 0 0 0 0 0 0 PRESSAVG: 201500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201500 0 0 0 0 0 0 0 0 0 ENERGY: 201500 3756.5081 6137.6692 5192.1921 1258.5460 -48.4848 -1784.6228 0.0000 11366.5224 7170.0731 33048.4031 298.1445 25878.3300 33109.6817 299.0669 PRESSURE: 201600 0 0 0 0 0 0 0 0 0 GPRESSURE: 201600 0 0 0 0 0 0 0 0 0 PRESSAVG: 201600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201600 0 0 0 0 0 0 0 0 0 ENERGY: 201600 3741.1967 6128.6656 5188.7540 1214.5417 -48.1747 -1764.7151 0.0000 11368.5921 7292.1958 33121.0563 303.2226 25828.8604 33183.3888 300.4056 PRESSURE: 201700 0 0 0 0 0 0 0 0 0 GPRESSURE: 201700 0 0 0 0 0 0 0 0 0 PRESSAVG: 201700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201700 0 0 0 0 0 0 0 0 0 ENERGY: 201700 3729.8826 6201.5230 5162.5666 1226.1157 -46.9615 -1769.7408 0.0000 11364.9228 7199.9949 33068.3032 299.3887 25868.3083 33128.5534 301.4194 PRESSURE: 201800 0 0 0 0 0 0 0 0 0 GPRESSURE: 201800 0 0 0 0 0 0 0 0 0 PRESSAVG: 201800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201800 0 0 0 0 0 0 0 0 0 ENERGY: 201800 3739.1493 6202.1441 5204.9885 1237.9017 -45.6631 -1798.1856 0.0000 11371.1615 7222.5839 33134.0803 300.3280 25911.4964 33195.7053 301.3671 PRESSURE: 201900 0 0 0 0 0 0 0 0 0 GPRESSURE: 201900 0 0 0 0 0 0 0 0 0 PRESSAVG: 201900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201900 0 0 0 0 0 0 0 0 0 ENERGY: 201900 3791.2406 6058.7877 5235.2939 1232.8405 -47.0136 -1768.3727 0.0000 11370.6750 7222.6462 33096.0976 300.3306 25873.4514 33157.9441 300.6708 PRESSURE: 202000 0 0 0 0 0 0 0 0 0 GPRESSURE: 202000 0 0 0 0 0 0 0 0 0 PRESSAVG: 202000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202000 0 0 0 0 0 0 0 0 0 TIMING: 202000 CPU: 3871.79, 0.0192299/step Wall: 3890.14, 0.0193028/step, 1.60857 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 3760.8244 6070.3353 5166.4345 1218.3207 -45.2456 -1710.8473 0.0000 11376.2604 7218.4163 33054.4987 300.1547 25836.0824 33113.1240 301.8150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 202000 WRITING COORDINATES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 202100 0 0 0 0 0 0 0 0 0 GPRESSURE: 202100 0 0 0 0 0 0 0 0 0 PRESSAVG: 202100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202100 0 0 0 0 0 0 0 0 0 ENERGY: 202100 3741.8195 5985.4422 5210.8344 1243.8047 -45.6797 -1769.5364 0.0000 11369.6471 7146.0666 32882.3985 297.1463 25736.3319 32950.8735 298.3246 PRESSURE: 202200 0 0 0 0 0 0 0 0 0 GPRESSURE: 202200 0 0 0 0 0 0 0 0 0 PRESSAVG: 202200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202200 0 0 0 0 0 0 0 0 0 ENERGY: 202200 3721.1531 6059.7017 5153.9687 1226.7327 -45.8798 -1760.9640 0.0000 11372.5642 7084.4380 32811.7145 294.5837 25727.2765 32873.2381 295.7739 PRESSURE: 202300 0 0 0 0 0 0 0 0 0 GPRESSURE: 202300 0 0 0 0 0 0 0 0 0 PRESSAVG: 202300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202300 0 0 0 0 0 0 0 0 0 ENERGY: 202300 3729.0314 6155.4831 5140.0261 1190.2045 -44.8919 -1751.8628 0.0000 11375.1300 7133.6170 32926.7376 296.6286 25793.1205 32987.5095 297.5571 PRESSURE: 202400 0 0 0 0 0 0 0 0 0 GPRESSURE: 202400 0 0 0 0 0 0 0 0 0 PRESSAVG: 202400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202400 0 0 0 0 0 0 0 0 0 ENERGY: 202400 3797.1124 6055.7563 5192.8184 1233.9949 -45.9476 -1780.3341 0.0000 11371.5870 7102.1887 32927.1759 295.3218 25824.9871 32987.9656 296.9344 PRESSURE: 202500 0 0 0 0 0 0 0 0 0 GPRESSURE: 202500 0 0 0 0 0 0 0 0 0 PRESSAVG: 202500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202500 0 0 0 0 0 0 0 0 0 ENERGY: 202500 3683.8735 6089.8497 5200.5365 1227.9966 -47.4395 -1779.6821 0.0000 11373.0424 7110.1502 32858.3274 295.6528 25748.1772 32922.9179 296.9655 PRESSURE: 202600 0 0 0 0 0 0 0 0 0 GPRESSURE: 202600 0 0 0 0 0 0 0 0 0 PRESSAVG: 202600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202600 0 0 0 0 0 0 0 0 0 ENERGY: 202600 3716.1851 6062.5828 5199.9963 1224.6272 -47.7099 -1740.7687 0.0000 11366.3656 7105.9253 32887.2038 295.4771 25781.2785 32943.8672 296.9454 PRESSURE: 202700 0 0 0 0 0 0 0 0 0 GPRESSURE: 202700 0 0 0 0 0 0 0 0 0 PRESSAVG: 202700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202700 0 0 0 0 0 0 0 0 0 ENERGY: 202700 3778.8710 6137.8094 5133.6772 1241.4396 -45.7478 -1760.9587 0.0000 11353.4521 7125.9386 32964.4815 296.3093 25838.5429 33022.8535 298.9580 PRESSURE: 202800 0 0 0 0 0 0 0 0 0 GPRESSURE: 202800 0 0 0 0 0 0 0 0 0 PRESSAVG: 202800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202800 0 0 0 0 0 0 0 0 0 ENERGY: 202800 3720.5159 6032.7302 5140.1486 1231.2205 -46.8720 -1747.0551 0.0000 11348.8132 7222.9407 32902.4420 300.3428 25679.5013 32971.2830 299.1361 PRESSURE: 202900 0 0 0 0 0 0 0 0 0 GPRESSURE: 202900 0 0 0 0 0 0 0 0 0 PRESSAVG: 202900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202900 0 0 0 0 0 0 0 0 0 ENERGY: 202900 3680.0754 6080.3222 5132.3025 1279.3537 -47.4608 -1774.8678 0.0000 11353.3063 7168.3402 32871.3717 298.0725 25703.0315 32935.5545 298.3645 PRESSURE: 203000 0 0 0 0 0 0 0 0 0 GPRESSURE: 203000 0 0 0 0 0 0 0 0 0 PRESSAVG: 203000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203000 0 0 0 0 0 0 0 0 0 TIMING: 203000 CPU: 3890.94, 0.0191553/step Wall: 3909.37, 0.0192317/step, 1.5973 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 203000 3741.1813 6020.6591 5157.4988 1248.8498 -46.4600 -1742.4596 0.0000 11355.8859 7269.7476 33004.9029 302.2892 25735.1553 33069.5095 297.8544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 203000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 203000 WRITING COORDINATES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 203100 0 0 0 0 0 0 0 0 0 GPRESSURE: 203100 0 0 0 0 0 0 0 0 0 PRESSAVG: 203100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203100 0 0 0 0 0 0 0 0 0 ENERGY: 203100 3762.1869 6083.4389 5171.6248 1240.6565 -43.8793 -1769.3729 0.0000 11375.1324 7120.7483 32940.5356 296.0935 25819.7873 33007.9694 299.2257 PRESSURE: 203200 0 0 0 0 0 0 0 0 0 GPRESSURE: 203200 0 0 0 0 0 0 0 0 0 PRESSAVG: 203200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203200 0 0 0 0 0 0 0 0 0 ENERGY: 203200 3656.9170 6144.9479 5158.7464 1185.5771 -42.3329 -1722.2257 0.0000 11368.2086 7236.6257 32986.4641 300.9119 25749.8384 33051.4149 297.7875 PRESSURE: 203300 0 0 0 0 0 0 0 0 0 GPRESSURE: 203300 0 0 0 0 0 0 0 0 0 PRESSAVG: 203300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203300 0 0 0 0 0 0 0 0 0 ENERGY: 203300 3730.0384 6092.4044 5191.8846 1223.8485 -43.4741 -1741.0498 0.0000 11366.9626 7198.6688 33019.2834 299.3336 25820.6146 33077.2949 299.1651 PRESSURE: 203400 0 0 0 0 0 0 0 0 0 GPRESSURE: 203400 0 0 0 0 0 0 0 0 0 PRESSAVG: 203400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203400 0 0 0 0 0 0 0 0 0 ENERGY: 203400 3679.4071 6140.6431 5178.8222 1221.8443 -42.6058 -1699.1176 0.0000 11361.0937 7183.9736 33024.0606 298.7225 25840.0870 33083.2303 299.4682 PRESSURE: 203500 0 0 0 0 0 0 0 0 0 GPRESSURE: 203500 0 0 0 0 0 0 0 0 0 PRESSAVG: 203500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203500 0 0 0 0 0 0 0 0 0 ENERGY: 203500 3722.7749 6150.0553 5208.8523 1200.0802 -43.6951 -1737.6312 0.0000 11356.0187 7157.6371 33014.0922 297.6274 25856.4551 33072.7609 299.3094 PRESSURE: 203600 0 0 0 0 0 0 0 0 0 GPRESSURE: 203600 0 0 0 0 0 0 0 0 0 PRESSAVG: 203600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203600 0 0 0 0 0 0 0 0 0 ENERGY: 203600 3722.8502 5990.7425 5217.0921 1260.7842 -44.0485 -1732.3550 0.0000 11355.7669 7254.6649 33025.4974 301.6620 25770.8325 33086.4822 299.7308 PRESSURE: 203700 0 0 0 0 0 0 0 0 0 GPRESSURE: 203700 0 0 0 0 0 0 0 0 0 PRESSAVG: 203700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203700 0 0 0 0 0 0 0 0 0 ENERGY: 203700 3784.6194 6042.7600 5187.1748 1215.5307 -44.4577 -1748.4451 0.0000 11362.3582 7150.4534 32949.9938 297.3287 25799.5404 33011.9354 298.1775 PRESSURE: 203800 0 0 0 0 0 0 0 0 0 GPRESSURE: 203800 0 0 0 0 0 0 0 0 0 PRESSAVG: 203800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203800 0 0 0 0 0 0 0 0 0 ENERGY: 203800 3732.4760 6075.6187 5170.8478 1263.4287 -44.5397 -1743.1145 0.0000 11359.5865 7179.5195 32993.8231 298.5373 25814.3036 33051.9477 298.3223 PRESSURE: 203900 0 0 0 0 0 0 0 0 0 GPRESSURE: 203900 0 0 0 0 0 0 0 0 0 PRESSAVG: 203900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203900 0 0 0 0 0 0 0 0 0 ENERGY: 203900 3724.1526 6063.1269 5189.8331 1243.5794 -44.7650 -1754.5121 0.0000 11359.8045 7150.2666 32931.4860 297.3209 25781.2194 32992.4265 298.3590 PRESSURE: 204000 0 0 0 0 0 0 0 0 0 GPRESSURE: 204000 0 0 0 0 0 0 0 0 0 PRESSAVG: 204000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204000 0 0 0 0 0 0 0 0 0 TIMING: 204000 CPU: 3909.99, 0.0190477/step Wall: 3928.49, 0.0191184/step, 1.58258 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 204000 3768.9122 6068.1732 5178.2246 1187.1260 -45.0341 -1778.6285 0.0000 11368.0525 7224.2753 32971.1012 300.3983 25746.8259 33032.3933 298.5361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 204000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 204000 WRITING COORDINATES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 204100 0 0 0 0 0 0 0 0 0 GPRESSURE: 204100 0 0 0 0 0 0 0 0 0 PRESSAVG: 204100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204100 0 0 0 0 0 0 0 0 0 ENERGY: 204100 3850.0388 6162.5137 5204.3254 1178.6181 -45.2002 -1794.9836 0.0000 11367.1991 7139.6118 33062.1230 296.8779 25922.5112 33126.1304 300.3593 PRESSURE: 204200 0 0 0 0 0 0 0 0 0 GPRESSURE: 204200 0 0 0 0 0 0 0 0 0 PRESSAVG: 204200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204200 0 0 0 0 0 0 0 0 0 ENERGY: 204200 3723.1912 6095.0897 5161.5529 1210.4202 -44.7160 -1744.1517 0.0000 11360.5898 7233.3067 32995.2828 300.7739 25761.9760 33057.7755 300.2680 LDB: ============= START OF LOAD BALANCING ============== 3934.38 LDB: ============== END OF LOAD BALANCING =============== 3934.39 LDB: =============== DONE WITH MIGRATION ================ 3934.39 PRESSURE: 204300 0 0 0 0 0 0 0 0 0 GPRESSURE: 204300 0 0 0 0 0 0 0 0 0 PRESSAVG: 204300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204300 0 0 0 0 0 0 0 0 0 ENERGY: 204300 3762.2526 6024.9635 5150.7677 1242.1931 -45.5247 -1735.1618 0.0000 11365.9282 7142.2175 32907.6360 296.9862 25765.4186 32970.8943 298.2531 LDB: ============= START OF LOAD BALANCING ============== 3936.32 LDB: ============== END OF LOAD BALANCING =============== 3936.32 LDB: =============== DONE WITH MIGRATION ================ 3936.32 PRESSURE: 204400 0 0 0 0 0 0 0 0 0 GPRESSURE: 204400 0 0 0 0 0 0 0 0 0 PRESSAVG: 204400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204400 0 0 0 0 0 0 0 0 0 ENERGY: 204400 3610.7164 6092.6679 5189.2753 1225.9422 -45.5706 -1754.7444 0.0000 11370.5941 7188.3750 32877.2560 298.9055 25688.8811 32940.2966 297.0269 PRESSURE: 204500 0 0 0 0 0 0 0 0 0 GPRESSURE: 204500 0 0 0 0 0 0 0 0 0 PRESSAVG: 204500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204500 0 0 0 0 0 0 0 0 0 ENERGY: 204500 3646.5939 6028.0083 5169.0452 1263.8479 -46.4978 -1728.8287 0.0000 11373.1259 7238.0015 32943.2962 300.9691 25705.2948 33007.2721 297.4802 PRESSURE: 204600 0 0 0 0 0 0 0 0 0 GPRESSURE: 204600 0 0 0 0 0 0 0 0 0 PRESSAVG: 204600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204600 0 0 0 0 0 0 0 0 0 ENERGY: 204600 3680.4849 6110.1980 5186.4531 1248.2048 -46.0435 -1806.9616 0.0000 11368.6306 7196.4018 32937.3683 299.2393 25740.9664 33005.1840 299.7320 PRESSURE: 204700 0 0 0 0 0 0 0 0 0 GPRESSURE: 204700 0 0 0 0 0 0 0 0 0 PRESSAVG: 204700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204700 0 0 0 0 0 0 0 0 0 ENERGY: 204700 3767.3983 6103.4051 5177.3125 1225.4899 -44.1352 -1796.4321 0.0000 11370.8243 7189.9176 32993.7804 298.9697 25803.8628 33051.9848 300.9739 PRESSURE: 204800 0 0 0 0 0 0 0 0 0 GPRESSURE: 204800 0 0 0 0 0 0 0 0 0 PRESSAVG: 204800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204800 0 0 0 0 0 0 0 0 0 ENERGY: 204800 3705.0019 6070.5731 5200.2654 1269.0908 -45.9128 -1803.1003 0.0000 11375.5245 7233.9283 33005.3709 300.7997 25771.4426 33066.7140 299.6644 PRESSURE: 204900 0 0 0 0 0 0 0 0 0 GPRESSURE: 204900 0 0 0 0 0 0 0 0 0 PRESSAVG: 204900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204900 0 0 0 0 0 0 0 0 0 ENERGY: 204900 3793.8761 6005.6901 5184.0838 1254.1900 -47.3572 -1673.0775 0.0000 11372.8104 7238.1256 33128.3411 300.9743 25890.2156 33190.8037 300.6133 PRESSURE: 205000 0 0 0 0 0 0 0 0 0 GPRESSURE: 205000 0 0 0 0 0 0 0 0 0 PRESSAVG: 205000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205000 0 0 0 0 0 0 0 0 0 TIMING: 205000 CPU: 3929.07, 0.0190771/step Wall: 3947.69, 0.0191929/step, 1.58342 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 205000 3726.1734 6229.7204 5211.6192 1212.3254 -47.9529 -1758.2006 0.0000 11373.0482 7209.5823 33156.3153 299.7874 25946.7330 33220.5764 302.5419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 205100 0 0 0 0 0 0 0 0 0 GPRESSURE: 205100 0 0 0 0 0 0 0 0 0 PRESSAVG: 205100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205100 0 0 0 0 0 0 0 0 0 ENERGY: 205100 3783.0625 6084.7100 5234.0924 1228.4142 -47.9309 -1776.9375 0.0000 11379.8548 7280.0550 33165.3205 302.7178 25885.2655 33231.0803 302.2628 PRESSURE: 205200 0 0 0 0 0 0 0 0 0 GPRESSURE: 205200 0 0 0 0 0 0 0 0 0 PRESSAVG: 205200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205200 0 0 0 0 0 0 0 0 0 ENERGY: 205200 3742.3712 6100.0718 5174.9312 1217.7195 -46.7687 -1751.0262 0.0000 11369.5621 7240.2160 33047.0769 301.0612 25806.8609 33113.3919 301.7775 PRESSURE: 205300 0 0 0 0 0 0 0 0 0 GPRESSURE: 205300 0 0 0 0 0 0 0 0 0 PRESSAVG: 205300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205300 0 0 0 0 0 0 0 0 0 ENERGY: 205300 3793.3421 6114.4710 5168.6164 1217.6172 -45.6086 -1738.2152 0.0000 11368.8527 7065.2622 32944.3378 293.7863 25879.0756 33003.9503 298.9174 PRESSURE: 205400 0 0 0 0 0 0 0 0 0 GPRESSURE: 205400 0 0 0 0 0 0 0 0 0 PRESSAVG: 205400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205400 0 0 0 0 0 0 0 0 0 ENERGY: 205400 3701.6137 6105.8911 5175.5402 1235.3069 -47.1777 -1788.0689 0.0000 11375.2670 7214.2161 32972.5884 299.9801 25758.3723 33038.2262 298.0947 PRESSURE: 205500 0 0 0 0 0 0 0 0 0 GPRESSURE: 205500 0 0 0 0 0 0 0 0 0 PRESSAVG: 205500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205500 0 0 0 0 0 0 0 0 0 ENERGY: 205500 3713.2517 6110.0196 5146.2727 1251.4000 -44.6470 -1751.0773 0.0000 11377.7447 7196.7673 32999.7318 299.2545 25802.9646 33060.9661 298.1698 PRESSURE: 205600 0 0 0 0 0 0 0 0 0 GPRESSURE: 205600 0 0 0 0 0 0 0 0 0 PRESSAVG: 205600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205600 0 0 0 0 0 0 0 0 0 ENERGY: 205600 3785.5667 6097.0998 5199.6919 1220.1470 -47.2221 -1781.0536 0.0000 11368.2259 7165.1257 33007.5813 297.9388 25842.4556 33063.8237 299.8684 PRESSURE: 205700 0 0 0 0 0 0 0 0 0 GPRESSURE: 205700 0 0 0 0 0 0 0 0 0 PRESSAVG: 205700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205700 0 0 0 0 0 0 0 0 0 ENERGY: 205700 3706.2894 6073.7662 5112.8325 1245.1869 -47.6925 -1744.3585 0.0000 11366.7692 7282.6891 32995.4824 302.8273 25712.7933 33065.1865 299.3588 PRESSURE: 205800 0 0 0 0 0 0 0 0 0 GPRESSURE: 205800 0 0 0 0 0 0 0 0 0 PRESSAVG: 205800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205800 0 0 0 0 0 0 0 0 0 ENERGY: 205800 3783.1502 6087.9202 5144.9383 1191.7445 -46.0944 -1758.2639 0.0000 11373.0479 7230.1130 33006.5558 300.6411 25776.4428 33066.7358 299.4351 PRESSURE: 205900 0 0 0 0 0 0 0 0 0 GPRESSURE: 205900 0 0 0 0 0 0 0 0 0 PRESSAVG: 205900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205900 0 0 0 0 0 0 0 0 0 ENERGY: 205900 3769.1486 6080.0707 5177.0185 1247.7270 -46.9282 -1807.7978 0.0000 11373.4975 7205.6936 32998.4298 299.6257 25792.7362 33059.4785 300.0461 PRESSURE: 206000 0 0 0 0 0 0 0 0 0 GPRESSURE: 206000 0 0 0 0 0 0 0 0 0 PRESSAVG: 206000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206000 0 0 0 0 0 0 0 0 0 TIMING: 206000 CPU: 3948.1, 0.019033/step Wall: 3966.79, 0.0191057/step, 1.57091 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 206000 3783.8612 6179.1702 5188.9375 1256.5254 -46.1904 -1840.6073 0.0000 11369.3018 7169.4082 33060.4066 298.1169 25890.9984 33127.3148 299.7292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 206000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 206000 WRITING COORDINATES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 206100 0 0 0 0 0 0 0 0 0 GPRESSURE: 206100 0 0 0 0 0 0 0 0 0 PRESSAVG: 206100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206100 0 0 0 0 0 0 0 0 0 ENERGY: 206100 3772.2055 6083.4487 5165.0190 1253.1580 -47.1399 -1791.8600 0.0000 11366.6663 7202.0573 33003.5550 299.4745 25801.4977 33066.9053 300.5589 PRESSURE: 206200 0 0 0 0 0 0 0 0 0 GPRESSURE: 206200 0 0 0 0 0 0 0 0 0 PRESSAVG: 206200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206200 0 0 0 0 0 0 0 0 0 ENERGY: 206200 3795.2346 6174.5171 5185.3912 1226.1853 -46.0027 -1769.1040 0.0000 11359.3291 7166.4046 33091.9551 297.9920 25925.5504 33151.4466 299.8203 PRESSURE: 206300 0 0 0 0 0 0 0 0 0 GPRESSURE: 206300 0 0 0 0 0 0 0 0 0 PRESSAVG: 206300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206300 0 0 0 0 0 0 0 0 0 ENERGY: 206300 3759.2949 6062.1119 5243.8396 1229.2603 -46.6786 -1696.0877 0.0000 11364.2912 7142.8113 33058.8430 297.0109 25916.0317 33122.3268 300.4201 PRESSURE: 206400 0 0 0 0 0 0 0 0 0 GPRESSURE: 206400 0 0 0 0 0 0 0 0 0 PRESSAVG: 206400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206400 0 0 0 0 0 0 0 0 0 ENERGY: 206400 3749.1307 6118.1080 5155.1450 1286.0207 -45.6532 -1741.3070 0.0000 11368.0977 7202.3423 33091.8841 299.4863 25889.5418 33148.0797 300.2505 PRESSURE: 206500 0 0 0 0 0 0 0 0 0 GPRESSURE: 206500 0 0 0 0 0 0 0 0 0 PRESSAVG: 206500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206500 0 0 0 0 0 0 0 0 0 ENERGY: 206500 3748.1275 5986.7358 5191.5932 1255.3722 -45.9223 -1758.3234 0.0000 11368.6831 7195.7830 32942.0492 299.2136 25746.2662 33001.7916 299.2820 PRESSURE: 206600 0 0 0 0 0 0 0 0 0 GPRESSURE: 206600 0 0 0 0 0 0 0 0 0 PRESSAVG: 206600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206600 0 0 0 0 0 0 0 0 0 ENERGY: 206600 3844.9585 6053.8397 5181.6644 1219.8215 -45.9303 -1788.3030 0.0000 11368.0867 7238.4680 33072.6056 300.9885 25834.1376 33131.7595 299.8016 PRESSURE: 206700 0 0 0 0 0 0 0 0 0 GPRESSURE: 206700 0 0 0 0 0 0 0 0 0 PRESSAVG: 206700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206700 0 0 0 0 0 0 0 0 0 ENERGY: 206700 3764.9653 6109.8676 5178.2867 1212.0626 -46.0157 -1726.5444 0.0000 11372.4899 7162.1441 33027.2561 297.8148 25865.1120 33094.7047 301.1261 PRESSURE: 206800 0 0 0 0 0 0 0 0 0 GPRESSURE: 206800 0 0 0 0 0 0 0 0 0 PRESSAVG: 206800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206800 0 0 0 0 0 0 0 0 0 ENERGY: 206800 3660.9637 6097.5645 5196.1948 1261.3924 -44.9235 -1725.1411 0.0000 11373.9994 7222.6604 33042.7104 300.3312 25820.0500 33106.1424 300.6002 PRESSURE: 206900 0 0 0 0 0 0 0 0 0 GPRESSURE: 206900 0 0 0 0 0 0 0 0 0 PRESSAVG: 206900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206900 0 0 0 0 0 0 0 0 0 ENERGY: 206900 3762.5678 6103.2671 5188.5775 1186.7606 -44.7121 -1749.5357 0.0000 11366.8701 7147.4529 32961.2482 297.2039 25813.7953 33025.0050 298.8080 PRESSURE: 207000 0 0 0 0 0 0 0 0 0 GPRESSURE: 207000 0 0 0 0 0 0 0 0 0 PRESSAVG: 207000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207000 0 0 0 0 0 0 0 0 0 TIMING: 207000 CPU: 3967.17, 0.019069/step Wall: 3985.93, 0.0191392/step, 1.56835 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 207000 3832.7323 6155.2477 5218.5760 1211.7979 -45.2569 -1854.6345 0.0000 11368.8623 7125.6326 33012.9574 296.2966 25887.3248 33073.7441 300.1744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 207000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 207000 WRITING COORDINATES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 207100 0 0 0 0 0 0 0 0 0 GPRESSURE: 207100 0 0 0 0 0 0 0 0 0 PRESSAVG: 207100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207100 0 0 0 0 0 0 0 0 0 ENERGY: 207100 3756.9767 6055.2026 5157.2456 1259.8119 -43.8285 -1767.1314 0.0000 11364.2040 7196.3305 32978.8114 299.2363 25782.4808 33046.9117 298.1252 PRESSURE: 207200 0 0 0 0 0 0 0 0 0 GPRESSURE: 207200 0 0 0 0 0 0 0 0 0 PRESSAVG: 207200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207200 0 0 0 0 0 0 0 0 0 ENERGY: 207200 3721.7313 6045.3067 5191.1105 1272.2021 -42.9917 -1730.5603 0.0000 11366.2793 7173.8675 32996.9454 298.3023 25823.0778 33055.7852 298.5475 PRESSURE: 207300 0 0 0 0 0 0 0 0 0 GPRESSURE: 207300 0 0 0 0 0 0 0 0 0 PRESSAVG: 207300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207300 0 0 0 0 0 0 0 0 0 ENERGY: 207300 3685.5874 6024.0295 5165.3333 1256.6216 -45.0148 -1786.1059 0.0000 11366.8502 7248.5794 32915.8807 301.4089 25667.3013 32978.6455 298.8319 PRESSURE: 207400 0 0 0 0 0 0 0 0 0 GPRESSURE: 207400 0 0 0 0 0 0 0 0 0 PRESSAVG: 207400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207400 0 0 0 0 0 0 0 0 0 ENERGY: 207400 3777.7358 5965.9080 5168.7153 1291.9050 -43.9715 -1733.8050 0.0000 11367.8979 7136.9720 32931.3575 296.7681 25794.3855 32992.7511 297.5471 PRESSURE: 207500 0 0 0 0 0 0 0 0 0 GPRESSURE: 207500 0 0 0 0 0 0 0 0 0 PRESSAVG: 207500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207500 0 0 0 0 0 0 0 0 0 ENERGY: 207500 3736.5659 5988.8637 5175.8334 1322.7858 -44.1208 -1744.9103 0.0000 11372.2299 7099.2934 32906.5410 295.2014 25807.2476 32971.6063 297.5023 PRESSURE: 207600 0 0 0 0 0 0 0 0 0 GPRESSURE: 207600 0 0 0 0 0 0 0 0 0 PRESSAVG: 207600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207600 0 0 0 0 0 0 0 0 0 ENERGY: 207600 3745.9466 6067.2774 5172.7049 1249.2608 -45.1980 -1765.0154 0.0000 11374.7834 7275.3643 33075.1240 302.5227 25799.7597 33135.6893 299.3205 PRESSURE: 207700 0 0 0 0 0 0 0 0 0 GPRESSURE: 207700 0 0 0 0 0 0 0 0 0 PRESSAVG: 207700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207700 0 0 0 0 0 0 0 0 0 ENERGY: 207700 3777.0115 6152.9311 5163.2337 1212.8966 -43.5866 -1767.6217 0.0000 11374.7152 7155.1958 33024.7755 297.5259 25869.5798 33087.9628 301.1582 PRESSURE: 207800 0 0 0 0 0 0 0 0 0 GPRESSURE: 207800 0 0 0 0 0 0 0 0 0 PRESSAVG: 207800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207800 0 0 0 0 0 0 0 0 0 ENERGY: 207800 3665.3266 6086.6346 5197.6383 1232.8568 -44.4753 -1728.8988 0.0000 11366.2421 7192.5116 32967.8360 299.0775 25775.3244 33032.2079 299.1111 PRESSURE: 207900 0 0 0 0 0 0 0 0 0 GPRESSURE: 207900 0 0 0 0 0 0 0 0 0 PRESSAVG: 207900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207900 0 0 0 0 0 0 0 0 0 ENERGY: 207900 3650.5795 6059.4792 5170.7413 1243.5002 -44.3419 -1787.5373 0.0000 11373.9222 7208.1127 32874.4559 299.7263 25666.3432 32940.6148 298.2424 PRESSURE: 208000 0 0 0 0 0 0 0 0 0 GPRESSURE: 208000 0 0 0 0 0 0 0 0 0 PRESSAVG: 208000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208000 0 0 0 0 0 0 0 0 0 TIMING: 208000 CPU: 3986.27, 0.0191001/step Wall: 4005.11, 0.019175/step, 1.56596 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 208000 3671.0029 6061.5072 5148.8839 1243.9836 -44.3872 -1815.3242 0.0000 11381.7384 7218.9890 32866.3936 300.1785 25647.4046 32936.1928 296.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 208000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 208000 WRITING COORDINATES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 208100 0 0 0 0 0 0 0 0 0 GPRESSURE: 208100 0 0 0 0 0 0 0 0 0 PRESSAVG: 208100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208100 0 0 0 0 0 0 0 0 0 ENERGY: 208100 3668.0139 6023.4640 5205.5880 1232.9473 -44.3958 -1771.2385 0.0000 11375.5404 7131.4189 32821.3382 296.5372 25689.9192 32878.4845 297.4809 PRESSURE: 208200 0 0 0 0 0 0 0 0 0 GPRESSURE: 208200 0 0 0 0 0 0 0 0 0 PRESSAVG: 208200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208200 0 0 0 0 0 0 0 0 0 ENERGY: 208200 3794.9077 5989.4079 5204.6818 1262.7388 -43.9362 -1812.8297 0.0000 11373.4091 6998.1300 32766.5095 290.9948 25768.3795 32830.7767 294.6729 LDB: ============= START OF LOAD BALANCING ============== 4011.03 LDB: ============== END OF LOAD BALANCING =============== 4011.04 LDB: =============== DONE WITH MIGRATION ================ 4011.04 PRESSURE: 208300 0 0 0 0 0 0 0 0 0 GPRESSURE: 208300 0 0 0 0 0 0 0 0 0 PRESSAVG: 208300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208300 0 0 0 0 0 0 0 0 0 ENERGY: 208300 3718.6048 6103.0689 5214.1186 1199.7212 -42.3162 -1854.6827 0.0000 11368.9430 7056.2870 32763.7447 293.4131 25707.4577 32828.7958 294.9802 LDB: ============= START OF LOAD BALANCING ============== 4012.98 LDB: ============== END OF LOAD BALANCING =============== 4012.98 LDB: =============== DONE WITH MIGRATION ================ 4012.98 PRESSURE: 208400 0 0 0 0 0 0 0 0 0 GPRESSURE: 208400 0 0 0 0 0 0 0 0 0 PRESSAVG: 208400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208400 0 0 0 0 0 0 0 0 0 ENERGY: 208400 3632.4725 6017.1430 5177.8689 1223.7386 -42.8989 -1742.4597 0.0000 11367.8266 7131.1351 32764.8261 296.5254 25633.6910 32826.9074 294.4415 PRESSURE: 208500 0 0 0 0 0 0 0 0 0 GPRESSURE: 208500 0 0 0 0 0 0 0 0 0 PRESSAVG: 208500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208500 0 0 0 0 0 0 0 0 0 ENERGY: 208500 3767.7514 6084.4845 5175.8168 1207.4262 -45.6714 -1809.0837 0.0000 11361.6518 7101.1041 32843.4797 295.2767 25742.3756 32905.5010 294.3905 PRESSURE: 208600 0 0 0 0 0 0 0 0 0 GPRESSURE: 208600 0 0 0 0 0 0 0 0 0 PRESSAVG: 208600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208600 0 0 0 0 0 0 0 0 0 ENERGY: 208600 3595.8180 6079.0568 5173.6192 1256.7181 -45.4301 -1753.4252 0.0000 11361.6612 7255.5023 32923.5204 301.6968 25668.0181 32990.4062 298.0244 PRESSURE: 208700 0 0 0 0 0 0 0 0 0 GPRESSURE: 208700 0 0 0 0 0 0 0 0 0 PRESSAVG: 208700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208700 0 0 0 0 0 0 0 0 0 ENERGY: 208700 3665.7694 6180.2549 5196.4811 1243.4615 -45.0313 -1792.1238 0.0000 11360.1308 7079.4583 32888.4010 294.3766 25808.9427 32951.0820 297.7649 PRESSURE: 208800 0 0 0 0 0 0 0 0 0 GPRESSURE: 208800 0 0 0 0 0 0 0 0 0 PRESSAVG: 208800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208800 0 0 0 0 0 0 0 0 0 ENERGY: 208800 3732.5382 6002.4558 5205.1449 1236.6812 -45.8693 -1752.8515 0.0000 11352.9428 7202.8350 32933.8771 299.5068 25731.0421 32995.1440 298.0481 PRESSURE: 208900 0 0 0 0 0 0 0 0 0 GPRESSURE: 208900 0 0 0 0 0 0 0 0 0 PRESSAVG: 208900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208900 0 0 0 0 0 0 0 0 0 ENERGY: 208900 3614.6678 6093.4032 5239.5579 1267.9266 -46.6042 -1797.1065 0.0000 11360.1782 7227.1148 32959.1378 300.5164 25732.0230 33022.7846 298.3072 PRESSURE: 209000 0 0 0 0 0 0 0 0 0 GPRESSURE: 209000 0 0 0 0 0 0 0 0 0 PRESSAVG: 209000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209000 0 0 0 0 0 0 0 0 0 TIMING: 209000 CPU: 4005.42, 0.0191538/step Wall: 4024.37, 0.0192685/step, 1.56824 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 209000 3738.0295 6110.7715 5202.3866 1235.6835 -46.7185 -1830.6783 0.0000 11371.5642 7178.8323 32959.8707 298.5087 25781.0385 33025.8103 298.7749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 209000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 209000 WRITING COORDINATES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 209100 0 0 0 0 0 0 0 0 0 GPRESSURE: 209100 0 0 0 0 0 0 0 0 0 PRESSAVG: 209100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209100 0 0 0 0 0 0 0 0 0 ENERGY: 209100 3798.6501 5991.8010 5220.0464 1272.9345 -45.2161 -1813.9391 0.0000 11375.3683 7153.2868 32952.9320 297.4465 25799.6452 33007.8875 299.3478 PRESSURE: 209200 0 0 0 0 0 0 0 0 0 GPRESSURE: 209200 0 0 0 0 0 0 0 0 0 PRESSAVG: 209200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209200 0 0 0 0 0 0 0 0 0 ENERGY: 209200 3695.2044 6007.1110 5253.6778 1236.2977 -46.1995 -1809.6460 0.0000 11373.3734 7225.1995 32935.0183 300.4368 25709.8188 33002.7938 297.8919 PRESSURE: 209300 0 0 0 0 0 0 0 0 0 GPRESSURE: 209300 0 0 0 0 0 0 0 0 0 PRESSAVG: 209300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209300 0 0 0 0 0 0 0 0 0 ENERGY: 209300 3712.1336 6027.6925 5237.6605 1246.7105 -47.0069 -1796.3135 0.0000 11368.1606 7158.0985 32907.1359 297.6466 25749.0374 32968.1118 297.6539 PRESSURE: 209400 0 0 0 0 0 0 0 0 0 GPRESSURE: 209400 0 0 0 0 0 0 0 0 0 PRESSAVG: 209400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209400 0 0 0 0 0 0 0 0 0 ENERGY: 209400 3715.5832 6051.2814 5238.6792 1244.9958 -45.7753 -1759.8019 0.0000 11358.3403 7130.3160 32933.6186 296.4913 25803.3026 32995.0680 297.7526 PRESSURE: 209500 0 0 0 0 0 0 0 0 0 GPRESSURE: 209500 0 0 0 0 0 0 0 0 0 PRESSAVG: 209500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209500 0 0 0 0 0 0 0 0 0 ENERGY: 209500 3701.9970 6082.3975 5223.2406 1220.6097 -44.0678 -1778.4151 0.0000 11368.6639 7134.0515 32908.4773 296.6467 25774.4258 32969.5174 297.0729 PRESSURE: 209600 0 0 0 0 0 0 0 0 0 GPRESSURE: 209600 0 0 0 0 0 0 0 0 0 PRESSAVG: 209600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209600 0 0 0 0 0 0 0 0 0 ENERGY: 209600 3739.7265 6043.2908 5180.3382 1253.3020 -45.1088 -1792.0401 0.0000 11369.6792 7210.7792 32959.9671 299.8371 25749.1879 33022.9936 296.8780 PRESSURE: 209700 0 0 0 0 0 0 0 0 0 GPRESSURE: 209700 0 0 0 0 0 0 0 0 0 PRESSAVG: 209700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209700 0 0 0 0 0 0 0 0 0 ENERGY: 209700 3742.4491 6054.0758 5200.6901 1243.0812 -47.7124 -1792.1513 0.0000 11369.2392 7233.6818 33003.3534 300.7895 25769.6717 33071.4381 299.1098 PRESSURE: 209800 0 0 0 0 0 0 0 0 0 GPRESSURE: 209800 0 0 0 0 0 0 0 0 0 PRESSAVG: 209800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209800 0 0 0 0 0 0 0 0 0 ENERGY: 209800 3752.7859 6135.4584 5194.2500 1260.3274 -47.3122 -1788.2275 0.0000 11374.4529 7165.7269 33047.4619 297.9638 25881.7350 33113.1559 299.3215 PRESSURE: 209900 0 0 0 0 0 0 0 0 0 GPRESSURE: 209900 0 0 0 0 0 0 0 0 0 PRESSAVG: 209900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209900 0 0 0 0 0 0 0 0 0 ENERGY: 209900 3791.6326 6112.5737 5185.6596 1210.6965 -47.6838 -1803.2294 0.0000 11373.7160 7243.0817 33066.4469 301.1803 25823.3652 33127.0120 300.2165 PRESSURE: 210000 0 0 0 0 0 0 0 0 0 GPRESSURE: 210000 0 0 0 0 0 0 0 0 0 PRESSAVG: 210000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210000 0 0 0 0 0 0 0 0 0 TIMING: 210000 CPU: 4024.49, 0.0190683/step Wall: 4043.51, 0.0191346/step, 1.55203 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210000 3752.7615 6090.2387 5215.1520 1241.8089 -47.6077 -1724.3126 0.0000 11378.5467 7199.6632 33106.2508 299.3749 25906.5875 33170.8519 299.8702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 210100 0 0 0 0 0 0 0 0 0 GPRESSURE: 210100 0 0 0 0 0 0 0 0 0 PRESSAVG: 210100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210100 0 0 0 0 0 0 0 0 0 ENERGY: 210100 3780.7512 6027.2273 5205.0735 1245.3087 -47.3666 -1780.7447 0.0000 11383.0057 7172.1988 32985.4539 298.2329 25813.2551 33046.9562 300.1354 PRESSURE: 210200 0 0 0 0 0 0 0 0 0 GPRESSURE: 210200 0 0 0 0 0 0 0 0 0 PRESSAVG: 210200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210200 0 0 0 0 0 0 0 0 0 ENERGY: 210200 3679.1624 6065.3503 5185.4891 1234.7733 -46.7836 -1767.6705 0.0000 11384.0261 7266.3781 33000.7252 302.1490 25734.3472 33064.5031 299.2748 PRESSURE: 210300 0 0 0 0 0 0 0 0 0 GPRESSURE: 210300 0 0 0 0 0 0 0 0 0 PRESSAVG: 210300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210300 0 0 0 0 0 0 0 0 0 ENERGY: 210300 3722.3148 6109.9659 5146.2377 1216.5046 -46.5866 -1795.5826 0.0000 11382.8370 7206.2125 32941.9035 299.6473 25735.6909 33002.5218 299.5786 PRESSURE: 210400 0 0 0 0 0 0 0 0 0 GPRESSURE: 210400 0 0 0 0 0 0 0 0 0 PRESSAVG: 210400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210400 0 0 0 0 0 0 0 0 0 ENERGY: 210400 3786.0160 6077.4740 5150.5964 1287.6282 -46.7496 -1787.1770 0.0000 11386.6276 7223.5070 33077.9224 300.3664 25854.4154 33142.7326 299.7405 PRESSURE: 210500 0 0 0 0 0 0 0 0 0 GPRESSURE: 210500 0 0 0 0 0 0 0 0 0 PRESSAVG: 210500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210500 0 0 0 0 0 0 0 0 0 ENERGY: 210500 3746.7195 6106.1766 5186.1390 1252.4916 -46.0134 -1793.9875 0.0000 11389.6119 7260.5528 33101.6904 301.9068 25841.1376 33161.9614 300.5891 PRESSURE: 210600 0 0 0 0 0 0 0 0 0 GPRESSURE: 210600 0 0 0 0 0 0 0 0 0 PRESSAVG: 210600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210600 0 0 0 0 0 0 0 0 0 ENERGY: 210600 3722.3060 6098.1413 5185.9588 1246.1645 -45.1463 -1736.2695 0.0000 11381.3460 7187.5637 33040.0644 298.8718 25852.5007 33098.4007 301.5170 PRESSURE: 210700 0 0 0 0 0 0 0 0 0 GPRESSURE: 210700 0 0 0 0 0 0 0 0 0 PRESSAVG: 210700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210700 0 0 0 0 0 0 0 0 0 ENERGY: 210700 3744.6424 6115.0877 5165.6783 1243.2703 -44.7957 -1790.6147 0.0000 11380.4403 7148.9085 32962.6172 297.2645 25813.7087 33021.1553 298.3623 PRESSURE: 210800 0 0 0 0 0 0 0 0 0 GPRESSURE: 210800 0 0 0 0 0 0 0 0 0 PRESSAVG: 210800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210800 0 0 0 0 0 0 0 0 0 ENERGY: 210800 3739.5583 6073.4836 5156.1698 1250.9039 -44.7670 -1725.9770 0.0000 11379.1912 7136.7322 32965.2948 296.7581 25828.5626 33023.2023 299.3891 PRESSURE: 210900 0 0 0 0 0 0 0 0 0 GPRESSURE: 210900 0 0 0 0 0 0 0 0 0 PRESSAVG: 210900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210900 0 0 0 0 0 0 0 0 0 ENERGY: 210900 3811.1714 6051.9023 5178.9410 1220.3675 -44.7971 -1788.3746 0.0000 11385.9116 7134.2478 32949.3698 296.6548 25815.1220 33007.4360 298.6357 PRESSURE: 211000 0 0 0 0 0 0 0 0 0 GPRESSURE: 211000 0 0 0 0 0 0 0 0 0 PRESSAVG: 211000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211000 0 0 0 0 0 0 0 0 0 TIMING: 211000 CPU: 4043.57, 0.0190731/step Wall: 4062.64, 0.0191363/step, 1.54685 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 211000 3690.7118 6102.1779 5190.8212 1209.8473 -45.5134 -1765.5790 0.0000 11382.6086 7152.1255 32917.1998 297.3982 25765.0743 32975.4338 298.4144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 211000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 211000 WRITING COORDINATES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211100 0 0 0 0 0 0 0 0 0 GPRESSURE: 211100 0 0 0 0 0 0 0 0 0 PRESSAVG: 211100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211100 0 0 0 0 0 0 0 0 0 ENERGY: 211100 3674.4482 6179.3016 5151.5415 1235.4057 -44.7194 -1760.8420 0.0000 11374.4284 7060.9462 32870.5102 293.6068 25809.5640 32929.2919 296.5797 PRESSURE: 211200 0 0 0 0 0 0 0 0 0 GPRESSURE: 211200 0 0 0 0 0 0 0 0 0 PRESSAVG: 211200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211200 0 0 0 0 0 0 0 0 0 ENERGY: 211200 3703.0178 6005.2406 5148.1197 1238.8797 -44.0413 -1750.8940 0.0000 11370.7731 7215.7668 32886.8624 300.0445 25671.0956 32953.0663 297.9278 PRESSURE: 211300 0 0 0 0 0 0 0 0 0 GPRESSURE: 211300 0 0 0 0 0 0 0 0 0 PRESSAVG: 211300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211300 0 0 0 0 0 0 0 0 0 ENERGY: 211300 3727.9047 6022.6077 5146.3533 1245.2172 -43.7906 -1742.4505 0.0000 11365.8286 7173.4739 32895.1442 298.2859 25721.6703 32955.7140 297.8478 PRESSURE: 211400 0 0 0 0 0 0 0 0 0 GPRESSURE: 211400 0 0 0 0 0 0 0 0 0 PRESSAVG: 211400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211400 0 0 0 0 0 0 0 0 0 ENERGY: 211400 3660.3779 6038.8489 5216.0963 1252.3493 -42.8629 -1767.1119 0.0000 11372.0870 7200.1470 32929.9316 299.3950 25729.7846 32987.8748 297.9165 PRESSURE: 211500 0 0 0 0 0 0 0 0 0 GPRESSURE: 211500 0 0 0 0 0 0 0 0 0 PRESSAVG: 211500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211500 0 0 0 0 0 0 0 0 0 ENERGY: 211500 3739.7479 6054.8272 5202.0092 1237.3538 -42.7022 -1789.6585 0.0000 11366.6364 7214.3065 32982.5204 299.9838 25768.2139 33040.6853 298.8559 PRESSURE: 211600 0 0 0 0 0 0 0 0 0 GPRESSURE: 211600 0 0 0 0 0 0 0 0 0 PRESSAVG: 211600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211600 0 0 0 0 0 0 0 0 0 ENERGY: 211600 3782.5354 6115.3858 5153.0594 1262.0775 -42.8426 -1785.3815 0.0000 11361.9602 7160.1719 33006.9661 297.7328 25846.7942 33066.0929 299.7803 PRESSURE: 211700 0 0 0 0 0 0 0 0 0 GPRESSURE: 211700 0 0 0 0 0 0 0 0 0 PRESSAVG: 211700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211700 0 0 0 0 0 0 0 0 0 ENERGY: 211700 3748.1064 6239.1859 5135.9609 1183.0596 -44.6774 -1748.6519 0.0000 11362.1322 7222.3040 33097.4196 300.3164 25875.1156 33161.7149 300.0321 PRESSURE: 211800 0 0 0 0 0 0 0 0 0 GPRESSURE: 211800 0 0 0 0 0 0 0 0 0 PRESSAVG: 211800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211800 0 0 0 0 0 0 0 0 0 ENERGY: 211800 3821.3672 6148.4199 5172.7835 1222.5522 -45.8520 -1859.0857 0.0000 11361.8066 7255.0217 33077.0135 301.6768 25821.9918 33143.8800 302.6553 PRESSURE: 211900 0 0 0 0 0 0 0 0 0 GPRESSURE: 211900 0 0 0 0 0 0 0 0 0 PRESSAVG: 211900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211900 0 0 0 0 0 0 0 0 0 ENERGY: 211900 3764.8327 6066.5670 5176.9367 1282.3924 -45.2039 -1791.1982 0.0000 11360.9049 7243.1901 33058.4217 301.1848 25815.2316 33118.1241 300.6194 PRESSURE: 212000 0 0 0 0 0 0 0 0 0 GPRESSURE: 212000 0 0 0 0 0 0 0 0 0 PRESSAVG: 212000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212000 0 0 0 0 0 0 0 0 0 TIMING: 212000 CPU: 4062.66, 0.019091/step Wall: 4081.82, 0.0191763/step, 1.54476 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 212000 3727.4882 6038.2544 5149.2626 1274.5117 -45.5428 -1791.9538 0.0000 11359.6879 7227.4363 32939.1444 300.5298 25711.7081 33001.9796 300.3987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 212000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 212000 WRITING COORDINATES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 212100 0 0 0 0 0 0 0 0 0 GPRESSURE: 212100 0 0 0 0 0 0 0 0 0 PRESSAVG: 212100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212100 0 0 0 0 0 0 0 0 0 ENERGY: 212100 3703.0376 6259.3722 5150.0871 1223.3423 -44.0990 -1786.3638 0.0000 11364.6853 7149.6234 33019.6851 297.2942 25870.0617 33080.0811 299.4737 PRESSURE: 212200 0 0 0 0 0 0 0 0 0 GPRESSURE: 212200 0 0 0 0 0 0 0 0 0 PRESSAVG: 212200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212200 0 0 0 0 0 0 0 0 0 ENERGY: 212200 3751.9666 6077.8937 5163.2508 1222.0182 -44.3988 -1777.6299 0.0000 11373.3141 7297.9101 33064.3249 303.4602 25766.4149 33130.3844 300.5898 LDB: ============= START OF LOAD BALANCING ============== 4087.71 LDB: ============== END OF LOAD BALANCING =============== 4087.71 LDB: =============== DONE WITH MIGRATION ================ 4087.71 PRESSURE: 212300 0 0 0 0 0 0 0 0 0 GPRESSURE: 212300 0 0 0 0 0 0 0 0 0 PRESSAVG: 212300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212300 0 0 0 0 0 0 0 0 0 ENERGY: 212300 3765.3559 6119.5780 5190.8913 1233.2642 -44.8055 -1743.1572 0.0000 11377.3586 7157.7971 33056.2823 297.6341 25898.4852 33115.4934 300.8023 LDB: ============= START OF LOAD BALANCING ============== 4089.64 LDB: ============== END OF LOAD BALANCING =============== 4089.64 LDB: =============== DONE WITH MIGRATION ================ 4089.64 PRESSURE: 212400 0 0 0 0 0 0 0 0 0 GPRESSURE: 212400 0 0 0 0 0 0 0 0 0 PRESSAVG: 212400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212400 0 0 0 0 0 0 0 0 0 ENERGY: 212400 3788.9263 5965.7699 5179.8746 1242.6629 -43.2919 -1716.6450 0.0000 11382.5987 7151.6860 32951.5815 297.3799 25799.8955 33015.3963 299.3823 PRESSURE: 212500 0 0 0 0 0 0 0 0 0 GPRESSURE: 212500 0 0 0 0 0 0 0 0 0 PRESSAVG: 212500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212500 0 0 0 0 0 0 0 0 0 ENERGY: 212500 3726.7948 6048.0184 5177.9643 1230.2288 -44.3837 -1696.5995 0.0000 11384.7283 7216.3081 33043.0595 300.0671 25826.7513 33102.0053 298.8874 PRESSURE: 212600 0 0 0 0 0 0 0 0 0 GPRESSURE: 212600 0 0 0 0 0 0 0 0 0 PRESSAVG: 212600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212600 0 0 0 0 0 0 0 0 0 ENERGY: 212600 3736.5271 6060.4427 5169.8713 1222.5243 -47.7434 -1723.5327 0.0000 11383.2819 7164.0022 32965.3734 297.8921 25801.3712 33022.8328 299.7803 PRESSURE: 212700 0 0 0 0 0 0 0 0 0 GPRESSURE: 212700 0 0 0 0 0 0 0 0 0 PRESSAVG: 212700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212700 0 0 0 0 0 0 0 0 0 ENERGY: 212700 3707.9362 6236.0196 5104.1275 1245.7400 -46.7660 -1761.4843 0.0000 11390.7930 7146.1467 33022.5128 297.1496 25876.3661 33082.8904 299.2841 PRESSURE: 212800 0 0 0 0 0 0 0 0 0 GPRESSURE: 212800 0 0 0 0 0 0 0 0 0 PRESSAVG: 212800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212800 0 0 0 0 0 0 0 0 0 ENERGY: 212800 3834.1619 6093.0729 5183.7925 1235.0856 -46.4154 -1802.8032 0.0000 11393.1778 7212.4503 33102.5224 299.9066 25890.0720 33162.5650 300.3621 PRESSURE: 212900 0 0 0 0 0 0 0 0 0 GPRESSURE: 212900 0 0 0 0 0 0 0 0 0 PRESSAVG: 212900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212900 0 0 0 0 0 0 0 0 0 ENERGY: 212900 3775.4318 6132.3283 5145.6169 1229.7734 -44.3782 -1797.5098 0.0000 11398.1427 7270.9337 33110.3388 302.3385 25839.4051 33174.5863 302.1985 PRESSURE: 213000 0 0 0 0 0 0 0 0 0 GPRESSURE: 213000 0 0 0 0 0 0 0 0 0 PRESSAVG: 213000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213000 0 0 0 0 0 0 0 0 0 TIMING: 213000 CPU: 4081.73, 0.0190777/step Wall: 4100.99, 0.0191649/step, 1.53851 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 213000 3747.7761 6055.9901 5148.2960 1274.5838 -43.9434 -1705.5286 0.0000 11398.3886 7139.5332 33015.0959 296.8746 25875.5627 33076.9372 301.4334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 213000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 213000 WRITING COORDINATES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 213100 0 0 0 0 0 0 0 0 0 GPRESSURE: 213100 0 0 0 0 0 0 0 0 0 PRESSAVG: 213100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213100 0 0 0 0 0 0 0 0 0 ENERGY: 213100 3769.4300 6024.4892 5165.7290 1269.0516 -44.0185 -1780.4910 0.0000 11400.2612 7167.3336 32971.7850 298.0306 25804.4514 33034.4053 298.7792 PRESSURE: 213200 0 0 0 0 0 0 0 0 0 GPRESSURE: 213200 0 0 0 0 0 0 0 0 0 PRESSAVG: 213200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213200 0 0 0 0 0 0 0 0 0 ENERGY: 213200 3760.1030 6100.0066 5114.1031 1229.4091 -43.9023 -1747.8291 0.0000 11394.3041 7223.3711 33029.5656 300.3607 25806.1945 33095.6959 299.9210 PRESSURE: 213300 0 0 0 0 0 0 0 0 0 GPRESSURE: 213300 0 0 0 0 0 0 0 0 0 PRESSAVG: 213300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213300 0 0 0 0 0 0 0 0 0 ENERGY: 213300 3718.2510 6170.4411 5139.0924 1256.9042 -44.7584 -1800.4763 0.0000 11391.3879 7203.3783 33034.2202 299.5294 25830.8419 33097.6218 300.4229 PRESSURE: 213400 0 0 0 0 0 0 0 0 0 GPRESSURE: 213400 0 0 0 0 0 0 0 0 0 PRESSAVG: 213400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213400 0 0 0 0 0 0 0 0 0 ENERGY: 213400 3807.2457 6144.3376 5171.8838 1277.4565 -46.5513 -1830.2470 0.0000 11392.2501 7139.4032 33055.7786 296.8692 25916.3753 33122.0650 298.5852 PRESSURE: 213500 0 0 0 0 0 0 0 0 0 GPRESSURE: 213500 0 0 0 0 0 0 0 0 0 PRESSAVG: 213500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213500 0 0 0 0 0 0 0 0 0 ENERGY: 213500 3761.1017 5988.5875 5176.1854 1249.0891 -47.1952 -1731.1413 0.0000 11382.4558 7169.2448 32948.3278 298.1101 25779.0830 33008.2011 300.4125 PRESSURE: 213600 0 0 0 0 0 0 0 0 0 GPRESSURE: 213600 0 0 0 0 0 0 0 0 0 PRESSAVG: 213600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213600 0 0 0 0 0 0 0 0 0 ENERGY: 213600 3676.7039 6093.9144 5122.0596 1200.9119 -46.1538 -1709.5025 0.0000 11363.7101 7249.9239 32951.5674 301.4649 25701.6436 33010.2933 298.6442 PRESSURE: 213700 0 0 0 0 0 0 0 0 0 GPRESSURE: 213700 0 0 0 0 0 0 0 0 0 PRESSAVG: 213700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213700 0 0 0 0 0 0 0 0 0 ENERGY: 213700 3729.1343 6029.6317 5127.7538 1257.9343 -45.1525 -1721.2203 0.0000 11355.8405 7188.3857 32922.3075 298.9060 25733.9218 32981.1922 297.8982 PRESSURE: 213800 0 0 0 0 0 0 0 0 0 GPRESSURE: 213800 0 0 0 0 0 0 0 0 0 PRESSAVG: 213800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213800 0 0 0 0 0 0 0 0 0 ENERGY: 213800 3670.2316 6174.2260 5161.9578 1202.5082 -46.4850 -1785.4701 0.0000 11357.6692 7163.1091 32897.7468 297.8549 25734.6377 32968.1695 297.5632 PRESSURE: 213900 0 0 0 0 0 0 0 0 0 GPRESSURE: 213900 0 0 0 0 0 0 0 0 0 PRESSAVG: 213900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213900 0 0 0 0 0 0 0 0 0 ENERGY: 213900 3762.0349 6076.4344 5177.8767 1218.3426 -45.6965 -1756.8013 0.0000 11365.2539 7180.4442 32977.8889 298.5758 25797.4447 33036.9893 298.5140 PRESSURE: 214000 0 0 0 0 0 0 0 0 0 GPRESSURE: 214000 0 0 0 0 0 0 0 0 0 PRESSAVG: 214000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214000 0 0 0 0 0 0 0 0 0 TIMING: 214000 CPU: 4100.8, 0.0190646/step Wall: 4120.12, 0.0191308/step, 1.53046 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 214000 3689.0016 6160.9408 5197.5890 1237.5587 -46.3204 -1775.6121 0.0000 11368.4477 7195.6551 33027.2604 299.2083 25831.6053 33087.0754 300.3371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 214000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 214000 WRITING COORDINATES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 214100 0 0 0 0 0 0 0 0 0 GPRESSURE: 214100 0 0 0 0 0 0 0 0 0 PRESSAVG: 214100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214100 0 0 0 0 0 0 0 0 0 ENERGY: 214100 3711.5107 6135.0601 5180.3194 1292.9342 -45.4872 -1756.1403 0.0000 11373.5902 7211.4171 33103.2043 299.8637 25891.7872 33161.9977 300.2349 PRESSURE: 214200 0 0 0 0 0 0 0 0 0 GPRESSURE: 214200 0 0 0 0 0 0 0 0 0 PRESSAVG: 214200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214200 0 0 0 0 0 0 0 0 0 ENERGY: 214200 3673.1292 6067.9969 5210.5319 1220.9583 -46.3710 -1686.0233 0.0000 11380.3191 7197.5455 33018.0867 299.2869 25820.5412 33080.4471 299.6386 PRESSURE: 214300 0 0 0 0 0 0 0 0 0 GPRESSURE: 214300 0 0 0 0 0 0 0 0 0 PRESSAVG: 214300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214300 0 0 0 0 0 0 0 0 0 ENERGY: 214300 3769.6157 6075.1165 5186.6126 1210.3514 -48.1792 -1764.2568 0.0000 11386.0975 7190.5744 33005.9320 298.9970 25815.3577 33065.8893 298.9362 PRESSURE: 214400 0 0 0 0 0 0 0 0 0 GPRESSURE: 214400 0 0 0 0 0 0 0 0 0 PRESSAVG: 214400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214400 0 0 0 0 0 0 0 0 0 ENERGY: 214400 3745.5215 6085.7845 5172.9110 1220.9801 -47.3688 -1777.6709 0.0000 11390.0885 7201.7055 32991.9515 299.4598 25790.2459 33055.1985 300.4587 PRESSURE: 214500 0 0 0 0 0 0 0 0 0 GPRESSURE: 214500 0 0 0 0 0 0 0 0 0 PRESSAVG: 214500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214500 0 0 0 0 0 0 0 0 0 ENERGY: 214500 3717.6234 6016.7713 5187.0304 1257.6287 -46.4431 -1734.9313 0.0000 11385.8408 7275.8967 33059.4169 302.5448 25783.5202 33115.8381 300.8539 PRESSURE: 214600 0 0 0 0 0 0 0 0 0 GPRESSURE: 214600 0 0 0 0 0 0 0 0 0 PRESSAVG: 214600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214600 0 0 0 0 0 0 0 0 0 ENERGY: 214600 3753.6706 6105.2965 5186.5582 1227.4723 -46.4853 -1786.1581 0.0000 11381.5989 7270.5084 33092.4615 302.3208 25821.9531 33156.8358 301.4540 PRESSURE: 214700 0 0 0 0 0 0 0 0 0 GPRESSURE: 214700 0 0 0 0 0 0 0 0 0 PRESSAVG: 214700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214700 0 0 0 0 0 0 0 0 0 ENERGY: 214700 3775.9467 6060.3135 5236.4143 1262.8887 -44.2449 -1793.0164 0.0000 11385.9736 7174.1442 33058.4198 298.3138 25884.2756 33116.5531 300.2389 PRESSURE: 214800 0 0 0 0 0 0 0 0 0 GPRESSURE: 214800 0 0 0 0 0 0 0 0 0 PRESSAVG: 214800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214800 0 0 0 0 0 0 0 0 0 ENERGY: 214800 3740.6839 5962.2807 5226.3130 1247.6824 -43.8826 -1754.1852 0.0000 11384.6671 7253.2590 33016.8184 301.6035 25763.5594 33082.5011 300.1688 PRESSURE: 214900 0 0 0 0 0 0 0 0 0 GPRESSURE: 214900 0 0 0 0 0 0 0 0 0 PRESSAVG: 214900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214900 0 0 0 0 0 0 0 0 0 ENERGY: 214900 3733.6684 5977.6061 5213.3735 1245.8421 -42.6492 -1723.4199 0.0000 11390.9303 7205.5826 33000.9339 299.6211 25795.3513 33060.6237 298.0077 PRESSURE: 215000 0 0 0 0 0 0 0 0 0 GPRESSURE: 215000 0 0 0 0 0 0 0 0 0 PRESSAVG: 215000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215000 0 0 0 0 0 0 0 0 0 TIMING: 215000 CPU: 4119.88, 0.0190852/step Wall: 4139.27, 0.0191495/step, 1.52664 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 215000 3668.2395 6070.0065 5182.4679 1229.3242 -44.4249 -1799.7055 0.0000 11391.3614 7320.5544 33017.8234 304.4018 25697.2690 33085.4498 299.3096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 215100 0 0 0 0 0 0 0 0 0 GPRESSURE: 215100 0 0 0 0 0 0 0 0 0 PRESSAVG: 215100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215100 0 0 0 0 0 0 0 0 0 ENERGY: 215100 3722.2715 6116.6997 5162.0390 1242.4163 -44.3570 -1807.7285 0.0000 11394.4748 7233.3846 33019.2004 300.7771 25785.8158 33085.5769 299.3772 PRESSURE: 215200 0 0 0 0 0 0 0 0 0 GPRESSURE: 215200 0 0 0 0 0 0 0 0 0 PRESSAVG: 215200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215200 0 0 0 0 0 0 0 0 0 ENERGY: 215200 3767.8844 6141.4953 5195.5311 1213.7067 -43.6007 -1792.9602 0.0000 11395.2495 7228.8756 33106.1816 300.5896 25877.3061 33164.0232 300.0984 PRESSURE: 215300 0 0 0 0 0 0 0 0 0 GPRESSURE: 215300 0 0 0 0 0 0 0 0 0 PRESSAVG: 215300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215300 0 0 0 0 0 0 0 0 0 ENERGY: 215300 3707.3534 6063.1708 5219.4917 1220.3746 -42.4977 -1813.1938 0.0000 11402.3180 7320.8644 33077.8816 304.4147 25757.0172 33143.5927 302.3500 PRESSURE: 215400 0 0 0 0 0 0 0 0 0 GPRESSURE: 215400 0 0 0 0 0 0 0 0 0 PRESSAVG: 215400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215400 0 0 0 0 0 0 0 0 0 ENERGY: 215400 3730.1211 6109.9846 5195.4391 1255.3951 -42.2673 -1712.3754 0.0000 11387.6752 7181.6788 33105.6512 298.6271 25923.9725 33159.6206 301.0004 PRESSURE: 215500 0 0 0 0 0 0 0 0 0 GPRESSURE: 215500 0 0 0 0 0 0 0 0 0 PRESSAVG: 215500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215500 0 0 0 0 0 0 0 0 0 ENERGY: 215500 3769.7036 6029.7355 5210.0334 1264.8531 -43.1028 -1741.6264 0.0000 11387.0350 7199.3202 33075.9516 299.3607 25876.6313 33138.3756 301.8309 PRESSURE: 215600 0 0 0 0 0 0 0 0 0 GPRESSURE: 215600 0 0 0 0 0 0 0 0 0 PRESSAVG: 215600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215600 0 0 0 0 0 0 0 0 0 ENERGY: 215600 3638.9965 6024.8253 5212.3394 1251.6385 -44.8490 -1698.4187 0.0000 11391.1395 7229.5856 33005.2570 300.6192 25775.6714 33060.8987 301.2293 PRESSURE: 215700 0 0 0 0 0 0 0 0 0 GPRESSURE: 215700 0 0 0 0 0 0 0 0 0 PRESSAVG: 215700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215700 0 0 0 0 0 0 0 0 0 ENERGY: 215700 3780.1718 6010.4328 5140.9494 1275.1819 -43.8544 -1842.1980 0.0000 11397.3604 7158.4271 32876.4710 297.6603 25718.0439 32936.3126 298.2659 PRESSURE: 215800 0 0 0 0 0 0 0 0 0 GPRESSURE: 215800 0 0 0 0 0 0 0 0 0 PRESSAVG: 215800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215800 0 0 0 0 0 0 0 0 0 ENERGY: 215800 3654.2333 5949.5449 5209.9378 1291.1524 -45.2008 -1738.0678 0.0000 11398.4674 7170.2246 32890.2919 298.1508 25720.0673 32954.6151 297.2675 PRESSURE: 215900 0 0 0 0 0 0 0 0 0 GPRESSURE: 215900 0 0 0 0 0 0 0 0 0 PRESSAVG: 215900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215900 0 0 0 0 0 0 0 0 0 ENERGY: 215900 3622.0023 6045.8780 5172.4439 1229.3992 -43.9532 -1739.2252 0.0000 11387.3139 7102.9988 32776.8577 295.3554 25673.8589 32841.8268 296.2123 PRESSURE: 216000 0 0 0 0 0 0 0 0 0 GPRESSURE: 216000 0 0 0 0 0 0 0 0 0 PRESSAVG: 216000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216000 0 0 0 0 0 0 0 0 0 TIMING: 216000 CPU: 4138.98, 0.019097/step Wall: 4158.45, 0.0191805/step, 1.52378 hours remaining, 97.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 216000 3747.1091 5940.8907 5156.1247 1270.2897 -43.8792 -1817.9986 0.0000 11388.2849 7136.4851 32777.3063 296.7479 25640.8212 32843.5493 295.1395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 216000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 216000 WRITING COORDINATES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 216100 0 0 0 0 0 0 0 0 0 GPRESSURE: 216100 0 0 0 0 0 0 0 0 0 PRESSAVG: 216100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216100 0 0 0 0 0 0 0 0 0 ENERGY: 216100 3673.5049 6042.5867 5163.0472 1258.8458 -44.6211 -1708.0268 0.0000 11386.4493 7111.7771 32883.5631 295.7205 25771.7859 32947.5033 296.0333 PRESSURE: 216200 0 0 0 0 0 0 0 0 0 GPRESSURE: 216200 0 0 0 0 0 0 0 0 0 PRESSAVG: 216200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216200 0 0 0 0 0 0 0 0 0 ENERGY: 216200 3685.4062 6013.6304 5142.8551 1200.6095 -43.4945 -1755.0794 0.0000 11392.7444 7160.8001 32797.4719 297.7589 25636.6717 32858.9672 296.1998 LDB: ============= START OF LOAD BALANCING ============== 4164.33 LDB: ============== END OF LOAD BALANCING =============== 4164.33 LDB: =============== DONE WITH MIGRATION ================ 4164.33 PRESSURE: 216300 0 0 0 0 0 0 0 0 0 GPRESSURE: 216300 0 0 0 0 0 0 0 0 0 PRESSAVG: 216300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216300 0 0 0 0 0 0 0 0 0 ENERGY: 216300 3718.6315 6035.7912 5149.6706 1251.9170 -45.9086 -1737.4714 0.0000 11382.5028 7071.9677 32827.1009 294.0651 25755.1332 32882.2743 295.5831 LDB: ============= START OF LOAD BALANCING ============== 4166.27 LDB: ============== END OF LOAD BALANCING =============== 4166.27 LDB: =============== DONE WITH MIGRATION ================ 4166.27 PRESSURE: 216400 0 0 0 0 0 0 0 0 0 GPRESSURE: 216400 0 0 0 0 0 0 0 0 0 PRESSAVG: 216400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216400 0 0 0 0 0 0 0 0 0 ENERGY: 216400 3706.5821 6088.2397 5147.2507 1247.7043 -45.8968 -1772.5104 0.0000 11378.4666 7178.8392 32928.6753 298.5090 25749.8361 32985.2744 297.6102 PRESSURE: 216500 0 0 0 0 0 0 0 0 0 GPRESSURE: 216500 0 0 0 0 0 0 0 0 0 PRESSAVG: 216500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216500 0 0 0 0 0 0 0 0 0 ENERGY: 216500 3711.7644 6141.6616 5144.5773 1259.1587 -47.3106 -1768.5515 0.0000 11383.3186 7182.6060 33007.2244 298.6657 25824.6185 33068.2062 298.3639 PRESSURE: 216600 0 0 0 0 0 0 0 0 0 GPRESSURE: 216600 0 0 0 0 0 0 0 0 0 PRESSAVG: 216600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216600 0 0 0 0 0 0 0 0 0 ENERGY: 216600 3798.2153 6055.3975 5164.1134 1279.7184 -45.4085 -1760.2840 0.0000 11389.8490 7173.8901 33055.4911 298.3032 25881.6010 33114.8821 299.5007 PRESSURE: 216700 0 0 0 0 0 0 0 0 0 GPRESSURE: 216700 0 0 0 0 0 0 0 0 0 PRESSAVG: 216700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216700 0 0 0 0 0 0 0 0 0 ENERGY: 216700 3767.1938 6158.7562 5137.0433 1234.0334 -44.9205 -1742.8489 0.0000 11392.6986 7144.5056 33046.4616 297.0814 25901.9560 33108.9314 299.4464 PRESSURE: 216800 0 0 0 0 0 0 0 0 0 GPRESSURE: 216800 0 0 0 0 0 0 0 0 0 PRESSAVG: 216800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216800 0 0 0 0 0 0 0 0 0 ENERGY: 216800 3761.8197 6149.1431 5150.7114 1201.0945 -45.6272 -1773.4723 0.0000 11389.0531 7153.7680 32986.4904 297.4665 25832.7224 33045.8539 299.3198 PRESSURE: 216900 0 0 0 0 0 0 0 0 0 GPRESSURE: 216900 0 0 0 0 0 0 0 0 0 PRESSAVG: 216900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216900 0 0 0 0 0 0 0 0 0 ENERGY: 216900 3760.8134 5980.1953 5198.9799 1257.2576 -45.8148 -1812.4666 0.0000 11381.9213 7285.5554 33006.4414 302.9465 25720.8861 33070.1019 300.0520 PRESSURE: 217000 0 0 0 0 0 0 0 0 0 GPRESSURE: 217000 0 0 0 0 0 0 0 0 0 PRESSAVG: 217000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217000 0 0 0 0 0 0 0 0 0 TIMING: 217000 CPU: 4158.07, 0.0190915/step Wall: 4177.64, 0.0191906/step, 1.51925 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 217000 3661.0662 6027.3755 5217.9555 1217.2756 -44.5491 -1795.0531 0.0000 11371.6784 7209.6772 32865.4262 299.7913 25655.7491 32932.1163 298.5623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 217000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 217000 WRITING COORDINATES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 217100 0 0 0 0 0 0 0 0 0 GPRESSURE: 217100 0 0 0 0 0 0 0 0 0 PRESSAVG: 217100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217100 0 0 0 0 0 0 0 0 0 ENERGY: 217100 3738.6916 6027.5400 5155.7185 1238.6857 -46.9642 -1832.8571 0.0000 11372.1115 7144.3280 32797.2539 297.0740 25652.9259 32862.9684 297.2236 PRESSURE: 217200 0 0 0 0 0 0 0 0 0 GPRESSURE: 217200 0 0 0 0 0 0 0 0 0 PRESSAVG: 217200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217200 0 0 0 0 0 0 0 0 0 ENERGY: 217200 3731.4651 6097.4888 5179.5447 1194.0113 -45.8576 -1724.2898 0.0000 11370.8311 7216.7108 33019.9044 300.0838 25803.1937 33081.4426 298.0507 PRESSURE: 217300 0 0 0 0 0 0 0 0 0 GPRESSURE: 217300 0 0 0 0 0 0 0 0 0 PRESSAVG: 217300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217300 0 0 0 0 0 0 0 0 0 ENERGY: 217300 3743.3291 6112.6062 5231.9624 1251.2818 -45.2143 -1802.3294 0.0000 11382.7328 7148.2652 33022.6338 297.2377 25874.3685 33083.3330 299.8499 PRESSURE: 217400 0 0 0 0 0 0 0 0 0 GPRESSURE: 217400 0 0 0 0 0 0 0 0 0 PRESSAVG: 217400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217400 0 0 0 0 0 0 0 0 0 ENERGY: 217400 3767.2783 6074.2074 5162.9110 1277.5001 -44.3574 -1798.0631 0.0000 11382.2584 7231.9169 33053.6514 300.7161 25821.7346 33118.8813 300.1528 PRESSURE: 217500 0 0 0 0 0 0 0 0 0 GPRESSURE: 217500 0 0 0 0 0 0 0 0 0 PRESSAVG: 217500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217500 0 0 0 0 0 0 0 0 0 ENERGY: 217500 3813.5006 6078.2301 5185.4471 1212.9853 -45.2345 -1779.2205 0.0000 11383.0179 7146.5221 32995.2480 297.1652 25848.7259 33058.6476 299.3461 PRESSURE: 217600 0 0 0 0 0 0 0 0 0 GPRESSURE: 217600 0 0 0 0 0 0 0 0 0 PRESSAVG: 217600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217600 0 0 0 0 0 0 0 0 0 ENERGY: 217600 3737.4746 6104.8363 5142.7860 1245.6127 -46.6902 -1772.7313 0.0000 11377.1614 7208.7680 32997.2174 299.7535 25788.4494 33059.2538 299.0240 PRESSURE: 217700 0 0 0 0 0 0 0 0 0 GPRESSURE: 217700 0 0 0 0 0 0 0 0 0 PRESSAVG: 217700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217700 0 0 0 0 0 0 0 0 0 ENERGY: 217700 3703.5931 6171.5406 5205.0668 1276.7739 -46.5291 -1821.0990 0.0000 11383.9310 7236.6521 33109.9294 300.9130 25873.2774 33171.1925 299.7991 PRESSURE: 217800 0 0 0 0 0 0 0 0 0 GPRESSURE: 217800 0 0 0 0 0 0 0 0 0 PRESSAVG: 217800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217800 0 0 0 0 0 0 0 0 0 ENERGY: 217800 3767.4619 6017.0440 5143.5175 1260.3259 -44.3908 -1783.7845 0.0000 11375.7642 7266.4833 33002.4215 302.1534 25735.9382 33054.6465 300.2263 PRESSURE: 217900 0 0 0 0 0 0 0 0 0 GPRESSURE: 217900 0 0 0 0 0 0 0 0 0 PRESSAVG: 217900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217900 0 0 0 0 0 0 0 0 0 ENERGY: 217900 3759.9347 6045.0806 5176.6590 1280.2509 -46.2916 -1825.7830 0.0000 11376.7840 7260.7241 33027.3587 301.9139 25766.6346 33086.7916 298.8474 PRESSURE: 218000 0 0 0 0 0 0 0 0 0 GPRESSURE: 218000 0 0 0 0 0 0 0 0 0 PRESSAVG: 218000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218000 0 0 0 0 0 0 0 0 0 TIMING: 218000 CPU: 4177.16, 0.019089/step Wall: 4196.79, 0.0191556/step, 1.51117 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 218000 3737.0972 6132.0680 5209.5708 1259.6150 -48.0922 -1725.5469 0.0000 11375.3566 7189.5701 33129.6386 298.9552 25940.0686 33186.0331 301.3798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 218000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 218000 WRITING COORDINATES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 218100 0 0 0 0 0 0 0 0 0 GPRESSURE: 218100 0 0 0 0 0 0 0 0 0 PRESSAVG: 218100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218100 0 0 0 0 0 0 0 0 0 ENERGY: 218100 3715.7365 6059.4403 5180.0822 1262.7193 -45.1621 -1777.2048 0.0000 11375.2541 7296.0741 33066.9396 303.3839 25770.8655 33131.7322 302.3570 PRESSURE: 218200 0 0 0 0 0 0 0 0 0 GPRESSURE: 218200 0 0 0 0 0 0 0 0 0 PRESSAVG: 218200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218200 0 0 0 0 0 0 0 0 0 ENERGY: 218200 3717.8498 6083.2735 5167.2340 1225.8378 -44.8532 -1724.7664 0.0000 11378.4697 7322.4838 33125.5290 304.4820 25803.0452 33189.5370 301.0309 PRESSURE: 218300 0 0 0 0 0 0 0 0 0 GPRESSURE: 218300 0 0 0 0 0 0 0 0 0 PRESSAVG: 218300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218300 0 0 0 0 0 0 0 0 0 ENERGY: 218300 3765.9967 6083.2324 5172.1588 1263.3706 -45.5846 -1751.1158 0.0000 11369.2221 7234.3911 33091.6712 300.8190 25857.2802 33156.9480 302.0701 PRESSURE: 218400 0 0 0 0 0 0 0 0 0 GPRESSURE: 218400 0 0 0 0 0 0 0 0 0 PRESSAVG: 218400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218400 0 0 0 0 0 0 0 0 0 ENERGY: 218400 3722.4788 6150.9345 5184.6744 1257.1889 -46.7012 -1764.1535 0.0000 11369.7249 7224.7358 33098.8826 300.4175 25874.1469 33159.6110 301.7529 PRESSURE: 218500 0 0 0 0 0 0 0 0 0 GPRESSURE: 218500 0 0 0 0 0 0 0 0 0 PRESSAVG: 218500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218500 0 0 0 0 0 0 0 0 0 ENERGY: 218500 3778.5580 6107.9617 5192.9650 1223.0962 -47.0137 -1761.5819 0.0000 11380.9560 7181.2581 33056.1993 298.6096 25874.9412 33117.4021 301.6583 PRESSURE: 218600 0 0 0 0 0 0 0 0 0 GPRESSURE: 218600 0 0 0 0 0 0 0 0 0 PRESSAVG: 218600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218600 0 0 0 0 0 0 0 0 0 ENERGY: 218600 3674.9009 6073.1740 5148.1871 1259.0816 -46.9874 -1762.6760 0.0000 11380.4375 7277.3803 33003.4980 302.6065 25726.1177 33071.1669 300.6708 PRESSURE: 218700 0 0 0 0 0 0 0 0 0 GPRESSURE: 218700 0 0 0 0 0 0 0 0 0 PRESSAVG: 218700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218700 0 0 0 0 0 0 0 0 0 ENERGY: 218700 3674.5556 6076.6719 5165.3299 1214.6835 -48.3444 -1703.3478 0.0000 11383.7145 7218.2807 32981.5439 300.1491 25763.2632 33042.4230 299.2804 PRESSURE: 218800 0 0 0 0 0 0 0 0 0 GPRESSURE: 218800 0 0 0 0 0 0 0 0 0 PRESSAVG: 218800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218800 0 0 0 0 0 0 0 0 0 ENERGY: 218800 3720.6401 6070.2112 5212.0601 1209.3182 -47.3139 -1716.6691 0.0000 11383.5932 7078.4201 32910.2599 294.3334 25831.8398 32966.5100 298.9077 PRESSURE: 218900 0 0 0 0 0 0 0 0 0 GPRESSURE: 218900 0 0 0 0 0 0 0 0 0 PRESSAVG: 218900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218900 0 0 0 0 0 0 0 0 0 ENERGY: 218900 3637.6198 6057.9745 5171.3597 1274.3056 -46.2097 -1733.3836 0.0000 11384.4346 7215.2296 32961.3305 300.0222 25746.1009 33024.7608 297.6251 PRESSURE: 219000 0 0 0 0 0 0 0 0 0 GPRESSURE: 219000 0 0 0 0 0 0 0 0 0 PRESSAVG: 219000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219000 0 0 0 0 0 0 0 0 0 TIMING: 219000 CPU: 4196.27, 0.019108/step Wall: 4215.96, 0.0191719/step, 1.50713 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 219000 3728.1210 6063.8233 5198.9881 1230.0811 -45.2425 -1768.3224 0.0000 11390.2712 7163.0987 32960.8184 297.8545 25797.7197 33019.9171 298.5226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 219000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 219000 WRITING COORDINATES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 219100 0 0 0 0 0 0 0 0 0 GPRESSURE: 219100 0 0 0 0 0 0 0 0 0 PRESSAVG: 219100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219100 0 0 0 0 0 0 0 0 0 ENERGY: 219100 3678.3813 6042.2776 5187.1575 1209.1155 -45.1334 -1748.4664 0.0000 11391.6459 7219.4569 32934.4350 300.1980 25714.9781 32993.3751 298.9071 PRESSURE: 219200 0 0 0 0 0 0 0 0 0 GPRESSURE: 219200 0 0 0 0 0 0 0 0 0 PRESSAVG: 219200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219200 0 0 0 0 0 0 0 0 0 ENERGY: 219200 3615.7824 6138.6471 5204.1498 1221.5083 -44.0705 -1727.5806 0.0000 11391.1252 7134.6720 32934.2337 296.6725 25799.5617 33000.5117 297.7915 PRESSURE: 219300 0 0 0 0 0 0 0 0 0 GPRESSURE: 219300 0 0 0 0 0 0 0 0 0 PRESSAVG: 219300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219300 0 0 0 0 0 0 0 0 0 ENERGY: 219300 3696.6991 6024.9640 5184.4875 1227.5512 -44.7264 -1717.9458 0.0000 11386.9354 7173.8063 32931.7711 298.2997 25757.9649 32997.7038 297.8748 PRESSURE: 219400 0 0 0 0 0 0 0 0 0 GPRESSURE: 219400 0 0 0 0 0 0 0 0 0 PRESSAVG: 219400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219400 0 0 0 0 0 0 0 0 0 ENERGY: 219400 3777.2092 6052.6864 5213.1020 1192.0471 -47.5073 -1827.1320 0.0000 11391.1751 7145.9657 32897.5460 297.1421 25751.5804 32955.6556 297.5477 PRESSURE: 219500 0 0 0 0 0 0 0 0 0 GPRESSURE: 219500 0 0 0 0 0 0 0 0 0 PRESSAVG: 219500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219500 0 0 0 0 0 0 0 0 0 ENERGY: 219500 3711.2062 6043.1880 5169.6542 1266.2741 -47.1881 -1821.4480 0.0000 11394.3263 7161.3861 32877.3988 297.7833 25716.0127 32941.2308 296.9840 PRESSURE: 219600 0 0 0 0 0 0 0 0 0 GPRESSURE: 219600 0 0 0 0 0 0 0 0 0 PRESSAVG: 219600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219600 0 0 0 0 0 0 0 0 0 ENERGY: 219600 3660.1592 6044.1534 5229.5085 1191.4843 -44.1822 -1810.0180 0.0000 11392.6403 7175.3602 32839.1057 298.3644 25663.7455 32906.6619 297.2393 PRESSURE: 219700 0 0 0 0 0 0 0 0 0 GPRESSURE: 219700 0 0 0 0 0 0 0 0 0 PRESSAVG: 219700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219700 0 0 0 0 0 0 0 0 0 ENERGY: 219700 3690.3676 6123.1342 5162.9339 1243.7034 -45.3951 -1769.4008 0.0000 11390.0690 7111.3961 32906.8083 295.7046 25795.4123 32966.5211 295.9329 PRESSURE: 219800 0 0 0 0 0 0 0 0 0 GPRESSURE: 219800 0 0 0 0 0 0 0 0 0 PRESSAVG: 219800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219800 0 0 0 0 0 0 0 0 0 ENERGY: 219800 3743.8514 6044.7707 5184.0198 1220.2967 -47.8666 -1778.9304 0.0000 11391.1121 7055.3025 32812.5562 293.3721 25757.2537 32873.2856 296.0788 PRESSURE: 219900 0 0 0 0 0 0 0 0 0 GPRESSURE: 219900 0 0 0 0 0 0 0 0 0 PRESSAVG: 219900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219900 0 0 0 0 0 0 0 0 0 ENERGY: 219900 3638.0200 6115.2687 5156.2205 1185.5295 -47.5831 -1729.8851 0.0000 11389.9793 7091.9387 32799.4884 294.8955 25707.5497 32862.0472 295.4929 PRESSURE: 220000 0 0 0 0 0 0 0 0 0 GPRESSURE: 220000 0 0 0 0 0 0 0 0 0 PRESSAVG: 220000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220000 0 0 0 0 0 0 0 0 0 TIMING: 220000 CPU: 4215.34, 0.0190689/step Wall: 4235.12, 0.01916/step, 1.50086 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220000 3655.2198 6070.3865 5158.3094 1199.3602 -45.5846 -1713.9235 0.0000 11391.4609 7124.9338 32840.1625 296.2675 25715.2286 32901.4151 296.4595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 220100 0 0 0 0 0 0 0 0 0 GPRESSURE: 220100 0 0 0 0 0 0 0 0 0 PRESSAVG: 220100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220100 0 0 0 0 0 0 0 0 0 ENERGY: 220100 3667.7526 6128.9198 5166.2635 1213.4941 -45.3050 -1693.2347 0.0000 11395.5310 7125.2224 32958.6437 296.2795 25833.4214 33011.9885 296.8674 PRESSURE: 220200 0 0 0 0 0 0 0 0 0 GPRESSURE: 220200 0 0 0 0 0 0 0 0 0 PRESSAVG: 220200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220200 0 0 0 0 0 0 0 0 0 ENERGY: 220200 3741.1315 6050.7664 5132.7172 1236.1740 -45.0591 -1725.0838 0.0000 11392.2604 7273.4354 33056.3421 302.4425 25782.9067 33114.3293 299.6777 LDB: ============= START OF LOAD BALANCING ============== 4241.01 LDB: ============== END OF LOAD BALANCING =============== 4241.01 LDB: =============== DONE WITH MIGRATION ================ 4241.01 PRESSURE: 220300 0 0 0 0 0 0 0 0 0 GPRESSURE: 220300 0 0 0 0 0 0 0 0 0 PRESSAVG: 220300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220300 0 0 0 0 0 0 0 0 0 ENERGY: 220300 3710.5156 6128.3163 5166.5566 1276.6029 -47.3768 -1797.5900 0.0000 11395.7477 7192.2759 33025.0482 299.0677 25832.7723 33087.2189 300.4023 LDB: ============= START OF LOAD BALANCING ============== 4242.93 LDB: ============== END OF LOAD BALANCING =============== 4242.93 LDB: =============== DONE WITH MIGRATION ================ 4242.93 PRESSURE: 220400 0 0 0 0 0 0 0 0 0 GPRESSURE: 220400 0 0 0 0 0 0 0 0 0 PRESSAVG: 220400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220400 0 0 0 0 0 0 0 0 0 ENERGY: 220400 3739.6073 6138.3296 5192.6686 1192.5692 -45.3516 -1787.1344 0.0000 11387.1298 7170.5027 32988.3210 298.1624 25817.8184 33056.0631 299.9167 PRESSURE: 220500 0 0 0 0 0 0 0 0 0 GPRESSURE: 220500 0 0 0 0 0 0 0 0 0 PRESSAVG: 220500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220500 0 0 0 0 0 0 0 0 0 ENERGY: 220500 3746.3540 6085.7552 5171.5521 1232.9899 -45.4571 -1756.0613 0.0000 11392.0888 7109.9898 32937.2113 295.6461 25827.2215 33000.2111 298.0989 PRESSURE: 220600 0 0 0 0 0 0 0 0 0 GPRESSURE: 220600 0 0 0 0 0 0 0 0 0 PRESSAVG: 220600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220600 0 0 0 0 0 0 0 0 0 ENERGY: 220600 3681.7708 5970.9741 5146.5944 1256.6873 -45.0238 -1717.0718 0.0000 11384.2563 7146.8310 32825.0182 297.1781 25678.1872 32888.8609 296.7545 PRESSURE: 220700 0 0 0 0 0 0 0 0 0 GPRESSURE: 220700 0 0 0 0 0 0 0 0 0 PRESSAVG: 220700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220700 0 0 0 0 0 0 0 0 0 ENERGY: 220700 3734.6953 6038.4481 5176.2420 1200.9984 -44.5787 -1844.2585 0.0000 11381.5717 7188.0913 32831.2095 298.8937 25643.1183 32893.5914 296.3490 PRESSURE: 220800 0 0 0 0 0 0 0 0 0 GPRESSURE: 220800 0 0 0 0 0 0 0 0 0 PRESSAVG: 220800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220800 0 0 0 0 0 0 0 0 0 ENERGY: 220800 3724.3654 6031.5137 5207.0609 1229.6337 -45.7389 -1798.7580 0.0000 11387.9326 7163.7030 32899.7124 297.8796 25736.0094 32964.5504 297.1253 PRESSURE: 220900 0 0 0 0 0 0 0 0 0 GPRESSURE: 220900 0 0 0 0 0 0 0 0 0 PRESSAVG: 220900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220900 0 0 0 0 0 0 0 0 0 ENERGY: 220900 3717.1392 6061.9726 5156.5331 1268.0091 -44.8827 -1800.9825 0.0000 11398.8155 7108.0356 32864.6398 295.5649 25756.6042 32925.9977 297.0637 PRESSURE: 221000 0 0 0 0 0 0 0 0 0 GPRESSURE: 221000 0 0 0 0 0 0 0 0 0 PRESSAVG: 221000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221000 0 0 0 0 0 0 0 0 0 TIMING: 221000 CPU: 4234.39, 0.0190546/step Wall: 4254.27, 0.01915/step, 1.49476 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 221000 3737.0860 6005.2597 5155.0871 1270.0688 -45.0832 -1742.0094 0.0000 11393.2295 7043.4037 32817.0422 292.8774 25773.6385 32874.7928 296.2981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 221000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 221000 WRITING COORDINATES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 221100 0 0 0 0 0 0 0 0 0 GPRESSURE: 221100 0 0 0 0 0 0 0 0 0 PRESSAVG: 221100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221100 0 0 0 0 0 0 0 0 0 ENERGY: 221100 3798.9477 5976.0202 5140.8520 1243.5417 -45.6486 -1781.3289 0.0000 11395.0343 7150.6831 32878.1015 297.3382 25727.4184 32935.3817 296.8182 PRESSURE: 221200 0 0 0 0 0 0 0 0 0 GPRESSURE: 221200 0 0 0 0 0 0 0 0 0 PRESSAVG: 221200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221200 0 0 0 0 0 0 0 0 0 ENERGY: 221200 3753.9391 6030.3177 5186.4264 1209.5421 -44.7085 -1782.3117 0.0000 11393.8106 7093.7684 32840.7841 294.9716 25747.0157 32902.6323 297.9803 PRESSURE: 221300 0 0 0 0 0 0 0 0 0 GPRESSURE: 221300 0 0 0 0 0 0 0 0 0 PRESSAVG: 221300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221300 0 0 0 0 0 0 0 0 0 ENERGY: 221300 3765.3736 6130.5118 5159.3096 1226.9509 -44.8056 -1807.3322 0.0000 11390.5423 7015.5353 32836.0859 291.7186 25820.5505 32900.0934 296.0924 PRESSURE: 221400 0 0 0 0 0 0 0 0 0 GPRESSURE: 221400 0 0 0 0 0 0 0 0 0 PRESSAVG: 221400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221400 0 0 0 0 0 0 0 0 0 ENERGY: 221400 3742.4877 5996.6879 5162.9182 1217.1192 -45.4070 -1754.7715 0.0000 11390.3790 7118.8246 32828.2381 296.0135 25709.4134 32890.6652 295.3224 PRESSURE: 221500 0 0 0 0 0 0 0 0 0 GPRESSURE: 221500 0 0 0 0 0 0 0 0 0 PRESSAVG: 221500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221500 0 0 0 0 0 0 0 0 0 ENERGY: 221500 3751.8730 6084.7230 5097.2690 1218.2446 -44.5784 -1828.4957 0.0000 11391.3830 7076.8611 32747.2795 294.2686 25670.4184 32814.3156 294.1900 PRESSURE: 221600 0 0 0 0 0 0 0 0 0 GPRESSURE: 221600 0 0 0 0 0 0 0 0 0 PRESSAVG: 221600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221600 0 0 0 0 0 0 0 0 0 ENERGY: 221600 3744.0523 6003.7509 5176.5508 1290.0345 -43.0018 -1753.8662 0.0000 11380.9990 7126.8984 32925.4178 296.3492 25798.5194 32987.3234 295.7881 PRESSURE: 221700 0 0 0 0 0 0 0 0 0 GPRESSURE: 221700 0 0 0 0 0 0 0 0 0 PRESSAVG: 221700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221700 0 0 0 0 0 0 0 0 0 ENERGY: 221700 3803.4948 6074.5914 5167.0973 1223.1418 -46.5443 -1816.4654 0.0000 11376.8228 7065.6090 32847.7473 293.8007 25782.1383 32913.5181 297.5326 PRESSURE: 221800 0 0 0 0 0 0 0 0 0 GPRESSURE: 221800 0 0 0 0 0 0 0 0 0 PRESSAVG: 221800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221800 0 0 0 0 0 0 0 0 0 ENERGY: 221800 3742.5039 6021.4764 5140.7674 1248.3242 -45.0763 -1786.3766 0.0000 11379.5776 7181.4770 32882.6736 298.6187 25701.1966 32937.5974 296.8472 PRESSURE: 221900 0 0 0 0 0 0 0 0 0 GPRESSURE: 221900 0 0 0 0 0 0 0 0 0 PRESSAVG: 221900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221900 0 0 0 0 0 0 0 0 0 ENERGY: 221900 3679.9839 6031.2339 5111.6914 1267.8485 -45.8064 -1693.1702 0.0000 11377.9689 7093.9795 32823.7296 294.9804 25729.7500 32887.6836 296.8510 PRESSURE: 222000 0 0 0 0 0 0 0 0 0 GPRESSURE: 222000 0 0 0 0 0 0 0 0 0 PRESSAVG: 222000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222000 0 0 0 0 0 0 0 0 0 TIMING: 222000 CPU: 4253.4, 0.0190054/step Wall: 4273.35, 0.0190749/step, 1.4836 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 222000 3722.4106 6021.5847 5183.6278 1212.1253 -44.3516 -1756.1700 0.0000 11387.7557 7078.4782 32805.4606 294.3358 25726.9824 32867.1721 295.7740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 222000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 222000 WRITING COORDINATES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 222100 0 0 0 0 0 0 0 0 0 GPRESSURE: 222100 0 0 0 0 0 0 0 0 0 PRESSAVG: 222100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222100 0 0 0 0 0 0 0 0 0 ENERGY: 222100 3711.0565 5995.2498 5177.3362 1244.1519 -43.3279 -1733.9028 0.0000 11394.9657 7094.5950 32840.1242 295.0060 25745.5292 32899.6504 296.0098 PRESSURE: 222200 0 0 0 0 0 0 0 0 0 GPRESSURE: 222200 0 0 0 0 0 0 0 0 0 PRESSAVG: 222200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222200 0 0 0 0 0 0 0 0 0 ENERGY: 222200 3623.6847 6045.2405 5181.9879 1253.9496 -43.9983 -1774.1743 0.0000 11391.3815 7199.0071 32877.0788 299.3476 25678.0717 32936.2795 295.7937 PRESSURE: 222300 0 0 0 0 0 0 0 0 0 GPRESSURE: 222300 0 0 0 0 0 0 0 0 0 PRESSAVG: 222300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222300 0 0 0 0 0 0 0 0 0 ENERGY: 222300 3738.2626 5997.9434 5198.0107 1256.4972 -43.7195 -1742.6281 0.0000 11393.9261 7258.4928 33056.7853 301.8212 25798.2925 33121.5368 299.2189 PRESSURE: 222400 0 0 0 0 0 0 0 0 0 GPRESSURE: 222400 0 0 0 0 0 0 0 0 0 PRESSAVG: 222400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222400 0 0 0 0 0 0 0 0 0 ENERGY: 222400 3738.7834 6072.0006 5134.2441 1241.8577 -45.3347 -1738.2979 0.0000 11389.4271 7305.0704 33097.7507 303.7579 25792.6803 33159.2664 300.2521 PRESSURE: 222500 0 0 0 0 0 0 0 0 0 GPRESSURE: 222500 0 0 0 0 0 0 0 0 0 PRESSAVG: 222500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222500 0 0 0 0 0 0 0 0 0 ENERGY: 222500 3726.9203 6031.7847 5148.6346 1251.5697 -44.3278 -1768.2678 0.0000 11390.9239 7343.2596 33080.4972 305.3459 25737.2376 33144.2061 301.9890 PRESSURE: 222600 0 0 0 0 0 0 0 0 0 GPRESSURE: 222600 0 0 0 0 0 0 0 0 0 PRESSAVG: 222600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222600 0 0 0 0 0 0 0 0 0 ENERGY: 222600 3728.7643 6089.3280 5176.0910 1218.9489 -44.7287 -1785.6460 0.0000 11388.6428 7285.4368 33056.8371 302.9415 25771.4003 33120.6290 300.6839 PRESSURE: 222700 0 0 0 0 0 0 0 0 0 GPRESSURE: 222700 0 0 0 0 0 0 0 0 0 PRESSAVG: 222700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222700 0 0 0 0 0 0 0 0 0 ENERGY: 222700 3742.9072 6027.7549 5178.7252 1237.4198 -44.0868 -1803.8042 0.0000 11384.0625 7291.4959 33014.4744 303.1935 25722.9786 33078.9008 300.4601 PRESSURE: 222800 0 0 0 0 0 0 0 0 0 GPRESSURE: 222800 0 0 0 0 0 0 0 0 0 PRESSAVG: 222800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222800 0 0 0 0 0 0 0 0 0 ENERGY: 222800 3762.3749 6017.2507 5159.8135 1249.8170 -43.5692 -1714.0332 0.0000 11376.9066 7216.0533 33024.6136 300.0565 25808.5603 33087.7249 300.1013 PRESSURE: 222900 0 0 0 0 0 0 0 0 0 GPRESSURE: 222900 0 0 0 0 0 0 0 0 0 PRESSAVG: 222900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222900 0 0 0 0 0 0 0 0 0 ENERGY: 222900 3718.2726 6048.7148 5160.7723 1287.9896 -44.0563 -1739.2622 0.0000 11378.6775 7057.9912 32869.0996 293.4839 25811.1084 32930.1784 298.8065 PRESSURE: 223000 0 0 0 0 0 0 0 0 0 GPRESSURE: 223000 0 0 0 0 0 0 0 0 0 PRESSAVG: 223000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223000 0 0 0 0 0 0 0 0 0 TIMING: 223000 CPU: 4272.44, 0.0190465/step Wall: 4292.46, 0.0191104/step, 1.48106 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 223000 3740.9453 6187.8652 5183.2689 1222.0594 -44.9157 -1817.0279 0.0000 11385.6467 7178.3009 33036.1428 298.4866 25857.8418 33098.1849 298.5470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 223000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 223000 WRITING COORDINATES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 223100 0 0 0 0 0 0 0 0 0 GPRESSURE: 223100 0 0 0 0 0 0 0 0 0 PRESSAVG: 223100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223100 0 0 0 0 0 0 0 0 0 ENERGY: 223100 3710.9826 6098.5554 5206.2213 1235.2771 -44.2217 -1775.4514 0.0000 11381.4031 7196.4085 33009.1748 299.2396 25812.7663 33072.1132 299.4880 PRESSURE: 223200 0 0 0 0 0 0 0 0 0 GPRESSURE: 223200 0 0 0 0 0 0 0 0 0 PRESSAVG: 223200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223200 0 0 0 0 0 0 0 0 0 ENERGY: 223200 3680.7175 6103.9993 5224.7012 1195.9062 -43.4034 -1842.0316 0.0000 11381.6289 7309.3073 33010.8253 303.9341 25701.5180 33075.3948 299.5548 PRESSURE: 223300 0 0 0 0 0 0 0 0 0 GPRESSURE: 223300 0 0 0 0 0 0 0 0 0 PRESSAVG: 223300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223300 0 0 0 0 0 0 0 0 0 ENERGY: 223300 3671.1867 6087.8274 5180.5475 1232.9639 -41.1524 -1758.2349 0.0000 11381.9452 7171.9623 32927.0457 298.2231 25755.0834 32989.5511 299.6450 PRESSURE: 223400 0 0 0 0 0 0 0 0 0 GPRESSURE: 223400 0 0 0 0 0 0 0 0 0 PRESSAVG: 223400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223400 0 0 0 0 0 0 0 0 0 ENERGY: 223400 3799.3745 5951.3422 5162.0109 1263.8010 -42.3303 -1743.5752 0.0000 11383.6835 7229.7254 33004.0319 300.6250 25774.3065 33064.1102 299.6490 PRESSURE: 223500 0 0 0 0 0 0 0 0 0 GPRESSURE: 223500 0 0 0 0 0 0 0 0 0 PRESSAVG: 223500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223500 0 0 0 0 0 0 0 0 0 ENERGY: 223500 3657.0924 6150.8241 5214.9309 1249.7197 -43.9184 -1816.5127 0.0000 11376.5380 7143.9955 32932.6696 297.0602 25788.6741 32992.3914 299.7009 PRESSURE: 223600 0 0 0 0 0 0 0 0 0 GPRESSURE: 223600 0 0 0 0 0 0 0 0 0 PRESSAVG: 223600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223600 0 0 0 0 0 0 0 0 0 ENERGY: 223600 3659.6196 5989.9815 5175.3397 1213.7346 -45.4390 -1754.3366 0.0000 11376.3602 7415.4026 33030.6627 308.3458 25615.2601 33094.3305 300.3342 PRESSURE: 223700 0 0 0 0 0 0 0 0 0 GPRESSURE: 223700 0 0 0 0 0 0 0 0 0 PRESSAVG: 223700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223700 0 0 0 0 0 0 0 0 0 ENERGY: 223700 3758.9140 6167.1674 5188.8699 1239.3902 -45.6054 -1817.6975 0.0000 11382.0851 7237.4156 33110.5393 300.9447 25873.1237 33170.4252 302.0804 PRESSURE: 223800 0 0 0 0 0 0 0 0 0 GPRESSURE: 223800 0 0 0 0 0 0 0 0 0 PRESSAVG: 223800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223800 0 0 0 0 0 0 0 0 0 ENERGY: 223800 3821.2366 6055.3100 5219.3161 1240.7375 -46.9803 -1769.6215 0.0000 11376.0196 7241.5294 33137.5475 301.1158 25896.0181 33196.9619 301.4156 PRESSURE: 223900 0 0 0 0 0 0 0 0 0 GPRESSURE: 223900 0 0 0 0 0 0 0 0 0 PRESSAVG: 223900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223900 0 0 0 0 0 0 0 0 0 ENERGY: 223900 3736.9234 6033.3464 5223.5785 1237.8940 -46.1733 -1766.0487 0.0000 11375.2502 7219.7311 33014.5015 300.2094 25794.7704 33072.7684 301.6629 PRESSURE: 224000 0 0 0 0 0 0 0 0 0 GPRESSURE: 224000 0 0 0 0 0 0 0 0 0 PRESSAVG: 224000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224000 0 0 0 0 0 0 0 0 0 TIMING: 224000 CPU: 4291.53, 0.0190841/step Wall: 4311.63, 0.0191695/step, 1.48031 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 224000 3651.7217 6039.5220 5246.1280 1217.9030 -46.8472 -1732.2140 0.0000 11376.0510 7164.0690 32916.3335 297.8949 25752.2646 32983.7953 298.3987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 224000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 224000 WRITING COORDINATES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 224100 0 0 0 0 0 0 0 0 0 GPRESSURE: 224100 0 0 0 0 0 0 0 0 0 PRESSAVG: 224100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224100 0 0 0 0 0 0 0 0 0 ENERGY: 224100 3706.0436 6033.1866 5143.9049 1232.1405 -47.0542 -1788.7955 0.0000 11379.1102 7195.3810 32853.9170 299.1969 25658.5361 32922.4122 296.5474 PRESSURE: 224200 0 0 0 0 0 0 0 0 0 GPRESSURE: 224200 0 0 0 0 0 0 0 0 0 PRESSAVG: 224200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224200 0 0 0 0 0 0 0 0 0 ENERGY: 224200 3688.1336 6037.0214 5198.7010 1260.9638 -46.4253 -1809.4837 0.0000 11384.7508 7160.9875 32874.6491 297.7667 25713.6617 32932.5520 296.9046 LDB: ============= START OF LOAD BALANCING ============== 4317.52 LDB: ============== END OF LOAD BALANCING =============== 4317.52 LDB: =============== DONE WITH MIGRATION ================ 4317.52 PRESSURE: 224300 0 0 0 0 0 0 0 0 0 GPRESSURE: 224300 0 0 0 0 0 0 0 0 0 PRESSAVG: 224300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224300 0 0 0 0 0 0 0 0 0 ENERGY: 224300 3737.2570 6053.5454 5232.8997 1232.6636 -45.0716 -1756.3819 0.0000 11384.3849 7069.7286 32909.0258 293.9720 25839.2972 32968.0634 297.5570 LDB: ============= START OF LOAD BALANCING ============== 4319.45 LDB: ============== END OF LOAD BALANCING =============== 4319.45 LDB: =============== DONE WITH MIGRATION ================ 4319.45 PRESSURE: 224400 0 0 0 0 0 0 0 0 0 GPRESSURE: 224400 0 0 0 0 0 0 0 0 0 PRESSAVG: 224400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224400 0 0 0 0 0 0 0 0 0 ENERGY: 224400 3708.9974 6091.4235 5206.3396 1250.1481 -46.0661 -1807.6736 0.0000 11394.3837 7108.6580 32906.2107 295.5908 25797.5528 32963.1217 297.8532 PRESSURE: 224500 0 0 0 0 0 0 0 0 0 GPRESSURE: 224500 0 0 0 0 0 0 0 0 0 PRESSAVG: 224500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224500 0 0 0 0 0 0 0 0 0 ENERGY: 224500 3693.6659 6110.6954 5127.6132 1240.9311 -44.5755 -1790.0910 0.0000 11390.1239 7193.8331 32922.1959 299.1325 25728.3628 32985.0487 298.9179 PRESSURE: 224600 0 0 0 0 0 0 0 0 0 GPRESSURE: 224600 0 0 0 0 0 0 0 0 0 PRESSAVG: 224600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224600 0 0 0 0 0 0 0 0 0 ENERGY: 224600 3721.4306 6038.8652 5149.9852 1270.8247 -44.4289 -1785.5097 0.0000 11394.7740 7219.4714 32965.4126 300.1986 25745.9412 33027.4587 297.9177 PRESSURE: 224700 0 0 0 0 0 0 0 0 0 GPRESSURE: 224700 0 0 0 0 0 0 0 0 0 PRESSAVG: 224700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224700 0 0 0 0 0 0 0 0 0 ENERGY: 224700 3735.8299 6075.3708 5152.3791 1190.3482 -45.9740 -1774.0926 0.0000 11396.6592 7142.5094 32873.0299 296.9984 25730.5205 32931.6788 297.2470 PRESSURE: 224800 0 0 0 0 0 0 0 0 0 GPRESSURE: 224800 0 0 0 0 0 0 0 0 0 PRESSAVG: 224800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224800 0 0 0 0 0 0 0 0 0 ENERGY: 224800 3741.5450 6044.3375 5200.7283 1220.8152 -43.9120 -1845.5264 0.0000 11396.2493 7117.6575 32831.8943 295.9650 25714.2368 32897.6258 296.2004 PRESSURE: 224900 0 0 0 0 0 0 0 0 0 GPRESSURE: 224900 0 0 0 0 0 0 0 0 0 PRESSAVG: 224900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224900 0 0 0 0 0 0 0 0 0 ENERGY: 224900 3756.6236 6071.6209 5186.2661 1204.2652 -45.7603 -1794.9500 0.0000 11397.4528 7128.3160 32903.8342 296.4082 25775.5182 32959.4097 296.0487 PRESSURE: 225000 0 0 0 0 0 0 0 0 0 GPRESSURE: 225000 0 0 0 0 0 0 0 0 0 PRESSAVG: 225000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225000 0 0 0 0 0 0 0 0 0 TIMING: 225000 CPU: 4310.6, 0.0190706/step Wall: 4330.79, 0.0191612/step, 1.47435 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 225000 3679.8228 6043.6833 5176.3258 1234.0054 -45.2792 -1748.6923 0.0000 11391.6301 7086.1681 32817.6640 294.6556 25731.4960 32877.1901 296.1455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 225100 0 0 0 0 0 0 0 0 0 GPRESSURE: 225100 0 0 0 0 0 0 0 0 0 PRESSAVG: 225100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225100 0 0 0 0 0 0 0 0 0 ENERGY: 225100 3644.0995 6080.3173 5173.6981 1223.0038 -45.5688 -1774.9137 0.0000 11387.0058 7102.2008 32789.8427 295.3223 25687.6419 32853.8056 295.3100 PRESSURE: 225200 0 0 0 0 0 0 0 0 0 GPRESSURE: 225200 0 0 0 0 0 0 0 0 0 PRESSAVG: 225200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225200 0 0 0 0 0 0 0 0 0 ENERGY: 225200 3696.5967 6041.8114 5166.0514 1256.8453 -45.6010 -1773.7777 0.0000 11382.2781 7087.7749 32811.9793 294.7224 25724.2043 32872.9841 294.7221 PRESSURE: 225300 0 0 0 0 0 0 0 0 0 GPRESSURE: 225300 0 0 0 0 0 0 0 0 0 PRESSAVG: 225300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225300 0 0 0 0 0 0 0 0 0 ENERGY: 225300 3705.1302 6084.3533 5127.8391 1267.0115 -44.8024 -1797.6685 0.0000 11383.2485 7166.4737 32891.5854 297.9948 25725.1117 32953.4740 297.1029 PRESSURE: 225400 0 0 0 0 0 0 0 0 0 GPRESSURE: 225400 0 0 0 0 0 0 0 0 0 PRESSAVG: 225400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225400 0 0 0 0 0 0 0 0 0 ENERGY: 225400 3771.0138 6072.1704 5144.9626 1212.0180 -47.3492 -1765.6471 0.0000 11380.6946 7102.9166 32870.7796 295.3520 25767.8630 32935.3468 296.7869 PRESSURE: 225500 0 0 0 0 0 0 0 0 0 GPRESSURE: 225500 0 0 0 0 0 0 0 0 0 PRESSAVG: 225500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225500 0 0 0 0 0 0 0 0 0 ENERGY: 225500 3718.7059 6100.4809 5157.5214 1238.8521 -47.1954 -1810.9378 0.0000 11391.0581 7203.8691 32952.3545 299.5498 25748.4853 33017.7354 298.1168 PRESSURE: 225600 0 0 0 0 0 0 0 0 0 GPRESSURE: 225600 0 0 0 0 0 0 0 0 0 PRESSAVG: 225600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225600 0 0 0 0 0 0 0 0 0 ENERGY: 225600 3687.9810 6093.9984 5166.9248 1232.6630 -45.8588 -1719.2621 0.0000 11378.1340 7191.8984 32986.4787 299.0520 25794.5803 33048.1759 298.3245 PRESSURE: 225700 0 0 0 0 0 0 0 0 0 GPRESSURE: 225700 0 0 0 0 0 0 0 0 0 PRESSAVG: 225700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225700 0 0 0 0 0 0 0 0 0 ENERGY: 225700 3718.1740 6121.7374 5235.3674 1212.3193 -46.2438 -1802.1124 0.0000 11385.0340 7187.6705 33011.9464 298.8762 25824.2759 33071.4850 298.7639 PRESSURE: 225800 0 0 0 0 0 0 0 0 0 GPRESSURE: 225800 0 0 0 0 0 0 0 0 0 PRESSAVG: 225800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225800 0 0 0 0 0 0 0 0 0 ENERGY: 225800 3690.2241 6072.4241 5191.9748 1216.9109 -44.5978 -1707.5476 0.0000 11383.2767 7208.3540 33011.0192 299.7363 25802.6653 33071.4789 301.0658 PRESSURE: 225900 0 0 0 0 0 0 0 0 0 GPRESSURE: 225900 0 0 0 0 0 0 0 0 0 PRESSAVG: 225900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225900 0 0 0 0 0 0 0 0 0 ENERGY: 225900 3684.5648 6102.3798 5199.7437 1197.6047 -44.6640 -1791.1860 0.0000 11393.2843 7229.3069 32971.0342 300.6076 25741.7273 33031.2968 299.1902 PRESSURE: 226000 0 0 0 0 0 0 0 0 0 GPRESSURE: 226000 0 0 0 0 0 0 0 0 0 PRESSAVG: 226000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226000 0 0 0 0 0 0 0 0 0 TIMING: 226000 CPU: 4329.66, 0.0190565/step Wall: 4349.92, 0.0191304/step, 1.46666 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 226000 3675.5301 6116.7531 5251.8354 1254.4586 -42.9616 -1777.9509 0.0000 11403.8271 7051.2961 32932.7877 293.2056 25881.4916 32996.3593 297.5498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 226000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 226000 WRITING COORDINATES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 226100 0 0 0 0 0 0 0 0 0 GPRESSURE: 226100 0 0 0 0 0 0 0 0 0 PRESSAVG: 226100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226100 0 0 0 0 0 0 0 0 0 ENERGY: 226100 3689.0644 6043.5624 5177.4740 1226.3391 -44.4091 -1810.3179 0.0000 11395.4268 7195.9397 32873.0793 299.2201 25677.1396 32938.8463 297.2230 PRESSURE: 226200 0 0 0 0 0 0 0 0 0 GPRESSURE: 226200 0 0 0 0 0 0 0 0 0 PRESSAVG: 226200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226200 0 0 0 0 0 0 0 0 0 ENERGY: 226200 3659.8827 6114.9649 5209.3800 1215.8176 -45.9058 -1745.4631 0.0000 11396.0405 7160.6804 32965.3972 297.7539 25804.7168 33026.9558 297.5285 PRESSURE: 226300 0 0 0 0 0 0 0 0 0 GPRESSURE: 226300 0 0 0 0 0 0 0 0 0 PRESSAVG: 226300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226300 0 0 0 0 0 0 0 0 0 ENERGY: 226300 3682.8751 6017.4306 5185.3672 1265.2482 -47.4652 -1773.0953 0.0000 11400.6727 7230.4804 32961.5137 300.6564 25731.0333 33023.2483 298.1850 PRESSURE: 226400 0 0 0 0 0 0 0 0 0 GPRESSURE: 226400 0 0 0 0 0 0 0 0 0 PRESSAVG: 226400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226400 0 0 0 0 0 0 0 0 0 ENERGY: 226400 3715.4034 6174.0229 5159.7943 1204.8885 -45.4734 -1781.5078 0.0000 11396.3917 7228.8687 33052.3884 300.5893 25823.5197 33109.7649 299.5289 PRESSURE: 226500 0 0 0 0 0 0 0 0 0 GPRESSURE: 226500 0 0 0 0 0 0 0 0 0 PRESSAVG: 226500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226500 0 0 0 0 0 0 0 0 0 ENERGY: 226500 3722.6314 6176.4965 5211.1502 1219.7195 -45.8767 -1806.5520 0.0000 11391.1273 7241.4281 33110.1245 301.1116 25868.6963 33177.1684 301.1635 PRESSURE: 226600 0 0 0 0 0 0 0 0 0 GPRESSURE: 226600 0 0 0 0 0 0 0 0 0 PRESSAVG: 226600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226600 0 0 0 0 0 0 0 0 0 ENERGY: 226600 3769.3404 6061.9712 5169.9883 1273.1887 -44.4923 -1735.5417 0.0000 11386.4414 7139.3820 33020.2779 296.8683 25880.8959 33080.0602 301.2860 PRESSURE: 226700 0 0 0 0 0 0 0 0 0 GPRESSURE: 226700 0 0 0 0 0 0 0 0 0 PRESSAVG: 226700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226700 0 0 0 0 0 0 0 0 0 ENERGY: 226700 3691.1684 6037.0316 5217.0034 1244.7059 -44.5209 -1867.5847 0.0000 11398.4303 7253.4164 32929.6505 301.6101 25676.2340 32999.5532 299.3630 PRESSURE: 226800 0 0 0 0 0 0 0 0 0 GPRESSURE: 226800 0 0 0 0 0 0 0 0 0 PRESSAVG: 226800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226800 0 0 0 0 0 0 0 0 0 ENERGY: 226800 3698.2654 6030.8059 5244.8618 1239.3429 -45.1533 -1762.1472 0.0000 11394.3744 7115.4757 32915.8256 295.8743 25800.3499 32980.7935 297.3232 PRESSURE: 226900 0 0 0 0 0 0 0 0 0 GPRESSURE: 226900 0 0 0 0 0 0 0 0 0 PRESSAVG: 226900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226900 0 0 0 0 0 0 0 0 0 ENERGY: 226900 3749.1351 6065.2837 5197.7907 1198.7691 -45.0283 -1792.2288 0.0000 11388.1614 7158.2210 32920.1040 297.6517 25761.8830 32975.1948 297.7436 PRESSURE: 227000 0 0 0 0 0 0 0 0 0 GPRESSURE: 227000 0 0 0 0 0 0 0 0 0 PRESSAVG: 227000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227000 0 0 0 0 0 0 0 0 0 TIMING: 227000 CPU: 4348.76, 0.0191036/step Wall: 4369.09, 0.0191726/step, 1.46457 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 227000 3629.6941 6092.2883 5212.1702 1228.5403 -44.0011 -1799.1159 0.0000 11393.9272 7124.8942 32838.3973 296.2659 25713.5032 32896.4178 296.6538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 227000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 227000 WRITING COORDINATES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 227100 0 0 0 0 0 0 0 0 0 GPRESSURE: 227100 0 0 0 0 0 0 0 0 0 PRESSAVG: 227100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227100 0 0 0 0 0 0 0 0 0 ENERGY: 227100 3660.9098 6056.2267 5197.2571 1239.8533 -44.2065 -1741.8645 0.0000 11388.7837 7153.8386 32910.7983 297.4695 25756.9597 32971.3695 297.0167 PRESSURE: 227200 0 0 0 0 0 0 0 0 0 GPRESSURE: 227200 0 0 0 0 0 0 0 0 0 PRESSAVG: 227200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227200 0 0 0 0 0 0 0 0 0 ENERGY: 227200 3683.3639 6128.4863 5189.1813 1199.1877 -44.3088 -1830.8873 0.0000 11390.3153 7220.4422 32935.7807 300.2390 25715.3385 33002.2267 297.5400 PRESSURE: 227300 0 0 0 0 0 0 0 0 0 GPRESSURE: 227300 0 0 0 0 0 0 0 0 0 PRESSAVG: 227300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227300 0 0 0 0 0 0 0 0 0 ENERGY: 227300 3784.5929 6055.4022 5239.5660 1275.1889 -47.1035 -1836.2062 0.0000 11395.9734 7159.7007 33027.1144 297.7132 25867.4137 33087.4013 298.2881 PRESSURE: 227400 0 0 0 0 0 0 0 0 0 GPRESSURE: 227400 0 0 0 0 0 0 0 0 0 PRESSAVG: 227400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227400 0 0 0 0 0 0 0 0 0 ENERGY: 227400 3687.8319 6100.2845 5181.9195 1219.7962 -46.3070 -1772.3920 0.0000 11395.7690 7273.5167 33040.4189 302.4459 25766.9021 33111.8418 299.8492 PRESSURE: 227500 0 0 0 0 0 0 0 0 0 GPRESSURE: 227500 0 0 0 0 0 0 0 0 0 PRESSAVG: 227500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227500 0 0 0 0 0 0 0 0 0 ENERGY: 227500 3705.9450 6098.9093 5201.5207 1183.5689 -46.6286 -1794.4083 0.0000 11389.3496 7151.4410 32889.6977 297.3698 25738.2567 32954.1276 299.1013 PRESSURE: 227600 0 0 0 0 0 0 0 0 0 GPRESSURE: 227600 0 0 0 0 0 0 0 0 0 PRESSAVG: 227600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227600 0 0 0 0 0 0 0 0 0 ENERGY: 227600 3656.7171 6114.0307 5182.2672 1245.5796 -45.1872 -1773.8683 0.0000 11383.4898 7190.5790 32953.6079 298.9972 25763.0289 33022.5801 297.8109 PRESSURE: 227700 0 0 0 0 0 0 0 0 0 GPRESSURE: 227700 0 0 0 0 0 0 0 0 0 PRESSAVG: 227700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227700 0 0 0 0 0 0 0 0 0 ENERGY: 227700 3743.4764 6027.9502 5203.8503 1272.2920 -46.3015 -1753.4117 0.0000 11372.2595 7172.9433 32993.0584 298.2639 25820.1151 33053.1976 299.5271 PRESSURE: 227800 0 0 0 0 0 0 0 0 0 GPRESSURE: 227800 0 0 0 0 0 0 0 0 0 PRESSAVG: 227800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227800 0 0 0 0 0 0 0 0 0 ENERGY: 227800 3727.7095 6081.0026 5205.3815 1245.1761 -46.3586 -1719.5646 0.0000 11382.6377 7142.4795 33018.4638 296.9971 25875.9843 33076.3540 300.1427 PRESSURE: 227900 0 0 0 0 0 0 0 0 0 GPRESSURE: 227900 0 0 0 0 0 0 0 0 0 PRESSAVG: 227900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227900 0 0 0 0 0 0 0 0 0 ENERGY: 227900 3689.9518 6048.9797 5184.2108 1245.3791 -46.1639 -1721.9664 0.0000 11393.7967 7181.7059 32975.8936 298.6282 25794.1878 33034.3596 299.8822 PRESSURE: 228000 0 0 0 0 0 0 0 0 0 GPRESSURE: 228000 0 0 0 0 0 0 0 0 0 PRESSAVG: 228000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228000 0 0 0 0 0 0 0 0 0 TIMING: 228000 CPU: 4367.89, 0.0191283/step Wall: 4388.36, 0.0192637/step, 1.46618 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 228000 3691.8833 6130.6808 5158.1291 1312.7889 -47.0140 -1844.4304 0.0000 11386.3781 7195.2682 32983.6841 299.1922 25788.4159 33039.3895 300.9705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 228000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 228000 WRITING COORDINATES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 228100 0 0 0 0 0 0 0 0 0 GPRESSURE: 228100 0 0 0 0 0 0 0 0 0 PRESSAVG: 228100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228100 0 0 0 0 0 0 0 0 0 ENERGY: 228100 3719.4046 6083.3249 5146.3419 1246.2777 -45.7315 -1770.1091 0.0000 11380.7890 7200.9020 32961.1996 299.4264 25760.2976 33022.3079 298.8912 PRESSURE: 228200 0 0 0 0 0 0 0 0 0 GPRESSURE: 228200 0 0 0 0 0 0 0 0 0 PRESSAVG: 228200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228200 0 0 0 0 0 0 0 0 0 ENERGY: 228200 3728.4194 6066.4099 5179.4101 1273.6717 -44.0176 -1733.5552 0.0000 11378.2097 7192.6022 33041.1501 299.0813 25848.5479 33100.2797 299.4777 LDB: ============= START OF LOAD BALANCING ============== 4394.24 LDB: ============== END OF LOAD BALANCING =============== 4394.24 LDB: =============== DONE WITH MIGRATION ================ 4394.24 PRESSURE: 228300 0 0 0 0 0 0 0 0 0 GPRESSURE: 228300 0 0 0 0 0 0 0 0 0 PRESSAVG: 228300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228300 0 0 0 0 0 0 0 0 0 ENERGY: 228300 3715.3222 6169.3896 5170.6843 1213.9714 -46.0924 -1795.9892 0.0000 11381.3201 7168.3569 32976.9629 298.0732 25808.6060 33043.1933 299.9468 LDB: ============= START OF LOAD BALANCING ============== 4396.17 LDB: ============== END OF LOAD BALANCING =============== 4396.17 LDB: =============== DONE WITH MIGRATION ================ 4396.17 PRESSURE: 228400 0 0 0 0 0 0 0 0 0 GPRESSURE: 228400 0 0 0 0 0 0 0 0 0 PRESSAVG: 228400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228400 0 0 0 0 0 0 0 0 0 ENERGY: 228400 3720.2894 5986.3835 5129.8628 1236.1022 -45.2501 -1789.5690 0.0000 11393.7591 7337.2986 32968.8766 305.0981 25631.5780 33038.2076 299.1996 PRESSURE: 228500 0 0 0 0 0 0 0 0 0 GPRESSURE: 228500 0 0 0 0 0 0 0 0 0 PRESSAVG: 228500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228500 0 0 0 0 0 0 0 0 0 ENERGY: 228500 3795.6636 6008.1296 5230.3009 1249.6736 -44.9808 -1858.0966 0.0000 11404.1072 7258.7309 33043.5283 301.8311 25784.7974 33112.2148 299.4743 PRESSURE: 228600 0 0 0 0 0 0 0 0 0 GPRESSURE: 228600 0 0 0 0 0 0 0 0 0 PRESSAVG: 228600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228600 0 0 0 0 0 0 0 0 0 ENERGY: 228600 3704.3968 6058.0801 5237.6195 1279.1949 -47.5454 -1755.7449 0.0000 11401.7018 7152.1655 33029.8681 297.3999 25877.7026 33089.8205 300.2773 PRESSURE: 228700 0 0 0 0 0 0 0 0 0 GPRESSURE: 228700 0 0 0 0 0 0 0 0 0 PRESSAVG: 228700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228700 0 0 0 0 0 0 0 0 0 ENERGY: 228700 3664.5419 5978.7151 5205.6057 1238.6472 -46.5647 -1648.1099 0.0000 11405.0852 7212.9725 33010.8930 299.9283 25797.9205 33067.1321 299.3832 PRESSURE: 228800 0 0 0 0 0 0 0 0 0 GPRESSURE: 228800 0 0 0 0 0 0 0 0 0 PRESSAVG: 228800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228800 0 0 0 0 0 0 0 0 0 ENERGY: 228800 3777.5718 5974.3500 5180.1974 1283.1463 -46.4384 -1798.5539 0.0000 11411.5696 7261.6237 33043.4665 301.9514 25781.8428 33106.2137 300.1122 PRESSURE: 228900 0 0 0 0 0 0 0 0 0 GPRESSURE: 228900 0 0 0 0 0 0 0 0 0 PRESSAVG: 228900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228900 0 0 0 0 0 0 0 0 0 ENERGY: 228900 3778.7540 6152.6453 5116.9388 1244.4069 -44.7022 -1817.6482 0.0000 11404.2739 7131.9064 32966.5750 296.5575 25834.6686 33031.6724 299.6233 PRESSURE: 229000 0 0 0 0 0 0 0 0 0 GPRESSURE: 229000 0 0 0 0 0 0 0 0 0 PRESSAVG: 229000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229000 0 0 0 0 0 0 0 0 0 TIMING: 229000 CPU: 4386.98, 0.0190891/step Wall: 4407.52, 0.0191616/step, 1.45309 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 229000 3755.5382 6183.8289 5179.7465 1236.2975 -47.0938 -1789.2650 0.0000 11400.5393 7129.1423 33048.7339 296.4425 25919.5916 33110.4458 300.3526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 229000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 229000 WRITING COORDINATES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 229100 0 0 0 0 0 0 0 0 0 GPRESSURE: 229100 0 0 0 0 0 0 0 0 0 PRESSAVG: 229100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229100 0 0 0 0 0 0 0 0 0 ENERGY: 229100 3719.5957 6096.3009 5182.3164 1232.8983 -45.9855 -1742.9356 0.0000 11401.1302 7216.2680 33059.5883 300.0654 25843.3203 33120.7836 300.1774 PRESSURE: 229200 0 0 0 0 0 0 0 0 0 GPRESSURE: 229200 0 0 0 0 0 0 0 0 0 PRESSAVG: 229200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229200 0 0 0 0 0 0 0 0 0 ENERGY: 229200 3779.5884 6026.6926 5173.5370 1265.2975 -45.1525 -1761.6782 0.0000 11400.4844 7185.6276 33024.3969 298.7913 25838.7692 33084.8098 300.4873 PRESSURE: 229300 0 0 0 0 0 0 0 0 0 GPRESSURE: 229300 0 0 0 0 0 0 0 0 0 PRESSAVG: 229300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229300 0 0 0 0 0 0 0 0 0 ENERGY: 229300 3723.7573 6123.3272 5240.4870 1234.4465 -45.5562 -1791.0039 0.0000 11399.2541 7116.7722 33001.4842 295.9282 25884.7120 33060.2945 299.0813 PRESSURE: 229400 0 0 0 0 0 0 0 0 0 GPRESSURE: 229400 0 0 0 0 0 0 0 0 0 PRESSAVG: 229400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229400 0 0 0 0 0 0 0 0 0 ENERGY: 229400 3644.0331 6070.9179 5256.7495 1214.1812 -46.6016 -1736.2644 0.0000 11387.2682 7259.2448 33049.5286 301.8524 25790.2838 33112.7504 299.2531 PRESSURE: 229500 0 0 0 0 0 0 0 0 0 GPRESSURE: 229500 0 0 0 0 0 0 0 0 0 PRESSAVG: 229500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229500 0 0 0 0 0 0 0 0 0 ENERGY: 229500 3729.5521 6133.7770 5196.6775 1226.6316 -47.3907 -1827.7730 0.0000 11392.3499 7230.8216 33034.6459 300.6705 25803.8244 33094.9998 301.3282 PRESSURE: 229600 0 0 0 0 0 0 0 0 0 GPRESSURE: 229600 0 0 0 0 0 0 0 0 0 PRESSAVG: 229600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229600 0 0 0 0 0 0 0 0 0 ENERGY: 229600 3763.7108 6052.3676 5202.8005 1255.2342 -46.5713 -1821.2200 0.0000 11395.6048 7221.1705 33023.0970 300.2692 25801.9266 33084.4884 299.3907 PRESSURE: 229700 0 0 0 0 0 0 0 0 0 GPRESSURE: 229700 0 0 0 0 0 0 0 0 0 PRESSAVG: 229700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229700 0 0 0 0 0 0 0 0 0 ENERGY: 229700 3725.2010 6083.3345 5197.4641 1227.8343 -46.1800 -1792.8566 0.0000 11393.1359 7201.7467 32989.6798 299.4616 25787.9330 33062.3347 300.1445 PRESSURE: 229800 0 0 0 0 0 0 0 0 0 GPRESSURE: 229800 0 0 0 0 0 0 0 0 0 PRESSAVG: 229800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229800 0 0 0 0 0 0 0 0 0 ENERGY: 229800 3701.7131 6007.3829 5214.2850 1243.0044 -48.7280 -1800.6895 0.0000 11399.4357 7265.7208 32982.1246 302.1217 25716.4038 33050.4400 299.6633 PRESSURE: 229900 0 0 0 0 0 0 0 0 0 GPRESSURE: 229900 0 0 0 0 0 0 0 0 0 PRESSAVG: 229900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229900 0 0 0 0 0 0 0 0 0 ENERGY: 229900 3728.8180 6064.2167 5184.5429 1256.6879 -47.7384 -1722.5461 0.0000 11402.1947 7142.7148 33008.8905 297.0069 25866.1757 33060.2577 299.5504 PRESSURE: 230000 0 0 0 0 0 0 0 0 0 GPRESSURE: 230000 0 0 0 0 0 0 0 0 0 PRESSAVG: 230000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230000 0 0 0 0 0 0 0 0 0 TIMING: 230000 CPU: 4406.06, 0.0190859/step Wall: 4426.67, 0.0191515/step, 1.447 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230000 3648.4784 6114.1656 5203.1457 1219.4076 -47.6451 -1797.0100 0.0000 11402.3644 7174.1005 32917.0072 298.3120 25742.9067 32983.0779 298.7650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 230100 0 0 0 0 0 0 0 0 0 GPRESSURE: 230100 0 0 0 0 0 0 0 0 0 PRESSAVG: 230100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230100 0 0 0 0 0 0 0 0 0 ENERGY: 230100 3689.0704 6004.3753 5197.4543 1216.2081 -46.5318 -1752.4988 0.0000 11402.7861 7072.1867 32783.0503 294.0742 25710.8636 32842.0866 296.0661 PRESSURE: 230200 0 0 0 0 0 0 0 0 0 GPRESSURE: 230200 0 0 0 0 0 0 0 0 0 PRESSAVG: 230200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230200 0 0 0 0 0 0 0 0 0 ENERGY: 230200 3734.8060 5976.4260 5229.2320 1270.9865 -46.4881 -1772.4869 0.0000 11402.6178 7142.7911 32937.8845 297.0101 25795.0934 33000.6881 297.3940 PRESSURE: 230300 0 0 0 0 0 0 0 0 0 GPRESSURE: 230300 0 0 0 0 0 0 0 0 0 PRESSAVG: 230300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230300 0 0 0 0 0 0 0 0 0 ENERGY: 230300 3799.9343 5980.2856 5225.6532 1258.6762 -46.7754 -1851.9737 0.0000 11399.1197 7137.4351 32902.3551 296.7874 25764.9200 32961.6834 297.3167 PRESSURE: 230400 0 0 0 0 0 0 0 0 0 GPRESSURE: 230400 0 0 0 0 0 0 0 0 0 PRESSAVG: 230400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230400 0 0 0 0 0 0 0 0 0 ENERGY: 230400 3674.8558 6058.8640 5187.8706 1249.1903 -46.6915 -1795.9130 0.0000 11395.8321 7206.9589 32930.9672 299.6783 25724.0083 32996.6703 298.4709 PRESSURE: 230500 0 0 0 0 0 0 0 0 0 GPRESSURE: 230500 0 0 0 0 0 0 0 0 0 PRESSAVG: 230500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230500 0 0 0 0 0 0 0 0 0 ENERGY: 230500 3652.9619 6172.7399 5193.8049 1209.9644 -47.1870 -1852.5246 0.0000 11402.3592 7107.7219 32839.8405 295.5518 25732.1186 32896.8219 298.0474 PRESSURE: 230600 0 0 0 0 0 0 0 0 0 GPRESSURE: 230600 0 0 0 0 0 0 0 0 0 PRESSAVG: 230600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230600 0 0 0 0 0 0 0 0 0 ENERGY: 230600 3655.6730 6062.9684 5199.0975 1241.5242 -46.3355 -1783.1205 0.0000 11386.8783 7096.8072 32813.4926 295.0980 25716.6855 32866.7536 296.3269 PRESSURE: 230700 0 0 0 0 0 0 0 0 0 GPRESSURE: 230700 0 0 0 0 0 0 0 0 0 PRESSAVG: 230700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230700 0 0 0 0 0 0 0 0 0 ENERGY: 230700 3690.9011 6094.1485 5155.7271 1286.7434 -46.7531 -1827.0378 0.0000 11381.3177 7101.1226 32836.1693 295.2774 25735.0468 32895.1435 297.3648 PRESSURE: 230800 0 0 0 0 0 0 0 0 0 GPRESSURE: 230800 0 0 0 0 0 0 0 0 0 PRESSAVG: 230800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230800 0 0 0 0 0 0 0 0 0 ENERGY: 230800 3665.3837 6035.9021 5187.7642 1203.2196 -46.4504 -1800.8867 0.0000 11384.9695 7178.6203 32808.5223 298.4999 25629.9020 32875.6878 296.4051 PRESSURE: 230900 0 0 0 0 0 0 0 0 0 GPRESSURE: 230900 0 0 0 0 0 0 0 0 0 PRESSAVG: 230900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230900 0 0 0 0 0 0 0 0 0 ENERGY: 230900 3766.2496 5971.8176 5177.5728 1235.3797 -46.4363 -1823.4609 0.0000 11381.9515 7074.7720 32737.8460 294.1817 25663.0741 32792.6414 296.2694 PRESSURE: 231000 0 0 0 0 0 0 0 0 0 GPRESSURE: 231000 0 0 0 0 0 0 0 0 0 PRESSAVG: 231000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231000 0 0 0 0 0 0 0 0 0 TIMING: 231000 CPU: 4425.21, 0.0191437/step Wall: 4445.88, 0.0192094/step, 1.44604 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 231000 3670.5134 6086.9129 5134.4835 1239.1555 -43.8477 -1800.7575 0.0000 11384.2018 7136.2793 32806.9411 296.7393 25670.6618 32865.4253 296.0584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 231000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 231000 WRITING COORDINATES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231100 0 0 0 0 0 0 0 0 0 GPRESSURE: 231100 0 0 0 0 0 0 0 0 0 PRESSAVG: 231100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231100 0 0 0 0 0 0 0 0 0 ENERGY: 231100 3661.8888 6033.6503 5214.5243 1232.7669 -47.3147 -1804.3663 0.0000 11376.9681 7195.5486 32863.6660 299.2038 25668.1174 32933.6848 296.7196 PRESSURE: 231200 0 0 0 0 0 0 0 0 0 GPRESSURE: 231200 0 0 0 0 0 0 0 0 0 PRESSAVG: 231200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231200 0 0 0 0 0 0 0 0 0 ENERGY: 231200 3691.9564 6054.4867 5149.3393 1245.6276 -45.5078 -1777.1168 0.0000 11391.3473 7181.5270 32891.6596 298.6208 25710.1326 32946.9960 297.6504 PRESSURE: 231300 0 0 0 0 0 0 0 0 0 GPRESSURE: 231300 0 0 0 0 0 0 0 0 0 PRESSAVG: 231300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231300 0 0 0 0 0 0 0 0 0 ENERGY: 231300 3724.6162 6011.7014 5204.2388 1263.5570 -45.9998 -1797.0279 0.0000 11395.2147 7096.9492 32853.2496 295.1039 25756.3005 32919.2209 296.9691 PRESSURE: 231400 0 0 0 0 0 0 0 0 0 GPRESSURE: 231400 0 0 0 0 0 0 0 0 0 PRESSAVG: 231400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231400 0 0 0 0 0 0 0 0 0 ENERGY: 231400 3703.0719 6016.2719 5177.7180 1213.4333 -45.8875 -1787.7897 0.0000 11396.1754 7182.5516 32855.5448 298.6634 25672.9932 32917.5176 297.7152 PRESSURE: 231500 0 0 0 0 0 0 0 0 0 GPRESSURE: 231500 0 0 0 0 0 0 0 0 0 PRESSAVG: 231500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231500 0 0 0 0 0 0 0 0 0 ENERGY: 231500 3793.4414 6024.3970 5197.4744 1237.3658 -45.3749 -1806.8983 0.0000 11394.1051 7152.4763 32946.9866 297.4128 25794.5104 33010.7317 297.6260 PRESSURE: 231600 0 0 0 0 0 0 0 0 0 GPRESSURE: 231600 0 0 0 0 0 0 0 0 0 PRESSAVG: 231600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231600 0 0 0 0 0 0 0 0 0 ENERGY: 231600 3729.3065 6109.1702 5191.8991 1251.8862 -44.5112 -1871.7266 0.0000 11395.8094 7190.4151 32952.2488 298.9904 25761.8337 33016.8058 299.6234 PRESSURE: 231700 0 0 0 0 0 0 0 0 0 GPRESSURE: 231700 0 0 0 0 0 0 0 0 0 PRESSAVG: 231700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231700 0 0 0 0 0 0 0 0 0 ENERGY: 231700 3645.2170 6017.8459 5239.7034 1248.4058 -45.2214 -1778.5991 0.0000 11398.6871 7232.0319 32958.0707 300.7209 25726.0388 33023.6296 299.0450 PRESSURE: 231800 0 0 0 0 0 0 0 0 0 GPRESSURE: 231800 0 0 0 0 0 0 0 0 0 PRESSAVG: 231800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231800 0 0 0 0 0 0 0 0 0 ENERGY: 231800 3642.8927 6148.1545 5220.2345 1199.7286 -45.8018 -1864.1237 0.0000 11412.1622 7265.4856 32978.7327 302.1119 25713.2471 33039.4910 299.0043 PRESSURE: 231900 0 0 0 0 0 0 0 0 0 GPRESSURE: 231900 0 0 0 0 0 0 0 0 0 PRESSAVG: 231900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231900 0 0 0 0 0 0 0 0 0 ENERGY: 231900 3711.3430 6120.0831 5169.6205 1231.0642 -44.3579 -1843.2347 0.0000 11405.0658 7193.8805 32943.4645 299.1345 25749.5840 33002.2955 298.4968 PRESSURE: 232000 0 0 0 0 0 0 0 0 0 GPRESSURE: 232000 0 0 0 0 0 0 0 0 0 PRESSAVG: 232000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232000 0 0 0 0 0 0 0 0 0 TIMING: 232000 CPU: 4444.3, 0.0190972/step Wall: 4465.08, 0.019199/step, 1.43992 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 232000 3731.3050 6053.4819 5226.0048 1184.4005 -44.6088 -1832.1301 0.0000 11399.4384 7181.9717 32899.8634 298.6393 25717.8917 32962.0757 298.7741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 232000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 232000 WRITING COORDINATES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 232100 0 0 0 0 0 0 0 0 0 GPRESSURE: 232100 0 0 0 0 0 0 0 0 0 PRESSAVG: 232100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232100 0 0 0 0 0 0 0 0 0 ENERGY: 232100 3748.8404 6004.5753 5231.6541 1239.6525 -43.4651 -1786.1919 0.0000 11393.8902 7113.1998 32902.1553 295.7796 25788.9555 32954.4936 297.0524 PRESSURE: 232200 0 0 0 0 0 0 0 0 0 GPRESSURE: 232200 0 0 0 0 0 0 0 0 0 PRESSAVG: 232200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232200 0 0 0 0 0 0 0 0 0 ENERGY: 232200 3630.2067 6047.9767 5246.0551 1229.2928 -43.8812 -1768.8889 0.0000 11397.0757 7143.2702 32881.1072 297.0300 25737.8370 32945.0811 296.3441 LDB: ============= START OF LOAD BALANCING ============== 4470.96 LDB: ============== END OF LOAD BALANCING =============== 4470.96 LDB: =============== DONE WITH MIGRATION ================ 4470.97 PRESSURE: 232300 0 0 0 0 0 0 0 0 0 GPRESSURE: 232300 0 0 0 0 0 0 0 0 0 PRESSAVG: 232300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232300 0 0 0 0 0 0 0 0 0 ENERGY: 232300 3693.7875 6066.6404 5207.6520 1246.4236 -46.1941 -1807.7334 0.0000 11399.5471 7127.4026 32887.5257 296.3702 25760.1231 32946.7485 297.4706 LDB: ============= START OF LOAD BALANCING ============== 4472.9 LDB: ============== END OF LOAD BALANCING =============== 4472.9 LDB: =============== DONE WITH MIGRATION ================ 4472.9 PRESSURE: 232400 0 0 0 0 0 0 0 0 0 GPRESSURE: 232400 0 0 0 0 0 0 0 0 0 PRESSAVG: 232400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232400 0 0 0 0 0 0 0 0 0 ENERGY: 232400 3694.0774 6060.6758 5169.5000 1260.1475 -45.5556 -1828.9689 0.0000 11401.3257 7192.0554 32903.2572 299.0586 25711.2018 32968.8431 298.4860 PRESSURE: 232500 0 0 0 0 0 0 0 0 0 GPRESSURE: 232500 0 0 0 0 0 0 0 0 0 PRESSAVG: 232500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232500 0 0 0 0 0 0 0 0 0 ENERGY: 232500 3702.0336 6180.8012 5179.8029 1240.6722 -45.0953 -1842.2940 0.0000 11400.0297 7095.0017 32910.9520 295.0229 25815.9503 32969.5114 298.4395 PRESSURE: 232600 0 0 0 0 0 0 0 0 0 GPRESSURE: 232600 0 0 0 0 0 0 0 0 0 PRESSAVG: 232600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232600 0 0 0 0 0 0 0 0 0 ENERGY: 232600 3734.4183 6078.0864 5168.9707 1250.4274 -45.7057 -1876.6916 0.0000 11399.4846 7183.1453 32892.1354 298.6881 25708.9901 32953.3303 297.1725 PRESSURE: 232700 0 0 0 0 0 0 0 0 0 GPRESSURE: 232700 0 0 0 0 0 0 0 0 0 PRESSAVG: 232700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232700 0 0 0 0 0 0 0 0 0 ENERGY: 232700 3746.6613 6045.1147 5154.3520 1235.9902 -47.2557 -1808.6059 0.0000 11399.7865 7227.7422 32953.7851 300.5425 25726.0429 33009.2492 298.7550 PRESSURE: 232800 0 0 0 0 0 0 0 0 0 GPRESSURE: 232800 0 0 0 0 0 0 0 0 0 PRESSAVG: 232800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232800 0 0 0 0 0 0 0 0 0 ENERGY: 232800 3651.9113 6040.0455 5255.4083 1223.2501 -45.0137 -1717.1235 0.0000 11391.8069 7160.5783 32960.8633 297.7497 25800.2850 33021.6850 297.8223 PRESSURE: 232900 0 0 0 0 0 0 0 0 0 GPRESSURE: 232900 0 0 0 0 0 0 0 0 0 PRESSAVG: 232900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232900 0 0 0 0 0 0 0 0 0 ENERGY: 232900 3699.8273 6006.1475 5195.5835 1248.9570 -43.5028 -1748.6971 0.0000 11399.3157 7123.0017 32880.6328 296.1872 25757.6310 32939.6913 297.1891 PRESSURE: 233000 0 0 0 0 0 0 0 0 0 GPRESSURE: 233000 0 0 0 0 0 0 0 0 0 PRESSAVG: 233000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233000 0 0 0 0 0 0 0 0 0 TIMING: 233000 CPU: 4463.38, 0.0190786/step Wall: 4484.24, 0.0191563/step, 1.4314 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 233000 3753.2752 6014.5927 5204.4617 1221.5728 -44.4653 -1794.5455 0.0000 11413.5381 7154.8027 32923.2323 297.5095 25768.4296 32979.4082 296.2427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 233000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 233000 WRITING COORDINATES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 233100 0 0 0 0 0 0 0 0 0 GPRESSURE: 233100 0 0 0 0 0 0 0 0 0 PRESSAVG: 233100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233100 0 0 0 0 0 0 0 0 0 ENERGY: 233100 3574.3204 6097.2206 5235.0731 1217.5246 -44.5238 -1714.7785 0.0000 11404.0296 7172.4565 32941.3226 298.2436 25768.8661 33005.2155 297.3696 PRESSURE: 233200 0 0 0 0 0 0 0 0 0 GPRESSURE: 233200 0 0 0 0 0 0 0 0 0 PRESSAVG: 233200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233200 0 0 0 0 0 0 0 0 0 ENERGY: 233200 3781.3505 6172.5434 5231.6180 1227.5786 -45.1081 -1844.6919 0.0000 11403.4382 7077.6046 33004.3332 294.2995 25926.7286 33065.2000 299.1072 PRESSURE: 233300 0 0 0 0 0 0 0 0 0 GPRESSURE: 233300 0 0 0 0 0 0 0 0 0 PRESSAVG: 233300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233300 0 0 0 0 0 0 0 0 0 ENERGY: 233300 3673.4139 6057.5412 5222.4355 1248.2156 -46.5409 -1800.7530 0.0000 11411.8653 7211.6554 32977.8328 299.8736 25766.1775 33034.1979 298.9982 PRESSURE: 233400 0 0 0 0 0 0 0 0 0 GPRESSURE: 233400 0 0 0 0 0 0 0 0 0 PRESSAVG: 233400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233400 0 0 0 0 0 0 0 0 0 ENERGY: 233400 3702.0110 6095.0575 5172.5793 1220.5130 -46.2174 -1759.2220 0.0000 11413.5489 7127.1679 32925.4382 296.3604 25798.2703 32982.4431 298.1520 PRESSURE: 233500 0 0 0 0 0 0 0 0 0 GPRESSURE: 233500 0 0 0 0 0 0 0 0 0 PRESSAVG: 233500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233500 0 0 0 0 0 0 0 0 0 ENERGY: 233500 3729.6955 6020.5126 5171.2626 1266.8881 -46.2539 -1805.4876 0.0000 11404.4571 7173.4189 32914.4933 298.2836 25741.0744 32978.5612 297.8958 PRESSURE: 233600 0 0 0 0 0 0 0 0 0 GPRESSURE: 233600 0 0 0 0 0 0 0 0 0 PRESSAVG: 233600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233600 0 0 0 0 0 0 0 0 0 ENERGY: 233600 3720.9350 6078.6672 5194.0086 1229.0105 -46.0584 -1787.3899 0.0000 11400.3092 7101.8267 32891.3089 295.3067 25789.4822 32946.6085 297.9117 PRESSURE: 233700 0 0 0 0 0 0 0 0 0 GPRESSURE: 233700 0 0 0 0 0 0 0 0 0 PRESSAVG: 233700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233700 0 0 0 0 0 0 0 0 0 ENERGY: 233700 3775.8633 5884.0723 5155.1369 1248.8008 -46.2269 -1737.7328 0.0000 11407.0043 7165.1846 32852.1027 297.9412 25686.9180 32915.9096 298.0487 PRESSURE: 233800 0 0 0 0 0 0 0 0 0 GPRESSURE: 233800 0 0 0 0 0 0 0 0 0 PRESSAVG: 233800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233800 0 0 0 0 0 0 0 0 0 ENERGY: 233800 3693.8860 6204.9772 5143.1732 1226.2333 -46.5983 -1813.8656 0.0000 11410.1441 7071.8778 32889.8277 294.0614 25817.9499 32942.8804 297.1795 PRESSURE: 233900 0 0 0 0 0 0 0 0 0 GPRESSURE: 233900 0 0 0 0 0 0 0 0 0 PRESSAVG: 233900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233900 0 0 0 0 0 0 0 0 0 ENERGY: 233900 3607.9432 6075.1434 5175.3010 1205.0912 -46.0638 -1746.4737 0.0000 11403.0526 7287.1748 32961.1688 303.0138 25673.9940 33023.0738 297.4623 PRESSURE: 234000 0 0 0 0 0 0 0 0 0 GPRESSURE: 234000 0 0 0 0 0 0 0 0 0 PRESSAVG: 234000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234000 0 0 0 0 0 0 0 0 0 TIMING: 234000 CPU: 4482.45, 0.0190657/step Wall: 4503.37, 0.0191321/step, 1.42428 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 234000 3642.4720 6067.0091 5139.6206 1247.0500 -45.6908 -1786.6360 0.0000 11404.5425 7229.7797 32898.1472 300.6272 25668.3674 32966.3103 298.8953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 234000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 234000 WRITING COORDINATES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 234100 0 0 0 0 0 0 0 0 0 GPRESSURE: 234100 0 0 0 0 0 0 0 0 0 PRESSAVG: 234100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234100 0 0 0 0 0 0 0 0 0 ENERGY: 234100 3698.5021 6046.1201 5151.8859 1276.2042 -46.6618 -1818.2196 0.0000 11408.4670 7204.0989 32920.3967 299.5594 25716.2978 32985.6190 298.9939 PRESSURE: 234200 0 0 0 0 0 0 0 0 0 GPRESSURE: 234200 0 0 0 0 0 0 0 0 0 PRESSAVG: 234200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234200 0 0 0 0 0 0 0 0 0 ENERGY: 234200 3644.6364 6028.5401 5190.9672 1213.4529 -45.4345 -1794.6840 0.0000 11402.3155 7232.5989 32872.3926 300.7445 25639.7936 32935.6984 298.8859 PRESSURE: 234300 0 0 0 0 0 0 0 0 0 GPRESSURE: 234300 0 0 0 0 0 0 0 0 0 PRESSAVG: 234300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234300 0 0 0 0 0 0 0 0 0 ENERGY: 234300 3711.9547 6115.4298 5219.0826 1225.4706 -44.3715 -1794.0081 0.0000 11401.9848 7198.9131 33034.4559 299.3437 25835.5429 33092.4466 299.6446 PRESSURE: 234400 0 0 0 0 0 0 0 0 0 GPRESSURE: 234400 0 0 0 0 0 0 0 0 0 PRESSAVG: 234400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234400 0 0 0 0 0 0 0 0 0 ENERGY: 234400 3739.6206 6105.0159 5201.9631 1267.0649 -46.4692 -1782.0915 0.0000 11406.0570 7139.7536 33030.9144 296.8838 25891.1608 33083.5720 299.4261 PRESSURE: 234500 0 0 0 0 0 0 0 0 0 GPRESSURE: 234500 0 0 0 0 0 0 0 0 0 PRESSAVG: 234500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234500 0 0 0 0 0 0 0 0 0 ENERGY: 234500 3728.8517 6028.9674 5212.0585 1242.7955 -47.7468 -1815.3596 0.0000 11413.4570 7256.7892 33019.8129 301.7503 25763.0237 33084.1832 300.0085 PRESSURE: 234600 0 0 0 0 0 0 0 0 0 GPRESSURE: 234600 0 0 0 0 0 0 0 0 0 PRESSAVG: 234600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234600 0 0 0 0 0 0 0 0 0 ENERGY: 234600 3679.0578 6033.4328 5188.6245 1263.6901 -46.7972 -1750.3644 0.0000 11410.8029 7270.0978 33048.5442 302.3037 25778.4464 33108.1423 299.3810 PRESSURE: 234700 0 0 0 0 0 0 0 0 0 GPRESSURE: 234700 0 0 0 0 0 0 0 0 0 PRESSAVG: 234700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234700 0 0 0 0 0 0 0 0 0 ENERGY: 234700 3735.2373 6100.4226 5237.5876 1237.1618 -46.9882 -1782.8830 0.0000 11408.9732 7170.9049 33060.4163 298.1791 25889.5114 33119.9787 300.4164 PRESSURE: 234800 0 0 0 0 0 0 0 0 0 GPRESSURE: 234800 0 0 0 0 0 0 0 0 0 PRESSAVG: 234800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234800 0 0 0 0 0 0 0 0 0 ENERGY: 234800 3655.7133 6152.7160 5198.8478 1247.9508 -46.2396 -1825.0800 0.0000 11404.7490 7244.4115 33033.0690 301.2356 25788.6574 33091.4498 301.3657 PRESSURE: 234900 0 0 0 0 0 0 0 0 0 GPRESSURE: 234900 0 0 0 0 0 0 0 0 0 PRESSAVG: 234900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234900 0 0 0 0 0 0 0 0 0 ENERGY: 234900 3770.7467 6074.8776 5180.2960 1278.7518 -48.7504 -1792.4154 0.0000 11402.7909 7211.6088 33077.9060 299.8716 25866.2972 33133.7394 300.7387 PRESSURE: 235000 0 0 0 0 0 0 0 0 0 GPRESSURE: 235000 0 0 0 0 0 0 0 0 0 PRESSAVG: 235000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235000 0 0 0 0 0 0 0 0 0 TIMING: 235000 CPU: 4501.55, 0.019098/step Wall: 4522.53, 0.0191636/step, 1.4213 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 235000 3705.1293 6170.3099 5201.5009 1225.8520 -47.0917 -1781.7638 0.0000 11401.2678 7198.2835 33073.4879 299.3176 25875.2043 33134.0506 301.6717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 235100 0 0 0 0 0 0 0 0 0 GPRESSURE: 235100 0 0 0 0 0 0 0 0 0 PRESSAVG: 235100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235100 0 0 0 0 0 0 0 0 0 ENERGY: 235100 3770.6427 6073.7947 5180.2464 1241.7096 -46.4219 -1753.9942 0.0000 11393.9314 7258.4610 33118.3697 301.8198 25859.9087 33178.1199 301.8881 PRESSURE: 235200 0 0 0 0 0 0 0 0 0 GPRESSURE: 235200 0 0 0 0 0 0 0 0 0 PRESSAVG: 235200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235200 0 0 0 0 0 0 0 0 0 ENERGY: 235200 3772.7730 6091.4529 5216.7414 1260.7497 -44.7017 -1794.2460 0.0000 11393.7456 7247.9865 33144.5014 301.3843 25896.5149 33207.5608 301.8941 PRESSURE: 235300 0 0 0 0 0 0 0 0 0 GPRESSURE: 235300 0 0 0 0 0 0 0 0 0 PRESSAVG: 235300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235300 0 0 0 0 0 0 0 0 0 ENERGY: 235300 3800.6463 6103.1720 5250.2184 1260.5984 -45.4327 -1806.7564 0.0000 11400.9107 7200.3011 33163.6576 299.4014 25963.3565 33218.4623 303.0397 PRESSURE: 235400 0 0 0 0 0 0 0 0 0 GPRESSURE: 235400 0 0 0 0 0 0 0 0 0 PRESSAVG: 235400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235400 0 0 0 0 0 0 0 0 0 ENERGY: 235400 3703.9401 6126.0104 5222.7548 1272.0649 -46.5204 -1792.9944 0.0000 11390.0210 7331.8204 33207.0968 304.8703 25875.2764 33270.8402 303.8666 PRESSURE: 235500 0 0 0 0 0 0 0 0 0 GPRESSURE: 235500 0 0 0 0 0 0 0 0 0 PRESSAVG: 235500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235500 0 0 0 0 0 0 0 0 0 ENERGY: 235500 3714.4356 6112.9293 5190.9952 1247.5945 -45.3016 -1745.3526 0.0000 11390.4735 7358.2496 33224.0235 305.9692 25865.7739 33288.2517 304.1987 PRESSURE: 235600 0 0 0 0 0 0 0 0 0 GPRESSURE: 235600 0 0 0 0 0 0 0 0 0 PRESSAVG: 235600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235600 0 0 0 0 0 0 0 0 0 ENERGY: 235600 3796.7254 6104.3815 5227.4972 1220.1686 -45.2197 -1865.3522 0.0000 11403.4128 7331.9125 33173.5261 304.8741 25841.6135 33240.0598 303.0206 PRESSURE: 235700 0 0 0 0 0 0 0 0 0 GPRESSURE: 235700 0 0 0 0 0 0 0 0 0 PRESSAVG: 235700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235700 0 0 0 0 0 0 0 0 0 ENERGY: 235700 3732.8468 6125.1159 5201.3917 1229.9122 -45.1792 -1795.1053 0.0000 11402.0221 7282.7538 33133.7581 302.8300 25851.0042 33196.8153 304.2091 PRESSURE: 235800 0 0 0 0 0 0 0 0 0 GPRESSURE: 235800 0 0 0 0 0 0 0 0 0 PRESSAVG: 235800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235800 0 0 0 0 0 0 0 0 0 ENERGY: 235800 3804.4109 6157.1665 5176.5937 1227.4798 -45.2412 -1854.4944 0.0000 11407.8832 7288.1973 33161.9958 303.0563 25873.7985 33222.3579 303.8576 PRESSURE: 235900 0 0 0 0 0 0 0 0 0 GPRESSURE: 235900 0 0 0 0 0 0 0 0 0 PRESSAVG: 235900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235900 0 0 0 0 0 0 0 0 0 ENERGY: 235900 3746.7787 6210.1952 5181.9599 1207.1620 -46.3639 -1818.1670 0.0000 11404.0344 7282.7638 33168.3632 302.8304 25885.5994 33236.0846 303.4959 PRESSURE: 236000 0 0 0 0 0 0 0 0 0 GPRESSURE: 236000 0 0 0 0 0 0 0 0 0 PRESSAVG: 236000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236000 0 0 0 0 0 0 0 0 0 TIMING: 236000 CPU: 4520.69, 0.0191482/step Wall: 4541.79, 0.019261/step, 1.42317 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 236000 3766.7277 6070.4762 5166.2548 1268.6467 -46.4083 -1765.5331 0.0000 11404.8188 7254.7666 33119.7493 301.6662 25864.9827 33183.6890 302.8688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 236000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 236000 WRITING COORDINATES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236100 0 0 0 0 0 0 0 0 0 GPRESSURE: 236100 0 0 0 0 0 0 0 0 0 PRESSAVG: 236100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236100 0 0 0 0 0 0 0 0 0 ENERGY: 236100 3814.9368 6156.0805 5159.1769 1244.8409 -47.3838 -1842.1795 0.0000 11397.2144 7262.2608 33144.9469 301.9778 25882.6861 33206.2558 301.7072 PRESSURE: 236200 0 0 0 0 0 0 0 0 0 GPRESSURE: 236200 0 0 0 0 0 0 0 0 0 PRESSAVG: 236200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236200 0 0 0 0 0 0 0 0 0 ENERGY: 236200 3758.5758 6078.3560 5159.7641 1251.2171 -48.7924 -1784.2328 0.0000 11402.4674 7237.7159 33055.0712 300.9572 25817.3554 33120.7958 303.2269 LDB: ============= START OF LOAD BALANCING ============== 4547.67 LDB: ============== END OF LOAD BALANCING =============== 4547.67 LDB: =============== DONE WITH MIGRATION ================ 4547.67 PRESSURE: 236300 0 0 0 0 0 0 0 0 0 GPRESSURE: 236300 0 0 0 0 0 0 0 0 0 PRESSAVG: 236300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236300 0 0 0 0 0 0 0 0 0 ENERGY: 236300 3710.5590 6126.4461 5097.4797 1249.6708 -47.4580 -1796.2844 0.0000 11416.9362 7190.6878 32948.0373 299.0017 25757.3495 33008.2811 299.7024 LDB: ============= START OF LOAD BALANCING ============== 4549.6 LDB: ============== END OF LOAD BALANCING =============== 4549.6 LDB: =============== DONE WITH MIGRATION ================ 4549.6 PRESSURE: 236400 0 0 0 0 0 0 0 0 0 GPRESSURE: 236400 0 0 0 0 0 0 0 0 0 PRESSAVG: 236400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236400 0 0 0 0 0 0 0 0 0 ENERGY: 236400 3718.6119 6147.2601 5139.2628 1239.0969 -47.7538 -1845.1318 0.0000 11425.9188 7186.5532 32963.8180 298.8298 25777.2648 33021.1239 299.0294 PRESSURE: 236500 0 0 0 0 0 0 0 0 0 GPRESSURE: 236500 0 0 0 0 0 0 0 0 0 PRESSAVG: 236500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236500 0 0 0 0 0 0 0 0 0 ENERGY: 236500 3687.8489 6079.0993 5157.8854 1235.3335 -47.1254 -1751.3912 0.0000 11411.0992 7293.1881 33065.9379 303.2639 25772.7498 33130.0787 301.6804 PRESSURE: 236600 0 0 0 0 0 0 0 0 0 GPRESSURE: 236600 0 0 0 0 0 0 0 0 0 PRESSAVG: 236600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236600 0 0 0 0 0 0 0 0 0 ENERGY: 236600 3723.4680 6115.7938 5145.4482 1250.3094 -46.8714 -1814.4384 0.0000 11410.0363 7195.7194 32979.4654 299.2109 25783.7459 33040.5797 300.4960 PRESSURE: 236700 0 0 0 0 0 0 0 0 0 GPRESSURE: 236700 0 0 0 0 0 0 0 0 0 PRESSAVG: 236700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236700 0 0 0 0 0 0 0 0 0 ENERGY: 236700 3663.4387 6117.2983 5150.1180 1208.4562 -47.2133 -1715.1705 0.0000 11406.1976 7232.0198 33015.1448 300.7204 25783.1250 33076.8310 300.3196 PRESSURE: 236800 0 0 0 0 0 0 0 0 0 GPRESSURE: 236800 0 0 0 0 0 0 0 0 0 PRESSAVG: 236800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236800 0 0 0 0 0 0 0 0 0 ENERGY: 236800 3731.0819 6183.2666 5178.0883 1243.7198 -47.0589 -1802.9498 0.0000 11401.3417 7115.2996 33002.7892 295.8669 25887.4896 33064.6059 299.1904 PRESSURE: 236900 0 0 0 0 0 0 0 0 0 GPRESSURE: 236900 0 0 0 0 0 0 0 0 0 PRESSAVG: 236900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236900 0 0 0 0 0 0 0 0 0 ENERGY: 236900 3725.8222 6123.9822 5157.2078 1236.4804 -46.5516 -1781.3207 0.0000 11393.9817 7213.9620 33023.5640 299.9695 25809.6020 33077.9182 299.6372 PRESSURE: 237000 0 0 0 0 0 0 0 0 0 GPRESSURE: 237000 0 0 0 0 0 0 0 0 0 PRESSAVG: 237000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237000 0 0 0 0 0 0 0 0 0 TIMING: 237000 CPU: 4539.77, 0.0190805/step Wall: 4560.95, 0.0191577/step, 1.41022 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 237000 3724.9204 6137.1448 5156.0038 1235.1662 -49.3720 -1807.3727 0.0000 11396.4677 7202.1218 32995.0801 299.4772 25792.9583 33055.8430 300.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 237000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 237000 WRITING COORDINATES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 237100 0 0 0 0 0 0 0 0 0 GPRESSURE: 237100 0 0 0 0 0 0 0 0 0 PRESSAVG: 237100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237100 0 0 0 0 0 0 0 0 0 ENERGY: 237100 3757.7776 6126.7223 5099.6248 1227.3764 -48.0055 -1804.9127 0.0000 11392.7045 7197.7099 32948.9973 299.2937 25751.2874 33004.5184 300.3365 PRESSURE: 237200 0 0 0 0 0 0 0 0 0 GPRESSURE: 237200 0 0 0 0 0 0 0 0 0 PRESSAVG: 237200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237200 0 0 0 0 0 0 0 0 0 ENERGY: 237200 3731.3033 6031.4615 5148.9135 1245.9179 -46.4191 -1760.8849 0.0000 11400.8533 7188.8325 32939.9779 298.9246 25751.1454 32997.7609 298.6692 PRESSURE: 237300 0 0 0 0 0 0 0 0 0 GPRESSURE: 237300 0 0 0 0 0 0 0 0 0 PRESSAVG: 237300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237300 0 0 0 0 0 0 0 0 0 ENERGY: 237300 3797.9333 6061.0009 5132.4252 1256.5769 -45.5465 -1826.9846 0.0000 11397.3935 7271.7820 33044.5805 302.3738 25772.7986 33101.3766 299.9993 PRESSURE: 237400 0 0 0 0 0 0 0 0 0 GPRESSURE: 237400 0 0 0 0 0 0 0 0 0 PRESSAVG: 237400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237400 0 0 0 0 0 0 0 0 0 ENERGY: 237400 3807.7567 6028.6817 5147.6685 1224.9925 -46.5555 -1760.9155 0.0000 11393.2940 7233.1667 33028.0890 300.7681 25794.9223 33091.9200 301.2274 PRESSURE: 237500 0 0 0 0 0 0 0 0 0 GPRESSURE: 237500 0 0 0 0 0 0 0 0 0 PRESSAVG: 237500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237500 0 0 0 0 0 0 0 0 0 ENERGY: 237500 3803.5526 6064.8138 5144.9606 1284.6335 -46.2928 -1881.8262 0.0000 11392.3168 7185.4670 32947.6253 298.7846 25762.1583 33006.5191 300.1449 PRESSURE: 237600 0 0 0 0 0 0 0 0 0 GPRESSURE: 237600 0 0 0 0 0 0 0 0 0 PRESSAVG: 237600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237600 0 0 0 0 0 0 0 0 0 ENERGY: 237600 3714.5234 6067.0542 5209.5208 1171.7712 -44.2783 -1783.2248 0.0000 11389.6298 7222.2654 32947.2617 300.3148 25724.9963 33005.8875 299.3699 PRESSURE: 237700 0 0 0 0 0 0 0 0 0 GPRESSURE: 237700 0 0 0 0 0 0 0 0 0 PRESSAVG: 237700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237700 0 0 0 0 0 0 0 0 0 ENERGY: 237700 3724.0069 6010.8350 5178.5000 1270.6679 -43.5371 -1843.6536 0.0000 11390.8410 7162.2624 32849.9225 297.8197 25687.6601 32912.9623 298.9017 PRESSURE: 237800 0 0 0 0 0 0 0 0 0 GPRESSURE: 237800 0 0 0 0 0 0 0 0 0 PRESSAVG: 237800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237800 0 0 0 0 0 0 0 0 0 ENERGY: 237800 3704.4102 6053.0577 5162.1647 1234.4805 -42.7261 -1789.6404 0.0000 11392.0068 7094.5785 32808.3319 295.0053 25713.7535 32864.3703 297.1104 PRESSURE: 237900 0 0 0 0 0 0 0 0 0 GPRESSURE: 237900 0 0 0 0 0 0 0 0 0 PRESSAVG: 237900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237900 0 0 0 0 0 0 0 0 0 ENERGY: 237900 3696.3005 6064.2005 5168.1960 1215.6959 -43.1762 -1869.1749 0.0000 11397.2212 7125.3598 32754.6228 296.2853 25629.2630 32815.5321 295.7151 PRESSURE: 238000 0 0 0 0 0 0 0 0 0 GPRESSURE: 238000 0 0 0 0 0 0 0 0 0 PRESSAVG: 238000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238000 0 0 0 0 0 0 0 0 0 TIMING: 238000 CPU: 4558.84, 0.0190667/step Wall: 4580.08, 0.0191331/step, 1.40309 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 238000 3762.1529 6034.5033 5160.5805 1241.7950 -43.6004 -1810.6890 0.0000 11386.0523 7096.8076 32827.6022 295.0980 25730.7946 32888.8824 296.8623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 238000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 238000 WRITING COORDINATES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 238100 0 0 0 0 0 0 0 0 0 GPRESSURE: 238100 0 0 0 0 0 0 0 0 0 PRESSAVG: 238100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238100 0 0 0 0 0 0 0 0 0 ENERGY: 238100 3769.4211 6047.6388 5146.0899 1275.9699 -44.2885 -1806.4698 0.0000 11375.5832 7186.3208 32950.2653 298.8201 25763.9445 33007.8686 298.4147 PRESSURE: 238200 0 0 0 0 0 0 0 0 0 GPRESSURE: 238200 0 0 0 0 0 0 0 0 0 PRESSAVG: 238200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238200 0 0 0 0 0 0 0 0 0 ENERGY: 238200 3701.6998 6117.4124 5172.1343 1253.9241 -45.5216 -1841.4879 0.0000 11390.8880 7147.1183 32896.1676 297.1900 25749.0493 32955.3096 299.0109 PRESSURE: 238300 0 0 0 0 0 0 0 0 0 GPRESSURE: 238300 0 0 0 0 0 0 0 0 0 PRESSAVG: 238300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238300 0 0 0 0 0 0 0 0 0 ENERGY: 238300 3688.0033 6167.7030 5136.6077 1185.4691 -44.3370 -1780.9308 0.0000 11394.7795 7109.4654 32856.7603 295.6243 25747.2949 32916.9850 297.4095 PRESSURE: 238400 0 0 0 0 0 0 0 0 0 GPRESSURE: 238400 0 0 0 0 0 0 0 0 0 PRESSAVG: 238400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238400 0 0 0 0 0 0 0 0 0 ENERGY: 238400 3673.6135 5996.0769 5199.5630 1227.7368 -44.5435 -1814.2918 0.0000 11403.3128 7034.3326 32675.8004 292.5002 25641.4678 32738.2587 293.9418 PRESSURE: 238500 0 0 0 0 0 0 0 0 0 GPRESSURE: 238500 0 0 0 0 0 0 0 0 0 PRESSAVG: 238500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238500 0 0 0 0 0 0 0 0 0 ENERGY: 238500 3685.9494 6039.0529 5128.9779 1231.2570 -43.9992 -1792.0187 0.0000 11393.1131 7148.7924 32791.1248 297.2596 25642.3324 32852.8224 294.4686 PRESSURE: 238600 0 0 0 0 0 0 0 0 0 GPRESSURE: 238600 0 0 0 0 0 0 0 0 0 PRESSAVG: 238600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238600 0 0 0 0 0 0 0 0 0 ENERGY: 238600 3707.8923 5988.1847 5151.7189 1244.0055 -43.3335 -1817.3117 0.0000 11390.4355 7135.4594 32757.0510 296.7052 25621.5917 32819.2206 295.3577 PRESSURE: 238700 0 0 0 0 0 0 0 0 0 GPRESSURE: 238700 0 0 0 0 0 0 0 0 0 PRESSAVG: 238700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238700 0 0 0 0 0 0 0 0 0 ENERGY: 238700 3743.7256 6019.7060 5137.8992 1239.4761 -42.9030 -1866.4187 0.0000 11396.0945 7133.4268 32761.0065 296.6207 25627.5796 32821.1581 294.6430 PRESSURE: 238800 0 0 0 0 0 0 0 0 0 GPRESSURE: 238800 0 0 0 0 0 0 0 0 0 PRESSAVG: 238800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238800 0 0 0 0 0 0 0 0 0 ENERGY: 238800 3650.0966 6076.8736 5140.7801 1212.9850 -43.2653 -1799.3506 0.0000 11397.6044 7156.4228 32792.1466 297.5769 25635.7239 32855.7950 295.9285 PRESSURE: 238900 0 0 0 0 0 0 0 0 0 GPRESSURE: 238900 0 0 0 0 0 0 0 0 0 PRESSAVG: 238900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238900 0 0 0 0 0 0 0 0 0 ENERGY: 238900 3589.1540 6057.8753 5178.5462 1219.6192 -43.7593 -1778.3277 0.0000 11386.0002 7076.7506 32685.8585 294.2640 25609.1079 32751.0030 295.0633 PRESSURE: 239000 0 0 0 0 0 0 0 0 0 GPRESSURE: 239000 0 0 0 0 0 0 0 0 0 PRESSAVG: 239000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239000 0 0 0 0 0 0 0 0 0 TIMING: 239000 CPU: 4577.9, 0.0190566/step Wall: 4599.22, 0.0191392/step, 1.39822 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 239000 3671.9427 6028.2602 5139.0852 1232.4697 -42.2805 -1803.8799 0.0000 11374.9548 7163.4064 32763.9586 297.8673 25600.5521 32824.3528 294.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 239000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 239000 WRITING COORDINATES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 239100 0 0 0 0 0 0 0 0 0 GPRESSURE: 239100 0 0 0 0 0 0 0 0 0 PRESSAVG: 239100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239100 0 0 0 0 0 0 0 0 0 ENERGY: 239100 3736.7645 6046.5878 5124.3338 1250.7494 -42.7396 -1826.4692 0.0000 11377.3854 7179.2941 32845.9062 298.5279 25666.6121 32903.8984 296.7961 PRESSURE: 239200 0 0 0 0 0 0 0 0 0 GPRESSURE: 239200 0 0 0 0 0 0 0 0 0 PRESSAVG: 239200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239200 0 0 0 0 0 0 0 0 0 ENERGY: 239200 3737.9328 5996.0624 5194.0302 1276.4169 -45.1463 -1775.3069 0.0000 11389.3400 7162.1471 32935.4763 297.8149 25773.3292 32992.0746 297.3209 PRESSURE: 239300 0 0 0 0 0 0 0 0 0 GPRESSURE: 239300 0 0 0 0 0 0 0 0 0 PRESSAVG: 239300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239300 0 0 0 0 0 0 0 0 0 ENERGY: 239300 3670.5066 6098.3953 5158.3489 1226.5574 -46.0867 -1741.6317 0.0000 11387.1193 7179.0718 32932.2810 298.5187 25753.2092 32994.6606 299.7211 PRESSURE: 239400 0 0 0 0 0 0 0 0 0 GPRESSURE: 239400 0 0 0 0 0 0 0 0 0 PRESSAVG: 239400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239400 0 0 0 0 0 0 0 0 0 ENERGY: 239400 3740.4854 6152.4421 5216.2809 1209.0190 -45.2506 -1827.8315 0.0000 11375.8879 7124.6196 32945.6527 296.2545 25821.0331 33007.2475 299.5712 PRESSURE: 239500 0 0 0 0 0 0 0 0 0 GPRESSURE: 239500 0 0 0 0 0 0 0 0 0 PRESSAVG: 239500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239500 0 0 0 0 0 0 0 0 0 ENERGY: 239500 3701.1838 6111.5330 5206.4922 1242.7647 -46.0940 -1758.5255 0.0000 11373.6358 7110.1709 32941.1610 295.6537 25830.9901 33008.5496 299.2365 PRESSURE: 239600 0 0 0 0 0 0 0 0 0 GPRESSURE: 239600 0 0 0 0 0 0 0 0 0 PRESSAVG: 239600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239600 0 0 0 0 0 0 0 0 0 ENERGY: 239600 3733.6405 6112.4339 5150.7528 1194.3099 -45.7654 -1831.8463 0.0000 11387.1860 7223.3156 32924.0270 300.3584 25700.7114 32990.6032 298.3395 PRESSURE: 239700 0 0 0 0 0 0 0 0 0 GPRESSURE: 239700 0 0 0 0 0 0 0 0 0 PRESSAVG: 239700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239700 0 0 0 0 0 0 0 0 0 ENERGY: 239700 3731.8205 6035.3814 5202.2808 1255.9431 -44.8498 -1834.1856 0.0000 11394.7362 7252.3537 32993.4804 301.5659 25741.1267 33061.9749 299.2455 PRESSURE: 239800 0 0 0 0 0 0 0 0 0 GPRESSURE: 239800 0 0 0 0 0 0 0 0 0 PRESSAVG: 239800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239800 0 0 0 0 0 0 0 0 0 ENERGY: 239800 3668.8742 6084.9752 5180.4226 1286.8656 -43.9232 -1813.4541 0.0000 11392.1439 7238.0161 32993.9204 300.9697 25755.9043 33057.6688 300.6017 PRESSURE: 239900 0 0 0 0 0 0 0 0 0 GPRESSURE: 239900 0 0 0 0 0 0 0 0 0 PRESSAVG: 239900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239900 0 0 0 0 0 0 0 0 0 ENERGY: 239900 3745.4109 6172.6932 5186.1750 1208.3919 -43.9558 -1876.6314 0.0000 11398.9108 7170.9622 32961.9568 298.1815 25790.9946 33027.7743 299.2155 PRESSURE: 240000 0 0 0 0 0 0 0 0 0 GPRESSURE: 240000 0 0 0 0 0 0 0 0 0 PRESSAVG: 240000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240000 0 0 0 0 0 0 0 0 0 TIMING: 240000 CPU: 4596.98, 0.0190822/step Wall: 4618.39, 0.0191698/step, 1.39513 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240000 3730.6182 6030.0872 5172.7375 1239.9833 -43.4945 -1759.5485 0.0000 11394.2826 7201.4508 32966.1165 299.4493 25764.6657 33014.0481 299.8151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 240100 0 0 0 0 0 0 0 0 0 GPRESSURE: 240100 0 0 0 0 0 0 0 0 0 PRESSAVG: 240100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240100 0 0 0 0 0 0 0 0 0 ENERGY: 240100 3700.1220 6108.0771 5145.8336 1255.6293 -44.3093 -1785.1143 0.0000 11397.4332 7248.8003 33026.4717 301.4181 25777.6715 33091.7838 300.5894 PRESSURE: 240200 0 0 0 0 0 0 0 0 0 GPRESSURE: 240200 0 0 0 0 0 0 0 0 0 PRESSAVG: 240200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240200 0 0 0 0 0 0 0 0 0 ENERGY: 240200 3727.2472 6190.0481 5135.0650 1203.5922 -46.1718 -1809.9735 0.0000 11397.7665 7199.9909 32997.5647 299.3886 25797.5738 33055.5650 300.5657 LDB: ============= START OF LOAD BALANCING ============== 4624.26 LDB: ============== END OF LOAD BALANCING =============== 4624.27 LDB: =============== DONE WITH MIGRATION ================ 4624.27 PRESSURE: 240300 0 0 0 0 0 0 0 0 0 GPRESSURE: 240300 0 0 0 0 0 0 0 0 0 PRESSAVG: 240300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240300 0 0 0 0 0 0 0 0 0 ENERGY: 240300 3810.9956 6045.1751 5171.0287 1250.3829 -46.6004 -1813.2384 0.0000 11395.2058 7151.7397 32964.6890 297.3822 25812.9493 33029.5821 299.9796 LDB: ============= START OF LOAD BALANCING ============== 4626.19 LDB: ============== END OF LOAD BALANCING =============== 4626.19 LDB: =============== DONE WITH MIGRATION ================ 4626.19 PRESSURE: 240400 0 0 0 0 0 0 0 0 0 GPRESSURE: 240400 0 0 0 0 0 0 0 0 0 PRESSAVG: 240400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240400 0 0 0 0 0 0 0 0 0 ENERGY: 240400 3746.7576 6038.4478 5201.2270 1243.3526 -45.8889 -1819.7306 0.0000 11393.9433 7280.2933 33038.4022 302.7277 25758.1089 33103.1885 300.8541 PRESSURE: 240500 0 0 0 0 0 0 0 0 0 GPRESSURE: 240500 0 0 0 0 0 0 0 0 0 PRESSAVG: 240500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240500 0 0 0 0 0 0 0 0 0 ENERGY: 240500 3840.4093 6007.8781 5142.4562 1232.7470 -42.6622 -1781.1199 0.0000 11393.5640 7358.8873 33152.1596 305.9957 25793.2724 33212.6983 302.2811 PRESSURE: 240600 0 0 0 0 0 0 0 0 0 GPRESSURE: 240600 0 0 0 0 0 0 0 0 0 PRESSAVG: 240600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240600 0 0 0 0 0 0 0 0 0 ENERGY: 240600 3806.0640 6087.5662 5151.3281 1235.7520 -43.1888 -1779.9046 0.0000 11391.5067 7335.1154 33184.2391 305.0073 25849.1237 33244.0212 303.4816 PRESSURE: 240700 0 0 0 0 0 0 0 0 0 GPRESSURE: 240700 0 0 0 0 0 0 0 0 0 PRESSAVG: 240700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240700 0 0 0 0 0 0 0 0 0 ENERGY: 240700 3770.0777 6059.9472 5193.5603 1237.3072 -44.4897 -1826.1467 0.0000 11390.8005 7372.0903 33153.1469 306.5448 25781.0565 33219.3823 304.4674 PRESSURE: 240800 0 0 0 0 0 0 0 0 0 GPRESSURE: 240800 0 0 0 0 0 0 0 0 0 PRESSAVG: 240800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240800 0 0 0 0 0 0 0 0 0 ENERGY: 240800 3744.5463 6098.4436 5129.2565 1249.2568 -44.1860 -1781.2810 0.0000 11390.4005 7360.7423 33147.1790 306.0729 25786.4368 33206.2708 303.1638 PRESSURE: 240900 0 0 0 0 0 0 0 0 0 GPRESSURE: 240900 0 0 0 0 0 0 0 0 0 PRESSAVG: 240900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240900 0 0 0 0 0 0 0 0 0 ENERGY: 240900 3819.3917 6121.5944 5178.7073 1223.0875 -45.1473 -1824.2058 0.0000 11392.6950 7289.6712 33155.7939 303.1176 25866.1227 33214.9019 303.7841 PRESSURE: 241000 0 0 0 0 0 0 0 0 0 GPRESSURE: 241000 0 0 0 0 0 0 0 0 0 PRESSAVG: 241000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241000 0 0 0 0 0 0 0 0 0 TIMING: 241000 CPU: 4616.07, 0.0190934/step Wall: 4637.56, 0.0191675/step, 1.38964 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 241000 3775.1765 6039.7651 5184.5819 1226.5519 -45.8930 -1805.9907 0.0000 11396.7440 7261.1565 33032.0923 301.9319 25770.9358 33088.2724 304.3041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 241000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 241000 WRITING COORDINATES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 241100 0 0 0 0 0 0 0 0 0 GPRESSURE: 241100 0 0 0 0 0 0 0 0 0 PRESSAVG: 241100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241100 0 0 0 0 0 0 0 0 0 ENERGY: 241100 3790.2692 6011.8992 5129.8384 1245.0482 -47.2500 -1756.9891 0.0000 11393.7610 7154.5739 32921.1509 297.5000 25766.5769 32985.6204 300.0762 PRESSURE: 241200 0 0 0 0 0 0 0 0 0 GPRESSURE: 241200 0 0 0 0 0 0 0 0 0 PRESSAVG: 241200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241200 0 0 0 0 0 0 0 0 0 ENERGY: 241200 3748.0165 6153.7410 5154.0489 1223.4971 -46.3748 -1848.9420 0.0000 11384.6251 7223.1918 32991.8036 300.3533 25768.6118 33057.8188 299.7519 PRESSURE: 241300 0 0 0 0 0 0 0 0 0 GPRESSURE: 241300 0 0 0 0 0 0 0 0 0 PRESSAVG: 241300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241300 0 0 0 0 0 0 0 0 0 ENERGY: 241300 3724.3787 6095.7105 5172.3188 1267.4520 -47.6098 -1749.8144 0.0000 11391.8820 7175.0138 33029.3315 298.3500 25854.3177 33091.9590 300.8139 PRESSURE: 241400 0 0 0 0 0 0 0 0 0 GPRESSURE: 241400 0 0 0 0 0 0 0 0 0 PRESSAVG: 241400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241400 0 0 0 0 0 0 0 0 0 ENERGY: 241400 3752.5096 6023.9347 5167.8078 1247.1113 -47.2083 -1806.1923 0.0000 11396.6428 7205.7873 32940.3929 299.6296 25734.6056 33007.3353 299.6677 PRESSURE: 241500 0 0 0 0 0 0 0 0 0 GPRESSURE: 241500 0 0 0 0 0 0 0 0 0 PRESSAVG: 241500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241500 0 0 0 0 0 0 0 0 0 ENERGY: 241500 3726.0843 6071.1787 5112.6615 1289.8544 -46.8580 -1843.9995 0.0000 11389.1342 7283.0071 32981.0627 302.8405 25698.0556 33040.1226 299.2226 PRESSURE: 241600 0 0 0 0 0 0 0 0 0 GPRESSURE: 241600 0 0 0 0 0 0 0 0 0 PRESSAVG: 241600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241600 0 0 0 0 0 0 0 0 0 ENERGY: 241600 3754.7118 6059.4438 5183.2946 1239.4130 -46.5524 -1747.0265 0.0000 11385.5102 7120.4326 32949.2271 296.0804 25828.7945 33005.9479 299.4991 PRESSURE: 241700 0 0 0 0 0 0 0 0 0 GPRESSURE: 241700 0 0 0 0 0 0 0 0 0 PRESSAVG: 241700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241700 0 0 0 0 0 0 0 0 0 ENERGY: 241700 3747.1037 6083.2085 5135.9974 1245.9626 -46.4412 -1862.4080 0.0000 11383.7759 7194.8142 32882.0130 299.1733 25687.1989 32946.1175 298.8850 PRESSURE: 241800 0 0 0 0 0 0 0 0 0 GPRESSURE: 241800 0 0 0 0 0 0 0 0 0 PRESSAVG: 241800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241800 0 0 0 0 0 0 0 0 0 ENERGY: 241800 3730.0674 6065.6276 5095.5702 1261.5782 -45.1336 -1803.9357 0.0000 11387.3300 7051.0914 32742.1956 293.1970 25691.1042 32798.1566 296.5143 PRESSURE: 241900 0 0 0 0 0 0 0 0 0 GPRESSURE: 241900 0 0 0 0 0 0 0 0 0 PRESSAVG: 241900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241900 0 0 0 0 0 0 0 0 0 ENERGY: 241900 3763.1269 6095.9009 5149.3994 1208.3216 -45.4658 -1866.1085 0.0000 11381.1566 7232.7918 32919.1228 300.7525 25686.3311 32976.3541 298.0127 PRESSURE: 242000 0 0 0 0 0 0 0 0 0 GPRESSURE: 242000 0 0 0 0 0 0 0 0 0 PRESSAVG: 242000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242000 0 0 0 0 0 0 0 0 0 TIMING: 242000 CPU: 4635.22, 0.0191457/step Wall: 4656.77, 0.0192089/step, 1.38731 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 242000 3708.2812 6108.7010 5193.9878 1236.3929 -44.8633 -1786.5958 0.0000 11380.4481 7137.1754 32933.5273 296.7766 25796.3519 32993.3014 298.9338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 242000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 242000 WRITING COORDINATES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 242100 0 0 0 0 0 0 0 0 0 GPRESSURE: 242100 0 0 0 0 0 0 0 0 0 PRESSAVG: 242100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242100 0 0 0 0 0 0 0 0 0 ENERGY: 242100 3782.3984 6084.1370 5206.3030 1237.1734 -45.4132 -1785.0558 0.0000 11393.1821 7133.6529 33006.3777 296.6301 25872.7247 33068.2487 300.9280 PRESSURE: 242200 0 0 0 0 0 0 0 0 0 GPRESSURE: 242200 0 0 0 0 0 0 0 0 0 PRESSAVG: 242200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242200 0 0 0 0 0 0 0 0 0 ENERGY: 242200 3772.9324 6166.1324 5189.0906 1199.2014 -48.6381 -1844.1407 0.0000 11405.3970 7160.0567 33000.0318 297.7280 25839.9751 33060.3499 301.2949 PRESSURE: 242300 0 0 0 0 0 0 0 0 0 GPRESSURE: 242300 0 0 0 0 0 0 0 0 0 PRESSAVG: 242300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242300 0 0 0 0 0 0 0 0 0 ENERGY: 242300 3732.8020 6099.3971 5149.3735 1212.3859 -48.2684 -1833.2793 0.0000 11401.8479 7304.3807 33018.6394 303.7293 25714.2587 33085.1192 300.3629 PRESSURE: 242400 0 0 0 0 0 0 0 0 0 GPRESSURE: 242400 0 0 0 0 0 0 0 0 0 PRESSAVG: 242400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242400 0 0 0 0 0 0 0 0 0 ENERGY: 242400 3693.8527 6078.7386 5192.6402 1224.7224 -46.1811 -1798.5956 0.0000 11399.2272 7194.4325 32938.8369 299.1574 25744.4043 33008.9875 299.8925 PRESSURE: 242500 0 0 0 0 0 0 0 0 0 GPRESSURE: 242500 0 0 0 0 0 0 0 0 0 PRESSAVG: 242500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242500 0 0 0 0 0 0 0 0 0 ENERGY: 242500 3704.4277 6107.7338 5208.9699 1223.9771 -45.0445 -1790.4369 0.0000 11405.0855 7190.7687 33005.4813 299.0051 25814.7126 33069.5148 299.1870 PRESSURE: 242600 0 0 0 0 0 0 0 0 0 GPRESSURE: 242600 0 0 0 0 0 0 0 0 0 PRESSAVG: 242600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242600 0 0 0 0 0 0 0 0 0 ENERGY: 242600 3765.6799 6163.8073 5197.2236 1239.8742 -46.4954 -1834.1955 0.0000 11398.7630 7252.7841 33137.4412 301.5838 25884.6570 33205.9137 301.6319 PRESSURE: 242700 0 0 0 0 0 0 0 0 0 GPRESSURE: 242700 0 0 0 0 0 0 0 0 0 PRESSAVG: 242700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242700 0 0 0 0 0 0 0 0 0 ENERGY: 242700 3759.0674 6137.4411 5172.1708 1243.3621 -47.7319 -1863.7629 0.0000 11391.2500 7309.3552 33101.1518 303.9361 25791.7966 33169.7675 304.8319 PRESSURE: 242800 0 0 0 0 0 0 0 0 0 GPRESSURE: 242800 0 0 0 0 0 0 0 0 0 PRESSAVG: 242800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242800 0 0 0 0 0 0 0 0 0 ENERGY: 242800 3732.5770 6154.8405 5142.4316 1193.2656 -47.0463 -1765.9625 0.0000 11385.2568 7203.9227 32999.2854 299.5520 25795.3627 33053.6531 302.6519 PRESSURE: 242900 0 0 0 0 0 0 0 0 0 GPRESSURE: 242900 0 0 0 0 0 0 0 0 0 PRESSAVG: 242900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242900 0 0 0 0 0 0 0 0 0 ENERGY: 242900 3733.9389 6073.5072 5154.4686 1239.8354 -45.2656 -1775.0341 0.0000 11385.2104 7233.2704 32999.9313 300.7724 25766.6608 33062.5041 299.5792 PRESSURE: 243000 0 0 0 0 0 0 0 0 0 GPRESSURE: 243000 0 0 0 0 0 0 0 0 0 PRESSAVG: 243000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243000 0 0 0 0 0 0 0 0 0 TIMING: 243000 CPU: 4654.35, 0.0191311/step Wall: 4676, 0.0192326/step, 1.38368 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 243000 3727.1716 6156.2877 5149.0506 1197.3064 -44.5216 -1795.8150 0.0000 11383.4124 7202.7191 32975.6113 299.5020 25772.8921 33039.0454 301.8180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 243000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 243000 WRITING COORDINATES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 243100 0 0 0 0 0 0 0 0 0 GPRESSURE: 243100 0 0 0 0 0 0 0 0 0 PRESSAVG: 243100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243100 0 0 0 0 0 0 0 0 0 ENERGY: 243100 3738.3227 6021.7174 5208.0399 1242.8653 -45.1273 -1820.9743 0.0000 11384.9546 7208.9594 32938.7577 299.7615 25729.7983 33005.4009 300.6025 PRESSURE: 243200 0 0 0 0 0 0 0 0 0 GPRESSURE: 243200 0 0 0 0 0 0 0 0 0 PRESSAVG: 243200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243200 0 0 0 0 0 0 0 0 0 ENERGY: 243200 3654.9280 6129.7238 5189.4553 1200.9477 -45.4061 -1770.1643 0.0000 11395.9407 7220.9103 32976.3354 300.2584 25755.4251 33035.5668 300.2047 PRESSURE: 243300 0 0 0 0 0 0 0 0 0 GPRESSURE: 243300 0 0 0 0 0 0 0 0 0 PRESSAVG: 243300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243300 0 0 0 0 0 0 0 0 0 ENERGY: 243300 3802.2401 6163.2823 5189.4522 1201.5149 -45.0546 -1872.0057 0.0000 11401.8850 7237.8751 33079.1892 300.9638 25841.3142 33141.0748 300.9906 PRESSURE: 243400 0 0 0 0 0 0 0 0 0 GPRESSURE: 243400 0 0 0 0 0 0 0 0 0 PRESSAVG: 243400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243400 0 0 0 0 0 0 0 0 0 ENERGY: 243400 3786.8963 6114.7442 5173.3591 1234.1191 -46.0135 -1897.0884 0.0000 11398.5652 7172.5932 32937.1752 298.2493 25764.5820 32998.1786 300.5315 PRESSURE: 243500 0 0 0 0 0 0 0 0 0 GPRESSURE: 243500 0 0 0 0 0 0 0 0 0 PRESSAVG: 243500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243500 0 0 0 0 0 0 0 0 0 ENERGY: 243500 3773.5223 6090.8644 5122.6774 1235.8727 -45.4450 -1822.7746 0.0000 11393.3530 7190.3692 32938.4394 298.9885 25748.0702 32996.2568 298.7307 PRESSURE: 243600 0 0 0 0 0 0 0 0 0 GPRESSURE: 243600 0 0 0 0 0 0 0 0 0 PRESSAVG: 243600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243600 0 0 0 0 0 0 0 0 0 ENERGY: 243600 3713.8343 6075.9730 5167.9935 1225.7971 -45.3402 -1847.5625 0.0000 11392.0211 7272.1692 32954.8855 302.3899 25682.7163 33015.0764 299.9226 PRESSURE: 243700 0 0 0 0 0 0 0 0 0 GPRESSURE: 243700 0 0 0 0 0 0 0 0 0 PRESSAVG: 243700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243700 0 0 0 0 0 0 0 0 0 ENERGY: 243700 3771.7401 6131.4326 5160.8598 1204.9046 -46.4455 -1852.0750 0.0000 11388.2272 7210.3094 32968.9533 299.8176 25758.6439 33028.0506 300.3968 PRESSURE: 243800 0 0 0 0 0 0 0 0 0 GPRESSURE: 243800 0 0 0 0 0 0 0 0 0 PRESSAVG: 243800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243800 0 0 0 0 0 0 0 0 0 ENERGY: 243800 3674.9490 5962.1775 5183.5509 1257.7495 -45.2846 -1762.9030 0.0000 11388.1512 7262.3126 32920.7030 301.9800 25658.3904 32981.7937 298.9847 PRESSURE: 243900 0 0 0 0 0 0 0 0 0 GPRESSURE: 243900 0 0 0 0 0 0 0 0 0 PRESSAVG: 243900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243900 0 0 0 0 0 0 0 0 0 ENERGY: 243900 3669.6410 6027.0397 5185.5943 1259.4168 -46.7894 -1819.0330 0.0000 11393.3869 7213.7364 32882.9927 299.9601 25669.2563 32944.9587 298.8712 PRESSURE: 244000 0 0 0 0 0 0 0 0 0 GPRESSURE: 244000 0 0 0 0 0 0 0 0 0 PRESSAVG: 244000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244000 0 0 0 0 0 0 0 0 0 TIMING: 244000 CPU: 4673.47, 0.0191173/step Wall: 4695.21, 0.0192098/step, 1.37671 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 244000 3685.5499 6197.5844 5131.1020 1227.0508 -47.2651 -1812.3344 0.0000 11392.2741 7203.9902 32977.9517 299.5548 25773.9615 33037.1804 300.6479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 244000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 244000 WRITING COORDINATES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 244100 0 0 0 0 0 0 0 0 0 GPRESSURE: 244100 0 0 0 0 0 0 0 0 0 PRESSAVG: 244100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244100 0 0 0 0 0 0 0 0 0 ENERGY: 244100 3700.2055 5991.8404 5161.0060 1239.8807 -47.8364 -1713.4415 0.0000 11382.1781 7187.5994 32901.4321 298.8733 25713.8327 32962.5510 299.7453 PRESSURE: 244200 0 0 0 0 0 0 0 0 0 GPRESSURE: 244200 0 0 0 0 0 0 0 0 0 PRESSAVG: 244200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244200 0 0 0 0 0 0 0 0 0 ENERGY: 244200 3764.3884 6135.0836 5157.2396 1202.5463 -47.2329 -1863.5645 0.0000 11377.9757 7183.4039 32909.8401 298.6988 25726.4362 32976.5219 297.1847 LDB: ============= START OF LOAD BALANCING ============== 4701.1 LDB: ============== END OF LOAD BALANCING =============== 4701.1 LDB: =============== DONE WITH MIGRATION ================ 4701.1 PRESSURE: 244300 0 0 0 0 0 0 0 0 0 GPRESSURE: 244300 0 0 0 0 0 0 0 0 0 PRESSAVG: 244300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244300 0 0 0 0 0 0 0 0 0 ENERGY: 244300 3688.1287 6102.5122 5136.8052 1230.8814 -45.0008 -1824.4633 0.0000 11387.0752 7222.1530 32898.0916 300.3101 25675.9386 32963.5021 297.8230 LDB: ============= START OF LOAD BALANCING ============== 4703.03 LDB: ============== END OF LOAD BALANCING =============== 4703.03 LDB: =============== DONE WITH MIGRATION ================ 4703.03 PRESSURE: 244400 0 0 0 0 0 0 0 0 0 GPRESSURE: 244400 0 0 0 0 0 0 0 0 0 PRESSAVG: 244400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244400 0 0 0 0 0 0 0 0 0 ENERGY: 244400 3740.2744 6045.9879 5160.8095 1237.4271 -46.9459 -1812.8843 0.0000 11388.1236 7207.6059 32920.3982 299.7052 25712.7923 32981.6037 298.2185 PRESSURE: 244500 0 0 0 0 0 0 0 0 0 GPRESSURE: 244500 0 0 0 0 0 0 0 0 0 PRESSAVG: 244500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244500 0 0 0 0 0 0 0 0 0 ENERGY: 244500 3740.2738 6019.5349 5146.0502 1242.5491 -47.4834 -1761.2954 0.0000 11382.7329 7206.0147 32928.3768 299.6390 25722.3621 32989.8255 298.7335 PRESSURE: 244600 0 0 0 0 0 0 0 0 0 GPRESSURE: 244600 0 0 0 0 0 0 0 0 0 PRESSAVG: 244600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244600 0 0 0 0 0 0 0 0 0 ENERGY: 244600 3771.9241 6123.1467 5176.0338 1247.1354 -46.7233 -1797.4456 0.0000 11379.6565 7112.3445 32966.0721 295.7441 25853.7276 33027.8103 299.5366 PRESSURE: 244700 0 0 0 0 0 0 0 0 0 GPRESSURE: 244700 0 0 0 0 0 0 0 0 0 PRESSAVG: 244700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244700 0 0 0 0 0 0 0 0 0 ENERGY: 244700 3809.0220 5962.4883 5166.0027 1252.5108 -46.1887 -1787.3864 0.0000 11373.3051 7299.1239 33028.8777 303.5107 25729.7538 33088.4159 299.4303 PRESSURE: 244800 0 0 0 0 0 0 0 0 0 GPRESSURE: 244800 0 0 0 0 0 0 0 0 0 PRESSAVG: 244800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244800 0 0 0 0 0 0 0 0 0 ENERGY: 244800 3679.6477 6260.7536 5180.8947 1177.6260 -44.2191 -1825.0629 0.0000 11375.1390 7195.9427 33000.7218 299.2202 25804.7791 33062.6942 301.0798 PRESSURE: 244900 0 0 0 0 0 0 0 0 0 GPRESSURE: 244900 0 0 0 0 0 0 0 0 0 PRESSAVG: 244900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244900 0 0 0 0 0 0 0 0 0 ENERGY: 244900 3747.3550 6012.3184 5147.3204 1262.1069 -45.1511 -1801.6848 0.0000 11368.6595 7190.0627 32880.9870 298.9757 25690.9243 32942.9414 299.1406 PRESSURE: 245000 0 0 0 0 0 0 0 0 0 GPRESSURE: 245000 0 0 0 0 0 0 0 0 0 PRESSAVG: 245000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245000 0 0 0 0 0 0 0 0 0 TIMING: 245000 CPU: 4692.6, 0.0191369/step Wall: 4714.42, 0.0192081/step, 1.37125 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 245000 3760.8278 5977.0844 5211.8399 1198.7661 -46.2219 -1802.0779 0.0000 11372.1980 7164.8763 32837.2925 297.9284 25672.4162 32898.6953 297.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 245100 0 0 0 0 0 0 0 0 0 GPRESSURE: 245100 0 0 0 0 0 0 0 0 0 PRESSAVG: 245100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245100 0 0 0 0 0 0 0 0 0 ENERGY: 245100 3718.7363 6123.4105 5189.3677 1231.5566 -46.2831 -1850.9355 0.0000 11380.9590 7122.7341 32869.5456 296.1761 25746.8115 32934.1697 297.5419 PRESSURE: 245200 0 0 0 0 0 0 0 0 0 GPRESSURE: 245200 0 0 0 0 0 0 0 0 0 PRESSAVG: 245200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245200 0 0 0 0 0 0 0 0 0 ENERGY: 245200 3757.4941 6073.0574 5166.3291 1226.3932 -46.2187 -1813.4410 0.0000 11386.2536 7220.8137 32970.6814 300.2544 25749.8677 33032.1575 299.3884 PRESSURE: 245300 0 0 0 0 0 0 0 0 0 GPRESSURE: 245300 0 0 0 0 0 0 0 0 0 PRESSAVG: 245300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245300 0 0 0 0 0 0 0 0 0 ENERGY: 245300 3725.3280 6037.8382 5200.5628 1226.3373 -46.9944 -1756.0054 0.0000 11381.1132 7137.7671 32905.9468 296.8012 25768.1797 32970.2724 300.3444 PRESSURE: 245400 0 0 0 0 0 0 0 0 0 GPRESSURE: 245400 0 0 0 0 0 0 0 0 0 PRESSAVG: 245400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245400 0 0 0 0 0 0 0 0 0 ENERGY: 245400 3665.0644 6082.7149 5155.6384 1228.4987 -44.8127 -1817.4895 0.0000 11371.3214 7219.9345 32860.8701 300.2178 25640.9356 32924.7558 298.3383 PRESSURE: 245500 0 0 0 0 0 0 0 0 0 GPRESSURE: 245500 0 0 0 0 0 0 0 0 0 PRESSAVG: 245500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245500 0 0 0 0 0 0 0 0 0 ENERGY: 245500 3691.0742 6120.5129 5162.5151 1196.3155 -45.1111 -1777.7348 0.0000 11373.4410 7268.2879 32989.3005 302.2285 25721.0126 33056.5051 299.5026 PRESSURE: 245600 0 0 0 0 0 0 0 0 0 GPRESSURE: 245600 0 0 0 0 0 0 0 0 0 PRESSAVG: 245600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245600 0 0 0 0 0 0 0 0 0 ENERGY: 245600 3701.1450 6088.5081 5136.7918 1221.4615 -44.9587 -1794.8448 0.0000 11369.9829 7270.9941 32949.0797 302.3410 25678.0857 33015.9283 299.2478 PRESSURE: 245700 0 0 0 0 0 0 0 0 0 GPRESSURE: 245700 0 0 0 0 0 0 0 0 0 PRESSAVG: 245700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245700 0 0 0 0 0 0 0 0 0 ENERGY: 245700 3638.0439 6158.8709 5155.9908 1229.0854 -44.6669 -1815.7757 0.0000 11376.9477 7265.0310 32963.5272 302.0930 25698.4962 33032.6385 299.0020 PRESSURE: 245800 0 0 0 0 0 0 0 0 0 GPRESSURE: 245800 0 0 0 0 0 0 0 0 0 PRESSAVG: 245800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245800 0 0 0 0 0 0 0 0 0 ENERGY: 245800 3765.0164 6049.6706 5174.3054 1252.3565 -45.2871 -1792.4016 0.0000 11388.2860 7239.7267 33031.6728 301.0408 25791.9461 33096.2886 300.9670 PRESSURE: 245900 0 0 0 0 0 0 0 0 0 GPRESSURE: 245900 0 0 0 0 0 0 0 0 0 PRESSAVG: 245900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245900 0 0 0 0 0 0 0 0 0 ENERGY: 245900 3679.3530 6093.2290 5181.2699 1217.1551 -45.4735 -1819.8569 0.0000 11383.3222 7341.3007 33030.2994 305.2645 25688.9986 33100.7210 300.4215 PRESSURE: 246000 0 0 0 0 0 0 0 0 0 GPRESSURE: 246000 0 0 0 0 0 0 0 0 0 PRESSAVG: 246000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246000 0 0 0 0 0 0 0 0 0 TIMING: 246000 CPU: 4711.73, 0.019122/step Wall: 4733.61, 0.0191919/step, 1.36476 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 246000 3778.2494 6032.9147 5207.1842 1244.2780 -43.9947 -1818.7413 0.0000 11382.6809 7263.2135 33045.7846 302.0175 25782.5711 33112.9534 300.9371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 246000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 246000 WRITING COORDINATES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 246100 0 0 0 0 0 0 0 0 0 GPRESSURE: 246100 0 0 0 0 0 0 0 0 0 PRESSAVG: 246100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246100 0 0 0 0 0 0 0 0 0 ENERGY: 246100 3747.3794 6105.1435 5140.4465 1244.6615 -44.7245 -1851.2048 0.0000 11378.8160 7226.8047 32947.3224 300.5035 25720.5177 33003.6154 299.2758 PRESSURE: 246200 0 0 0 0 0 0 0 0 0 GPRESSURE: 246200 0 0 0 0 0 0 0 0 0 PRESSAVG: 246200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246200 0 0 0 0 0 0 0 0 0 ENERGY: 246200 3752.1475 5992.5855 5205.8478 1255.4149 -43.2492 -1757.4381 0.0000 11371.3528 7226.4757 33003.1370 300.4898 25776.6613 33065.1502 299.1711 PRESSURE: 246300 0 0 0 0 0 0 0 0 0 GPRESSURE: 246300 0 0 0 0 0 0 0 0 0 PRESSAVG: 246300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246300 0 0 0 0 0 0 0 0 0 ENERGY: 246300 3753.8730 6156.4803 5187.8706 1206.0620 -44.5218 -1856.5395 0.0000 11371.1186 7273.7935 33048.1368 302.4574 25774.3433 33107.9891 300.7645 PRESSURE: 246400 0 0 0 0 0 0 0 0 0 GPRESSURE: 246400 0 0 0 0 0 0 0 0 0 PRESSAVG: 246400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246400 0 0 0 0 0 0 0 0 0 ENERGY: 246400 3729.4161 6084.2359 5242.7378 1231.6788 -43.4072 -1800.9334 0.0000 11365.1028 7193.3584 33002.1892 299.1128 25808.8309 33062.7941 301.5143 PRESSURE: 246500 0 0 0 0 0 0 0 0 0 GPRESSURE: 246500 0 0 0 0 0 0 0 0 0 PRESSAVG: 246500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246500 0 0 0 0 0 0 0 0 0 ENERGY: 246500 3732.2375 6091.8500 5190.7665 1233.8348 -46.0630 -1765.7310 0.0000 11375.8465 7183.3795 32996.1208 298.6978 25812.7413 33064.8030 300.2503 PRESSURE: 246600 0 0 0 0 0 0 0 0 0 GPRESSURE: 246600 0 0 0 0 0 0 0 0 0 PRESSAVG: 246600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246600 0 0 0 0 0 0 0 0 0 ENERGY: 246600 3705.0922 5952.3409 5173.7730 1241.0446 -44.7637 -1741.6462 0.0000 11378.7264 7302.5961 32967.1633 303.6551 25664.5672 33029.5494 300.4641 PRESSURE: 246700 0 0 0 0 0 0 0 0 0 GPRESSURE: 246700 0 0 0 0 0 0 0 0 0 PRESSAVG: 246700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246700 0 0 0 0 0 0 0 0 0 ENERGY: 246700 3794.3317 5962.7537 5161.5986 1260.3219 -45.4120 -1823.7497 0.0000 11373.9722 7264.9120 32948.7283 302.0881 25683.8164 33006.7394 300.2915 PRESSURE: 246800 0 0 0 0 0 0 0 0 0 GPRESSURE: 246800 0 0 0 0 0 0 0 0 0 PRESSAVG: 246800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246800 0 0 0 0 0 0 0 0 0 ENERGY: 246800 3676.9914 6071.5285 5168.0091 1259.0802 -45.7459 -1783.2705 0.0000 11364.9279 7265.9401 32977.4608 302.1308 25711.5207 33039.4120 300.0021 PRESSURE: 246900 0 0 0 0 0 0 0 0 0 GPRESSURE: 246900 0 0 0 0 0 0 0 0 0 PRESSAVG: 246900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246900 0 0 0 0 0 0 0 0 0 ENERGY: 246900 3777.8793 6114.4007 5193.7852 1266.3732 -44.2131 -1826.3426 0.0000 11362.4114 7260.9827 33105.2767 301.9247 25844.2940 33167.0763 301.4691 PRESSURE: 247000 0 0 0 0 0 0 0 0 0 GPRESSURE: 247000 0 0 0 0 0 0 0 0 0 PRESSAVG: 247000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247000 0 0 0 0 0 0 0 0 0 TIMING: 247000 CPU: 4730.87, 0.0191418/step Wall: 4752.84, 0.0192344/step, 1.36244 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 247000 3778.8064 6148.2150 5192.9066 1236.4975 -43.8423 -1776.9362 0.0000 11359.8467 7256.4826 33151.9762 301.7376 25895.4935 33211.8572 303.2821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 247000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 247000 WRITING COORDINATES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 247100 0 0 0 0 0 0 0 0 0 GPRESSURE: 247100 0 0 0 0 0 0 0 0 0 PRESSAVG: 247100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247100 0 0 0 0 0 0 0 0 0 ENERGY: 247100 3764.9548 6096.8201 5198.6036 1221.1389 -46.2256 -1818.0864 0.0000 11356.9658 7347.2730 33121.4442 305.5128 25774.1712 33188.2533 304.4157 PRESSURE: 247200 0 0 0 0 0 0 0 0 0 GPRESSURE: 247200 0 0 0 0 0 0 0 0 0 PRESSAVG: 247200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247200 0 0 0 0 0 0 0 0 0 ENERGY: 247200 3741.9505 6018.5549 5220.4037 1268.9563 -46.4493 -1756.6134 0.0000 11355.7605 7197.4229 32999.9861 299.2818 25802.5632 33055.2924 302.0607 PRESSURE: 247300 0 0 0 0 0 0 0 0 0 GPRESSURE: 247300 0 0 0 0 0 0 0 0 0 PRESSAVG: 247300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247300 0 0 0 0 0 0 0 0 0 ENERGY: 247300 3769.7603 6071.1284 5191.3315 1232.0138 -44.4432 -1789.0367 0.0000 11363.8847 7203.3751 32998.0138 299.5293 25794.6388 33059.4607 302.0185 PRESSURE: 247400 0 0 0 0 0 0 0 0 0 GPRESSURE: 247400 0 0 0 0 0 0 0 0 0 PRESSAVG: 247400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247400 0 0 0 0 0 0 0 0 0 ENERGY: 247400 3724.5872 6150.1842 5186.6434 1250.1382 -43.1960 -1843.7474 0.0000 11366.4896 7201.7983 32992.8974 299.4637 25791.0992 33055.8665 299.8397 PRESSURE: 247500 0 0 0 0 0 0 0 0 0 GPRESSURE: 247500 0 0 0 0 0 0 0 0 0 PRESSAVG: 247500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247500 0 0 0 0 0 0 0 0 0 ENERGY: 247500 3680.5193 6127.1155 5159.7997 1206.0663 -45.9838 -1796.7681 0.0000 11369.2323 7207.5044 32907.4858 299.7010 25699.9813 32967.7395 299.6199 PRESSURE: 247600 0 0 0 0 0 0 0 0 0 GPRESSURE: 247600 0 0 0 0 0 0 0 0 0 PRESSAVG: 247600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247600 0 0 0 0 0 0 0 0 0 ENERGY: 247600 3694.6405 6143.5764 5163.3746 1212.1251 -46.4802 -1831.2570 0.0000 11374.7884 7200.4104 32911.1782 299.4060 25710.7678 32971.5688 299.2316 PRESSURE: 247700 0 0 0 0 0 0 0 0 0 GPRESSURE: 247700 0 0 0 0 0 0 0 0 0 PRESSAVG: 247700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247700 0 0 0 0 0 0 0 0 0 ENERGY: 247700 3765.9078 6050.8681 5148.2374 1204.1193 -46.4257 -1830.9823 0.0000 11382.1422 7233.1258 32906.9926 300.7664 25673.8667 32966.3619 299.9681 PRESSURE: 247800 0 0 0 0 0 0 0 0 0 GPRESSURE: 247800 0 0 0 0 0 0 0 0 0 PRESSAVG: 247800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247800 0 0 0 0 0 0 0 0 0 ENERGY: 247800 3777.0017 6049.3769 5159.4588 1237.5164 -45.2709 -1773.0870 0.0000 11381.1838 7200.8182 32986.9978 299.4230 25786.1796 33048.1143 299.8621 PRESSURE: 247900 0 0 0 0 0 0 0 0 0 GPRESSURE: 247900 0 0 0 0 0 0 0 0 0 PRESSAVG: 247900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247900 0 0 0 0 0 0 0 0 0 ENERGY: 247900 3788.8713 6097.4938 5171.5897 1222.8267 -45.0943 -1778.3569 0.0000 11388.9720 7196.0475 33042.3498 299.2246 25846.3023 33105.1489 300.0083 PRESSURE: 248000 0 0 0 0 0 0 0 0 0 GPRESSURE: 248000 0 0 0 0 0 0 0 0 0 PRESSAVG: 248000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248000 0 0 0 0 0 0 0 0 0 TIMING: 248000 CPU: 4749.98, 0.0191072/step Wall: 4772.04, 0.0191957/step, 1.35436 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 248000 3702.4798 6122.3096 5136.4476 1251.9716 -46.6720 -1796.9163 0.0000 11399.3018 7253.7568 33022.6790 301.6242 25768.9222 33079.1432 300.0436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 248000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 248000 WRITING COORDINATES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 248100 0 0 0 0 0 0 0 0 0 GPRESSURE: 248100 0 0 0 0 0 0 0 0 0 PRESSAVG: 248100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248100 0 0 0 0 0 0 0 0 0 ENERGY: 248100 3716.4298 6164.5420 5115.8869 1239.8653 -46.3594 -1825.5090 0.0000 11402.6562 7329.5157 33097.0276 304.7744 25767.5119 33163.7410 302.2003 PRESSURE: 248200 0 0 0 0 0 0 0 0 0 GPRESSURE: 248200 0 0 0 0 0 0 0 0 0 PRESSAVG: 248200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248200 0 0 0 0 0 0 0 0 0 ENERGY: 248200 3668.0929 6207.0835 5137.8630 1243.5240 -45.2778 -1783.8774 0.0000 11393.2434 7329.9555 33150.6070 304.7927 25820.6515 33213.5124 303.0258 LDB: ============= START OF LOAD BALANCING ============== 4777.92 LDB: ============== END OF LOAD BALANCING =============== 4777.93 LDB: =============== DONE WITH MIGRATION ================ 4777.93 PRESSURE: 248300 0 0 0 0 0 0 0 0 0 GPRESSURE: 248300 0 0 0 0 0 0 0 0 0 PRESSAVG: 248300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248300 0 0 0 0 0 0 0 0 0 ENERGY: 248300 3725.4992 6145.1727 5132.2198 1243.2020 -45.1240 -1807.8249 0.0000 11391.9616 7308.2558 33093.3622 303.8904 25785.1064 33156.1812 303.5066 LDB: ============= START OF LOAD BALANCING ============== 4779.86 LDB: ============== END OF LOAD BALANCING =============== 4779.86 LDB: =============== DONE WITH MIGRATION ================ 4779.86 PRESSURE: 248400 0 0 0 0 0 0 0 0 0 GPRESSURE: 248400 0 0 0 0 0 0 0 0 0 PRESSAVG: 248400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248400 0 0 0 0 0 0 0 0 0 ENERGY: 248400 3695.6460 6073.0574 5164.9302 1213.5309 -46.0165 -1775.7244 0.0000 11391.0718 7327.0594 33043.5547 304.6723 25716.4953 33109.9845 302.9397 PRESSURE: 248500 0 0 0 0 0 0 0 0 0 GPRESSURE: 248500 0 0 0 0 0 0 0 0 0 PRESSAVG: 248500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248500 0 0 0 0 0 0 0 0 0 ENERGY: 248500 3734.7365 6137.3700 5175.3765 1195.0583 -47.5094 -1777.3087 0.0000 11393.2602 7209.0473 33020.0306 299.7651 25810.9833 33080.2346 301.7362 PRESSURE: 248600 0 0 0 0 0 0 0 0 0 GPRESSURE: 248600 0 0 0 0 0 0 0 0 0 PRESSAVG: 248600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248600 0 0 0 0 0 0 0 0 0 ENERGY: 248600 3760.9215 6033.0024 5163.0757 1252.5328 -47.6414 -1781.9682 0.0000 11393.7143 7183.9954 32957.6325 298.7234 25773.6371 33024.1044 300.2536 PRESSURE: 248700 0 0 0 0 0 0 0 0 0 GPRESSURE: 248700 0 0 0 0 0 0 0 0 0 PRESSAVG: 248700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248700 0 0 0 0 0 0 0 0 0 ENERGY: 248700 3703.6001 6088.8412 5150.4990 1239.4130 -46.7594 -1803.5598 0.0000 11389.7365 7185.7697 32907.5404 298.7972 25721.7707 32964.8955 298.2146 PRESSURE: 248800 0 0 0 0 0 0 0 0 0 GPRESSURE: 248800 0 0 0 0 0 0 0 0 0 PRESSAVG: 248800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248800 0 0 0 0 0 0 0 0 0 ENERGY: 248800 3713.5980 6148.7864 5142.5953 1177.8380 -46.3613 -1790.4954 0.0000 11381.8276 7160.1049 32887.8936 297.7300 25727.7887 32951.2376 299.0421 PRESSURE: 248900 0 0 0 0 0 0 0 0 0 GPRESSURE: 248900 0 0 0 0 0 0 0 0 0 PRESSAVG: 248900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248900 0 0 0 0 0 0 0 0 0 ENERGY: 248900 3688.5571 6180.9598 5225.6610 1227.6475 -45.2265 -1844.5826 0.0000 11373.9915 7097.8163 32904.8242 295.1399 25807.0079 32960.4028 297.3425 PRESSURE: 249000 0 0 0 0 0 0 0 0 0 GPRESSURE: 249000 0 0 0 0 0 0 0 0 0 PRESSAVG: 249000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249000 0 0 0 0 0 0 0 0 0 TIMING: 249000 CPU: 4769.1, 0.0191226/step Wall: 4791.24, 0.0191986/step, 1.34923 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 249000 3652.5063 6121.1431 5142.4644 1287.6123 -45.4213 -1831.6800 0.0000 11362.5714 7185.4964 32874.6926 298.7858 25689.1962 32938.7228 298.7264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 249000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 249000 WRITING COORDINATES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 249100 0 0 0 0 0 0 0 0 0 GPRESSURE: 249100 0 0 0 0 0 0 0 0 0 PRESSAVG: 249100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249100 0 0 0 0 0 0 0 0 0 ENERGY: 249100 3687.1240 6240.0627 5168.4745 1212.6941 -45.4887 -1830.7732 0.0000 11369.0666 7154.1383 32955.2982 297.4819 25801.1600 33014.3626 299.2560 PRESSURE: 249200 0 0 0 0 0 0 0 0 0 GPRESSURE: 249200 0 0 0 0 0 0 0 0 0 PRESSAVG: 249200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249200 0 0 0 0 0 0 0 0 0 ENERGY: 249200 3756.0941 6099.4987 5111.6114 1200.6956 -45.1727 -1816.5766 0.0000 11369.5775 7251.4049 32927.1329 301.5264 25675.7281 32985.1668 299.7291 PRESSURE: 249300 0 0 0 0 0 0 0 0 0 GPRESSURE: 249300 0 0 0 0 0 0 0 0 0 PRESSAVG: 249300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249300 0 0 0 0 0 0 0 0 0 ENERGY: 249300 3633.1016 6173.6676 5150.1891 1193.6890 -44.8173 -1767.6318 0.0000 11366.3594 7206.0407 32910.5983 299.6401 25704.5576 32971.6825 300.4225 PRESSURE: 249400 0 0 0 0 0 0 0 0 0 GPRESSURE: 249400 0 0 0 0 0 0 0 0 0 PRESSAVG: 249400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249400 0 0 0 0 0 0 0 0 0 ENERGY: 249400 3733.5615 6082.2231 5127.1299 1233.5245 -45.4311 -1779.5678 0.0000 11369.0361 7146.0007 32866.4768 297.1435 25720.4761 32934.0968 298.1800 PRESSURE: 249500 0 0 0 0 0 0 0 0 0 GPRESSURE: 249500 0 0 0 0 0 0 0 0 0 PRESSAVG: 249500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249500 0 0 0 0 0 0 0 0 0 ENERGY: 249500 3734.4737 6129.7635 5155.0199 1230.3092 -46.7090 -1853.8805 0.0000 11379.5492 7181.0881 32909.6141 298.6025 25728.5260 32976.1704 298.2131 PRESSURE: 249600 0 0 0 0 0 0 0 0 0 GPRESSURE: 249600 0 0 0 0 0 0 0 0 0 PRESSAVG: 249600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249600 0 0 0 0 0 0 0 0 0 ENERGY: 249600 3638.5332 6088.2055 5138.6909 1254.3013 -45.7775 -1765.8815 0.0000 11373.4967 7254.6838 32936.2523 301.6628 25681.5685 32995.0134 300.4451 PRESSURE: 249700 0 0 0 0 0 0 0 0 0 GPRESSURE: 249700 0 0 0 0 0 0 0 0 0 PRESSAVG: 249700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249700 0 0 0 0 0 0 0 0 0 ENERGY: 249700 3767.5231 6079.3939 5158.7474 1214.7417 -45.4681 -1803.0050 0.0000 11363.0998 7166.6556 32901.6884 298.0024 25735.0328 32960.2463 299.3165 PRESSURE: 249800 0 0 0 0 0 0 0 0 0 GPRESSURE: 249800 0 0 0 0 0 0 0 0 0 PRESSAVG: 249800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249800 0 0 0 0 0 0 0 0 0 ENERGY: 249800 3720.5401 6168.2793 5161.6263 1206.7522 -43.7610 -1800.6015 0.0000 11375.0723 7148.0520 32935.9597 297.2288 25787.9076 32993.8264 299.3462 PRESSURE: 249900 0 0 0 0 0 0 0 0 0 GPRESSURE: 249900 0 0 0 0 0 0 0 0 0 PRESSAVG: 249900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249900 0 0 0 0 0 0 0 0 0 ENERGY: 249900 3651.0086 6054.7321 5168.4272 1251.3268 -44.7591 -1795.9884 0.0000 11377.4218 7212.9515 32875.1206 299.9275 25662.1691 32940.1891 299.2754 PRESSURE: 250000 0 0 0 0 0 0 0 0 0 GPRESSURE: 250000 0 0 0 0 0 0 0 0 0 PRESSAVG: 250000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250000 0 0 0 0 0 0 0 0 0 TIMING: 250000 CPU: 4788.25, 0.0191544/step Wall: 4810.46, 0.0192215/step, 1.3455 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250000 3744.9169 6141.2284 5193.5529 1224.3321 -45.2381 -1849.9908 0.0000 11374.1444 7105.4163 32888.3620 295.4560 25782.9458 32949.1171 297.2176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 250100 0 0 0 0 0 0 0 0 0 GPRESSURE: 250100 0 0 0 0 0 0 0 0 0 PRESSAVG: 250100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250100 0 0 0 0 0 0 0 0 0 ENERGY: 250100 3785.4196 6110.4031 5169.2322 1215.7604 -45.0068 -1859.1205 0.0000 11363.1906 7139.5505 32879.4293 296.8753 25739.8788 32937.1435 298.3733 PRESSURE: 250200 0 0 0 0 0 0 0 0 0 GPRESSURE: 250200 0 0 0 0 0 0 0 0 0 PRESSAVG: 250200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250200 0 0 0 0 0 0 0 0 0 ENERGY: 250200 3635.3670 6142.8555 5114.1141 1237.7692 -44.9969 -1786.5670 0.0000 11364.3984 7087.7289 32750.6692 294.7205 25662.9403 32810.9716 297.8586 PRESSURE: 250300 0 0 0 0 0 0 0 0 0 GPRESSURE: 250300 0 0 0 0 0 0 0 0 0 PRESSAVG: 250300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250300 0 0 0 0 0 0 0 0 0 ENERGY: 250300 3666.4355 6051.1125 5179.6485 1204.3499 -46.0874 -1816.7411 0.0000 11370.2887 7078.5596 32687.5662 294.3392 25609.0066 32745.8198 295.1932 PRESSURE: 250400 0 0 0 0 0 0 0 0 0 GPRESSURE: 250400 0 0 0 0 0 0 0 0 0 PRESSAVG: 250400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250400 0 0 0 0 0 0 0 0 0 ENERGY: 250400 3664.9476 6122.8466 5187.9659 1250.0239 -46.7056 -1828.7309 0.0000 11366.0108 7043.0099 32759.3681 292.8610 25716.3582 32824.7675 293.1215 PRESSURE: 250500 0 0 0 0 0 0 0 0 0 GPRESSURE: 250500 0 0 0 0 0 0 0 0 0 PRESSAVG: 250500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250500 0 0 0 0 0 0 0 0 0 ENERGY: 250500 3645.7059 6048.0800 5134.4022 1239.5054 -46.7440 -1737.2102 0.0000 11370.0646 7128.6490 32782.4529 296.4220 25653.8038 32839.7913 295.7354 PRESSURE: 250600 0 0 0 0 0 0 0 0 0 GPRESSURE: 250600 0 0 0 0 0 0 0 0 0 PRESSAVG: 250600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250600 0 0 0 0 0 0 0 0 0 ENERGY: 250600 3626.1164 6068.8914 5172.5192 1211.2163 -45.9352 -1800.5013 0.0000 11372.8290 7124.7267 32729.8625 296.2589 25605.1358 32787.8468 296.2500 PRESSURE: 250700 0 0 0 0 0 0 0 0 0 GPRESSURE: 250700 0 0 0 0 0 0 0 0 0 PRESSAVG: 250700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250700 0 0 0 0 0 0 0 0 0 ENERGY: 250700 3650.0604 6033.7037 5132.6054 1250.9186 -44.9246 -1706.1227 0.0000 11373.8908 7141.9614 32832.0931 296.9756 25690.1316 32895.4231 295.7874 PRESSURE: 250800 0 0 0 0 0 0 0 0 0 GPRESSURE: 250800 0 0 0 0 0 0 0 0 0 PRESSAVG: 250800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250800 0 0 0 0 0 0 0 0 0 ENERGY: 250800 3719.1055 6185.7966 5125.9031 1174.1854 -44.6783 -1768.0719 0.0000 11370.1262 7089.8638 32852.2303 294.8093 25762.3665 32906.4702 297.0020 PRESSURE: 250900 0 0 0 0 0 0 0 0 0 GPRESSURE: 250900 0 0 0 0 0 0 0 0 0 PRESSAVG: 250900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250900 0 0 0 0 0 0 0 0 0 ENERGY: 250900 3771.5912 6076.4168 5147.9078 1235.8052 -45.1579 -1833.8668 0.0000 11374.5832 7138.7217 32866.0011 296.8409 25727.2794 32930.2357 297.7810 PRESSURE: 251000 0 0 0 0 0 0 0 0 0 GPRESSURE: 251000 0 0 0 0 0 0 0 0 0 PRESSAVG: 251000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251000 0 0 0 0 0 0 0 0 0 TIMING: 251000 CPU: 4807.35, 0.0190963/step Wall: 4829.75, 0.0192879/step, 1.3448 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 251000 3737.2701 6041.3069 5134.9275 1247.2776 -46.1961 -1765.3449 0.0000 11366.8881 7116.4354 32832.5646 295.9142 25716.1292 32888.4895 297.3877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 251000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 251000 WRITING COORDINATES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 251100 0 0 0 0 0 0 0 0 0 GPRESSURE: 251100 0 0 0 0 0 0 0 0 0 PRESSAVG: 251100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251100 0 0 0 0 0 0 0 0 0 ENERGY: 251100 3698.6245 6049.7986 5165.3100 1254.5343 -47.2469 -1775.3681 0.0000 11359.5477 7172.9914 32878.1916 298.2659 25705.2002 32938.1033 297.5097 PRESSURE: 251200 0 0 0 0 0 0 0 0 0 GPRESSURE: 251200 0 0 0 0 0 0 0 0 0 PRESSAVG: 251200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251200 0 0 0 0 0 0 0 0 0 ENERGY: 251200 3705.9351 6140.6383 5164.5800 1220.3235 -46.1884 -1793.4049 0.0000 11371.3818 7155.1513 32918.4167 297.5240 25763.2654 32980.5904 298.5539 PRESSURE: 251300 0 0 0 0 0 0 0 0 0 GPRESSURE: 251300 0 0 0 0 0 0 0 0 0 PRESSAVG: 251300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251300 0 0 0 0 0 0 0 0 0 ENERGY: 251300 3783.2140 5972.5830 5211.6264 1258.5269 -47.3464 -1829.9630 0.0000 11374.3860 7185.8800 32908.9069 298.8018 25723.0268 32973.0557 298.0655 PRESSURE: 251400 0 0 0 0 0 0 0 0 0 GPRESSURE: 251400 0 0 0 0 0 0 0 0 0 PRESSAVG: 251400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251400 0 0 0 0 0 0 0 0 0 ENERGY: 251400 3772.2352 6111.3290 5165.6724 1226.4441 -48.1115 -1811.4167 0.0000 11377.1967 7105.3976 32898.7467 295.4552 25793.3492 32959.2757 298.7088 PRESSURE: 251500 0 0 0 0 0 0 0 0 0 GPRESSURE: 251500 0 0 0 0 0 0 0 0 0 PRESSAVG: 251500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251500 0 0 0 0 0 0 0 0 0 ENERGY: 251500 3701.6588 5999.2196 5160.7492 1247.8565 -45.7247 -1722.6778 0.0000 11371.3891 7187.2142 32899.6848 298.8573 25712.4706 32959.9233 298.7523 PRESSURE: 251600 0 0 0 0 0 0 0 0 0 GPRESSURE: 251600 0 0 0 0 0 0 0 0 0 PRESSAVG: 251600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251600 0 0 0 0 0 0 0 0 0 ENERGY: 251600 3727.2033 6079.2210 5174.7595 1217.4343 -45.9959 -1776.0415 0.0000 11371.5334 7270.4851 33018.5992 302.3198 25748.1141 33087.7793 299.4532 PRESSURE: 251700 0 0 0 0 0 0 0 0 0 GPRESSURE: 251700 0 0 0 0 0 0 0 0 0 PRESSAVG: 251700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251700 0 0 0 0 0 0 0 0 0 ENERGY: 251700 3786.9661 6101.7946 5127.8053 1268.4975 -45.8550 -1757.3435 0.0000 11372.9056 7191.9752 33046.7458 299.0552 25854.7706 33108.5485 301.5320 PRESSURE: 251800 0 0 0 0 0 0 0 0 0 GPRESSURE: 251800 0 0 0 0 0 0 0 0 0 PRESSAVG: 251800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251800 0 0 0 0 0 0 0 0 0 ENERGY: 251800 3765.8515 6066.8413 5166.1473 1225.3820 -47.2528 -1794.0118 0.0000 11368.8863 7248.0052 32999.8490 301.3851 25751.8438 33059.2015 302.0671 PRESSURE: 251900 0 0 0 0 0 0 0 0 0 GPRESSURE: 251900 0 0 0 0 0 0 0 0 0 PRESSAVG: 251900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251900 0 0 0 0 0 0 0 0 0 ENERGY: 251900 3708.7123 6150.5417 5140.2372 1249.9746 -48.3294 -1778.2703 0.0000 11361.9683 7196.4217 32981.2561 299.2401 25784.8343 33045.5308 300.2795 PRESSURE: 252000 0 0 0 0 0 0 0 0 0 GPRESSURE: 252000 0 0 0 0 0 0 0 0 0 PRESSAVG: 252000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252000 0 0 0 0 0 0 0 0 0 TIMING: 252000 CPU: 4826.44, 0.0190892/step Wall: 4848.91, 0.0191617/step, 1.33067 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 252000 3605.3831 6035.7258 5231.0081 1250.3594 -48.3469 -1729.4443 0.0000 11360.5709 7240.9573 32946.2134 301.0920 25705.2561 33005.7372 300.6015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 252000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 252000 WRITING COORDINATES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 252100 0 0 0 0 0 0 0 0 0 GPRESSURE: 252100 0 0 0 0 0 0 0 0 0 PRESSAVG: 252100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252100 0 0 0 0 0 0 0 0 0 ENERGY: 252100 3722.4585 6075.2638 5170.2762 1206.5057 -49.4354 -1733.7950 0.0000 11368.9766 7233.5288 32993.7792 300.7831 25760.2504 33057.9866 299.4872 PRESSURE: 252200 0 0 0 0 0 0 0 0 0 GPRESSURE: 252200 0 0 0 0 0 0 0 0 0 PRESSAVG: 252200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252200 0 0 0 0 0 0 0 0 0 ENERGY: 252200 3713.8789 6031.3228 5156.5231 1215.5745 -48.8504 -1783.0276 0.0000 11368.6387 7297.5190 32951.5789 303.4439 25654.0599 33014.3934 300.8801 LDB: ============= START OF LOAD BALANCING ============== 4854.79 LDB: ============== END OF LOAD BALANCING =============== 4854.79 LDB: =============== DONE WITH MIGRATION ================ 4854.79 PRESSURE: 252300 0 0 0 0 0 0 0 0 0 GPRESSURE: 252300 0 0 0 0 0 0 0 0 0 PRESSAVG: 252300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252300 0 0 0 0 0 0 0 0 0 ENERGY: 252300 3738.9137 6102.4260 5173.3224 1238.0353 -48.6775 -1820.2999 0.0000 11375.7618 7146.2795 32905.7613 297.1551 25759.4818 32959.9546 299.2124 LDB: ============= START OF LOAD BALANCING ============== 4856.72 LDB: ============== END OF LOAD BALANCING =============== 4856.72 LDB: =============== DONE WITH MIGRATION ================ 4856.72 PRESSURE: 252400 0 0 0 0 0 0 0 0 0 GPRESSURE: 252400 0 0 0 0 0 0 0 0 0 PRESSAVG: 252400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252400 0 0 0 0 0 0 0 0 0 ENERGY: 252400 3752.4348 6121.3119 5175.9334 1222.9389 -47.4369 -1781.2188 0.0000 11376.5001 7141.1783 32961.6417 296.9430 25820.4634 33022.7143 299.9273 PRESSURE: 252500 0 0 0 0 0 0 0 0 0 GPRESSURE: 252500 0 0 0 0 0 0 0 0 0 PRESSAVG: 252500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252500 0 0 0 0 0 0 0 0 0 ENERGY: 252500 3695.6648 6129.5433 5203.6987 1210.6565 -47.4933 -1825.3220 0.0000 11376.1671 7216.9908 32959.9059 300.0954 25742.9151 33021.8579 299.5654 PRESSURE: 252600 0 0 0 0 0 0 0 0 0 GPRESSURE: 252600 0 0 0 0 0 0 0 0 0 PRESSAVG: 252600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252600 0 0 0 0 0 0 0 0 0 ENERGY: 252600 3747.8251 6073.7797 5150.6768 1236.9771 -47.2306 -1839.3381 0.0000 11371.0531 7176.3744 32870.1177 298.4065 25693.7433 32935.1271 300.0889 PRESSURE: 252700 0 0 0 0 0 0 0 0 0 GPRESSURE: 252700 0 0 0 0 0 0 0 0 0 PRESSAVG: 252700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252700 0 0 0 0 0 0 0 0 0 ENERGY: 252700 3765.5818 5964.6997 5190.2055 1218.1264 -48.6355 -1781.0828 0.0000 11369.7335 7155.5269 32834.1554 297.5397 25678.6285 32900.3508 297.1405 PRESSURE: 252800 0 0 0 0 0 0 0 0 0 GPRESSURE: 252800 0 0 0 0 0 0 0 0 0 PRESSAVG: 252800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252800 0 0 0 0 0 0 0 0 0 ENERGY: 252800 3713.1954 6102.9915 5158.2475 1249.6974 -47.9870 -1799.0906 0.0000 11371.0523 7140.5638 32888.6702 296.9175 25748.1064 32951.2775 297.5406 PRESSURE: 252900 0 0 0 0 0 0 0 0 0 GPRESSURE: 252900 0 0 0 0 0 0 0 0 0 PRESSAVG: 252900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252900 0 0 0 0 0 0 0 0 0 ENERGY: 252900 3668.0025 6105.8920 5203.7279 1228.3513 -47.8407 -1755.3335 0.0000 11373.0828 7205.7894 32981.6717 299.6297 25775.8824 33038.1147 299.2082 PRESSURE: 253000 0 0 0 0 0 0 0 0 0 GPRESSURE: 253000 0 0 0 0 0 0 0 0 0 PRESSAVG: 253000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253000 0 0 0 0 0 0 0 0 0 TIMING: 253000 CPU: 4845.53, 0.0190969/step Wall: 4868.07, 0.0191608/step, 1.32529 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 253000 3697.8150 6049.3282 5159.4218 1258.4415 -47.1185 -1750.7370 0.0000 11376.1229 7163.2843 32906.5581 297.8622 25743.2738 32964.9161 299.6860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 253000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 253000 WRITING COORDINATES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 253100 0 0 0 0 0 0 0 0 0 GPRESSURE: 253100 0 0 0 0 0 0 0 0 0 PRESSAVG: 253100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253100 0 0 0 0 0 0 0 0 0 ENERGY: 253100 3745.4613 6093.8038 5196.9722 1184.9945 -46.8218 -1794.5625 0.0000 11378.0293 7130.7865 32888.6634 296.5109 25757.8768 32949.5430 298.3054 PRESSURE: 253200 0 0 0 0 0 0 0 0 0 GPRESSURE: 253200 0 0 0 0 0 0 0 0 0 PRESSAVG: 253200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253200 0 0 0 0 0 0 0 0 0 ENERGY: 253200 3714.8292 6042.5690 5131.6838 1188.1835 -46.9072 -1786.4254 0.0000 11374.2060 7153.1134 32771.2523 297.4393 25618.1389 32833.5830 298.7342 PRESSURE: 253300 0 0 0 0 0 0 0 0 0 GPRESSURE: 253300 0 0 0 0 0 0 0 0 0 PRESSAVG: 253300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253300 0 0 0 0 0 0 0 0 0 ENERGY: 253300 3657.1019 6084.8830 5146.3807 1270.2390 -46.4730 -1789.4333 0.0000 11389.0687 7095.3654 32807.1324 295.0380 25711.7670 32864.4400 296.7714 PRESSURE: 253400 0 0 0 0 0 0 0 0 0 GPRESSURE: 253400 0 0 0 0 0 0 0 0 0 PRESSAVG: 253400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253400 0 0 0 0 0 0 0 0 0 ENERGY: 253400 3709.2386 5960.7168 5157.3359 1237.7845 -46.1642 -1799.0672 0.0000 11396.9483 7093.0116 32709.8043 294.9402 25616.7927 32766.4853 295.9063 PRESSURE: 253500 0 0 0 0 0 0 0 0 0 GPRESSURE: 253500 0 0 0 0 0 0 0 0 0 PRESSAVG: 253500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253500 0 0 0 0 0 0 0 0 0 ENERGY: 253500 3726.3013 5972.2401 5156.4254 1274.0827 -47.9674 -1822.9382 0.0000 11391.2413 7070.5694 32719.9546 294.0070 25649.3852 32779.9287 295.2244 PRESSURE: 253600 0 0 0 0 0 0 0 0 0 GPRESSURE: 253600 0 0 0 0 0 0 0 0 0 PRESSAVG: 253600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253600 0 0 0 0 0 0 0 0 0 ENERGY: 253600 3697.2638 6055.5105 5161.8244 1185.2857 -48.9512 -1811.4690 0.0000 11392.8575 7078.2677 32710.5895 294.3271 25632.3218 32768.0049 294.8789 PRESSURE: 253700 0 0 0 0 0 0 0 0 0 GPRESSURE: 253700 0 0 0 0 0 0 0 0 0 PRESSAVG: 253700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253700 0 0 0 0 0 0 0 0 0 ENERGY: 253700 3722.6119 6012.6379 5176.5923 1239.2034 -47.9904 -1805.5757 0.0000 11394.3699 7128.8527 32820.7018 296.4305 25691.8491 32879.5884 295.6041 PRESSURE: 253800 0 0 0 0 0 0 0 0 0 GPRESSURE: 253800 0 0 0 0 0 0 0 0 0 PRESSAVG: 253800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253800 0 0 0 0 0 0 0 0 0 ENERGY: 253800 3716.4936 6113.1914 5204.8450 1198.3980 -49.9786 -1843.8131 0.0000 11391.3276 7104.9285 32835.3923 295.4357 25730.4639 32904.5352 296.0093 PRESSURE: 253900 0 0 0 0 0 0 0 0 0 GPRESSURE: 253900 0 0 0 0 0 0 0 0 0 PRESSAVG: 253900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253900 0 0 0 0 0 0 0 0 0 ENERGY: 253900 3745.2783 5972.2128 5139.4482 1237.8346 -47.9809 -1761.4890 0.0000 11384.0226 7101.4806 32770.8071 295.2923 25669.3265 32829.6476 296.7212 PRESSURE: 254000 0 0 0 0 0 0 0 0 0 GPRESSURE: 254000 0 0 0 0 0 0 0 0 0 PRESSAVG: 254000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254000 0 0 0 0 0 0 0 0 0 TIMING: 254000 CPU: 4864.58, 0.0190442/step Wall: 4887.18, 0.0191084/step, 1.31636 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 254000 3788.0875 6022.6521 5156.2286 1199.4790 -48.2087 -1822.2539 0.0000 11383.8519 7219.4310 32899.2675 300.1969 25679.8365 32962.0150 298.0439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 254000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 254000 WRITING COORDINATES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 254100 0 0 0 0 0 0 0 0 0 GPRESSURE: 254100 0 0 0 0 0 0 0 0 0 PRESSAVG: 254100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254100 0 0 0 0 0 0 0 0 0 ENERGY: 254100 3706.1099 6022.6622 5156.8025 1201.0528 -47.6108 -1762.9332 0.0000 11383.9735 7209.5318 32869.5887 299.7853 25660.0569 32926.4920 298.9312 PRESSURE: 254200 0 0 0 0 0 0 0 0 0 GPRESSURE: 254200 0 0 0 0 0 0 0 0 0 PRESSAVG: 254200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254200 0 0 0 0 0 0 0 0 0 ENERGY: 254200 3672.7255 6136.5667 5161.2662 1251.7591 -49.2155 -1845.3345 0.0000 11386.2215 7212.0622 32926.0511 299.8905 25713.9890 32987.9787 298.8673 PRESSURE: 254300 0 0 0 0 0 0 0 0 0 GPRESSURE: 254300 0 0 0 0 0 0 0 0 0 PRESSAVG: 254300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254300 0 0 0 0 0 0 0 0 0 ENERGY: 254300 3703.5067 6040.5553 5157.2055 1271.3018 -47.0881 -1730.5243 0.0000 11388.4786 7143.1008 32926.5363 297.0230 25783.4355 32987.8468 298.9580 PRESSURE: 254400 0 0 0 0 0 0 0 0 0 GPRESSURE: 254400 0 0 0 0 0 0 0 0 0 PRESSAVG: 254400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254400 0 0 0 0 0 0 0 0 0 ENERGY: 254400 3668.7593 6101.5761 5195.6479 1211.9082 -47.1178 -1802.8392 0.0000 11392.6871 7192.1154 32912.7371 299.0611 25720.6217 32975.2758 299.4474 PRESSURE: 254500 0 0 0 0 0 0 0 0 0 GPRESSURE: 254500 0 0 0 0 0 0 0 0 0 PRESSAVG: 254500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254500 0 0 0 0 0 0 0 0 0 ENERGY: 254500 3697.4509 6016.3927 5171.8268 1247.8188 -45.8037 -1787.3560 0.0000 11384.1378 7162.8101 32847.2774 297.8425 25684.4673 32909.1509 298.6075 PRESSURE: 254600 0 0 0 0 0 0 0 0 0 GPRESSURE: 254600 0 0 0 0 0 0 0 0 0 PRESSAVG: 254600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254600 0 0 0 0 0 0 0 0 0 ENERGY: 254600 3709.8366 6054.2797 5199.1491 1255.9687 -45.6428 -1782.1040 0.0000 11374.8392 7162.4903 32928.8169 297.8292 25766.3265 32989.6634 298.5519 PRESSURE: 254700 0 0 0 0 0 0 0 0 0 GPRESSURE: 254700 0 0 0 0 0 0 0 0 0 PRESSAVG: 254700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254700 0 0 0 0 0 0 0 0 0 ENERGY: 254700 3724.4767 6050.1125 5218.6446 1205.6094 -46.7999 -1780.3455 0.0000 11376.0690 7220.1521 32967.9189 300.2269 25747.7668 33030.1854 299.3323 PRESSURE: 254800 0 0 0 0 0 0 0 0 0 GPRESSURE: 254800 0 0 0 0 0 0 0 0 0 PRESSAVG: 254800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254800 0 0 0 0 0 0 0 0 0 ENERGY: 254800 3682.8256 6038.2257 5204.2537 1231.9453 -47.3343 -1792.7928 0.0000 11383.7403 7177.0886 32877.9521 298.4362 25700.8635 32935.1544 298.6419 PRESSURE: 254900 0 0 0 0 0 0 0 0 0 GPRESSURE: 254900 0 0 0 0 0 0 0 0 0 PRESSAVG: 254900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254900 0 0 0 0 0 0 0 0 0 ENERGY: 254900 3757.1571 6001.1576 5217.6334 1225.9721 -47.6380 -1815.1838 0.0000 11393.8553 7140.1158 32873.0695 296.8988 25732.9537 32927.2060 298.3526 PRESSURE: 255000 0 0 0 0 0 0 0 0 0 GPRESSURE: 255000 0 0 0 0 0 0 0 0 0 PRESSAVG: 255000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255000 0 0 0 0 0 0 0 0 0 TIMING: 255000 CPU: 4883.84, 0.0192583/step Wall: 4906.59, 0.0194148/step, 1.33207 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 255000 3712.3200 6019.0788 5140.5293 1260.0201 -48.2660 -1804.4459 0.0000 11384.9161 7264.0110 32928.1633 302.0506 25664.1523 32996.7983 299.5318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 255100 0 0 0 0 0 0 0 0 0 GPRESSURE: 255100 0 0 0 0 0 0 0 0 0 PRESSAVG: 255100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255100 0 0 0 0 0 0 0 0 0 ENERGY: 255100 3683.3823 6080.1722 5169.5089 1252.4693 -47.4045 -1791.3697 0.0000 11385.3290 7189.6429 32921.7306 298.9583 25732.0877 32987.0714 298.9929 PRESSURE: 255200 0 0 0 0 0 0 0 0 0 GPRESSURE: 255200 0 0 0 0 0 0 0 0 0 PRESSAVG: 255200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255200 0 0 0 0 0 0 0 0 0 ENERGY: 255200 3719.1572 6112.4726 5153.0709 1227.2597 -47.0288 -1819.2507 0.0000 11387.4293 7136.8751 32869.9853 296.7641 25733.1102 32929.7516 297.5736 PRESSURE: 255300 0 0 0 0 0 0 0 0 0 GPRESSURE: 255300 0 0 0 0 0 0 0 0 0 PRESSAVG: 255300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255300 0 0 0 0 0 0 0 0 0 ENERGY: 255300 3819.8094 6089.3200 5170.8492 1225.0721 -46.2257 -1837.9773 0.0000 11390.7278 7035.9674 32847.5428 292.5682 25811.5754 32905.5952 297.6976 PRESSURE: 255400 0 0 0 0 0 0 0 0 0 GPRESSURE: 255400 0 0 0 0 0 0 0 0 0 PRESSAVG: 255400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255400 0 0 0 0 0 0 0 0 0 ENERGY: 255400 3763.3088 5996.7811 5148.3166 1253.2623 -47.9176 -1850.0756 0.0000 11391.7717 7240.3147 32895.7619 301.0653 25655.4472 32960.6655 297.6550 PRESSURE: 255500 0 0 0 0 0 0 0 0 0 GPRESSURE: 255500 0 0 0 0 0 0 0 0 0 PRESSAVG: 255500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255500 0 0 0 0 0 0 0 0 0 ENERGY: 255500 3705.0052 6104.6493 5150.3358 1219.1975 -46.4650 -1833.0817 0.0000 11385.4827 7235.1880 32920.3118 300.8521 25685.1238 32985.1105 298.9535 PRESSURE: 255600 0 0 0 0 0 0 0 0 0 GPRESSURE: 255600 0 0 0 0 0 0 0 0 0 PRESSAVG: 255600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255600 0 0 0 0 0 0 0 0 0 ENERGY: 255600 3723.1932 5967.0106 5184.3623 1223.3720 -45.8958 -1800.6356 0.0000 11385.4449 7215.6012 32852.4528 300.0377 25636.8515 32912.2568 298.6366 PRESSURE: 255700 0 0 0 0 0 0 0 0 0 GPRESSURE: 255700 0 0 0 0 0 0 0 0 0 PRESSAVG: 255700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255700 0 0 0 0 0 0 0 0 0 ENERGY: 255700 3618.7736 6055.9851 5166.5082 1236.0208 -46.9657 -1777.8234 0.0000 11382.3205 7122.7895 32757.6086 296.1784 25634.8191 32815.3449 296.8820 PRESSURE: 255800 0 0 0 0 0 0 0 0 0 GPRESSURE: 255800 0 0 0 0 0 0 0 0 0 PRESSAVG: 255800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255800 0 0 0 0 0 0 0 0 0 ENERGY: 255800 3682.1435 6028.3539 5223.6926 1213.4362 -47.1282 -1778.2001 0.0000 11380.3519 7069.6840 32772.3337 293.9702 25702.6497 32833.4299 296.3846 PRESSURE: 255900 0 0 0 0 0 0 0 0 0 GPRESSURE: 255900 0 0 0 0 0 0 0 0 0 PRESSAVG: 255900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255900 0 0 0 0 0 0 0 0 0 ENERGY: 255900 3687.4787 6042.0177 5219.2205 1243.3227 -46.0909 -1790.7676 0.0000 11378.2928 7082.6925 32816.1664 294.5111 25733.4738 32884.4362 296.6435 PRESSURE: 256000 0 0 0 0 0 0 0 0 0 GPRESSURE: 256000 0 0 0 0 0 0 0 0 0 PRESSAVG: 256000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256000 0 0 0 0 0 0 0 0 0 TIMING: 256000 CPU: 4902.93, 0.0190971/step Wall: 4925.76, 0.0191659/step, 1.30967 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 256000 3734.6688 6124.6287 5197.9348 1199.9341 -47.4138 -1866.5394 0.0000 11376.1861 7208.3451 32927.7444 299.7359 25719.3993 32991.2863 297.7718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 256000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 256000 WRITING COORDINATES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256100 0 0 0 0 0 0 0 0 0 GPRESSURE: 256100 0 0 0 0 0 0 0 0 0 PRESSAVG: 256100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256100 0 0 0 0 0 0 0 0 0 ENERGY: 256100 3760.8062 6085.6842 5197.7913 1203.6183 -48.6325 -1765.7831 0.0000 11367.7151 7245.6653 33046.8647 301.2878 25801.1994 33103.8193 300.9807 PRESSURE: 256200 0 0 0 0 0 0 0 0 0 GPRESSURE: 256200 0 0 0 0 0 0 0 0 0 PRESSAVG: 256200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256200 0 0 0 0 0 0 0 0 0 ENERGY: 256200 3685.2868 6174.6961 5171.6585 1178.5550 -47.8953 -1764.8734 0.0000 11369.9350 7249.0238 33016.3867 301.4274 25767.3629 33082.8774 301.0749 LDB: ============= START OF LOAD BALANCING ============== 4931.66 LDB: ============== END OF LOAD BALANCING =============== 4931.69 LDB: =============== DONE WITH MIGRATION ================ 4931.7 PRESSURE: 256300 0 0 0 0 0 0 0 0 0 GPRESSURE: 256300 0 0 0 0 0 0 0 0 0 PRESSAVG: 256300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256300 0 0 0 0 0 0 0 0 0 ENERGY: 256300 3656.7770 6053.5378 5245.8865 1236.4401 -46.1995 -1741.7873 0.0000 11382.4277 7238.5048 33025.5871 300.9900 25787.0823 33086.3363 301.1057 LDB: ============= START OF LOAD BALANCING ============== 4933.63 LDB: ============== END OF LOAD BALANCING =============== 4933.63 LDB: =============== DONE WITH MIGRATION ================ 4933.63 PRESSURE: 256400 0 0 0 0 0 0 0 0 0 GPRESSURE: 256400 0 0 0 0 0 0 0 0 0 PRESSAVG: 256400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256400 0 0 0 0 0 0 0 0 0 ENERGY: 256400 3749.3586 6103.4607 5170.2174 1224.3985 -46.2835 -1856.8154 0.0000 11387.3501 7253.9488 32985.6352 301.6322 25731.6863 33051.0963 302.4906 PRESSURE: 256500 0 0 0 0 0 0 0 0 0 GPRESSURE: 256500 0 0 0 0 0 0 0 0 0 PRESSAVG: 256500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256500 0 0 0 0 0 0 0 0 0 ENERGY: 256500 3731.2312 6002.3756 5201.1681 1246.3020 -45.2626 -1783.2116 0.0000 11387.0303 7176.8070 32916.4400 298.4245 25739.6330 32981.4478 299.6251 PRESSURE: 256600 0 0 0 0 0 0 0 0 0 GPRESSURE: 256600 0 0 0 0 0 0 0 0 0 PRESSAVG: 256600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256600 0 0 0 0 0 0 0 0 0 ENERGY: 256600 3659.4518 6112.8377 5168.3033 1201.4634 -44.3511 -1799.9410 0.0000 11394.9344 7209.0487 32901.7472 299.7652 25692.6985 32962.0097 299.1120 PRESSURE: 256700 0 0 0 0 0 0 0 0 0 GPRESSURE: 256700 0 0 0 0 0 0 0 0 0 PRESSAVG: 256700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256700 0 0 0 0 0 0 0 0 0 ENERGY: 256700 3702.2421 6117.3086 5154.7093 1218.5909 -44.6298 -1778.5367 0.0000 11395.0307 7125.4618 32890.1769 296.2895 25764.7151 32951.0257 298.4339 PRESSURE: 256800 0 0 0 0 0 0 0 0 0 GPRESSURE: 256800 0 0 0 0 0 0 0 0 0 PRESSAVG: 256800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256800 0 0 0 0 0 0 0 0 0 ENERGY: 256800 3732.5727 6081.6779 5162.5221 1195.7345 -45.4735 -1800.1767 0.0000 11382.2427 7195.9455 32905.0451 299.2203 25709.0997 32976.3094 297.6883 PRESSURE: 256900 0 0 0 0 0 0 0 0 0 GPRESSURE: 256900 0 0 0 0 0 0 0 0 0 PRESSAVG: 256900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256900 0 0 0 0 0 0 0 0 0 ENERGY: 256900 3724.9902 6152.7991 5160.1879 1243.5931 -45.2865 -1868.3232 0.0000 11379.8235 7138.9747 32886.7587 296.8514 25747.7840 32947.5565 298.9143 PRESSURE: 257000 0 0 0 0 0 0 0 0 0 GPRESSURE: 257000 0 0 0 0 0 0 0 0 0 PRESSAVG: 257000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257000 0 0 0 0 0 0 0 0 0 TIMING: 257000 CPU: 4922.04, 0.0191091/step Wall: 4944.99, 0.0192284/step, 1.3086 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 257000 3781.4777 6023.3947 5159.2414 1211.0280 -46.2635 -1841.6877 0.0000 11375.3485 7195.4081 32857.9473 299.1980 25662.5392 32930.1470 297.3894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 257000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 257000 WRITING COORDINATES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 257100 0 0 0 0 0 0 0 0 0 GPRESSURE: 257100 0 0 0 0 0 0 0 0 0 PRESSAVG: 257100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257100 0 0 0 0 0 0 0 0 0 ENERGY: 257100 3779.3395 6092.6642 5139.5107 1182.5701 -47.6221 -1811.1377 0.0000 11370.3997 7135.5094 32841.2339 296.7073 25705.7244 32897.5716 296.9832 PRESSURE: 257200 0 0 0 0 0 0 0 0 0 GPRESSURE: 257200 0 0 0 0 0 0 0 0 0 PRESSAVG: 257200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257200 0 0 0 0 0 0 0 0 0 ENERGY: 257200 3673.8607 6061.8393 5196.6141 1258.5772 -47.6915 -1852.5799 0.0000 11371.6251 7197.0797 32859.3246 299.2675 25662.2449 32924.1240 298.6321 PRESSURE: 257300 0 0 0 0 0 0 0 0 0 GPRESSURE: 257300 0 0 0 0 0 0 0 0 0 PRESSAVG: 257300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257300 0 0 0 0 0 0 0 0 0 ENERGY: 257300 3742.5231 6110.8016 5191.7641 1228.3711 -48.5312 -1855.4644 0.0000 11373.5963 7170.1460 32913.2066 298.1475 25743.0606 32976.5736 298.6823 PRESSURE: 257400 0 0 0 0 0 0 0 0 0 GPRESSURE: 257400 0 0 0 0 0 0 0 0 0 PRESSAVG: 257400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257400 0 0 0 0 0 0 0 0 0 ENERGY: 257400 3689.7667 6074.7768 5182.1529 1258.7114 -47.0862 -1870.3768 0.0000 11368.8223 7289.6338 32946.4009 303.1161 25656.7672 33012.4054 298.2543 PRESSURE: 257500 0 0 0 0 0 0 0 0 0 GPRESSURE: 257500 0 0 0 0 0 0 0 0 0 PRESSAVG: 257500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257500 0 0 0 0 0 0 0 0 0 ENERGY: 257500 3731.2808 6052.7722 5186.3341 1198.5731 -47.0936 -1850.9232 0.0000 11374.3944 7171.4393 32816.7772 298.2013 25645.3379 32881.8993 299.2579 PRESSURE: 257600 0 0 0 0 0 0 0 0 0 GPRESSURE: 257600 0 0 0 0 0 0 0 0 0 PRESSAVG: 257600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257600 0 0 0 0 0 0 0 0 0 ENERGY: 257600 3706.4039 5972.4977 5185.3517 1218.1334 -46.0058 -1768.7756 0.0000 11371.7632 7167.3503 32806.7188 298.0313 25639.3685 32863.5492 297.4655 PRESSURE: 257700 0 0 0 0 0 0 0 0 0 GPRESSURE: 257700 0 0 0 0 0 0 0 0 0 PRESSAVG: 257700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257700 0 0 0 0 0 0 0 0 0 ENERGY: 257700 3694.0634 5978.7174 5159.6627 1265.5650 -45.7361 -1837.0653 0.0000 11375.5913 7261.1389 32851.9373 301.9312 25590.7984 32918.8675 297.9783 PRESSURE: 257800 0 0 0 0 0 0 0 0 0 GPRESSURE: 257800 0 0 0 0 0 0 0 0 0 PRESSAVG: 257800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257800 0 0 0 0 0 0 0 0 0 ENERGY: 257800 3748.1228 6111.3683 5193.4704 1229.5572 -45.0387 -1848.2618 0.0000 11388.1560 7033.2166 32810.5908 292.4538 25777.3742 32874.0169 297.2322 PRESSURE: 257900 0 0 0 0 0 0 0 0 0 GPRESSURE: 257900 0 0 0 0 0 0 0 0 0 PRESSAVG: 257900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257900 0 0 0 0 0 0 0 0 0 ENERGY: 257900 3646.7278 6112.1774 5167.3226 1215.3133 -43.6512 -1821.8194 0.0000 11393.9906 7188.5367 32858.5978 298.9123 25670.0611 32919.5960 296.6445 PRESSURE: 258000 0 0 0 0 0 0 0 0 0 GPRESSURE: 258000 0 0 0 0 0 0 0 0 0 PRESSAVG: 258000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258000 0 0 0 0 0 0 0 0 0 TIMING: 258000 CPU: 4941.17, 0.0191271/step Wall: 4964.18, 0.0191931/step, 1.30086 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 258000 3672.0587 6105.8115 5172.5083 1201.1522 -45.0846 -1756.5378 0.0000 11388.6711 7147.2139 32885.7933 297.1940 25738.5794 32945.6370 298.3308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 258000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 258000 WRITING COORDINATES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 258100 0 0 0 0 0 0 0 0 0 GPRESSURE: 258100 0 0 0 0 0 0 0 0 0 PRESSAVG: 258100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258100 0 0 0 0 0 0 0 0 0 ENERGY: 258100 3663.6499 6003.3130 5194.7439 1225.3420 -43.6513 -1757.8309 0.0000 11380.0069 7096.5676 32762.1411 295.0880 25665.5735 32826.7054 297.6364 PRESSURE: 258200 0 0 0 0 0 0 0 0 0 GPRESSURE: 258200 0 0 0 0 0 0 0 0 0 PRESSAVG: 258200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258200 0 0 0 0 0 0 0 0 0 ENERGY: 258200 3798.9812 6054.6232 5187.0398 1249.8344 -43.8978 -1851.9368 0.0000 11382.7068 6974.6976 32752.0483 290.0205 25777.3506 32815.7643 295.5363 PRESSURE: 258300 0 0 0 0 0 0 0 0 0 GPRESSURE: 258300 0 0 0 0 0 0 0 0 0 PRESSAVG: 258300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258300 0 0 0 0 0 0 0 0 0 ENERGY: 258300 3661.3982 5979.4184 5228.3619 1248.7253 -44.9269 -1851.6676 0.0000 11382.2008 7157.1074 32760.6174 297.6054 25603.5100 32827.9430 296.5610 PRESSURE: 258400 0 0 0 0 0 0 0 0 0 GPRESSURE: 258400 0 0 0 0 0 0 0 0 0 PRESSAVG: 258400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258400 0 0 0 0 0 0 0 0 0 ENERGY: 258400 3673.2645 6010.4251 5230.5995 1183.7378 -45.3285 -1757.4378 0.0000 11376.6572 7099.4958 32771.4136 295.2098 25671.9178 32836.3646 296.3778 PRESSURE: 258500 0 0 0 0 0 0 0 0 0 GPRESSURE: 258500 0 0 0 0 0 0 0 0 0 PRESSAVG: 258500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258500 0 0 0 0 0 0 0 0 0 ENERGY: 258500 3685.1333 6008.9488 5224.5200 1203.9477 -46.7162 -1812.1372 0.0000 11377.2028 7138.4269 32779.3261 296.8286 25640.8992 32842.9322 296.2441 PRESSURE: 258600 0 0 0 0 0 0 0 0 0 GPRESSURE: 258600 0 0 0 0 0 0 0 0 0 PRESSAVG: 258600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258600 0 0 0 0 0 0 0 0 0 ENERGY: 258600 3719.0217 6125.5227 5172.5544 1219.7679 -46.1497 -1803.1263 0.0000 11373.2738 7046.4184 32807.2827 293.0027 25760.8644 32863.9852 297.2843 PRESSURE: 258700 0 0 0 0 0 0 0 0 0 GPRESSURE: 258700 0 0 0 0 0 0 0 0 0 PRESSAVG: 258700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258700 0 0 0 0 0 0 0 0 0 ENERGY: 258700 3676.1548 6109.3111 5135.0513 1182.4091 -44.4436 -1821.7118 0.0000 11370.7286 7170.7293 32778.2288 298.1718 25607.4995 32843.9648 296.3755 PRESSURE: 258800 0 0 0 0 0 0 0 0 0 GPRESSURE: 258800 0 0 0 0 0 0 0 0 0 PRESSAVG: 258800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258800 0 0 0 0 0 0 0 0 0 ENERGY: 258800 3708.2278 6010.1767 5174.0999 1233.9311 -46.2715 -1784.3024 0.0000 11368.4160 7090.1265 32754.4041 294.8202 25664.2776 32813.1058 296.0995 PRESSURE: 258900 0 0 0 0 0 0 0 0 0 GPRESSURE: 258900 0 0 0 0 0 0 0 0 0 PRESSAVG: 258900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258900 0 0 0 0 0 0 0 0 0 ENERGY: 258900 3717.4473 6056.1990 5178.6703 1203.6674 -46.5678 -1764.3994 0.0000 11367.0687 7063.3742 32775.4597 293.7078 25712.0855 32830.9324 296.0925 PRESSURE: 259000 0 0 0 0 0 0 0 0 0 GPRESSURE: 259000 0 0 0 0 0 0 0 0 0 PRESSAVG: 259000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259000 0 0 0 0 0 0 0 0 0 TIMING: 259000 CPU: 4960.29, 0.0191185/step Wall: 4983.41, 0.019231/step, 1.29809 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 259000 3676.3386 5960.1345 5188.6449 1235.5047 -47.4084 -1787.4024 0.0000 11359.1463 7182.1076 32767.0658 298.6449 25584.9582 32831.5180 296.6364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 259000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 259000 WRITING COORDINATES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 259100 0 0 0 0 0 0 0 0 0 GPRESSURE: 259100 0 0 0 0 0 0 0 0 0 PRESSAVG: 259100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259100 0 0 0 0 0 0 0 0 0 ENERGY: 259100 3720.1090 6057.8441 5167.0966 1226.4329 -46.6244 -1768.1082 0.0000 11354.5152 7136.2029 32847.4680 296.7361 25711.2652 32905.4826 296.4295 PRESSURE: 259200 0 0 0 0 0 0 0 0 0 GPRESSURE: 259200 0 0 0 0 0 0 0 0 0 PRESSAVG: 259200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259200 0 0 0 0 0 0 0 0 0 ENERGY: 259200 3692.6838 6075.4923 5169.6839 1210.1308 -46.1163 -1733.6978 0.0000 11366.6377 7080.3491 32815.1635 294.4136 25734.8144 32876.1915 298.0232 PRESSURE: 259300 0 0 0 0 0 0 0 0 0 GPRESSURE: 259300 0 0 0 0 0 0 0 0 0 PRESSAVG: 259300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259300 0 0 0 0 0 0 0 0 0 ENERGY: 259300 3668.3197 6061.5191 5179.5027 1224.4001 -45.1705 -1788.3807 0.0000 11383.9239 7089.9360 32774.0504 294.8123 25684.1144 32836.9426 295.5969 PRESSURE: 259400 0 0 0 0 0 0 0 0 0 GPRESSURE: 259400 0 0 0 0 0 0 0 0 0 PRESSAVG: 259400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259400 0 0 0 0 0 0 0 0 0 ENERGY: 259400 3739.5516 5996.5988 5199.3653 1234.8888 -46.1463 -1776.3079 0.0000 11380.5929 7141.8112 32870.3544 296.9693 25728.5433 32928.9982 296.1475 PRESSURE: 259500 0 0 0 0 0 0 0 0 0 GPRESSURE: 259500 0 0 0 0 0 0 0 0 0 PRESSAVG: 259500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259500 0 0 0 0 0 0 0 0 0 ENERGY: 259500 3723.4944 6070.6577 5142.8626 1230.4512 -43.2352 -1756.3070 0.0000 11369.4497 7209.3388 32946.7121 299.7773 25737.3733 33015.0928 298.5813 PRESSURE: 259600 0 0 0 0 0 0 0 0 0 GPRESSURE: 259600 0 0 0 0 0 0 0 0 0 PRESSAVG: 259600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259600 0 0 0 0 0 0 0 0 0 ENERGY: 259600 3684.7817 6149.5603 5175.4291 1222.9750 -44.8372 -1764.4341 0.0000 11362.2830 7225.8209 33011.5788 300.4626 25785.7579 33069.4492 301.0844 PRESSURE: 259700 0 0 0 0 0 0 0 0 0 GPRESSURE: 259700 0 0 0 0 0 0 0 0 0 PRESSAVG: 259700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259700 0 0 0 0 0 0 0 0 0 ENERGY: 259700 3776.6828 6092.1326 5152.7960 1214.7307 -45.0332 -1777.5434 0.0000 11362.4725 7258.7992 33035.0373 301.8339 25776.2381 33096.7304 301.8227 PRESSURE: 259800 0 0 0 0 0 0 0 0 0 GPRESSURE: 259800 0 0 0 0 0 0 0 0 0 PRESSAVG: 259800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259800 0 0 0 0 0 0 0 0 0 ENERGY: 259800 3777.4850 6105.8744 5179.3276 1189.2282 -44.3245 -1768.2374 0.0000 11364.9875 7197.5574 33001.8982 299.2874 25804.3408 33061.6793 301.3667 PRESSURE: 259900 0 0 0 0 0 0 0 0 0 GPRESSURE: 259900 0 0 0 0 0 0 0 0 0 PRESSAVG: 259900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259900 0 0 0 0 0 0 0 0 0 ENERGY: 259900 3641.7119 6101.4521 5168.5476 1261.0526 -44.5414 -1819.2792 0.0000 11360.6343 7227.1359 32896.7138 300.5173 25669.5779 32961.2899 299.4953 PRESSURE: 260000 0 0 0 0 0 0 0 0 0 GPRESSURE: 260000 0 0 0 0 0 0 0 0 0 PRESSAVG: 260000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260000 0 0 0 0 0 0 0 0 0 TIMING: 260000 CPU: 4979.39, 0.0190986/step Wall: 5002.58, 0.0191687/step, 1.28856 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260000 3758.7304 5992.8492 5183.8667 1218.9332 -44.8172 -1825.0617 0.0000 11375.4185 7144.2647 32804.1838 297.0714 25659.9191 32864.3018 297.5100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 260100 0 0 0 0 0 0 0 0 0 GPRESSURE: 260100 0 0 0 0 0 0 0 0 0 PRESSAVG: 260100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260100 0 0 0 0 0 0 0 0 0 ENERGY: 260100 3709.4295 6011.5909 5171.6163 1224.4939 -43.7000 -1808.0792 0.0000 11371.0576 7137.4006 32773.8094 296.7859 25636.4089 32838.9197 296.5065 PRESSURE: 260200 0 0 0 0 0 0 0 0 0 GPRESSURE: 260200 0 0 0 0 0 0 0 0 0 PRESSAVG: 260200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260200 0 0 0 0 0 0 0 0 0 ENERGY: 260200 3636.7149 6027.3547 5190.4703 1245.2841 -44.6295 -1750.4266 0.0000 11370.2380 7134.9682 32809.9743 296.6848 25675.0060 32870.7884 295.9860 LDB: ============= START OF LOAD BALANCING ============== 5008.46 LDB: ============== END OF LOAD BALANCING =============== 5008.46 LDB: =============== DONE WITH MIGRATION ================ 5008.46 PRESSURE: 260300 0 0 0 0 0 0 0 0 0 GPRESSURE: 260300 0 0 0 0 0 0 0 0 0 PRESSAVG: 260300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260300 0 0 0 0 0 0 0 0 0 ENERGY: 260300 3704.8473 6059.6168 5165.9700 1226.5718 -45.5548 -1761.5094 0.0000 11367.3232 7079.6424 32796.9072 294.3842 25717.2648 32858.1650 296.4006 LDB: ============= START OF LOAD BALANCING ============== 5010.39 LDB: ============== END OF LOAD BALANCING =============== 5010.39 LDB: =============== DONE WITH MIGRATION ================ 5010.4 PRESSURE: 260400 0 0 0 0 0 0 0 0 0 GPRESSURE: 260400 0 0 0 0 0 0 0 0 0 PRESSAVG: 260400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260400 0 0 0 0 0 0 0 0 0 ENERGY: 260400 3785.1918 5996.6058 5135.7013 1225.5279 -43.3886 -1766.3873 0.0000 11360.8066 7150.2531 32844.3106 297.3204 25694.0575 32914.0679 296.1810 PRESSURE: 260500 0 0 0 0 0 0 0 0 0 GPRESSURE: 260500 0 0 0 0 0 0 0 0 0 PRESSAVG: 260500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260500 0 0 0 0 0 0 0 0 0 ENERGY: 260500 3810.4478 6104.2366 5178.4835 1239.4375 -42.6174 -1787.6643 0.0000 11358.9134 7060.5768 32921.8139 293.5915 25861.2372 32986.0741 298.9947 PRESSURE: 260600 0 0 0 0 0 0 0 0 0 GPRESSURE: 260600 0 0 0 0 0 0 0 0 0 PRESSAVG: 260600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260600 0 0 0 0 0 0 0 0 0 ENERGY: 260600 3711.9195 6114.7724 5128.8645 1198.8054 -40.6872 -1751.4661 0.0000 11354.1242 7161.6929 32878.0255 297.7961 25716.3326 32942.7837 299.4117 PRESSURE: 260700 0 0 0 0 0 0 0 0 0 GPRESSURE: 260700 0 0 0 0 0 0 0 0 0 PRESSAVG: 260700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260700 0 0 0 0 0 0 0 0 0 ENERGY: 260700 3698.3131 6078.2147 5171.5350 1197.2752 -42.3704 -1732.7680 0.0000 11361.5380 7218.3435 32950.0810 300.1517 25731.7375 33010.9359 298.5482 PRESSURE: 260800 0 0 0 0 0 0 0 0 0 GPRESSURE: 260800 0 0 0 0 0 0 0 0 0 PRESSAVG: 260800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260800 0 0 0 0 0 0 0 0 0 ENERGY: 260800 3738.7455 6084.0470 5194.9007 1264.8079 -44.4862 -1797.9631 0.0000 11370.2322 7196.0733 33006.3575 299.2257 25810.2841 33070.6594 299.5926 PRESSURE: 260900 0 0 0 0 0 0 0 0 0 GPRESSURE: 260900 0 0 0 0 0 0 0 0 0 PRESSAVG: 260900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260900 0 0 0 0 0 0 0 0 0 ENERGY: 260900 3780.3815 6129.6106 5169.3043 1259.0520 -45.5651 -1788.9256 0.0000 11373.5907 7196.1094 33073.5577 299.2272 25877.4484 33133.7460 300.4076 PRESSURE: 261000 0 0 0 0 0 0 0 0 0 GPRESSURE: 261000 0 0 0 0 0 0 0 0 0 PRESSAVG: 261000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261000 0 0 0 0 0 0 0 0 0 TIMING: 261000 CPU: 4998.5, 0.0191098/step Wall: 5021.77, 0.0191852/step, 1.28434 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 261000 3782.5268 6117.8757 5176.6173 1219.9513 -45.4183 -1786.4652 0.0000 11381.8602 7287.4087 33134.3564 303.0235 25846.9477 33196.6211 301.8289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 261000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 261000 WRITING COORDINATES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 261100 0 0 0 0 0 0 0 0 0 GPRESSURE: 261100 0 0 0 0 0 0 0 0 0 PRESSAVG: 261100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261100 0 0 0 0 0 0 0 0 0 ENERGY: 261100 3682.1881 6084.2201 5182.8347 1245.1080 -45.1555 -1767.4128 0.0000 11376.9165 7296.1955 33054.8947 303.3889 25758.6992 33117.3557 301.6949 PRESSURE: 261200 0 0 0 0 0 0 0 0 0 GPRESSURE: 261200 0 0 0 0 0 0 0 0 0 PRESSAVG: 261200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261200 0 0 0 0 0 0 0 0 0 ENERGY: 261200 3703.9746 6040.2832 5177.4381 1269.3040 -45.6729 -1778.5750 0.0000 11374.7288 7276.6581 33018.1389 302.5765 25741.4808 33082.1518 301.5606 PRESSURE: 261300 0 0 0 0 0 0 0 0 0 GPRESSURE: 261300 0 0 0 0 0 0 0 0 0 PRESSAVG: 261300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261300 0 0 0 0 0 0 0 0 0 ENERGY: 261300 3733.1313 6038.3361 5236.5949 1270.5028 -45.5732 -1764.5577 0.0000 11374.6840 7136.6982 32979.8165 296.7567 25843.1183 33037.8279 300.3071 PRESSURE: 261400 0 0 0 0 0 0 0 0 0 GPRESSURE: 261400 0 0 0 0 0 0 0 0 0 PRESSAVG: 261400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261400 0 0 0 0 0 0 0 0 0 ENERGY: 261400 3777.4097 6118.4954 5178.3908 1207.1481 -44.5183 -1860.9156 0.0000 11383.5250 7267.7922 33027.3273 302.2079 25759.5351 33085.0106 300.4389 PRESSURE: 261500 0 0 0 0 0 0 0 0 0 GPRESSURE: 261500 0 0 0 0 0 0 0 0 0 PRESSAVG: 261500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261500 0 0 0 0 0 0 0 0 0 ENERGY: 261500 3663.9255 6016.5516 5157.8124 1225.4505 -44.7048 -1694.1730 0.0000 11375.5797 7180.0924 32880.5342 298.5611 25700.4418 32937.7352 299.2755 PRESSURE: 261600 0 0 0 0 0 0 0 0 0 GPRESSURE: 261600 0 0 0 0 0 0 0 0 0 PRESSAVG: 261600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261600 0 0 0 0 0 0 0 0 0 ENERGY: 261600 3645.5983 6031.6042 5166.5554 1178.7530 -44.5099 -1801.7156 0.0000 11383.0026 7224.0512 32783.3391 300.3890 25559.2880 32837.8686 296.5505 PRESSURE: 261700 0 0 0 0 0 0 0 0 0 GPRESSURE: 261700 0 0 0 0 0 0 0 0 0 PRESSAVG: 261700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261700 0 0 0 0 0 0 0 0 0 ENERGY: 261700 3706.9925 6044.7955 5185.0785 1261.0744 -44.5976 -1826.5589 0.0000 11385.6462 7217.1199 32929.5504 300.1008 25712.4305 32989.0609 298.3773 PRESSURE: 261800 0 0 0 0 0 0 0 0 0 GPRESSURE: 261800 0 0 0 0 0 0 0 0 0 PRESSAVG: 261800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261800 0 0 0 0 0 0 0 0 0 ENERGY: 261800 3678.7007 6094.4895 5157.5547 1259.0923 -44.9179 -1770.7409 0.0000 11397.6200 7163.6864 32935.4848 297.8789 25771.7983 32996.8451 299.1358 PRESSURE: 261900 0 0 0 0 0 0 0 0 0 GPRESSURE: 261900 0 0 0 0 0 0 0 0 0 PRESSAVG: 261900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261900 0 0 0 0 0 0 0 0 0 ENERGY: 261900 3713.8372 5969.7492 5192.3642 1226.1246 -44.8446 -1760.9325 0.0000 11392.1077 7199.7160 32888.1218 299.3771 25688.4058 32948.6310 297.6701 PRESSURE: 262000 0 0 0 0 0 0 0 0 0 GPRESSURE: 262000 0 0 0 0 0 0 0 0 0 PRESSAVG: 262000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262000 0 0 0 0 0 0 0 0 0 TIMING: 262000 CPU: 5017.6, 0.0191058/step Wall: 5040.97, 0.0192083/step, 1.28055 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 262000 3670.2913 6134.4198 5153.6813 1189.9424 -43.3608 -1804.0549 0.0000 11392.7769 7199.6181 32893.3140 299.3730 25693.6959 32961.5500 298.6397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 262000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 262000 WRITING COORDINATES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 262100 0 0 0 0 0 0 0 0 0 GPRESSURE: 262100 0 0 0 0 0 0 0 0 0 PRESSAVG: 262100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262100 0 0 0 0 0 0 0 0 0 ENERGY: 262100 3646.5997 6109.7867 5101.5950 1251.3933 -43.8391 -1762.7911 0.0000 11393.6898 7114.3911 32810.8253 295.8292 25696.4342 32872.2108 297.0933 PRESSURE: 262200 0 0 0 0 0 0 0 0 0 GPRESSURE: 262200 0 0 0 0 0 0 0 0 0 PRESSAVG: 262200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262200 0 0 0 0 0 0 0 0 0 ENERGY: 262200 3697.2490 6008.5009 5181.7864 1223.5857 -41.4927 -1844.1663 0.0000 11381.0568 7179.7955 32786.3151 298.5488 25606.5196 32847.8010 297.0466 PRESSURE: 262300 0 0 0 0 0 0 0 0 0 GPRESSURE: 262300 0 0 0 0 0 0 0 0 0 PRESSAVG: 262300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262300 0 0 0 0 0 0 0 0 0 ENERGY: 262300 3727.8589 6003.1642 5127.3148 1226.8758 -41.7322 -1787.4637 0.0000 11374.6520 7179.2854 32809.9554 298.5276 25630.6700 32872.2075 297.0063 PRESSURE: 262400 0 0 0 0 0 0 0 0 0 GPRESSURE: 262400 0 0 0 0 0 0 0 0 0 PRESSAVG: 262400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262400 0 0 0 0 0 0 0 0 0 ENERGY: 262400 3731.7657 5936.2070 5125.6637 1246.1514 -41.4851 -1749.8817 0.0000 11375.4517 7147.7319 32771.6046 297.2155 25623.8727 32831.9473 296.4248 PRESSURE: 262500 0 0 0 0 0 0 0 0 0 GPRESSURE: 262500 0 0 0 0 0 0 0 0 0 PRESSAVG: 262500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262500 0 0 0 0 0 0 0 0 0 ENERGY: 262500 3675.8039 6002.2175 5145.9782 1191.4302 -41.6205 -1795.0508 0.0000 11375.7875 7186.5752 32741.1212 298.8307 25554.5460 32806.9062 295.3953 PRESSURE: 262600 0 0 0 0 0 0 0 0 0 GPRESSURE: 262600 0 0 0 0 0 0 0 0 0 PRESSAVG: 262600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262600 0 0 0 0 0 0 0 0 0 ENERGY: 262600 3711.6706 5965.0060 5160.9439 1217.3923 -41.7922 -1753.4493 0.0000 11378.5725 7084.5318 32722.8756 294.5876 25638.3439 32787.5201 295.7656 PRESSURE: 262700 0 0 0 0 0 0 0 0 0 GPRESSURE: 262700 0 0 0 0 0 0 0 0 0 PRESSAVG: 262700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262700 0 0 0 0 0 0 0 0 0 ENERGY: 262700 3773.3752 6028.9226 5125.2144 1235.8755 -44.5292 -1815.0460 0.0000 11391.9422 7128.8669 32824.6216 296.4311 25695.7547 32884.0688 296.0519 PRESSURE: 262800 0 0 0 0 0 0 0 0 0 GPRESSURE: 262800 0 0 0 0 0 0 0 0 0 PRESSAVG: 262800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262800 0 0 0 0 0 0 0 0 0 ENERGY: 262800 3749.2914 6031.3484 5175.7857 1242.5672 -44.0934 -1857.0767 0.0000 11395.1176 7070.8969 32763.8371 294.0206 25692.9401 32825.7559 295.5136 PRESSURE: 262900 0 0 0 0 0 0 0 0 0 GPRESSURE: 262900 0 0 0 0 0 0 0 0 0 PRESSAVG: 262900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262900 0 0 0 0 0 0 0 0 0 ENERGY: 262900 3722.2184 6010.0512 5147.7334 1267.7990 -44.2552 -1837.4528 0.0000 11395.9374 7104.4723 32766.5038 295.4167 25662.0315 32825.5056 295.9144 PRESSURE: 263000 0 0 0 0 0 0 0 0 0 GPRESSURE: 263000 0 0 0 0 0 0 0 0 0 PRESSAVG: 263000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263000 0 0 0 0 0 0 0 0 0 TIMING: 263000 CPU: 5036.66, 0.0190517/step Wall: 5060.12, 0.0191497/step, 1.27133 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 263000 3732.0237 5985.4436 5180.2081 1211.9433 -44.6416 -1778.4313 0.0000 11378.4088 7125.3968 32790.3514 296.2868 25664.9546 32847.6601 295.1256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 263000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 263000 WRITING COORDINATES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 263100 0 0 0 0 0 0 0 0 0 GPRESSURE: 263100 0 0 0 0 0 0 0 0 0 PRESSAVG: 263100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263100 0 0 0 0 0 0 0 0 0 ENERGY: 263100 3735.6965 6004.2855 5138.4341 1242.6679 -43.3136 -1780.9655 0.0000 11377.6108 7160.1832 32834.5989 297.7333 25674.4157 32899.2676 296.9191 PRESSURE: 263200 0 0 0 0 0 0 0 0 0 GPRESSURE: 263200 0 0 0 0 0 0 0 0 0 PRESSAVG: 263200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263200 0 0 0 0 0 0 0 0 0 ENERGY: 263200 3696.0413 6064.2065 5194.8633 1232.3910 -43.5425 -1895.9187 0.0000 11384.7750 7151.3711 32784.1870 297.3669 25632.8160 32843.5818 296.6114 PRESSURE: 263300 0 0 0 0 0 0 0 0 0 GPRESSURE: 263300 0 0 0 0 0 0 0 0 0 PRESSAVG: 263300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263300 0 0 0 0 0 0 0 0 0 ENERGY: 263300 3636.5123 6022.7492 5171.7522 1248.4147 -43.3624 -1814.1174 0.0000 11385.3778 7169.6476 32776.9741 298.1268 25607.3264 32842.1791 295.3942 PRESSURE: 263400 0 0 0 0 0 0 0 0 0 GPRESSURE: 263400 0 0 0 0 0 0 0 0 0 PRESSAVG: 263400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263400 0 0 0 0 0 0 0 0 0 ENERGY: 263400 3709.9416 5913.9379 5183.8535 1242.0540 -41.8111 -1806.1132 0.0000 11387.1836 7250.7075 32839.7539 301.4974 25589.0464 32901.3553 297.3203 PRESSURE: 263500 0 0 0 0 0 0 0 0 0 GPRESSURE: 263500 0 0 0 0 0 0 0 0 0 PRESSAVG: 263500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263500 0 0 0 0 0 0 0 0 0 ENERGY: 263500 3700.8825 6030.5012 5190.4111 1198.9752 -43.1572 -1751.7530 0.0000 11379.0330 7192.5215 32897.4142 299.0780 25704.8928 32965.3689 297.8841 PRESSURE: 263600 0 0 0 0 0 0 0 0 0 GPRESSURE: 263600 0 0 0 0 0 0 0 0 0 PRESSAVG: 263600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263600 0 0 0 0 0 0 0 0 0 ENERGY: 263600 3682.6783 6151.1515 5221.2885 1245.2621 -43.8766 -1818.9332 0.0000 11378.8914 7160.7072 32977.1693 297.7551 25816.4621 33038.7131 299.0577 PRESSURE: 263700 0 0 0 0 0 0 0 0 0 GPRESSURE: 263700 0 0 0 0 0 0 0 0 0 PRESSAVG: 263700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263700 0 0 0 0 0 0 0 0 0 ENERGY: 263700 3738.5757 6009.9742 5154.2103 1220.4317 -43.1911 -1743.8296 0.0000 11381.5338 7245.6858 32963.3908 301.2886 25717.7050 33022.9487 300.1797 PRESSURE: 263800 0 0 0 0 0 0 0 0 0 GPRESSURE: 263800 0 0 0 0 0 0 0 0 0 PRESSAVG: 263800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263800 0 0 0 0 0 0 0 0 0 ENERGY: 263800 3759.5198 6092.4451 5178.0826 1214.8541 -42.2726 -1811.7803 0.0000 11386.1988 7114.9558 32892.0033 295.8526 25777.0475 32947.6085 298.4825 PRESSURE: 263900 0 0 0 0 0 0 0 0 0 GPRESSURE: 263900 0 0 0 0 0 0 0 0 0 PRESSAVG: 263900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263900 0 0 0 0 0 0 0 0 0 ENERGY: 263900 3685.1720 6058.3712 5142.7058 1260.3045 -43.8863 -1724.0674 0.0000 11396.3752 7125.8128 32900.7877 296.3041 25774.9749 32966.1214 298.9272 PRESSURE: 264000 0 0 0 0 0 0 0 0 0 GPRESSURE: 264000 0 0 0 0 0 0 0 0 0 PRESSAVG: 264000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264000 0 0 0 0 0 0 0 0 0 TIMING: 264000 CPU: 5055.7, 0.0190483/step Wall: 5079.25, 0.0191236/step, 1.26428 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 264000 3714.6746 6087.8776 5174.8995 1236.8384 -44.3835 -1799.7931 0.0000 11393.8513 7262.7462 33026.7111 301.9980 25763.9649 33091.0778 299.1230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 264000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 264000 WRITING COORDINATES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 264100 0 0 0 0 0 0 0 0 0 GPRESSURE: 264100 0 0 0 0 0 0 0 0 0 PRESSAVG: 264100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264100 0 0 0 0 0 0 0 0 0 ENERGY: 264100 3668.5499 5979.6334 5172.5747 1256.7765 -43.7752 -1766.7449 0.0000 11383.6422 7213.7685 32864.4250 299.9614 25650.6565 32926.7438 299.2036 PRESSURE: 264200 0 0 0 0 0 0 0 0 0 GPRESSURE: 264200 0 0 0 0 0 0 0 0 0 PRESSAVG: 264200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264200 0 0 0 0 0 0 0 0 0 ENERGY: 264200 3704.8753 5955.0643 5195.1576 1244.5270 -42.5360 -1800.3764 0.0000 11387.5496 7176.5988 32820.8601 298.4159 25644.2613 32883.4988 298.7481 LDB: ============= START OF LOAD BALANCING ============== 5085.13 LDB: ============== END OF LOAD BALANCING =============== 5085.13 LDB: =============== DONE WITH MIGRATION ================ 5085.13 PRESSURE: 264300 0 0 0 0 0 0 0 0 0 GPRESSURE: 264300 0 0 0 0 0 0 0 0 0 PRESSAVG: 264300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264300 0 0 0 0 0 0 0 0 0 ENERGY: 264300 3748.4637 6093.2373 5171.9424 1203.6190 -45.0068 -1850.1619 0.0000 11383.5373 7127.2835 32832.9145 296.3652 25705.6309 32892.4492 297.7109 LDB: ============= START OF LOAD BALANCING ============== 5087.07 LDB: ============== END OF LOAD BALANCING =============== 5087.07 LDB: =============== DONE WITH MIGRATION ================ 5087.07 PRESSURE: 264400 0 0 0 0 0 0 0 0 0 GPRESSURE: 264400 0 0 0 0 0 0 0 0 0 PRESSAVG: 264400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264400 0 0 0 0 0 0 0 0 0 ENERGY: 264400 3738.8170 6102.9553 5099.9016 1188.8045 -43.6236 -1866.1286 0.0000 11378.3528 7231.8841 32830.9630 300.7147 25599.0789 32898.0543 298.6781 PRESSURE: 264500 0 0 0 0 0 0 0 0 0 GPRESSURE: 264500 0 0 0 0 0 0 0 0 0 PRESSAVG: 264500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264500 0 0 0 0 0 0 0 0 0 ENERGY: 264500 3793.5167 5946.8881 5153.5540 1189.0189 -44.1010 -1780.6028 0.0000 11375.7707 7131.0310 32765.0755 296.5211 25634.0446 32827.7823 297.4187 PRESSURE: 264600 0 0 0 0 0 0 0 0 0 GPRESSURE: 264600 0 0 0 0 0 0 0 0 0 PRESSAVG: 264600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264600 0 0 0 0 0 0 0 0 0 ENERGY: 264600 3731.9311 6141.9440 5117.3129 1199.6582 -43.9653 -1777.8106 0.0000 11384.3726 7168.3756 32921.8186 298.0739 25753.4430 32979.5694 298.3244 PRESSURE: 264700 0 0 0 0 0 0 0 0 0 GPRESSURE: 264700 0 0 0 0 0 0 0 0 0 PRESSAVG: 264700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264700 0 0 0 0 0 0 0 0 0 ENERGY: 264700 3762.6769 6018.0762 5114.2087 1245.8512 -43.9955 -1754.9572 0.0000 11383.8279 7245.5803 32971.2683 301.2842 25725.6880 33032.3668 300.2333 PRESSURE: 264800 0 0 0 0 0 0 0 0 0 GPRESSURE: 264800 0 0 0 0 0 0 0 0 0 PRESSAVG: 264800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264800 0 0 0 0 0 0 0 0 0 ENERGY: 264800 3758.3886 6073.1434 5198.4844 1196.8123 -42.3328 -1798.4644 0.0000 11382.0178 7170.7362 32938.7855 298.1721 25768.0493 32999.6816 301.0092 PRESSURE: 264900 0 0 0 0 0 0 0 0 0 GPRESSURE: 264900 0 0 0 0 0 0 0 0 0 PRESSAVG: 264900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264900 0 0 0 0 0 0 0 0 0 ENERGY: 264900 3672.2037 6028.6887 5180.6483 1227.6766 -42.4299 -1770.9844 0.0000 11385.2822 7303.2750 32984.3602 303.6833 25681.0852 33045.2114 300.7987 PRESSURE: 265000 0 0 0 0 0 0 0 0 0 GPRESSURE: 265000 0 0 0 0 0 0 0 0 0 PRESSAVG: 265000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265000 0 0 0 0 0 0 0 0 0 TIMING: 265000 CPU: 5074.82, 0.0191165/step Wall: 5098.44, 0.0191926/step, 1.26351 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 265000 3681.8798 6103.2709 5131.3545 1230.0676 -45.0802 -1768.1291 0.0000 11388.5728 7239.0540 32960.9902 301.0129 25721.9362 33022.6332 299.7161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 265100 0 0 0 0 0 0 0 0 0 GPRESSURE: 265100 0 0 0 0 0 0 0 0 0 PRESSAVG: 265100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265100 0 0 0 0 0 0 0 0 0 ENERGY: 265100 3781.3153 6023.0672 5157.9101 1233.6410 -43.6767 -1807.1215 0.0000 11386.2351 7166.7298 32898.1002 298.0055 25731.3705 32958.2102 299.3133 PRESSURE: 265200 0 0 0 0 0 0 0 0 0 GPRESSURE: 265200 0 0 0 0 0 0 0 0 0 PRESSAVG: 265200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265200 0 0 0 0 0 0 0 0 0 ENERGY: 265200 3683.5754 6062.6581 5164.0913 1209.3527 -46.7514 -1825.1764 0.0000 11380.0971 7203.7956 32831.6423 299.5468 25627.8467 32895.2239 298.5414 PRESSURE: 265300 0 0 0 0 0 0 0 0 0 GPRESSURE: 265300 0 0 0 0 0 0 0 0 0 PRESSAVG: 265300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265300 0 0 0 0 0 0 0 0 0 ENERGY: 265300 3728.1813 5980.2329 5207.7794 1235.0813 -45.4649 -1789.5618 0.0000 11376.8475 7184.1873 32877.2831 298.7314 25693.0958 32940.8820 297.1182 PRESSURE: 265400 0 0 0 0 0 0 0 0 0 GPRESSURE: 265400 0 0 0 0 0 0 0 0 0 PRESSAVG: 265400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265400 0 0 0 0 0 0 0 0 0 ENERGY: 265400 3739.9615 5937.8479 5149.4872 1291.0172 -44.3080 -1707.8700 0.0000 11381.2290 7151.2508 32898.6156 297.3618 25747.3649 32959.2909 298.9739 PRESSURE: 265500 0 0 0 0 0 0 0 0 0 GPRESSURE: 265500 0 0 0 0 0 0 0 0 0 PRESSAVG: 265500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265500 0 0 0 0 0 0 0 0 0 ENERGY: 265500 3714.9861 5966.7641 5178.9975 1250.5114 -45.0945 -1805.5528 0.0000 11392.7682 7216.6750 32870.0550 300.0823 25653.3801 32933.4326 297.4053 PRESSURE: 265600 0 0 0 0 0 0 0 0 0 GPRESSURE: 265600 0 0 0 0 0 0 0 0 0 PRESSAVG: 265600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265600 0 0 0 0 0 0 0 0 0 ENERGY: 265600 3708.1273 6037.2957 5161.9479 1229.5142 -45.6388 -1774.2333 0.0000 11393.4707 7212.8254 32923.3091 299.9222 25710.4837 32980.7092 298.8789 PRESSURE: 265700 0 0 0 0 0 0 0 0 0 GPRESSURE: 265700 0 0 0 0 0 0 0 0 0 PRESSAVG: 265700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265700 0 0 0 0 0 0 0 0 0 ENERGY: 265700 3741.0874 6106.6082 5124.5026 1233.2665 -46.0232 -1781.5340 0.0000 11391.1481 7203.5647 32972.6202 299.5372 25769.0555 33031.2610 300.0465 PRESSURE: 265800 0 0 0 0 0 0 0 0 0 GPRESSURE: 265800 0 0 0 0 0 0 0 0 0 PRESSAVG: 265800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265800 0 0 0 0 0 0 0 0 0 ENERGY: 265800 3772.9678 6044.0922 5156.5067 1239.4142 -45.7038 -1772.8572 0.0000 11389.6718 7185.1148 32969.2066 298.7700 25784.0918 33034.4820 299.0346 PRESSURE: 265900 0 0 0 0 0 0 0 0 0 GPRESSURE: 265900 0 0 0 0 0 0 0 0 0 PRESSAVG: 265900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265900 0 0 0 0 0 0 0 0 0 ENERGY: 265900 3776.8952 6106.8291 5161.0786 1210.2687 -44.1552 -1839.1517 0.0000 11394.6193 7187.7259 32954.1099 298.8785 25766.3840 33016.6793 299.3268 PRESSURE: 266000 0 0 0 0 0 0 0 0 0 GPRESSURE: 266000 0 0 0 0 0 0 0 0 0 PRESSAVG: 266000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266000 0 0 0 0 0 0 0 0 0 TIMING: 266000 CPU: 5093.93, 0.0191115/step Wall: 5117.65, 0.0192082/step, 1.25921 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 266000 3759.1895 5922.4575 5152.5703 1252.5677 -42.9547 -1831.0715 0.0000 11397.3715 7224.6795 32834.8098 300.4151 25610.1303 32902.2294 299.3091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 266000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 266000 WRITING COORDINATES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 266100 0 0 0 0 0 0 0 0 0 GPRESSURE: 266100 0 0 0 0 0 0 0 0 0 PRESSAVG: 266100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266100 0 0 0 0 0 0 0 0 0 ENERGY: 266100 3809.5069 6111.8578 5129.1119 1184.1702 -43.5951 -1837.1738 0.0000 11394.3818 7238.7830 32987.0427 301.0016 25748.2596 33050.8599 298.4947 PRESSURE: 266200 0 0 0 0 0 0 0 0 0 GPRESSURE: 266200 0 0 0 0 0 0 0 0 0 PRESSAVG: 266200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266200 0 0 0 0 0 0 0 0 0 ENERGY: 266200 3784.1156 6072.0359 5134.9603 1241.5269 -43.2205 -1750.9517 0.0000 11392.1046 7057.3074 32887.8785 293.4555 25830.5711 32949.1645 298.6791 PRESSURE: 266300 0 0 0 0 0 0 0 0 0 GPRESSURE: 266300 0 0 0 0 0 0 0 0 0 PRESSAVG: 266300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266300 0 0 0 0 0 0 0 0 0 ENERGY: 266300 3768.5964 5993.9869 5162.7705 1217.1364 -42.0835 -1756.7359 0.0000 11395.0644 7180.3523 32919.0874 298.5719 25738.7352 32977.8898 298.4670 PRESSURE: 266400 0 0 0 0 0 0 0 0 0 GPRESSURE: 266400 0 0 0 0 0 0 0 0 0 PRESSAVG: 266400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266400 0 0 0 0 0 0 0 0 0 ENERGY: 266400 3838.5151 6038.2438 5139.6339 1255.1077 -41.8698 -1779.8408 0.0000 11394.8225 7105.1205 32949.7330 295.4437 25844.6125 33007.8005 299.6415 PRESSURE: 266500 0 0 0 0 0 0 0 0 0 GPRESSURE: 266500 0 0 0 0 0 0 0 0 0 PRESSAVG: 266500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266500 0 0 0 0 0 0 0 0 0 ENERGY: 266500 3756.1430 6071.1724 5171.6492 1216.6865 -43.4696 -1771.6127 0.0000 11391.4917 7314.0368 33106.0973 304.1308 25792.0606 33169.8478 300.2983 PRESSURE: 266600 0 0 0 0 0 0 0 0 0 GPRESSURE: 266600 0 0 0 0 0 0 0 0 0 PRESSAVG: 266600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266600 0 0 0 0 0 0 0 0 0 ENERGY: 266600 3826.7231 6012.8482 5167.4805 1254.6785 -42.4256 -1694.7068 0.0000 11395.6791 7230.8163 33151.0934 300.6703 25920.2771 33207.9586 303.3784 PRESSURE: 266700 0 0 0 0 0 0 0 0 0 GPRESSURE: 266700 0 0 0 0 0 0 0 0 0 PRESSAVG: 266700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266700 0 0 0 0 0 0 0 0 0 ENERGY: 266700 3815.5906 6021.9764 5174.3901 1198.9676 -43.4106 -1804.9507 0.0000 11397.2343 7319.9019 33079.6996 304.3747 25759.7977 33148.6296 302.2331 PRESSURE: 266800 0 0 0 0 0 0 0 0 0 GPRESSURE: 266800 0 0 0 0 0 0 0 0 0 PRESSAVG: 266800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266800 0 0 0 0 0 0 0 0 0 ENERGY: 266800 3702.2379 6085.9028 5151.5729 1201.3111 -41.8473 -1710.6247 0.0000 11393.3726 7154.8126 32936.7380 297.5100 25781.9254 32998.8393 301.1628 PRESSURE: 266900 0 0 0 0 0 0 0 0 0 GPRESSURE: 266900 0 0 0 0 0 0 0 0 0 PRESSAVG: 266900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266900 0 0 0 0 0 0 0 0 0 ENERGY: 266900 3724.7763 6007.2643 5148.8926 1227.8710 -44.4041 -1796.9368 0.0000 11403.0249 7232.7167 32903.2048 300.7493 25670.4881 32964.0622 297.7104 PRESSURE: 267000 0 0 0 0 0 0 0 0 0 GPRESSURE: 267000 0 0 0 0 0 0 0 0 0 PRESSAVG: 267000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267000 0 0 0 0 0 0 0 0 0 TIMING: 267000 CPU: 5113.03, 0.0191016/step Wall: 5136.84, 0.0191871/step, 1.25249 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 267000 3720.0913 6109.2685 5131.7380 1187.6201 -42.8709 -1780.0453 0.0000 11403.2873 7179.1248 32908.2139 298.5209 25729.0891 32968.4776 298.5351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 267000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 267000 WRITING COORDINATES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 267100 0 0 0 0 0 0 0 0 0 GPRESSURE: 267100 0 0 0 0 0 0 0 0 0 PRESSAVG: 267100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267100 0 0 0 0 0 0 0 0 0 ENERGY: 267100 3761.9189 6022.8856 5170.9229 1195.8413 -43.2469 -1842.1256 0.0000 11397.5580 7251.2692 32915.0233 301.5208 25663.7541 32978.2468 298.0224 PRESSURE: 267200 0 0 0 0 0 0 0 0 0 GPRESSURE: 267200 0 0 0 0 0 0 0 0 0 PRESSAVG: 267200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267200 0 0 0 0 0 0 0 0 0 ENERGY: 267200 3755.5785 6109.9656 5166.3979 1189.1569 -44.5465 -1831.8716 0.0000 11392.7425 7279.2598 33016.6831 302.6847 25737.4233 33080.8376 299.5277 PRESSURE: 267300 0 0 0 0 0 0 0 0 0 GPRESSURE: 267300 0 0 0 0 0 0 0 0 0 PRESSAVG: 267300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267300 0 0 0 0 0 0 0 0 0 ENERGY: 267300 3750.3183 6147.6923 5160.3651 1214.5907 -42.7023 -1812.5848 0.0000 11390.4776 7164.5428 32972.6995 297.9146 25808.1567 33039.9997 301.0892 PRESSURE: 267400 0 0 0 0 0 0 0 0 0 GPRESSURE: 267400 0 0 0 0 0 0 0 0 0 PRESSAVG: 267400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267400 0 0 0 0 0 0 0 0 0 ENERGY: 267400 3801.0518 6111.7747 5136.1087 1200.1046 -42.9778 -1829.1165 0.0000 11388.0610 7242.1477 33007.1542 301.1415 25765.0064 33069.8043 300.7484 PRESSURE: 267500 0 0 0 0 0 0 0 0 0 GPRESSURE: 267500 0 0 0 0 0 0 0 0 0 PRESSAVG: 267500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267500 0 0 0 0 0 0 0 0 0 ENERGY: 267500 3691.2401 6083.8500 5132.6793 1248.3137 -43.5498 -1745.3122 0.0000 11380.4055 7220.5742 32968.2008 300.2444 25747.6266 33033.8043 300.3834 PRESSURE: 267600 0 0 0 0 0 0 0 0 0 GPRESSURE: 267600 0 0 0 0 0 0 0 0 0 PRESSAVG: 267600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267600 0 0 0 0 0 0 0 0 0 ENERGY: 267600 3693.6535 6093.9492 5166.3827 1228.8321 -43.4578 -1817.1812 0.0000 11382.5679 7270.1566 32974.9029 302.3062 25704.7463 33042.8714 299.7650 PRESSURE: 267700 0 0 0 0 0 0 0 0 0 GPRESSURE: 267700 0 0 0 0 0 0 0 0 0 PRESSAVG: 267700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267700 0 0 0 0 0 0 0 0 0 ENERGY: 267700 3696.7881 6021.7282 5192.0003 1223.2738 -42.7109 -1814.3669 0.0000 11387.4756 7214.4208 32878.6090 299.9886 25664.1882 32942.9211 299.1724 PRESSURE: 267800 0 0 0 0 0 0 0 0 0 GPRESSURE: 267800 0 0 0 0 0 0 0 0 0 PRESSAVG: 267800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267800 0 0 0 0 0 0 0 0 0 ENERGY: 267800 3789.0168 6026.6639 5167.9911 1224.5139 -42.5535 -1767.5622 0.0000 11382.8770 7165.8197 32946.7668 297.9676 25780.9471 33008.6248 299.0433 PRESSURE: 267900 0 0 0 0 0 0 0 0 0 GPRESSURE: 267900 0 0 0 0 0 0 0 0 0 PRESSAVG: 267900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267900 0 0 0 0 0 0 0 0 0 ENERGY: 267900 3816.1349 6099.1158 5184.5228 1241.9756 -42.4040 -1854.3797 0.0000 11378.3111 7259.5972 33082.8737 301.8671 25823.2764 33144.7321 301.9193 PRESSURE: 268000 0 0 0 0 0 0 0 0 0 GPRESSURE: 268000 0 0 0 0 0 0 0 0 0 PRESSAVG: 268000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268000 0 0 0 0 0 0 0 0 0 TIMING: 268000 CPU: 5132.17, 0.019133/step Wall: 5156.04, 0.0192/step, 1.248 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 268000 3779.0084 6119.6374 5203.1927 1218.5086 -42.5268 -1808.8308 0.0000 11383.1118 7232.7771 33084.8783 300.7519 25852.1012 33139.7562 303.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 268000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 268000 WRITING COORDINATES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 268100 0 0 0 0 0 0 0 0 0 GPRESSURE: 268100 0 0 0 0 0 0 0 0 0 PRESSAVG: 268100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268100 0 0 0 0 0 0 0 0 0 ENERGY: 268100 3663.5306 6159.3843 5179.3858 1214.0266 -44.4458 -1819.9773 0.0000 11387.2539 7219.8487 32959.0067 300.2143 25739.1579 33024.5870 301.5662 PRESSURE: 268200 0 0 0 0 0 0 0 0 0 GPRESSURE: 268200 0 0 0 0 0 0 0 0 0 PRESSAVG: 268200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268200 0 0 0 0 0 0 0 0 0 ENERGY: 268200 3707.8132 6131.3080 5158.7210 1219.7511 -44.5070 -1799.8415 0.0000 11390.2957 7216.4919 32980.0326 300.0747 25763.5406 33038.4656 300.9221 LDB: ============= START OF LOAD BALANCING ============== 5161.93 LDB: ============== END OF LOAD BALANCING =============== 5161.93 LDB: =============== DONE WITH MIGRATION ================ 5161.94 PRESSURE: 268300 0 0 0 0 0 0 0 0 0 GPRESSURE: 268300 0 0 0 0 0 0 0 0 0 PRESSAVG: 268300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268300 0 0 0 0 0 0 0 0 0 ENERGY: 268300 3762.5260 6136.3261 5190.5751 1231.1009 -44.5600 -1806.9309 0.0000 11391.6710 7156.5545 33017.2626 297.5824 25860.7081 33078.0896 301.2009 LDB: ============= START OF LOAD BALANCING ============== 5163.87 LDB: ============== END OF LOAD BALANCING =============== 5163.87 LDB: =============== DONE WITH MIGRATION ================ 5163.87 PRESSURE: 268400 0 0 0 0 0 0 0 0 0 GPRESSURE: 268400 0 0 0 0 0 0 0 0 0 PRESSAVG: 268400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268400 0 0 0 0 0 0 0 0 0 ENERGY: 268400 3682.6982 6088.9619 5166.3918 1290.9535 -44.7653 -1797.7029 0.0000 11398.7560 7195.2951 32980.5882 299.1933 25785.2931 33043.3570 299.8919 PRESSURE: 268500 0 0 0 0 0 0 0 0 0 GPRESSURE: 268500 0 0 0 0 0 0 0 0 0 PRESSAVG: 268500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268500 0 0 0 0 0 0 0 0 0 ENERGY: 268500 3854.7611 6160.7657 5174.5966 1222.7527 -43.5915 -1878.3552 0.0000 11406.1896 7142.1093 33039.2281 296.9817 25897.1188 33098.9275 301.6677 PRESSURE: 268600 0 0 0 0 0 0 0 0 0 GPRESSURE: 268600 0 0 0 0 0 0 0 0 0 PRESSAVG: 268600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268600 0 0 0 0 0 0 0 0 0 ENERGY: 268600 3706.1337 6092.9854 5134.0923 1213.1988 -44.2794 -1745.3363 0.0000 11404.2450 7174.8091 32935.8486 298.3414 25761.0395 33003.9863 300.6304 PRESSURE: 268700 0 0 0 0 0 0 0 0 0 GPRESSURE: 268700 0 0 0 0 0 0 0 0 0 PRESSAVG: 268700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268700 0 0 0 0 0 0 0 0 0 ENERGY: 268700 3710.7883 6099.6936 5123.3077 1198.6916 -43.6126 -1813.4824 0.0000 11398.7329 7291.4019 32965.5209 303.1896 25674.1190 33029.8773 300.6252 PRESSURE: 268800 0 0 0 0 0 0 0 0 0 GPRESSURE: 268800 0 0 0 0 0 0 0 0 0 PRESSAVG: 268800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268800 0 0 0 0 0 0 0 0 0 ENERGY: 268800 3748.2079 6107.3194 5155.8378 1202.4459 -43.5396 -1784.9243 0.0000 11401.4317 7212.2425 32999.0213 299.8980 25786.7788 33056.4993 300.7339 PRESSURE: 268900 0 0 0 0 0 0 0 0 0 GPRESSURE: 268900 0 0 0 0 0 0 0 0 0 PRESSAVG: 268900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268900 0 0 0 0 0 0 0 0 0 ENERGY: 268900 3703.7535 6110.1243 5120.6785 1223.7879 -44.8894 -1801.9733 0.0000 11390.9716 7261.5552 32964.0083 301.9485 25702.4531 33027.4017 298.9497 PRESSURE: 269000 0 0 0 0 0 0 0 0 0 GPRESSURE: 269000 0 0 0 0 0 0 0 0 0 PRESSAVG: 269000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269000 0 0 0 0 0 0 0 0 0 TIMING: 269000 CPU: 5151.28, 0.0191186/step Wall: 5175.23, 0.0191942/step, 1.24229 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 269000 3646.3509 6129.9112 5151.1934 1234.4540 -45.5023 -1771.0409 0.0000 11380.0081 7247.4925 32972.8670 301.3638 25725.3744 33043.0379 299.6630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 269000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 269000 WRITING COORDINATES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 269100 0 0 0 0 0 0 0 0 0 GPRESSURE: 269100 0 0 0 0 0 0 0 0 0 PRESSAVG: 269100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269100 0 0 0 0 0 0 0 0 0 ENERGY: 269100 3728.1366 6027.4162 5186.6866 1265.3633 -44.7458 -1791.6654 0.0000 11378.8356 7224.4391 32974.4662 300.4052 25750.0271 33042.3628 300.2122 PRESSURE: 269200 0 0 0 0 0 0 0 0 0 GPRESSURE: 269200 0 0 0 0 0 0 0 0 0 PRESSAVG: 269200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269200 0 0 0 0 0 0 0 0 0 ENERGY: 269200 3748.5912 6078.6182 5172.7191 1194.6000 -43.5478 -1739.3959 0.0000 11385.2746 7180.1573 32977.0167 298.5638 25796.8593 33039.5406 299.7989 PRESSURE: 269300 0 0 0 0 0 0 0 0 0 GPRESSURE: 269300 0 0 0 0 0 0 0 0 0 PRESSAVG: 269300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269300 0 0 0 0 0 0 0 0 0 ENERGY: 269300 3709.0666 6071.8319 5212.7027 1220.1998 -45.4925 -1768.7001 0.0000 11378.8138 7202.9580 32981.3801 299.5119 25778.4221 33037.0271 300.2724 PRESSURE: 269400 0 0 0 0 0 0 0 0 0 GPRESSURE: 269400 0 0 0 0 0 0 0 0 0 PRESSAVG: 269400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269400 0 0 0 0 0 0 0 0 0 ENERGY: 269400 3701.2051 6206.7412 5154.6182 1221.5357 -44.0186 -1784.4960 0.0000 11368.9392 7295.5822 33120.1070 303.3634 25824.5248 33182.4303 301.9975 PRESSURE: 269500 0 0 0 0 0 0 0 0 0 GPRESSURE: 269500 0 0 0 0 0 0 0 0 0 PRESSAVG: 269500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269500 0 0 0 0 0 0 0 0 0 ENERGY: 269500 3715.6606 6121.5606 5185.8884 1258.8843 -42.8229 -1789.3661 0.0000 11374.4261 7272.9407 33097.1716 302.4219 25824.2310 33163.3731 304.0271 PRESSURE: 269600 0 0 0 0 0 0 0 0 0 GPRESSURE: 269600 0 0 0 0 0 0 0 0 0 PRESSAVG: 269600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269600 0 0 0 0 0 0 0 0 0 ENERGY: 269600 3711.0980 6134.0643 5182.2833 1242.1521 -42.0810 -1789.2974 0.0000 11370.0592 7160.5826 32968.8611 297.7499 25808.2785 33032.8400 302.0624 PRESSURE: 269700 0 0 0 0 0 0 0 0 0 GPRESSURE: 269700 0 0 0 0 0 0 0 0 0 PRESSAVG: 269700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269700 0 0 0 0 0 0 0 0 0 ENERGY: 269700 3721.5342 6124.7213 5104.3814 1252.5038 -44.1827 -1745.3264 0.0000 11381.0619 7229.5363 33024.2299 300.6171 25794.6936 33084.4877 299.4782 PRESSURE: 269800 0 0 0 0 0 0 0 0 0 GPRESSURE: 269800 0 0 0 0 0 0 0 0 0 PRESSAVG: 269800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269800 0 0 0 0 0 0 0 0 0 ENERGY: 269800 3665.8038 6162.5144 5201.5796 1227.6669 -44.2918 -1772.1138 0.0000 11385.5679 7269.1051 33095.8322 302.2624 25826.7271 33162.0573 301.7675 PRESSURE: 269900 0 0 0 0 0 0 0 0 0 GPRESSURE: 269900 0 0 0 0 0 0 0 0 0 PRESSAVG: 269900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269900 0 0 0 0 0 0 0 0 0 ENERGY: 269900 3754.4630 6082.4272 5185.0106 1228.5956 -42.6907 -1776.7710 0.0000 11381.5544 7137.3791 32949.9683 296.7850 25812.5891 33012.7318 300.4038 PRESSURE: 270000 0 0 0 0 0 0 0 0 0 GPRESSURE: 270000 0 0 0 0 0 0 0 0 0 PRESSAVG: 270000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270000 0 0 0 0 0 0 0 0 0 TIMING: 270000 CPU: 5170.38, 0.0190945/step Wall: 5194.41, 0.0191834/step, 1.23626 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270000 3677.0728 6015.1417 5186.8545 1237.3220 -43.6941 -1781.8018 0.0000 11397.4973 7199.0975 32887.4899 299.3514 25688.3924 32939.7989 298.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 270100 0 0 0 0 0 0 0 0 0 GPRESSURE: 270100 0 0 0 0 0 0 0 0 0 PRESSAVG: 270100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270100 0 0 0 0 0 0 0 0 0 ENERGY: 270100 3688.8250 6110.3167 5186.2345 1189.8012 -43.4813 -1819.2893 0.0000 11407.8064 7164.5768 32884.7900 297.9160 25720.2132 32945.3556 297.7242 PRESSURE: 270200 0 0 0 0 0 0 0 0 0 GPRESSURE: 270200 0 0 0 0 0 0 0 0 0 PRESSAVG: 270200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270200 0 0 0 0 0 0 0 0 0 ENERGY: 270200 3728.1631 6013.1378 5176.4758 1218.2398 -41.7598 -1748.2301 0.0000 11404.4666 7202.1057 32952.5988 299.4765 25750.4931 33010.1305 298.9325 PRESSURE: 270300 0 0 0 0 0 0 0 0 0 GPRESSURE: 270300 0 0 0 0 0 0 0 0 0 PRESSAVG: 270300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270300 0 0 0 0 0 0 0 0 0 ENERGY: 270300 3767.8313 6041.3631 5130.3818 1263.6152 -41.4416 -1810.6313 0.0000 11397.7997 7240.1115 32989.0295 301.0568 25748.9180 33051.6235 300.4278 PRESSURE: 270400 0 0 0 0 0 0 0 0 0 GPRESSURE: 270400 0 0 0 0 0 0 0 0 0 PRESSAVG: 270400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270400 0 0 0 0 0 0 0 0 0 ENERGY: 270400 3724.9305 5972.6398 5195.3829 1240.2306 -41.9020 -1800.1684 0.0000 11389.8608 7278.8314 32959.8056 302.6669 25680.9741 33019.1371 300.0851 PRESSURE: 270500 0 0 0 0 0 0 0 0 0 GPRESSURE: 270500 0 0 0 0 0 0 0 0 0 PRESSAVG: 270500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270500 0 0 0 0 0 0 0 0 0 ENERGY: 270500 3734.6779 6040.6062 5166.5156 1253.5912 -43.6258 -1717.1697 0.0000 11391.2769 7201.1962 33027.0684 299.4387 25825.8722 33085.6138 301.0274 PRESSURE: 270600 0 0 0 0 0 0 0 0 0 GPRESSURE: 270600 0 0 0 0 0 0 0 0 0 PRESSAVG: 270600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270600 0 0 0 0 0 0 0 0 0 ENERGY: 270600 3705.0558 6038.5805 5172.1438 1211.4057 -43.6454 -1750.2577 0.0000 11395.9612 7247.1648 32976.4087 301.3501 25729.2439 33036.9914 300.8463 PRESSURE: 270700 0 0 0 0 0 0 0 0 0 GPRESSURE: 270700 0 0 0 0 0 0 0 0 0 PRESSAVG: 270700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270700 0 0 0 0 0 0 0 0 0 ENERGY: 270700 3766.0688 6041.9300 5148.4319 1239.9747 -44.9569 -1845.2370 0.0000 11395.6467 7232.4893 32934.3476 300.7399 25701.8583 32997.2036 299.0830 PRESSURE: 270800 0 0 0 0 0 0 0 0 0 GPRESSURE: 270800 0 0 0 0 0 0 0 0 0 PRESSAVG: 270800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270800 0 0 0 0 0 0 0 0 0 ENERGY: 270800 3817.8529 6117.7988 5180.5705 1211.8302 -47.1425 -1830.8050 0.0000 11401.0774 7081.1037 32932.2860 294.4450 25851.1823 32988.6823 300.3311 PRESSURE: 270900 0 0 0 0 0 0 0 0 0 GPRESSURE: 270900 0 0 0 0 0 0 0 0 0 PRESSAVG: 270900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270900 0 0 0 0 0 0 0 0 0 ENERGY: 270900 3707.4422 6080.5039 5104.3265 1244.8904 -45.2271 -1816.5438 0.0000 11403.1894 7158.2294 32836.8109 297.6520 25678.5815 32898.9180 298.0972 PRESSURE: 271000 0 0 0 0 0 0 0 0 0 GPRESSURE: 271000 0 0 0 0 0 0 0 0 0 PRESSAVG: 271000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271000 0 0 0 0 0 0 0 0 0 TIMING: 271000 CPU: 5189.43, 0.0190489/step Wall: 5213.55, 0.0191399/step, 1.22814 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 271000 3723.3203 5999.1057 5164.2185 1221.8790 -44.2397 -1773.7670 0.0000 11397.5413 7230.8029 32918.8609 300.6698 25688.0580 32988.4853 297.8258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 271000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 271000 WRITING COORDINATES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 271100 0 0 0 0 0 0 0 0 0 GPRESSURE: 271100 0 0 0 0 0 0 0 0 0 PRESSAVG: 271100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271100 0 0 0 0 0 0 0 0 0 ENERGY: 271100 3725.2457 6116.5392 5135.5808 1221.5489 -44.2020 -1806.5607 0.0000 11399.5162 7161.1808 32908.8489 297.7748 25747.6681 32970.1502 298.4942 PRESSURE: 271200 0 0 0 0 0 0 0 0 0 GPRESSURE: 271200 0 0 0 0 0 0 0 0 0 PRESSAVG: 271200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271200 0 0 0 0 0 0 0 0 0 ENERGY: 271200 3797.8962 6002.0583 5175.2841 1223.8317 -45.7810 -1822.1711 0.0000 11396.9428 7244.1243 32972.1852 301.2237 25728.0609 33038.6911 299.8489 PRESSURE: 271300 0 0 0 0 0 0 0 0 0 GPRESSURE: 271300 0 0 0 0 0 0 0 0 0 PRESSAVG: 271300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271300 0 0 0 0 0 0 0 0 0 ENERGY: 271300 3748.5760 6047.2447 5189.4066 1219.6151 -42.2903 -1828.7533 0.0000 11403.4462 7280.2380 33017.4830 302.7254 25737.2451 33082.2637 300.0437 PRESSURE: 271400 0 0 0 0 0 0 0 0 0 GPRESSURE: 271400 0 0 0 0 0 0 0 0 0 PRESSAVG: 271400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271400 0 0 0 0 0 0 0 0 0 ENERGY: 271400 3698.9212 6101.4337 5175.7744 1250.0259 -44.0870 -1793.7332 0.0000 11403.5936 7172.7970 32964.7257 298.2578 25791.9287 33026.8993 299.4571 PRESSURE: 271500 0 0 0 0 0 0 0 0 0 GPRESSURE: 271500 0 0 0 0 0 0 0 0 0 PRESSAVG: 271500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271500 0 0 0 0 0 0 0 0 0 ENERGY: 271500 3714.7098 6072.3618 5130.0284 1228.0681 -42.9351 -1785.7264 0.0000 11402.5816 7172.9440 32892.0322 298.2639 25719.0882 32948.9761 299.4799 PRESSURE: 271600 0 0 0 0 0 0 0 0 0 GPRESSURE: 271600 0 0 0 0 0 0 0 0 0 PRESSAVG: 271600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271600 0 0 0 0 0 0 0 0 0 ENERGY: 271600 3783.3186 6052.4587 5173.0687 1202.8301 -43.6163 -1805.6906 0.0000 11404.6252 7126.5491 32893.5435 296.3347 25766.9944 32954.5870 297.7629 PRESSURE: 271700 0 0 0 0 0 0 0 0 0 GPRESSURE: 271700 0 0 0 0 0 0 0 0 0 PRESSAVG: 271700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271700 0 0 0 0 0 0 0 0 0 ENERGY: 271700 3792.6545 6085.0429 5126.2715 1201.0116 -43.7072 -1791.1535 0.0000 11391.4287 7158.4560 32920.0043 297.6615 25761.5484 32980.9158 298.6086 PRESSURE: 271800 0 0 0 0 0 0 0 0 0 GPRESSURE: 271800 0 0 0 0 0 0 0 0 0 PRESSAVG: 271800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271800 0 0 0 0 0 0 0 0 0 ENERGY: 271800 3724.1889 6162.7805 5178.5839 1220.2241 -42.5813 -1839.8232 0.0000 11393.5434 7151.6966 32948.6131 297.3804 25796.9164 33013.8203 299.8822 PRESSURE: 271900 0 0 0 0 0 0 0 0 0 GPRESSURE: 271900 0 0 0 0 0 0 0 0 0 PRESSAVG: 271900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271900 0 0 0 0 0 0 0 0 0 ENERGY: 271900 3792.5258 6081.2695 5148.3500 1220.9307 -43.1618 -1807.0822 0.0000 11392.3412 7202.1168 32987.2901 299.4770 25785.1733 33042.0423 299.8197 PRESSURE: 272000 0 0 0 0 0 0 0 0 0 GPRESSURE: 272000 0 0 0 0 0 0 0 0 0 PRESSAVG: 272000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272000 0 0 0 0 0 0 0 0 0 TIMING: 272000 CPU: 5208.49, 0.0190587/step Wall: 5232.68, 0.0191259/step, 1.22193 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 272000 3822.7762 6061.4048 5171.3029 1257.0732 -43.9305 -1853.2960 0.0000 11394.9385 7174.1332 32984.4021 298.3133 25810.2690 33053.2829 299.1921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 272000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 272000 WRITING COORDINATES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 272100 0 0 0 0 0 0 0 0 0 GPRESSURE: 272100 0 0 0 0 0 0 0 0 0 PRESSAVG: 272100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272100 0 0 0 0 0 0 0 0 0 ENERGY: 272100 3788.5012 6070.1373 5159.0407 1251.6514 -43.8663 -1800.9643 0.0000 11398.0052 7249.7807 33072.2859 301.4589 25822.5053 33136.0185 300.6060 PRESSURE: 272200 0 0 0 0 0 0 0 0 0 GPRESSURE: 272200 0 0 0 0 0 0 0 0 0 PRESSAVG: 272200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272200 0 0 0 0 0 0 0 0 0 ENERGY: 272200 3694.7961 6088.3807 5161.2010 1246.0608 -45.6058 -1753.4313 0.0000 11399.6088 7250.5328 33041.5432 301.4902 25791.0103 33107.2813 301.7942 LDB: ============= START OF LOAD BALANCING ============== 5238.59 LDB: ============== END OF LOAD BALANCING =============== 5238.59 LDB: =============== DONE WITH MIGRATION ================ 5238.59 PRESSURE: 272300 0 0 0 0 0 0 0 0 0 GPRESSURE: 272300 0 0 0 0 0 0 0 0 0 PRESSAVG: 272300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272300 0 0 0 0 0 0 0 0 0 ENERGY: 272300 3796.8366 6020.2169 5163.8119 1221.8496 -48.2807 -1748.5758 0.0000 11394.8588 7285.0282 33085.7455 302.9246 25800.7173 33147.6071 301.9678 LDB: ============= START OF LOAD BALANCING ============== 5240.53 LDB: ============== END OF LOAD BALANCING =============== 5240.53 LDB: =============== DONE WITH MIGRATION ================ 5240.53 PRESSURE: 272400 0 0 0 0 0 0 0 0 0 GPRESSURE: 272400 0 0 0 0 0 0 0 0 0 PRESSAVG: 272400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272400 0 0 0 0 0 0 0 0 0 ENERGY: 272400 3717.0478 6063.4645 5206.3989 1249.9756 -46.8392 -1828.3233 0.0000 11398.3446 7237.9141 32997.9830 300.9655 25760.0689 33058.5349 301.3156 PRESSURE: 272500 0 0 0 0 0 0 0 0 0 GPRESSURE: 272500 0 0 0 0 0 0 0 0 0 PRESSAVG: 272500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272500 0 0 0 0 0 0 0 0 0 ENERGY: 272500 3741.3175 6045.6303 5210.8896 1237.0965 -46.3676 -1795.4683 0.0000 11393.6554 7326.3585 33113.1119 304.6431 25786.7534 33179.0804 300.9981 PRESSURE: 272600 0 0 0 0 0 0 0 0 0 GPRESSURE: 272600 0 0 0 0 0 0 0 0 0 PRESSAVG: 272600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272600 0 0 0 0 0 0 0 0 0 ENERGY: 272600 3804.7108 6043.4634 5182.6692 1288.6330 -45.5673 -1877.7057 0.0000 11391.2800 7255.8146 33043.2980 301.7098 25787.4834 33111.1063 302.5945 PRESSURE: 272700 0 0 0 0 0 0 0 0 0 GPRESSURE: 272700 0 0 0 0 0 0 0 0 0 PRESSAVG: 272700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272700 0 0 0 0 0 0 0 0 0 ENERGY: 272700 3768.5673 6096.0679 5195.1375 1197.5767 -45.8022 -1828.3755 0.0000 11390.2116 7287.7405 33061.1238 303.0373 25773.3833 33124.5679 302.8139 PRESSURE: 272800 0 0 0 0 0 0 0 0 0 GPRESSURE: 272800 0 0 0 0 0 0 0 0 0 PRESSAVG: 272800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272800 0 0 0 0 0 0 0 0 0 ENERGY: 272800 3801.5909 6079.8114 5162.7979 1236.9830 -44.0525 -1805.0445 0.0000 11387.4065 7316.7101 33136.2026 304.2419 25819.4925 33207.6915 303.2185 PRESSURE: 272900 0 0 0 0 0 0 0 0 0 GPRESSURE: 272900 0 0 0 0 0 0 0 0 0 PRESSAVG: 272900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272900 0 0 0 0 0 0 0 0 0 ENERGY: 272900 3745.5331 6192.5405 5194.2871 1198.3629 -42.6035 -1786.7921 0.0000 11390.3331 7269.4527 33161.1139 302.2769 25891.6612 33218.3645 303.8649 PRESSURE: 273000 0 0 0 0 0 0 0 0 0 GPRESSURE: 273000 0 0 0 0 0 0 0 0 0 PRESSAVG: 273000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273000 0 0 0 0 0 0 0 0 0 TIMING: 273000 CPU: 5227.61, 0.0191239/step Wall: 5251.9, 0.0192233/step, 1.22282 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 273000 3791.7791 6039.8302 5185.9310 1217.1731 -43.3879 -1818.8503 0.0000 11388.0091 7317.4595 33077.9437 304.2731 25760.4842 33140.1143 303.4371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 273000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 273000 WRITING COORDINATES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 273100 0 0 0 0 0 0 0 0 0 GPRESSURE: 273100 0 0 0 0 0 0 0 0 0 PRESSAVG: 273100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273100 0 0 0 0 0 0 0 0 0 ENERGY: 273100 3772.7438 6109.3126 5139.2506 1217.9590 -43.1632 -1794.9762 0.0000 11389.7662 7254.2450 33045.1378 301.6445 25790.8928 33105.8376 301.9338 PRESSURE: 273200 0 0 0 0 0 0 0 0 0 GPRESSURE: 273200 0 0 0 0 0 0 0 0 0 PRESSAVG: 273200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273200 0 0 0 0 0 0 0 0 0 ENERGY: 273200 3729.0219 6064.1825 5181.7635 1189.3182 -41.5158 -1776.7444 0.0000 11394.8549 7337.4087 33078.2894 305.1026 25740.8808 33142.6966 302.8027 PRESSURE: 273300 0 0 0 0 0 0 0 0 0 GPRESSURE: 273300 0 0 0 0 0 0 0 0 0 PRESSAVG: 273300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273300 0 0 0 0 0 0 0 0 0 ENERGY: 273300 3727.1439 6192.6455 5204.0612 1179.7426 -42.1190 -1817.8492 0.0000 11395.2946 7206.5810 33045.5007 299.6626 25838.9197 33106.0916 301.7007 PRESSURE: 273400 0 0 0 0 0 0 0 0 0 GPRESSURE: 273400 0 0 0 0 0 0 0 0 0 PRESSAVG: 273400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273400 0 0 0 0 0 0 0 0 0 ENERGY: 273400 3740.7882 6149.9836 5175.7378 1208.4703 -41.6354 -1796.4684 0.0000 11391.2806 7352.6923 33180.8492 305.7381 25828.1569 33244.9357 303.4265 PRESSURE: 273500 0 0 0 0 0 0 0 0 0 GPRESSURE: 273500 0 0 0 0 0 0 0 0 0 PRESSAVG: 273500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273500 0 0 0 0 0 0 0 0 0 ENERGY: 273500 3848.4050 6137.5693 5194.7469 1228.3807 -44.2068 -1797.4153 0.0000 11391.9662 7264.8485 33224.2945 302.0854 25959.4460 33280.5610 304.0890 PRESSURE: 273600 0 0 0 0 0 0 0 0 0 GPRESSURE: 273600 0 0 0 0 0 0 0 0 0 PRESSAVG: 273600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273600 0 0 0 0 0 0 0 0 0 ENERGY: 273600 3702.3762 6118.4809 5179.5572 1210.5503 -45.1489 -1741.6320 0.0000 11396.0019 7235.5786 33055.7643 300.8684 25820.1857 33121.6173 303.3290 PRESSURE: 273700 0 0 0 0 0 0 0 0 0 GPRESSURE: 273700 0 0 0 0 0 0 0 0 0 PRESSAVG: 273700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273700 0 0 0 0 0 0 0 0 0 ENERGY: 273700 3766.6812 6142.7428 5146.0901 1216.0062 -43.9569 -1835.8498 0.0000 11399.1838 7253.6802 33044.5777 301.6210 25790.8975 33114.5298 302.0498 PRESSURE: 273800 0 0 0 0 0 0 0 0 0 GPRESSURE: 273800 0 0 0 0 0 0 0 0 0 PRESSAVG: 273800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273800 0 0 0 0 0 0 0 0 0 ENERGY: 273800 3829.2435 6062.3972 5151.7129 1254.1536 -43.3181 -1846.0364 0.0000 11398.3944 7258.5121 33065.0592 301.8220 25806.5470 33122.9586 301.2424 PRESSURE: 273900 0 0 0 0 0 0 0 0 0 GPRESSURE: 273900 0 0 0 0 0 0 0 0 0 PRESSAVG: 273900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273900 0 0 0 0 0 0 0 0 0 ENERGY: 273900 3810.6768 6062.6943 5220.6742 1198.9429 -42.2581 -1827.8758 0.0000 11393.2766 7224.3111 33040.4419 300.3998 25816.1309 33103.1216 302.1042 PRESSURE: 274000 0 0 0 0 0 0 0 0 0 GPRESSURE: 274000 0 0 0 0 0 0 0 0 0 PRESSAVG: 274000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274000 0 0 0 0 0 0 0 0 0 TIMING: 274000 CPU: 5246.73, 0.0191178/step Wall: 5271.15, 0.0192455/step, 1.21888 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 274000 3772.9239 6172.4387 5179.3858 1217.8796 -45.1827 -1809.0185 0.0000 11389.9866 7231.2928 33109.7061 300.6901 25878.4133 33172.6968 303.1305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 274000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 274000 WRITING COORDINATES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 274100 0 0 0 0 0 0 0 0 0 GPRESSURE: 274100 0 0 0 0 0 0 0 0 0 PRESSAVG: 274100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274100 0 0 0 0 0 0 0 0 0 ENERGY: 274100 3764.2175 6061.5303 5198.6703 1255.2021 -42.8517 -1808.7523 0.0000 11390.1308 7210.2192 33028.3662 299.8139 25818.1470 33090.4764 300.6344 PRESSURE: 274200 0 0 0 0 0 0 0 0 0 GPRESSURE: 274200 0 0 0 0 0 0 0 0 0 PRESSAVG: 274200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274200 0 0 0 0 0 0 0 0 0 ENERGY: 274200 3714.2677 6135.5540 5186.4807 1235.6398 -43.2437 -1788.0508 0.0000 11396.0215 7231.3573 33068.0265 300.6928 25836.6692 33123.4638 301.3831 PRESSURE: 274300 0 0 0 0 0 0 0 0 0 GPRESSURE: 274300 0 0 0 0 0 0 0 0 0 PRESSAVG: 274300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274300 0 0 0 0 0 0 0 0 0 ENERGY: 274300 3719.1791 6097.2449 5166.3330 1195.4150 -43.8333 -1815.8950 0.0000 11402.7357 7251.0521 32972.2315 301.5118 25721.1793 33033.1200 302.1158 PRESSURE: 274400 0 0 0 0 0 0 0 0 0 GPRESSURE: 274400 0 0 0 0 0 0 0 0 0 PRESSAVG: 274400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274400 0 0 0 0 0 0 0 0 0 ENERGY: 274400 3763.6833 6033.1469 5168.2371 1263.9589 -43.2649 -1854.1519 0.0000 11394.2965 7218.8716 32944.7774 300.1736 25725.9058 33010.3312 299.6348 PRESSURE: 274500 0 0 0 0 0 0 0 0 0 GPRESSURE: 274500 0 0 0 0 0 0 0 0 0 PRESSAVG: 274500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274500 0 0 0 0 0 0 0 0 0 ENERGY: 274500 3803.3077 6009.9259 5166.4944 1211.0464 -42.1218 -1855.6179 0.0000 11388.3226 7138.8585 32820.2157 296.8466 25681.3573 32888.1493 298.6080 PRESSURE: 274600 0 0 0 0 0 0 0 0 0 GPRESSURE: 274600 0 0 0 0 0 0 0 0 0 PRESSAVG: 274600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274600 0 0 0 0 0 0 0 0 0 ENERGY: 274600 3747.0410 5914.3807 5157.3337 1207.9858 -42.9204 -1746.6902 0.0000 11377.2802 7139.1554 32753.5663 296.8589 25614.4109 32810.4134 296.8436 PRESSURE: 274700 0 0 0 0 0 0 0 0 0 GPRESSURE: 274700 0 0 0 0 0 0 0 0 0 PRESSAVG: 274700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274700 0 0 0 0 0 0 0 0 0 ENERGY: 274700 3717.3502 6044.5125 5174.7753 1210.3255 -42.4260 -1810.2845 0.0000 11378.7311 7195.4768 32868.4608 299.2008 25672.9840 32938.1043 296.4973 PRESSURE: 274800 0 0 0 0 0 0 0 0 0 GPRESSURE: 274800 0 0 0 0 0 0 0 0 0 PRESSAVG: 274800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274800 0 0 0 0 0 0 0 0 0 ENERGY: 274800 3719.5283 6073.5055 5195.2108 1207.2145 -43.6664 -1792.4769 0.0000 11378.0364 7244.6744 32982.0267 301.2466 25737.3523 33044.3599 300.3736 PRESSURE: 274900 0 0 0 0 0 0 0 0 0 GPRESSURE: 274900 0 0 0 0 0 0 0 0 0 PRESSAVG: 274900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274900 0 0 0 0 0 0 0 0 0 ENERGY: 274900 3707.4427 6039.6465 5203.8967 1267.0474 -41.8988 -1746.7184 0.0000 11374.7667 7163.5610 32967.7436 297.8737 25804.1826 33030.3804 300.6191 PRESSURE: 275000 0 0 0 0 0 0 0 0 0 GPRESSURE: 275000 0 0 0 0 0 0 0 0 0 PRESSAVG: 275000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275000 0 0 0 0 0 0 0 0 0 TIMING: 275000 CPU: 5265.86, 0.0191351/step Wall: 5290.35, 0.0192049/step, 1.21097 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 275000 3707.1196 6035.5991 5244.9838 1270.0095 -43.3040 -1807.2676 0.0000 11375.3170 7153.7352 32936.1926 297.4652 25782.4574 32997.5486 299.0898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275100 0 0 0 0 0 0 0 0 0 GPRESSURE: 275100 0 0 0 0 0 0 0 0 0 PRESSAVG: 275100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275100 0 0 0 0 0 0 0 0 0 ENERGY: 275100 3720.4208 6161.1918 5148.3426 1215.6708 -45.3625 -1801.4299 0.0000 11377.3336 7285.1376 33061.3048 302.9291 25776.1673 33120.1073 300.6438 PRESSURE: 275200 0 0 0 0 0 0 0 0 0 GPRESSURE: 275200 0 0 0 0 0 0 0 0 0 PRESSAVG: 275200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275200 0 0 0 0 0 0 0 0 0 ENERGY: 275200 3758.1135 6145.4389 5165.0653 1201.0805 -44.0352 -1822.6167 0.0000 11378.2911 7276.5775 33057.9151 302.5732 25781.3376 33114.5139 302.1230 PRESSURE: 275300 0 0 0 0 0 0 0 0 0 GPRESSURE: 275300 0 0 0 0 0 0 0 0 0 PRESSAVG: 275300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275300 0 0 0 0 0 0 0 0 0 ENERGY: 275300 3762.4361 6094.7747 5151.7978 1238.2856 -41.2037 -1783.2886 0.0000 11380.4689 7273.6259 33076.8968 302.4504 25803.2709 33135.4285 302.6838 PRESSURE: 275400 0 0 0 0 0 0 0 0 0 GPRESSURE: 275400 0 0 0 0 0 0 0 0 0 PRESSAVG: 275400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275400 0 0 0 0 0 0 0 0 0 ENERGY: 275400 3758.1449 6015.1874 5174.5782 1220.7112 -40.4359 -1767.7227 0.0000 11376.4930 7220.2313 32957.1874 300.2302 25736.9560 33019.6085 301.8891 PRESSURE: 275500 0 0 0 0 0 0 0 0 0 GPRESSURE: 275500 0 0 0 0 0 0 0 0 0 PRESSAVG: 275500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275500 0 0 0 0 0 0 0 0 0 ENERGY: 275500 3699.2902 6063.0647 5212.2481 1208.1533 -42.5451 -1849.3699 0.0000 11377.8019 7177.2786 32845.9218 298.4441 25668.6432 32915.0750 299.9697 PRESSURE: 275600 0 0 0 0 0 0 0 0 0 GPRESSURE: 275600 0 0 0 0 0 0 0 0 0 PRESSAVG: 275600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275600 0 0 0 0 0 0 0 0 0 ENERGY: 275600 3730.5118 6072.3852 5165.3062 1265.6535 -44.3418 -1806.6640 0.0000 11378.1707 7234.0311 32995.0528 300.8040 25761.0217 33056.7646 299.5967 PRESSURE: 275700 0 0 0 0 0 0 0 0 0 GPRESSURE: 275700 0 0 0 0 0 0 0 0 0 PRESSAVG: 275700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275700 0 0 0 0 0 0 0 0 0 ENERGY: 275700 3748.1167 6102.9114 5199.8798 1226.7792 -44.9534 -1807.1043 0.0000 11383.6876 7173.9301 32983.2472 298.3049 25809.3171 33046.2164 301.0151 PRESSURE: 275800 0 0 0 0 0 0 0 0 0 GPRESSURE: 275800 0 0 0 0 0 0 0 0 0 PRESSAVG: 275800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275800 0 0 0 0 0 0 0 0 0 ENERGY: 275800 3783.8444 6087.1074 5195.9847 1216.9083 -46.2812 -1819.1958 0.0000 11378.4358 7147.3186 32944.1221 297.1983 25796.8035 33001.9420 300.6341 PRESSURE: 275900 0 0 0 0 0 0 0 0 0 GPRESSURE: 275900 0 0 0 0 0 0 0 0 0 PRESSAVG: 275900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275900 0 0 0 0 0 0 0 0 0 ENERGY: 275900 3755.2644 5975.3901 5192.0619 1215.9804 -43.1727 -1782.6823 0.0000 11366.4175 7175.4727 32854.7321 298.3690 25679.2594 32914.1475 298.2945 PRESSURE: 276000 0 0 0 0 0 0 0 0 0 GPRESSURE: 276000 0 0 0 0 0 0 0 0 0 PRESSAVG: 276000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276000 0 0 0 0 0 0 0 0 0 TIMING: 276000 CPU: 5285.04, 0.0191735/step Wall: 5309.59, 0.0192384/step, 1.20774 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 276000 3711.7309 6109.0112 5175.0792 1191.8377 -43.0019 -1825.0604 0.0000 11369.3846 7191.4322 32880.4135 299.0327 25688.9814 32945.2557 299.1359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 276000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 276000 WRITING COORDINATES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 276100 0 0 0 0 0 0 0 0 0 GPRESSURE: 276100 0 0 0 0 0 0 0 0 0 PRESSAVG: 276100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276100 0 0 0 0 0 0 0 0 0 ENERGY: 276100 3700.9276 6032.9937 5149.6406 1241.1748 -42.1975 -1789.5132 0.0000 11373.9921 7168.4216 32835.4397 298.0758 25667.0181 32894.9617 298.8962 PRESSURE: 276200 0 0 0 0 0 0 0 0 0 GPRESSURE: 276200 0 0 0 0 0 0 0 0 0 PRESSAVG: 276200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276200 0 0 0 0 0 0 0 0 0 ENERGY: 276200 3673.0175 6005.9367 5155.8647 1221.8550 -43.4686 -1795.9952 0.0000 11366.4695 7231.5560 32815.2358 300.7011 25583.6798 32878.9999 297.7809 LDB: ============= START OF LOAD BALANCING ============== 5315.5 LDB: ============== END OF LOAD BALANCING =============== 5315.5 LDB: =============== DONE WITH MIGRATION ================ 5315.51 PRESSURE: 276300 0 0 0 0 0 0 0 0 0 GPRESSURE: 276300 0 0 0 0 0 0 0 0 0 PRESSAVG: 276300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276300 0 0 0 0 0 0 0 0 0 ENERGY: 276300 3745.1868 6061.0450 5183.6471 1246.2248 -45.9764 -1788.1077 0.0000 11374.0307 7195.6325 32971.6826 299.2073 25776.0501 33031.1627 300.0203 LDB: ============= START OF LOAD BALANCING ============== 5317.44 LDB: ============== END OF LOAD BALANCING =============== 5317.44 LDB: =============== DONE WITH MIGRATION ================ 5317.44 PRESSURE: 276400 0 0 0 0 0 0 0 0 0 GPRESSURE: 276400 0 0 0 0 0 0 0 0 0 PRESSAVG: 276400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276400 0 0 0 0 0 0 0 0 0 ENERGY: 276400 3667.7298 6152.5748 5150.2994 1225.1064 -44.4084 -1766.1098 0.0000 11376.9094 7223.5692 32985.6709 300.3690 25762.1017 33043.7231 300.3082 PRESSURE: 276500 0 0 0 0 0 0 0 0 0 GPRESSURE: 276500 0 0 0 0 0 0 0 0 0 PRESSAVG: 276500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276500 0 0 0 0 0 0 0 0 0 ENERGY: 276500 3681.4728 6075.2439 5147.1242 1240.8767 -46.5228 -1795.0685 0.0000 11377.1000 7244.3352 32924.5613 301.2325 25680.2262 32988.4218 300.8481 PRESSURE: 276600 0 0 0 0 0 0 0 0 0 GPRESSURE: 276600 0 0 0 0 0 0 0 0 0 PRESSAVG: 276600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276600 0 0 0 0 0 0 0 0 0 ENERGY: 276600 3765.0619 6109.4405 5172.9920 1203.1890 -46.6498 -1810.6486 0.0000 11391.8867 7192.2554 32977.5270 299.0669 25785.2716 33040.6697 299.9374 PRESSURE: 276700 0 0 0 0 0 0 0 0 0 GPRESSURE: 276700 0 0 0 0 0 0 0 0 0 PRESSAVG: 276700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276700 0 0 0 0 0 0 0 0 0 ENERGY: 276700 3690.6163 6034.3925 5159.6782 1229.7827 -44.4747 -1770.6668 0.0000 11393.1427 7258.3774 32950.8483 301.8164 25692.4709 33010.9948 300.1703 PRESSURE: 276800 0 0 0 0 0 0 0 0 0 GPRESSURE: 276800 0 0 0 0 0 0 0 0 0 PRESSAVG: 276800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276800 0 0 0 0 0 0 0 0 0 ENERGY: 276800 3644.0320 6077.9063 5158.4799 1279.7125 -45.3742 -1780.4421 0.0000 11397.8535 7162.9966 32895.1646 297.8503 25732.1680 32964.9422 299.7278 PRESSURE: 276900 0 0 0 0 0 0 0 0 0 GPRESSURE: 276900 0 0 0 0 0 0 0 0 0 PRESSAVG: 276900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276900 0 0 0 0 0 0 0 0 0 ENERGY: 276900 3755.6720 5999.4263 5169.7352 1213.4237 -44.0802 -1848.0465 0.0000 11394.1487 7213.1104 32853.3895 299.9341 25640.2791 32916.4614 299.9521 PRESSURE: 277000 0 0 0 0 0 0 0 0 0 GPRESSURE: 277000 0 0 0 0 0 0 0 0 0 PRESSAVG: 277000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277000 0 0 0 0 0 0 0 0 0 TIMING: 277000 CPU: 5304.2, 0.0191614/step Wall: 5328.83, 0.0192366/step, 1.20229 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 277000 3675.3391 6014.3877 5181.8925 1231.2595 -42.9960 -1739.1371 0.0000 11378.4273 7249.7343 32948.9074 301.4570 25699.1732 33011.9875 299.9513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 277000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 277000 WRITING COORDINATES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 277100 0 0 0 0 0 0 0 0 0 GPRESSURE: 277100 0 0 0 0 0 0 0 0 0 PRESSAVG: 277100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277100 0 0 0 0 0 0 0 0 0 ENERGY: 277100 3705.2510 6096.8722 5136.0045 1259.9819 -43.7256 -1823.9536 0.0000 11380.5147 7252.7855 32963.7305 301.5838 25710.9450 33022.6492 301.4921 PRESSURE: 277200 0 0 0 0 0 0 0 0 0 GPRESSURE: 277200 0 0 0 0 0 0 0 0 0 PRESSAVG: 277200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277200 0 0 0 0 0 0 0 0 0 ENERGY: 277200 3682.8903 5982.9001 5217.1531 1284.4284 -44.1415 -1819.8471 0.0000 11380.4929 7161.2195 32845.0956 297.7764 25683.8762 32904.5925 299.2391 PRESSURE: 277300 0 0 0 0 0 0 0 0 0 GPRESSURE: 277300 0 0 0 0 0 0 0 0 0 PRESSAVG: 277300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277300 0 0 0 0 0 0 0 0 0 ENERGY: 277300 3657.3562 6026.2706 5178.4020 1223.0779 -44.0686 -1822.2813 0.0000 11378.4074 7200.9042 32798.0682 299.4265 25597.1640 32860.4499 297.0050 PRESSURE: 277400 0 0 0 0 0 0 0 0 0 GPRESSURE: 277400 0 0 0 0 0 0 0 0 0 PRESSAVG: 277400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277400 0 0 0 0 0 0 0 0 0 ENERGY: 277400 3676.8551 6073.5511 5175.8712 1217.6027 -43.3463 -1784.8858 0.0000 11381.3733 7137.2428 32834.2640 296.7794 25697.0212 32893.9637 298.5374 PRESSURE: 277500 0 0 0 0 0 0 0 0 0 GPRESSURE: 277500 0 0 0 0 0 0 0 0 0 PRESSAVG: 277500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277500 0 0 0 0 0 0 0 0 0 ENERGY: 277500 3684.8020 6055.7622 5226.5838 1183.9809 -44.5421 -1844.4066 0.0000 11387.9366 7128.9128 32779.0297 296.4330 25650.1168 32839.7927 297.0121 PRESSURE: 277600 0 0 0 0 0 0 0 0 0 GPRESSURE: 277600 0 0 0 0 0 0 0 0 0 PRESSAVG: 277600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277600 0 0 0 0 0 0 0 0 0 ENERGY: 277600 3669.2544 6138.4985 5119.2112 1249.5078 -45.2298 -1847.9533 0.0000 11395.0793 7053.1304 32731.4986 293.2818 25678.3682 32797.5755 295.2810 PRESSURE: 277700 0 0 0 0 0 0 0 0 0 GPRESSURE: 277700 0 0 0 0 0 0 0 0 0 PRESSAVG: 277700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277700 0 0 0 0 0 0 0 0 0 ENERGY: 277700 3748.1435 5910.3899 5116.0844 1240.7302 -46.3956 -1782.1031 0.0000 11392.7556 7185.7132 32765.3181 298.7949 25579.6049 32822.5394 295.1495 PRESSURE: 277800 0 0 0 0 0 0 0 0 0 GPRESSURE: 277800 0 0 0 0 0 0 0 0 0 PRESSAVG: 277800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277800 0 0 0 0 0 0 0 0 0 ENERGY: 277800 3600.6454 6066.4740 5156.5566 1227.9126 -46.3692 -1745.9881 0.0000 11401.1573 7122.2151 32782.6037 296.1545 25660.3886 32845.3852 296.7810 PRESSURE: 277900 0 0 0 0 0 0 0 0 0 GPRESSURE: 277900 0 0 0 0 0 0 0 0 0 PRESSAVG: 277900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277900 0 0 0 0 0 0 0 0 0 ENERGY: 277900 3697.1582 6099.9138 5175.7811 1254.4020 -46.2538 -1850.2330 0.0000 11405.1427 7123.4737 32859.3847 296.2068 25735.9110 32916.7399 296.6193 PRESSURE: 278000 0 0 0 0 0 0 0 0 0 GPRESSURE: 278000 0 0 0 0 0 0 0 0 0 PRESSAVG: 278000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278000 0 0 0 0 0 0 0 0 0 TIMING: 278000 CPU: 5323.28, 0.0190786/step Wall: 5348.04, 0.019212/step, 1.19542 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 278000 3736.7904 6070.8460 5188.8837 1241.3397 -45.8617 -1840.1668 0.0000 11387.0824 7162.6517 32901.5654 297.8359 25738.9137 32955.6127 297.6729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 278000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 278000 WRITING COORDINATES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 278100 0 0 0 0 0 0 0 0 0 GPRESSURE: 278100 0 0 0 0 0 0 0 0 0 PRESSAVG: 278100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278100 0 0 0 0 0 0 0 0 0 ENERGY: 278100 3649.6670 6052.5932 5197.6024 1231.2255 -44.6512 -1781.9560 0.0000 11379.4688 7292.3840 32976.3338 303.2304 25683.9498 33044.6843 299.8944 PRESSURE: 278200 0 0 0 0 0 0 0 0 0 GPRESSURE: 278200 0 0 0 0 0 0 0 0 0 PRESSAVG: 278200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278200 0 0 0 0 0 0 0 0 0 ENERGY: 278200 3705.4198 6134.1510 5162.9836 1188.6862 -43.9258 -1751.2217 0.0000 11376.3458 7188.7151 32961.1540 298.9197 25772.4389 33019.5512 301.0980 PRESSURE: 278300 0 0 0 0 0 0 0 0 0 GPRESSURE: 278300 0 0 0 0 0 0 0 0 0 PRESSAVG: 278300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278300 0 0 0 0 0 0 0 0 0 ENERGY: 278300 3676.7500 6124.4707 5173.3507 1195.2085 -42.7686 -1772.1942 0.0000 11376.5589 7185.5109 32916.8868 298.7864 25731.3759 32978.0214 300.1523 PRESSURE: 278400 0 0 0 0 0 0 0 0 0 GPRESSURE: 278400 0 0 0 0 0 0 0 0 0 PRESSAVG: 278400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278400 0 0 0 0 0 0 0 0 0 ENERGY: 278400 3708.9558 6005.1661 5156.7181 1228.9050 -44.5193 -1786.4118 0.0000 11366.9320 7224.5356 32860.2816 300.4092 25635.7460 32922.9879 298.3176 PRESSURE: 278500 0 0 0 0 0 0 0 0 0 GPRESSURE: 278500 0 0 0 0 0 0 0 0 0 PRESSAVG: 278500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278500 0 0 0 0 0 0 0 0 0 ENERGY: 278500 3707.3110 6052.3610 5174.6858 1223.5873 -43.0241 -1822.5092 0.0000 11381.6519 7179.8012 32853.8649 298.5490 25674.0637 32915.3592 297.7169 PRESSURE: 278600 0 0 0 0 0 0 0 0 0 GPRESSURE: 278600 0 0 0 0 0 0 0 0 0 PRESSAVG: 278600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278600 0 0 0 0 0 0 0 0 0 ENERGY: 278600 3672.9292 6056.7567 5159.3449 1231.0130 -42.9866 -1786.4317 0.0000 11380.2980 7194.7913 32865.7149 299.1723 25670.9236 32928.3266 296.5577 PRESSURE: 278700 0 0 0 0 0 0 0 0 0 GPRESSURE: 278700 0 0 0 0 0 0 0 0 0 PRESSAVG: 278700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278700 0 0 0 0 0 0 0 0 0 ENERGY: 278700 3677.2248 6146.4772 5172.1570 1266.2289 -44.9691 -1870.9360 0.0000 11371.0500 7154.6791 32871.9118 297.5044 25717.2327 32936.7814 298.1849 PRESSURE: 278800 0 0 0 0 0 0 0 0 0 GPRESSURE: 278800 0 0 0 0 0 0 0 0 0 PRESSAVG: 278800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278800 0 0 0 0 0 0 0 0 0 ENERGY: 278800 3627.3719 6035.1743 5187.3350 1232.9356 -44.6452 -1684.7835 0.0000 11367.1888 7139.9488 32860.5256 296.8919 25720.5768 32920.0095 298.6338 PRESSURE: 278900 0 0 0 0 0 0 0 0 0 GPRESSURE: 278900 0 0 0 0 0 0 0 0 0 PRESSAVG: 278900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278900 0 0 0 0 0 0 0 0 0 ENERGY: 278900 3678.1665 6094.0227 5206.7101 1190.6372 -42.6365 -1815.8004 0.0000 11367.0500 7140.6166 32818.7662 296.9197 25678.1497 32882.3073 298.0851 PRESSURE: 279000 0 0 0 0 0 0 0 0 0 GPRESSURE: 279000 0 0 0 0 0 0 0 0 0 PRESSAVG: 279000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279000 0 0 0 0 0 0 0 0 0 TIMING: 279000 CPU: 5342.37, 0.0190926/step Wall: 5367.2, 0.0191627/step, 1.18702 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 279000 3706.1680 6064.0113 5214.3515 1220.8372 -42.7870 -1812.6326 0.0000 11364.0930 7124.3630 32838.4044 296.2438 25714.0414 32895.8040 297.1268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 279000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 279000 WRITING COORDINATES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 279100 0 0 0 0 0 0 0 0 0 GPRESSURE: 279100 0 0 0 0 0 0 0 0 0 PRESSAVG: 279100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279100 0 0 0 0 0 0 0 0 0 ENERGY: 279100 3728.4553 6057.8518 5162.8770 1182.6098 -43.3172 -1776.0887 0.0000 11367.6309 7170.9383 32850.9572 298.1805 25680.0189 32912.8898 296.9488 PRESSURE: 279200 0 0 0 0 0 0 0 0 0 GPRESSURE: 279200 0 0 0 0 0 0 0 0 0 PRESSAVG: 279200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279200 0 0 0 0 0 0 0 0 0 ENERGY: 279200 3696.3836 6123.2550 5175.4937 1203.5412 -42.3138 -1834.4037 0.0000 11371.5425 7064.5623 32758.0608 293.7572 25693.4985 32823.2883 296.6947 PRESSURE: 279300 0 0 0 0 0 0 0 0 0 GPRESSURE: 279300 0 0 0 0 0 0 0 0 0 PRESSAVG: 279300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279300 0 0 0 0 0 0 0 0 0 ENERGY: 279300 3714.4500 6003.8509 5197.3185 1257.1148 -42.1578 -1773.4538 0.0000 11365.8528 7061.2406 32784.2160 293.6191 25722.9755 32847.4625 296.6826 PRESSURE: 279400 0 0 0 0 0 0 0 0 0 GPRESSURE: 279400 0 0 0 0 0 0 0 0 0 PRESSAVG: 279400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279400 0 0 0 0 0 0 0 0 0 ENERGY: 279400 3675.5951 6098.8959 5174.6056 1213.1633 -42.4695 -1816.8693 0.0000 11375.8484 7101.3959 32780.1654 295.2888 25678.7696 32837.8571 296.0619 PRESSURE: 279500 0 0 0 0 0 0 0 0 0 GPRESSURE: 279500 0 0 0 0 0 0 0 0 0 PRESSAVG: 279500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279500 0 0 0 0 0 0 0 0 0 ENERGY: 279500 3746.3820 6096.3160 5170.5491 1229.4275 -44.1910 -1864.0782 0.0000 11365.6052 7128.9681 32828.9788 296.4353 25700.0107 32894.8253 296.8245 PRESSURE: 279600 0 0 0 0 0 0 0 0 0 GPRESSURE: 279600 0 0 0 0 0 0 0 0 0 PRESSAVG: 279600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279600 0 0 0 0 0 0 0 0 0 ENERGY: 279600 3661.6403 6036.3181 5180.0909 1264.0292 -44.8025 -1826.5793 0.0000 11368.6716 7231.2300 32870.5982 300.6875 25639.3683 32932.2898 298.3080 PRESSURE: 279700 0 0 0 0 0 0 0 0 0 GPRESSURE: 279700 0 0 0 0 0 0 0 0 0 PRESSAVG: 279700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279700 0 0 0 0 0 0 0 0 0 ENERGY: 279700 3688.8494 5969.7851 5194.2897 1236.6919 -46.1441 -1809.7084 0.0000 11372.5258 7337.5108 32943.8002 305.1069 25606.2894 33004.6665 298.8400 PRESSURE: 279800 0 0 0 0 0 0 0 0 0 GPRESSURE: 279800 0 0 0 0 0 0 0 0 0 PRESSAVG: 279800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279800 0 0 0 0 0 0 0 0 0 ENERGY: 279800 3738.2070 6020.3432 5178.9412 1217.4452 -46.3201 -1774.9084 0.0000 11368.3748 7286.2426 32988.3254 302.9751 25702.0828 33053.7777 299.9665 PRESSURE: 279900 0 0 0 0 0 0 0 0 0 GPRESSURE: 279900 0 0 0 0 0 0 0 0 0 PRESSAVG: 279900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279900 0 0 0 0 0 0 0 0 0 ENERGY: 279900 3758.4579 6050.2630 5241.5637 1217.3861 -46.2438 -1791.1273 0.0000 11368.2058 7211.3198 33009.8251 299.8596 25798.5053 33069.2004 301.1398 PRESSURE: 280000 0 0 0 0 0 0 0 0 0 GPRESSURE: 280000 0 0 0 0 0 0 0 0 0 PRESSAVG: 280000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280000 0 0 0 0 0 0 0 0 0 TIMING: 280000 CPU: 5361.48, 0.0191136/step Wall: 5386.46, 0.0192542/step, 1.18734 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280000 3681.2959 6007.9099 5232.8018 1302.8863 -46.5666 -1791.5241 0.0000 11373.0251 7211.9790 32971.8072 299.8870 25759.8282 33035.5116 300.7063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 280100 0 0 0 0 0 0 0 0 0 GPRESSURE: 280100 0 0 0 0 0 0 0 0 0 PRESSAVG: 280100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280100 0 0 0 0 0 0 0 0 0 ENERGY: 280100 3684.5430 6080.2128 5234.4834 1241.5352 -47.9816 -1844.7189 0.0000 11381.6351 7256.5792 32986.2883 301.7416 25729.7091 33048.4253 301.0917 PRESSURE: 280200 0 0 0 0 0 0 0 0 0 GPRESSURE: 280200 0 0 0 0 0 0 0 0 0 PRESSAVG: 280200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280200 0 0 0 0 0 0 0 0 0 ENERGY: 280200 3763.2806 5998.3379 5190.8474 1273.0372 -45.3535 -1808.8026 0.0000 11379.5222 7265.7727 33016.6419 302.1239 25750.8691 33079.5279 299.9832 LDB: ============= START OF LOAD BALANCING ============== 5392.35 LDB: ============== END OF LOAD BALANCING =============== 5392.35 LDB: =============== DONE WITH MIGRATION ================ 5392.35 PRESSURE: 280300 0 0 0 0 0 0 0 0 0 GPRESSURE: 280300 0 0 0 0 0 0 0 0 0 PRESSAVG: 280300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280300 0 0 0 0 0 0 0 0 0 ENERGY: 280300 3607.8998 6092.8413 5165.9870 1222.3801 -44.2772 -1839.0256 0.0000 11383.7699 7271.2862 32860.8615 302.3531 25589.5753 32924.6313 299.3053 LDB: ============= START OF LOAD BALANCING ============== 5394.28 LDB: ============== END OF LOAD BALANCING =============== 5394.28 LDB: =============== DONE WITH MIGRATION ================ 5394.28 PRESSURE: 280400 0 0 0 0 0 0 0 0 0 GPRESSURE: 280400 0 0 0 0 0 0 0 0 0 PRESSAVG: 280400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280400 0 0 0 0 0 0 0 0 0 ENERGY: 280400 3735.9255 6022.9632 5140.1282 1252.8105 -45.1765 -1794.4517 0.0000 11377.9310 7210.5174 32900.6476 299.8263 25690.1302 32961.3373 299.6867 PRESSURE: 280500 0 0 0 0 0 0 0 0 0 GPRESSURE: 280500 0 0 0 0 0 0 0 0 0 PRESSAVG: 280500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280500 0 0 0 0 0 0 0 0 0 ENERGY: 280500 3755.1999 6111.3767 5150.0495 1232.1220 -43.4608 -1794.7214 0.0000 11377.8304 7091.7180 32880.1142 294.8864 25788.3962 32943.0678 299.2948 PRESSURE: 280600 0 0 0 0 0 0 0 0 0 GPRESSURE: 280600 0 0 0 0 0 0 0 0 0 PRESSAVG: 280600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280600 0 0 0 0 0 0 0 0 0 ENERGY: 280600 3813.7250 6030.7501 5156.7662 1212.6626 -41.8320 -1812.6203 0.0000 11374.0301 7164.8153 32898.2969 297.9259 25733.4816 32953.8016 299.3403 PRESSURE: 280700 0 0 0 0 0 0 0 0 0 GPRESSURE: 280700 0 0 0 0 0 0 0 0 0 PRESSAVG: 280700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280700 0 0 0 0 0 0 0 0 0 ENERGY: 280700 3806.5773 5963.7758 5173.4651 1236.5357 -45.1894 -1812.6896 0.0000 11373.8561 7194.2055 32890.5365 299.1480 25696.3310 32953.9223 298.5360 PRESSURE: 280800 0 0 0 0 0 0 0 0 0 GPRESSURE: 280800 0 0 0 0 0 0 0 0 0 PRESSAVG: 280800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280800 0 0 0 0 0 0 0 0 0 ENERGY: 280800 3790.7242 6063.2782 5206.6067 1211.1722 -44.7220 -1861.0595 0.0000 11360.0368 7141.9336 32867.9702 296.9744 25726.0366 32931.4832 299.5887 PRESSURE: 280900 0 0 0 0 0 0 0 0 0 GPRESSURE: 280900 0 0 0 0 0 0 0 0 0 PRESSAVG: 280900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280900 0 0 0 0 0 0 0 0 0 ENERGY: 280900 3748.2913 5982.7410 5190.2376 1282.7277 -43.8310 -1763.8575 0.0000 11364.3989 7062.4123 32823.1203 293.6678 25760.7080 32888.9640 297.7680 PRESSURE: 281000 0 0 0 0 0 0 0 0 0 GPRESSURE: 281000 0 0 0 0 0 0 0 0 0 PRESSAVG: 281000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281000 0 0 0 0 0 0 0 0 0 TIMING: 281000 CPU: 5380.63, 0.0191505/step Wall: 5405.68, 0.0192196/step, 1.17987 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 281000 3697.6057 6059.8751 5179.6207 1281.4260 -44.1034 -1799.2818 0.0000 11377.6712 7115.6632 32868.4769 295.8821 25752.8137 32927.6442 297.2574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 281000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 281000 WRITING COORDINATES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 281100 0 0 0 0 0 0 0 0 0 GPRESSURE: 281100 0 0 0 0 0 0 0 0 0 PRESSAVG: 281100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281100 0 0 0 0 0 0 0 0 0 ENERGY: 281100 3723.9689 6102.2792 5192.9714 1214.0715 -43.3307 -1818.5764 0.0000 11376.9834 7164.9266 32913.2939 297.9305 25748.3673 32977.4981 299.7546 PRESSURE: 281200 0 0 0 0 0 0 0 0 0 GPRESSURE: 281200 0 0 0 0 0 0 0 0 0 PRESSAVG: 281200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281200 0 0 0 0 0 0 0 0 0 ENERGY: 281200 3777.2825 6163.8030 5222.1488 1161.5638 -43.3433 -1853.2159 0.0000 11371.7748 7218.4535 33018.4671 300.1563 25800.0136 33075.0066 299.8900 PRESSURE: 281300 0 0 0 0 0 0 0 0 0 GPRESSURE: 281300 0 0 0 0 0 0 0 0 0 PRESSAVG: 281300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281300 0 0 0 0 0 0 0 0 0 ENERGY: 281300 3738.7133 6045.0337 5172.7163 1201.6534 -44.9065 -1836.7603 0.0000 11381.7993 7287.1278 32945.3769 303.0119 25658.2491 33008.5503 300.6344 PRESSURE: 281400 0 0 0 0 0 0 0 0 0 GPRESSURE: 281400 0 0 0 0 0 0 0 0 0 PRESSAVG: 281400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281400 0 0 0 0 0 0 0 0 0 ENERGY: 281400 3734.3560 6001.9514 5162.0297 1209.8624 -45.7591 -1765.5140 0.0000 11382.2431 7197.1840 32876.3536 299.2718 25679.1696 32936.8438 299.9976 PRESSURE: 281500 0 0 0 0 0 0 0 0 0 GPRESSURE: 281500 0 0 0 0 0 0 0 0 0 PRESSAVG: 281500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281500 0 0 0 0 0 0 0 0 0 ENERGY: 281500 3685.7099 5945.6780 5161.9646 1239.4662 -44.7367 -1742.4221 0.0000 11384.6779 7158.4564 32788.7942 297.6615 25630.3378 32849.4097 296.8330 PRESSURE: 281600 0 0 0 0 0 0 0 0 0 GPRESSURE: 281600 0 0 0 0 0 0 0 0 0 PRESSAVG: 281600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281600 0 0 0 0 0 0 0 0 0 ENERGY: 281600 3780.8448 5942.9508 5165.4078 1237.4648 -45.4164 -1835.1385 0.0000 11390.4076 7136.0997 32772.6206 296.7318 25636.5210 32831.7908 294.8936 PRESSURE: 281700 0 0 0 0 0 0 0 0 0 GPRESSURE: 281700 0 0 0 0 0 0 0 0 0 PRESSAVG: 281700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281700 0 0 0 0 0 0 0 0 0 ENERGY: 281700 3677.4573 6074.8985 5151.0539 1223.1808 -46.0389 -1823.7903 0.0000 11391.4654 7155.8185 32804.0451 297.5518 25648.2267 32856.0993 297.2020 PRESSURE: 281800 0 0 0 0 0 0 0 0 0 GPRESSURE: 281800 0 0 0 0 0 0 0 0 0 PRESSAVG: 281800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281800 0 0 0 0 0 0 0 0 0 ENERGY: 281800 3741.5109 6016.9782 5126.1803 1268.1325 -45.7908 -1833.3305 0.0000 11398.0221 7185.5564 32857.2591 298.7883 25671.7027 32926.5964 298.3160 PRESSURE: 281900 0 0 0 0 0 0 0 0 0 GPRESSURE: 281900 0 0 0 0 0 0 0 0 0 PRESSAVG: 281900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281900 0 0 0 0 0 0 0 0 0 ENERGY: 281900 3665.9637 6062.9991 5178.0223 1233.6870 -45.4489 -1821.4414 0.0000 11391.5902 7197.4660 32862.8380 299.2836 25665.3721 32923.1997 298.0719 PRESSURE: 282000 0 0 0 0 0 0 0 0 0 GPRESSURE: 282000 0 0 0 0 0 0 0 0 0 PRESSAVG: 282000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282000 0 0 0 0 0 0 0 0 0 TIMING: 282000 CPU: 5399.73, 0.0190923/step Wall: 5424.88, 0.0192045/step, 1.17361 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 282000 3779.4364 5915.5315 5184.4238 1273.1848 -46.4366 -1832.1026 0.0000 11385.4444 7228.1290 32887.6107 300.5586 25659.4817 32953.7910 298.9278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 282000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 282000 WRITING COORDINATES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 282100 0 0 0 0 0 0 0 0 0 GPRESSURE: 282100 0 0 0 0 0 0 0 0 0 PRESSAVG: 282100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282100 0 0 0 0 0 0 0 0 0 ENERGY: 282100 3770.7967 6088.1367 5124.7460 1215.7385 -46.7748 -1781.7788 0.0000 11375.2191 7176.8112 32922.8946 298.4247 25746.0833 32988.0720 299.1511 PRESSURE: 282200 0 0 0 0 0 0 0 0 0 GPRESSURE: 282200 0 0 0 0 0 0 0 0 0 PRESSAVG: 282200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282200 0 0 0 0 0 0 0 0 0 ENERGY: 282200 3746.9018 6009.2509 5174.3178 1274.6093 -46.2843 -1772.0676 0.0000 11380.0013 7144.2697 32910.9988 297.0716 25766.7291 32968.7170 299.7732 PRESSURE: 282300 0 0 0 0 0 0 0 0 0 GPRESSURE: 282300 0 0 0 0 0 0 0 0 0 PRESSAVG: 282300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282300 0 0 0 0 0 0 0 0 0 ENERGY: 282300 3735.0717 6095.9726 5106.2877 1305.5322 -45.3308 -1831.7542 0.0000 11382.2160 7272.6352 33020.6303 302.4092 25747.9951 33084.6059 300.1880 PRESSURE: 282400 0 0 0 0 0 0 0 0 0 GPRESSURE: 282400 0 0 0 0 0 0 0 0 0 PRESSAVG: 282400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282400 0 0 0 0 0 0 0 0 0 ENERGY: 282400 3718.8398 6061.7875 5180.1585 1249.1646 -45.1060 -1773.8069 0.0000 11380.2814 7231.3382 33002.6570 300.6920 25771.3188 33064.9952 300.9501 PRESSURE: 282500 0 0 0 0 0 0 0 0 0 GPRESSURE: 282500 0 0 0 0 0 0 0 0 0 PRESSAVG: 282500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282500 0 0 0 0 0 0 0 0 0 ENERGY: 282500 3746.4808 5992.7373 5193.6750 1281.5076 -43.9870 -1755.2485 0.0000 11374.2363 7224.6235 33014.0252 300.4128 25789.4017 33066.0309 300.8677 PRESSURE: 282600 0 0 0 0 0 0 0 0 0 GPRESSURE: 282600 0 0 0 0 0 0 0 0 0 PRESSAVG: 282600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282600 0 0 0 0 0 0 0 0 0 ENERGY: 282600 3759.3145 6105.7152 5154.0031 1218.7181 -44.2331 -1837.2838 0.0000 11383.0537 7250.6827 32989.9703 301.4964 25739.2876 33052.4657 301.1602 PRESSURE: 282700 0 0 0 0 0 0 0 0 0 GPRESSURE: 282700 0 0 0 0 0 0 0 0 0 PRESSAVG: 282700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282700 0 0 0 0 0 0 0 0 0 ENERGY: 282700 3721.3080 6103.6118 5188.4326 1234.5307 -45.1413 -1790.3861 0.0000 11381.9829 7200.2959 32994.6344 299.4012 25794.3385 33053.8587 300.4896 PRESSURE: 282800 0 0 0 0 0 0 0 0 0 GPRESSURE: 282800 0 0 0 0 0 0 0 0 0 PRESSAVG: 282800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282800 0 0 0 0 0 0 0 0 0 ENERGY: 282800 3761.5302 6085.6624 5172.8735 1226.2870 -45.6126 -1867.2090 0.0000 11381.8157 7155.0577 32870.4049 297.5201 25715.3472 32930.6116 300.8041 PRESSURE: 282900 0 0 0 0 0 0 0 0 0 GPRESSURE: 282900 0 0 0 0 0 0 0 0 0 PRESSAVG: 282900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282900 0 0 0 0 0 0 0 0 0 ENERGY: 282900 3702.2059 6048.9609 5152.8874 1268.7430 -44.2593 -1813.5326 0.0000 11383.0978 7092.6901 32790.7931 294.9268 25698.1030 32850.0661 296.9013 PRESSURE: 283000 0 0 0 0 0 0 0 0 0 GPRESSURE: 283000 0 0 0 0 0 0 0 0 0 PRESSAVG: 283000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283000 0 0 0 0 0 0 0 0 0 TIMING: 283000 CPU: 5418.82, 0.0190899/step Wall: 5444.04, 0.0191587/step, 1.16549 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 283000 3723.9174 6027.9347 5121.2966 1263.9699 -45.0021 -1836.6228 0.0000 11396.7838 7156.3081 32808.5855 297.5721 25652.2774 32875.0391 296.7007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 283000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 283000 WRITING COORDINATES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 283100 0 0 0 0 0 0 0 0 0 GPRESSURE: 283100 0 0 0 0 0 0 0 0 0 PRESSAVG: 283100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283100 0 0 0 0 0 0 0 0 0 ENERGY: 283100 3793.1262 6030.1986 5156.9865 1243.3344 -43.8806 -1825.0456 0.0000 11396.6599 7067.6193 32818.9988 293.8843 25751.3794 32879.3913 297.3961 PRESSURE: 283200 0 0 0 0 0 0 0 0 0 GPRESSURE: 283200 0 0 0 0 0 0 0 0 0 PRESSAVG: 283200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283200 0 0 0 0 0 0 0 0 0 ENERGY: 283200 3697.0205 6080.3718 5207.4046 1229.3333 -44.4882 -1842.8697 0.0000 11387.6458 7227.6365 32942.0546 300.5381 25714.4181 33009.0100 299.0673 PRESSURE: 283300 0 0 0 0 0 0 0 0 0 GPRESSURE: 283300 0 0 0 0 0 0 0 0 0 PRESSAVG: 283300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283300 0 0 0 0 0 0 0 0 0 ENERGY: 283300 3767.1937 6057.8300 5162.1042 1236.5940 -44.1187 -1811.7961 0.0000 11381.7575 7162.1447 32911.7094 297.8148 25749.5647 32971.1738 298.3744 PRESSURE: 283400 0 0 0 0 0 0 0 0 0 GPRESSURE: 283400 0 0 0 0 0 0 0 0 0 PRESSAVG: 283400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283400 0 0 0 0 0 0 0 0 0 ENERGY: 283400 3740.6490 6084.2653 5142.0944 1229.1800 -44.1818 -1819.2069 0.0000 11376.4292 7317.5799 33026.8091 304.2781 25709.2293 33089.8024 301.2384 PRESSURE: 283500 0 0 0 0 0 0 0 0 0 GPRESSURE: 283500 0 0 0 0 0 0 0 0 0 PRESSAVG: 283500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283500 0 0 0 0 0 0 0 0 0 ENERGY: 283500 3787.7459 6062.6610 5204.7355 1236.6408 -45.1752 -1849.1847 0.0000 11381.7009 7195.2924 32974.4164 299.1932 25779.1240 33037.7390 300.7509 PRESSURE: 283600 0 0 0 0 0 0 0 0 0 GPRESSURE: 283600 0 0 0 0 0 0 0 0 0 PRESSAVG: 283600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283600 0 0 0 0 0 0 0 0 0 ENERGY: 283600 3800.3431 6049.4354 5140.4764 1229.9159 -44.5956 -1834.6852 0.0000 11385.6088 7247.3837 32973.8824 301.3592 25726.4988 33028.9675 300.7856 PRESSURE: 283700 0 0 0 0 0 0 0 0 0 GPRESSURE: 283700 0 0 0 0 0 0 0 0 0 PRESSAVG: 283700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283700 0 0 0 0 0 0 0 0 0 ENERGY: 283700 3731.0911 6102.3748 5177.0712 1218.9993 -44.9343 -1793.3464 0.0000 11388.3882 7246.7129 33026.3567 301.3313 25779.6438 33081.9944 300.5693 PRESSURE: 283800 0 0 0 0 0 0 0 0 0 GPRESSURE: 283800 0 0 0 0 0 0 0 0 0 PRESSAVG: 283800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283800 0 0 0 0 0 0 0 0 0 ENERGY: 283800 3681.4517 6062.2031 5214.1714 1204.4035 -44.1472 -1787.0133 0.0000 11386.5540 7287.4438 33005.0670 303.0250 25717.6232 33067.8622 300.6047 PRESSURE: 283900 0 0 0 0 0 0 0 0 0 GPRESSURE: 283900 0 0 0 0 0 0 0 0 0 PRESSAVG: 283900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283900 0 0 0 0 0 0 0 0 0 ENERGY: 283900 3765.5221 6112.1932 5174.8772 1240.9850 -44.1834 -1874.5577 0.0000 11388.6044 7268.4789 33031.9196 302.2364 25763.4407 33096.4584 301.0282 PRESSURE: 284000 0 0 0 0 0 0 0 0 0 GPRESSURE: 284000 0 0 0 0 0 0 0 0 0 PRESSAVG: 284000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284000 0 0 0 0 0 0 0 0 0 TIMING: 284000 CPU: 5437.91, 0.0190976/step Wall: 5463.2, 0.0191645/step, 1.16052 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 284000 3833.6428 6005.6826 5147.3693 1215.8527 -45.3352 -1794.0504 0.0000 11379.5927 7296.6194 33039.3740 303.4065 25742.7546 33102.5790 301.1471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 284000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 284000 WRITING COORDINATES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 284100 0 0 0 0 0 0 0 0 0 GPRESSURE: 284100 0 0 0 0 0 0 0 0 0 PRESSAVG: 284100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284100 0 0 0 0 0 0 0 0 0 ENERGY: 284100 3711.6292 6104.5738 5145.9006 1235.9156 -44.3220 -1842.5206 0.0000 11382.9582 7285.9582 32980.0930 302.9632 25694.1348 33045.8338 300.2693 PRESSURE: 284200 0 0 0 0 0 0 0 0 0 GPRESSURE: 284200 0 0 0 0 0 0 0 0 0 PRESSAVG: 284200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284200 0 0 0 0 0 0 0 0 0 ENERGY: 284200 3676.8740 6106.7511 5202.4588 1229.8047 -44.1464 -1773.8555 0.0000 11382.5215 7199.2631 32979.6714 299.3583 25780.4083 33038.0848 301.6268 LDB: ============= START OF LOAD BALANCING ============== 5469.1 LDB: ============== END OF LOAD BALANCING =============== 5469.1 LDB: =============== DONE WITH MIGRATION ================ 5469.1 PRESSURE: 284300 0 0 0 0 0 0 0 0 0 GPRESSURE: 284300 0 0 0 0 0 0 0 0 0 PRESSAVG: 284300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284300 0 0 0 0 0 0 0 0 0 ENERGY: 284300 3746.0337 6039.7675 5227.1737 1270.6500 -45.5744 -1853.7296 0.0000 11390.9517 7181.1866 32956.4592 298.6066 25775.2727 33015.6993 300.0179 LDB: ============= START OF LOAD BALANCING ============== 5471.04 LDB: ============== END OF LOAD BALANCING =============== 5471.04 LDB: =============== DONE WITH MIGRATION ================ 5471.04 PRESSURE: 284400 0 0 0 0 0 0 0 0 0 GPRESSURE: 284400 0 0 0 0 0 0 0 0 0 PRESSAVG: 284400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284400 0 0 0 0 0 0 0 0 0 ENERGY: 284400 3647.0517 6094.1245 5160.6634 1203.1828 -47.4488 -1764.5072 0.0000 11383.1038 7254.4989 32930.6690 301.6551 25676.1701 32989.9656 300.0359 PRESSURE: 284500 0 0 0 0 0 0 0 0 0 GPRESSURE: 284500 0 0 0 0 0 0 0 0 0 PRESSAVG: 284500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284500 0 0 0 0 0 0 0 0 0 ENERGY: 284500 3666.0175 6084.0530 5180.0636 1243.1156 -48.9002 -1822.7380 0.0000 11383.3717 7166.8334 32851.8166 298.0098 25684.9833 32915.0067 298.4878 PRESSURE: 284600 0 0 0 0 0 0 0 0 0 GPRESSURE: 284600 0 0 0 0 0 0 0 0 0 PRESSAVG: 284600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284600 0 0 0 0 0 0 0 0 0 ENERGY: 284600 3789.2402 6030.9297 5183.1501 1253.4940 -45.7247 -1796.1891 0.0000 11382.1200 7119.1196 32916.1398 296.0258 25797.0202 32978.5462 299.3069 PRESSURE: 284700 0 0 0 0 0 0 0 0 0 GPRESSURE: 284700 0 0 0 0 0 0 0 0 0 PRESSAVG: 284700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284700 0 0 0 0 0 0 0 0 0 ENERGY: 284700 3668.3616 6122.3527 5147.6732 1227.4860 -45.3175 -1825.7722 0.0000 11388.3257 7244.8918 32928.0014 301.2556 25683.1095 32993.7833 300.3117 PRESSURE: 284800 0 0 0 0 0 0 0 0 0 GPRESSURE: 284800 0 0 0 0 0 0 0 0 0 PRESSAVG: 284800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284800 0 0 0 0 0 0 0 0 0 ENERGY: 284800 3738.8080 6111.4924 5171.9796 1225.2339 -46.2072 -1804.1669 0.0000 11370.5868 7147.8176 32915.5440 297.2191 25767.7265 32977.8906 299.4310 PRESSURE: 284900 0 0 0 0 0 0 0 0 0 GPRESSURE: 284900 0 0 0 0 0 0 0 0 0 PRESSAVG: 284900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284900 0 0 0 0 0 0 0 0 0 ENERGY: 284900 3718.8499 5995.3434 5185.1908 1275.7785 -45.4164 -1799.2641 0.0000 11370.0095 7087.1257 32787.6172 294.6954 25700.4916 32845.1162 297.3157 PRESSURE: 285000 0 0 0 0 0 0 0 0 0 GPRESSURE: 285000 0 0 0 0 0 0 0 0 0 PRESSAVG: 285000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285000 0 0 0 0 0 0 0 0 0 TIMING: 285000 CPU: 5457.06, 0.0191463/step Wall: 5482.44, 0.019238/step, 1.15962 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 285000 3725.6946 6063.5481 5177.4242 1225.3916 -44.6073 -1812.4782 0.0000 11373.9687 7134.1774 32843.1190 296.6519 25708.9416 32903.1780 296.2007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 285100 0 0 0 0 0 0 0 0 0 GPRESSURE: 285100 0 0 0 0 0 0 0 0 0 PRESSAVG: 285100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285100 0 0 0 0 0 0 0 0 0 ENERGY: 285100 3800.5225 6083.0993 5159.8256 1231.5131 -43.7390 -1856.6426 0.0000 11373.3988 7086.6278 32834.6055 294.6747 25747.9777 32886.2302 298.0973 PRESSURE: 285200 0 0 0 0 0 0 0 0 0 GPRESSURE: 285200 0 0 0 0 0 0 0 0 0 PRESSAVG: 285200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285200 0 0 0 0 0 0 0 0 0 ENERGY: 285200 3731.9347 5940.6046 5197.1468 1209.6970 -45.6670 -1771.3345 0.0000 11377.0520 7267.8882 32907.3218 302.2118 25639.4336 32972.7490 298.9778 PRESSURE: 285300 0 0 0 0 0 0 0 0 0 GPRESSURE: 285300 0 0 0 0 0 0 0 0 0 PRESSAVG: 285300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285300 0 0 0 0 0 0 0 0 0 ENERGY: 285300 3807.9437 6009.6102 5143.4663 1256.5299 -44.1843 -1842.6543 0.0000 11381.4068 7210.8962 32923.0144 299.8420 25712.1183 32989.4581 298.8527 PRESSURE: 285400 0 0 0 0 0 0 0 0 0 GPRESSURE: 285400 0 0 0 0 0 0 0 0 0 PRESSAVG: 285400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285400 0 0 0 0 0 0 0 0 0 ENERGY: 285400 3744.1468 6172.6876 5176.6019 1207.2812 -44.5444 -1826.1429 0.0000 11380.1501 7085.1705 32895.3508 294.6141 25810.1803 32953.7167 299.1966 PRESSURE: 285500 0 0 0 0 0 0 0 0 0 GPRESSURE: 285500 0 0 0 0 0 0 0 0 0 PRESSAVG: 285500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285500 0 0 0 0 0 0 0 0 0 ENERGY: 285500 3694.9669 6070.5449 5164.7668 1249.3948 -45.4487 -1837.6008 0.0000 11388.5391 7121.3390 32806.5020 296.1181 25685.1630 32871.1454 296.8152 PRESSURE: 285600 0 0 0 0 0 0 0 0 0 GPRESSURE: 285600 0 0 0 0 0 0 0 0 0 PRESSAVG: 285600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285600 0 0 0 0 0 0 0 0 0 ENERGY: 285600 3676.5011 5996.2792 5226.9604 1247.1535 -45.2886 -1809.2049 0.0000 11386.1811 7155.2500 32833.8319 297.5281 25678.5818 32900.2072 297.2455 PRESSURE: 285700 0 0 0 0 0 0 0 0 0 GPRESSURE: 285700 0 0 0 0 0 0 0 0 0 PRESSAVG: 285700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285700 0 0 0 0 0 0 0 0 0 ENERGY: 285700 3623.4410 6097.5297 5159.8696 1222.2606 -44.0086 -1837.7278 0.0000 11381.7432 7232.2115 32835.3193 300.7283 25603.1078 32899.1687 297.8917 PRESSURE: 285800 0 0 0 0 0 0 0 0 0 GPRESSURE: 285800 0 0 0 0 0 0 0 0 0 PRESSAVG: 285800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285800 0 0 0 0 0 0 0 0 0 ENERGY: 285800 3693.3580 6045.5419 5134.4413 1236.3669 -45.3273 -1817.3773 0.0000 11389.2158 7197.1338 32833.3532 299.2697 25636.2193 32902.3250 297.5055 PRESSURE: 285900 0 0 0 0 0 0 0 0 0 GPRESSURE: 285900 0 0 0 0 0 0 0 0 0 PRESSAVG: 285900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285900 0 0 0 0 0 0 0 0 0 ENERGY: 285900 3631.6663 6146.9184 5119.9977 1190.7337 -43.8457 -1759.8547 0.0000 11386.5661 7154.3717 32826.5535 297.4916 25672.1818 32882.5934 297.9371 PRESSURE: 286000 0 0 0 0 0 0 0 0 0 GPRESSURE: 286000 0 0 0 0 0 0 0 0 0 PRESSAVG: 286000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286000 0 0 0 0 0 0 0 0 0 TIMING: 286000 CPU: 5476.14, 0.0190852/step Wall: 5501.61, 0.0191668/step, 1.15001 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 286000 3687.7913 6011.4647 5176.3427 1234.2036 -44.8847 -1709.0190 0.0000 11371.4991 7128.1635 32855.5611 296.4018 25727.3976 32922.1536 298.7968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 286000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 286000 WRITING COORDINATES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286100 0 0 0 0 0 0 0 0 0 GPRESSURE: 286100 0 0 0 0 0 0 0 0 0 PRESSAVG: 286100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286100 0 0 0 0 0 0 0 0 0 ENERGY: 286100 3712.4879 6007.9299 5207.8456 1271.1672 -45.7471 -1795.2723 0.0000 11374.9837 7184.0911 32917.4860 298.7274 25733.3949 32983.4565 299.2544 PRESSURE: 286200 0 0 0 0 0 0 0 0 0 GPRESSURE: 286200 0 0 0 0 0 0 0 0 0 PRESSAVG: 286200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286200 0 0 0 0 0 0 0 0 0 ENERGY: 286200 3724.7160 6034.6105 5189.2856 1230.8782 -46.2531 -1796.8052 0.0000 11382.1884 7259.9441 32978.5645 301.8815 25718.6204 33035.3421 300.3889 PRESSURE: 286300 0 0 0 0 0 0 0 0 0 GPRESSURE: 286300 0 0 0 0 0 0 0 0 0 PRESSAVG: 286300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286300 0 0 0 0 0 0 0 0 0 ENERGY: 286300 3678.5256 6097.2775 5163.7034 1285.5389 -45.6916 -1834.5279 0.0000 11382.4968 7227.3440 32954.6667 300.5259 25727.3227 33020.0771 299.4196 PRESSURE: 286400 0 0 0 0 0 0 0 0 0 GPRESSURE: 286400 0 0 0 0 0 0 0 0 0 PRESSAVG: 286400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286400 0 0 0 0 0 0 0 0 0 ENERGY: 286400 3660.5237 6123.5377 5150.6860 1284.8280 -46.0855 -1793.2934 0.0000 11383.1440 7218.3254 32981.6659 300.1509 25763.3405 33047.9696 300.5808 PRESSURE: 286500 0 0 0 0 0 0 0 0 0 GPRESSURE: 286500 0 0 0 0 0 0 0 0 0 PRESSAVG: 286500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286500 0 0 0 0 0 0 0 0 0 ENERGY: 286500 3701.8329 6107.2724 5162.1374 1230.8628 -45.3693 -1784.4625 0.0000 11386.6196 7240.4721 32999.3654 301.0718 25758.8933 33062.4023 300.6830 PRESSURE: 286600 0 0 0 0 0 0 0 0 0 GPRESSURE: 286600 0 0 0 0 0 0 0 0 0 PRESSAVG: 286600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286600 0 0 0 0 0 0 0 0 0 ENERGY: 286600 3669.5433 6094.0465 5169.3733 1259.2094 -45.3525 -1793.5624 0.0000 11380.8457 7163.4666 32897.5698 297.8698 25734.1033 32959.8673 300.4792 PRESSURE: 286700 0 0 0 0 0 0 0 0 0 GPRESSURE: 286700 0 0 0 0 0 0 0 0 0 PRESSAVG: 286700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286700 0 0 0 0 0 0 0 0 0 ENERGY: 286700 3704.3969 6143.0030 5159.5328 1238.9318 -46.5154 -1789.5027 0.0000 11377.9795 7114.6337 32902.4597 295.8392 25787.8260 32958.8198 299.6195 PRESSURE: 286800 0 0 0 0 0 0 0 0 0 GPRESSURE: 286800 0 0 0 0 0 0 0 0 0 PRESSAVG: 286800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286800 0 0 0 0 0 0 0 0 0 ENERGY: 286800 3749.1326 6047.5312 5137.4174 1255.8512 -43.3386 -1882.6712 0.0000 11380.2970 7198.7166 32842.9361 299.3356 25644.2195 32908.3625 299.0354 PRESSURE: 286900 0 0 0 0 0 0 0 0 0 GPRESSURE: 286900 0 0 0 0 0 0 0 0 0 PRESSAVG: 286900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286900 0 0 0 0 0 0 0 0 0 ENERGY: 286900 3739.6023 6120.1475 5170.1990 1204.8832 -43.1242 -1862.1274 0.0000 11379.8912 7178.4263 32887.8979 298.4919 25709.4716 32950.2713 298.4382 PRESSURE: 287000 0 0 0 0 0 0 0 0 0 GPRESSURE: 287000 0 0 0 0 0 0 0 0 0 PRESSAVG: 287000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287000 0 0 0 0 0 0 0 0 0 TIMING: 287000 CPU: 5495.28, 0.0191353/step Wall: 5520.82, 0.0192074/step, 1.14711 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 287000 3736.0415 6087.1398 5194.6448 1218.7644 -43.6593 -1783.0095 0.0000 11386.0970 7174.6994 32970.7180 298.3369 25796.0187 33030.7652 299.8843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 287000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 287000 WRITING COORDINATES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 287100 0 0 0 0 0 0 0 0 0 GPRESSURE: 287100 0 0 0 0 0 0 0 0 0 PRESSAVG: 287100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287100 0 0 0 0 0 0 0 0 0 ENERGY: 287100 3747.8092 6089.8071 5159.8945 1250.6094 -43.2634 -1870.0154 0.0000 11392.4024 7165.6343 32892.8782 297.9599 25727.2439 32953.8135 298.9501 PRESSURE: 287200 0 0 0 0 0 0 0 0 0 GPRESSURE: 287200 0 0 0 0 0 0 0 0 0 PRESSAVG: 287200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287200 0 0 0 0 0 0 0 0 0 ENERGY: 287200 3729.9371 6085.2145 5176.4774 1194.0206 -44.2542 -1809.4615 0.0000 11391.0199 7271.2387 32994.1924 302.3512 25722.9538 33056.2004 300.0114 PRESSURE: 287300 0 0 0 0 0 0 0 0 0 GPRESSURE: 287300 0 0 0 0 0 0 0 0 0 PRESSAVG: 287300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287300 0 0 0 0 0 0 0 0 0 ENERGY: 287300 3749.7339 6102.1979 5196.9768 1225.7729 -44.4267 -1843.0981 0.0000 11385.3099 7192.9086 32965.3752 299.0941 25772.4666 33024.9470 300.6617 PRESSURE: 287400 0 0 0 0 0 0 0 0 0 GPRESSURE: 287400 0 0 0 0 0 0 0 0 0 PRESSAVG: 287400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287400 0 0 0 0 0 0 0 0 0 ENERGY: 287400 3712.6139 6083.9138 5193.8703 1241.7116 -45.5396 -1794.6541 0.0000 11379.9855 7177.6957 32949.5970 298.4615 25771.9013 33007.9979 300.2342 PRESSURE: 287500 0 0 0 0 0 0 0 0 0 GPRESSURE: 287500 0 0 0 0 0 0 0 0 0 PRESSAVG: 287500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287500 0 0 0 0 0 0 0 0 0 ENERGY: 287500 3733.1696 6036.5637 5175.1013 1278.2683 -47.4145 -1795.0060 0.0000 11376.2777 7222.3409 32979.3010 300.3179 25756.9601 33042.6110 300.5826 PRESSURE: 287600 0 0 0 0 0 0 0 0 0 GPRESSURE: 287600 0 0 0 0 0 0 0 0 0 PRESSAVG: 287600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287600 0 0 0 0 0 0 0 0 0 ENERGY: 287600 3782.3032 6051.9752 5199.2145 1240.7485 -45.3168 -1839.7692 0.0000 11381.1847 7263.6384 33033.9786 302.0351 25770.3402 33101.8713 301.9758 PRESSURE: 287700 0 0 0 0 0 0 0 0 0 GPRESSURE: 287700 0 0 0 0 0 0 0 0 0 PRESSAVG: 287700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287700 0 0 0 0 0 0 0 0 0 ENERGY: 287700 3759.8272 6095.9052 5214.5487 1209.6951 -46.4398 -1787.7937 0.0000 11381.7560 7143.4983 32970.9969 297.0395 25827.4985 33035.1850 301.6154 PRESSURE: 287800 0 0 0 0 0 0 0 0 0 GPRESSURE: 287800 0 0 0 0 0 0 0 0 0 PRESSAVG: 287800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287800 0 0 0 0 0 0 0 0 0 ENERGY: 287800 3785.0899 6021.0872 5193.5904 1256.8154 -46.8365 -1837.3401 0.0000 11395.8434 7195.4491 32963.6987 299.1997 25768.2496 33021.9278 299.0617 PRESSURE: 287900 0 0 0 0 0 0 0 0 0 GPRESSURE: 287900 0 0 0 0 0 0 0 0 0 PRESSAVG: 287900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287900 0 0 0 0 0 0 0 0 0 ENERGY: 287900 3725.7737 6003.2426 5216.2887 1266.9775 -44.8397 -1875.1650 0.0000 11397.8140 7202.5978 32892.6897 299.4970 25690.0918 32953.2505 299.3551 PRESSURE: 288000 0 0 0 0 0 0 0 0 0 GPRESSURE: 288000 0 0 0 0 0 0 0 0 0 PRESSAVG: 288000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288000 0 0 0 0 0 0 0 0 0 TIMING: 288000 CPU: 5514.45, 0.0191748/step Wall: 5540.06, 0.019241/step, 1.14377 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 288000 3745.2230 6051.1129 5170.0528 1231.8563 -43.3448 -1847.3180 0.0000 11388.8500 7217.2263 32913.6586 300.1052 25696.4322 32977.5102 298.3585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 288000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 288000 WRITING COORDINATES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 288100 0 0 0 0 0 0 0 0 0 GPRESSURE: 288100 0 0 0 0 0 0 0 0 0 PRESSAVG: 288100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288100 0 0 0 0 0 0 0 0 0 ENERGY: 288100 3752.0700 6055.7025 5202.3120 1221.1412 -43.9217 -1824.3991 0.0000 11380.4018 7165.4747 32908.7814 297.9533 25743.3067 32973.7240 299.2388 PRESSURE: 288200 0 0 0 0 0 0 0 0 0 GPRESSURE: 288200 0 0 0 0 0 0 0 0 0 PRESSAVG: 288200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288200 0 0 0 0 0 0 0 0 0 ENERGY: 288200 3747.6135 6142.7771 5191.9180 1232.6386 -45.2619 -1825.1473 0.0000 11376.4844 7165.9201 32986.9424 297.9718 25821.0223 33043.6654 300.3435 LDB: ============= START OF LOAD BALANCING ============== 5545.96 LDB: ============== END OF LOAD BALANCING =============== 5545.96 LDB: =============== DONE WITH MIGRATION ================ 5545.96 PRESSURE: 288300 0 0 0 0 0 0 0 0 0 GPRESSURE: 288300 0 0 0 0 0 0 0 0 0 PRESSAVG: 288300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288300 0 0 0 0 0 0 0 0 0 ENERGY: 288300 3824.8932 5997.3209 5165.7944 1196.4202 -45.0924 -1819.2205 0.0000 11380.8717 7323.7800 33024.7676 304.5359 25700.9876 33082.8354 301.1599 LDB: ============= START OF LOAD BALANCING ============== 5547.89 LDB: ============== END OF LOAD BALANCING =============== 5547.89 LDB: =============== DONE WITH MIGRATION ================ 5547.89 PRESSURE: 288400 0 0 0 0 0 0 0 0 0 GPRESSURE: 288400 0 0 0 0 0 0 0 0 0 PRESSAVG: 288400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288400 0 0 0 0 0 0 0 0 0 ENERGY: 288400 3784.5925 6106.8612 5141.6212 1242.2832 -45.8262 -1866.7429 0.0000 11389.3740 7239.2363 32991.3992 301.0204 25752.1629 33061.1861 301.0958 PRESSURE: 288500 0 0 0 0 0 0 0 0 0 GPRESSURE: 288500 0 0 0 0 0 0 0 0 0 PRESSAVG: 288500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288500 0 0 0 0 0 0 0 0 0 ENERGY: 288500 3743.9394 6124.4982 5177.8231 1216.7160 -47.2545 -1786.4685 0.0000 11387.9813 7207.4781 33024.7132 299.6999 25817.2351 33077.8669 300.6215 PRESSURE: 288600 0 0 0 0 0 0 0 0 0 GPRESSURE: 288600 0 0 0 0 0 0 0 0 0 PRESSAVG: 288600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288600 0 0 0 0 0 0 0 0 0 ENERGY: 288600 3681.9353 6012.9022 5172.2975 1233.6782 -45.3776 -1771.5096 0.0000 11385.7153 7279.4936 32949.1349 302.6944 25669.6413 33013.2082 300.3063 PRESSURE: 288700 0 0 0 0 0 0 0 0 0 GPRESSURE: 288700 0 0 0 0 0 0 0 0 0 PRESSAVG: 288700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288700 0 0 0 0 0 0 0 0 0 ENERGY: 288700 3755.7884 6012.1730 5177.5368 1240.5346 -46.0976 -1777.0192 0.0000 11386.8696 7209.6439 32959.4296 299.7899 25749.7857 33020.8773 299.4403 PRESSURE: 288800 0 0 0 0 0 0 0 0 0 GPRESSURE: 288800 0 0 0 0 0 0 0 0 0 PRESSAVG: 288800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288800 0 0 0 0 0 0 0 0 0 ENERGY: 288800 3727.4644 6026.7090 5177.0850 1261.1657 -45.7178 -1839.2690 0.0000 11383.1654 7270.7908 32961.3935 302.3325 25690.6027 33029.5117 300.2826 PRESSURE: 288900 0 0 0 0 0 0 0 0 0 GPRESSURE: 288900 0 0 0 0 0 0 0 0 0 PRESSAVG: 288900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288900 0 0 0 0 0 0 0 0 0 ENERGY: 288900 3709.1211 6035.5119 5217.2506 1244.0923 -43.8086 -1772.7213 0.0000 11394.4176 7145.1160 32928.9796 297.1068 25783.8636 32993.7680 299.4780 PRESSURE: 289000 0 0 0 0 0 0 0 0 0 GPRESSURE: 289000 0 0 0 0 0 0 0 0 0 PRESSAVG: 289000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289000 0 0 0 0 0 0 0 0 0 TIMING: 289000 CPU: 5533.6, 0.0191416/step Wall: 5559.28, 0.0192269/step, 1.13759 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 289000 3739.4077 6175.2571 5161.2080 1207.7659 -43.9287 -1889.5013 0.0000 11400.0099 7168.6420 32918.8606 298.0850 25750.2187 32984.3370 298.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 289000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 289000 WRITING COORDINATES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 289100 0 0 0 0 0 0 0 0 0 GPRESSURE: 289100 0 0 0 0 0 0 0 0 0 PRESSAVG: 289100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289100 0 0 0 0 0 0 0 0 0 ENERGY: 289100 3740.4526 6085.7087 5200.9826 1265.5460 -41.2629 -1855.5085 0.0000 11400.9636 7066.0845 32862.9665 293.8205 25796.8821 32929.5786 297.1071 PRESSURE: 289200 0 0 0 0 0 0 0 0 0 GPRESSURE: 289200 0 0 0 0 0 0 0 0 0 PRESSAVG: 289200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289200 0 0 0 0 0 0 0 0 0 ENERGY: 289200 3755.8748 6014.6818 5196.2245 1194.2563 -42.6066 -1807.4596 0.0000 11404.3954 7253.6674 32969.0340 301.6205 25715.3666 33034.0908 298.0344 PRESSURE: 289300 0 0 0 0 0 0 0 0 0 GPRESSURE: 289300 0 0 0 0 0 0 0 0 0 PRESSAVG: 289300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289300 0 0 0 0 0 0 0 0 0 ENERGY: 289300 3723.8468 6011.5498 5205.8983 1231.9436 -44.2460 -1780.8841 0.0000 11403.0600 7246.0336 32997.2018 301.3031 25751.1682 33055.6144 299.1843 PRESSURE: 289400 0 0 0 0 0 0 0 0 0 GPRESSURE: 289400 0 0 0 0 0 0 0 0 0 PRESSAVG: 289400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289400 0 0 0 0 0 0 0 0 0 ENERGY: 289400 3733.3936 6004.5135 5167.8003 1266.6584 -44.1135 -1814.2510 0.0000 11393.7665 7120.5734 32828.3412 296.0862 25707.7678 32889.6340 299.3975 PRESSURE: 289500 0 0 0 0 0 0 0 0 0 GPRESSURE: 289500 0 0 0 0 0 0 0 0 0 PRESSAVG: 289500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289500 0 0 0 0 0 0 0 0 0 ENERGY: 289500 3739.6021 6035.0610 5120.2520 1205.2917 -41.9153 -1856.7895 0.0000 11392.9657 7305.1348 32899.6025 303.7606 25594.4677 32968.7519 298.9832 PRESSURE: 289600 0 0 0 0 0 0 0 0 0 GPRESSURE: 289600 0 0 0 0 0 0 0 0 0 PRESSAVG: 289600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289600 0 0 0 0 0 0 0 0 0 ENERGY: 289600 3808.8614 6067.6507 5163.9559 1202.8293 -44.7035 -1797.1867 0.0000 11389.1549 7161.1990 32951.7609 297.7755 25790.5619 33011.5742 300.1565 PRESSURE: 289700 0 0 0 0 0 0 0 0 0 GPRESSURE: 289700 0 0 0 0 0 0 0 0 0 PRESSAVG: 289700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289700 0 0 0 0 0 0 0 0 0 ENERGY: 289700 3667.6347 6135.8604 5162.8751 1204.0510 -44.0269 -1835.5559 0.0000 11379.5586 7262.4356 32932.8325 301.9851 25670.3969 32997.4138 299.3890 PRESSURE: 289800 0 0 0 0 0 0 0 0 0 GPRESSURE: 289800 0 0 0 0 0 0 0 0 0 PRESSAVG: 289800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289800 0 0 0 0 0 0 0 0 0 ENERGY: 289800 3737.8500 6037.8821 5162.2447 1278.2471 -44.8385 -1808.2340 0.0000 11377.2723 7257.9850 32998.4088 301.8001 25740.4238 33065.5850 299.9457 PRESSURE: 289900 0 0 0 0 0 0 0 0 0 GPRESSURE: 289900 0 0 0 0 0 0 0 0 0 PRESSAVG: 289900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289900 0 0 0 0 0 0 0 0 0 ENERGY: 289900 3740.1717 6058.6027 5172.5707 1221.1843 -45.4317 -1908.7520 0.0000 11383.6690 7301.9121 32923.9268 303.6266 25622.0147 32988.3128 300.7237 PRESSURE: 290000 0 0 0 0 0 0 0 0 0 GPRESSURE: 290000 0 0 0 0 0 0 0 0 0 PRESSAVG: 290000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290000 0 0 0 0 0 0 0 0 0 TIMING: 290000 CPU: 5553.18, 0.0195821/step Wall: 5578.96, 0.0196745/step, 1.15861 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290000 3801.8244 6140.9576 5161.8877 1202.4780 -45.9646 -1829.7308 0.0000 11377.0381 7102.6284 32911.1188 295.3400 25808.4904 32966.0798 299.5612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 290100 0 0 0 0 0 0 0 0 0 GPRESSURE: 290100 0 0 0 0 0 0 0 0 0 PRESSAVG: 290100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290100 0 0 0 0 0 0 0 0 0 ENERGY: 290100 3774.9982 6029.5045 5173.7388 1277.5437 -47.8972 -1854.2478 0.0000 11382.3789 7248.6449 32984.6640 301.4117 25736.0191 33055.5233 299.9989 PRESSURE: 290200 0 0 0 0 0 0 0 0 0 GPRESSURE: 290200 0 0 0 0 0 0 0 0 0 PRESSAVG: 290200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290200 0 0 0 0 0 0 0 0 0 ENERGY: 290200 3732.2043 6131.0080 5184.3182 1242.9441 -46.9070 -1814.5154 0.0000 11382.1837 7266.3232 33077.5592 302.1468 25811.2360 33136.1803 301.8652 PRESSURE: 290300 0 0 0 0 0 0 0 0 0 GPRESSURE: 290300 0 0 0 0 0 0 0 0 0 PRESSAVG: 290300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290300 0 0 0 0 0 0 0 0 0 ENERGY: 290300 3834.3382 6163.3081 5155.5896 1216.0035 -46.7861 -1846.3316 0.0000 11377.3549 7147.5787 33001.0554 297.2092 25853.4767 33065.0434 300.8057 PRESSURE: 290400 0 0 0 0 0 0 0 0 0 GPRESSURE: 290400 0 0 0 0 0 0 0 0 0 PRESSAVG: 290400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290400 0 0 0 0 0 0 0 0 0 ENERGY: 290400 3794.7067 6134.6471 5160.4111 1195.0420 -45.3637 -1835.1876 0.0000 11397.2472 7217.7015 33019.2044 300.1250 25801.5029 33073.9868 301.0476 PRESSURE: 290500 0 0 0 0 0 0 0 0 0 GPRESSURE: 290500 0 0 0 0 0 0 0 0 0 PRESSAVG: 290500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290500 0 0 0 0 0 0 0 0 0 ENERGY: 290500 3787.2747 6090.2879 5172.9603 1225.5041 -43.9598 -1778.5564 0.0000 11389.6960 7204.2532 33047.4600 299.5658 25843.2069 33112.6150 302.5800 PRESSURE: 290600 0 0 0 0 0 0 0 0 0 GPRESSURE: 290600 0 0 0 0 0 0 0 0 0 PRESSAVG: 290600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290600 0 0 0 0 0 0 0 0 0 ENERGY: 290600 3732.1209 6155.5457 5175.1613 1206.2352 -44.7488 -1745.1722 0.0000 11392.8955 7216.5153 33088.5528 300.0757 25872.0375 33151.5473 301.9634 PRESSURE: 290700 0 0 0 0 0 0 0 0 0 GPRESSURE: 290700 0 0 0 0 0 0 0 0 0 PRESSAVG: 290700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290700 0 0 0 0 0 0 0 0 0 ENERGY: 290700 3755.4826 6083.3443 5210.9663 1203.2244 -45.7457 -1788.1114 0.0000 11383.6160 7202.0604 33004.8369 299.4746 25802.7765 33062.6750 302.3165 PRESSURE: 290800 0 0 0 0 0 0 0 0 0 GPRESSURE: 290800 0 0 0 0 0 0 0 0 0 PRESSAVG: 290800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290800 0 0 0 0 0 0 0 0 0 ENERGY: 290800 3737.6064 6153.3496 5158.2243 1224.4114 -43.2474 -1815.5317 0.0000 11383.5954 7213.0816 33011.4896 299.9329 25798.4079 33073.5463 300.8772 PRESSURE: 290900 0 0 0 0 0 0 0 0 0 GPRESSURE: 290900 0 0 0 0 0 0 0 0 0 PRESSAVG: 290900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290900 0 0 0 0 0 0 0 0 0 ENERGY: 290900 3756.4335 6156.8031 5149.8423 1220.2002 -43.5030 -1853.4634 0.0000 11389.8609 7175.3555 32951.5291 298.3642 25776.1736 33017.3064 300.1741 PRESSURE: 291000 0 0 0 0 0 0 0 0 0 GPRESSURE: 291000 0 0 0 0 0 0 0 0 0 PRESSAVG: 291000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291000 0 0 0 0 0 0 0 0 0 TIMING: 291000 CPU: 5572.31, 0.0191264/step Wall: 5598.15, 0.0191918/step, 1.12485 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 291000 3735.7664 6057.5971 5185.2023 1252.8759 -42.7114 -1789.0327 0.0000 11388.8057 7264.9528 33053.4560 302.0898 25788.5032 33115.5728 301.6956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 291000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 291000 WRITING COORDINATES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 291100 0 0 0 0 0 0 0 0 0 GPRESSURE: 291100 0 0 0 0 0 0 0 0 0 PRESSAVG: 291100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291100 0 0 0 0 0 0 0 0 0 ENERGY: 291100 3782.5968 6055.9223 5196.2424 1214.7093 -43.9638 -1829.1101 0.0000 11396.5403 7303.2131 33076.1505 303.6807 25772.9373 33139.6011 302.1514 PRESSURE: 291200 0 0 0 0 0 0 0 0 0 GPRESSURE: 291200 0 0 0 0 0 0 0 0 0 PRESSAVG: 291200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291200 0 0 0 0 0 0 0 0 0 ENERGY: 291200 3767.4705 6136.5409 5166.6977 1247.3428 -42.8105 -1788.9483 0.0000 11395.0842 7186.6545 33068.0319 298.8340 25881.3774 33133.0972 301.9476 PRESSURE: 291300 0 0 0 0 0 0 0 0 0 GPRESSURE: 291300 0 0 0 0 0 0 0 0 0 PRESSAVG: 291300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291300 0 0 0 0 0 0 0 0 0 ENERGY: 291300 3770.5566 6103.7827 5166.0630 1285.4679 -43.6322 -1819.7309 0.0000 11389.0126 7213.0635 33064.5832 299.9321 25851.5197 33127.3689 301.3400 PRESSURE: 291400 0 0 0 0 0 0 0 0 0 GPRESSURE: 291400 0 0 0 0 0 0 0 0 0 PRESSAVG: 291400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291400 0 0 0 0 0 0 0 0 0 ENERGY: 291400 3718.6263 6083.7272 5125.3092 1263.2160 -45.4023 -1743.9468 0.0000 11389.2952 7290.5789 33081.4037 303.1554 25790.8249 33141.3562 302.5248 PRESSURE: 291500 0 0 0 0 0 0 0 0 0 GPRESSURE: 291500 0 0 0 0 0 0 0 0 0 PRESSAVG: 291500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291500 0 0 0 0 0 0 0 0 0 ENERGY: 291500 3721.6685 6064.2686 5135.2968 1275.7194 -46.3658 -1785.2965 0.0000 11390.5966 7227.2142 32983.1017 300.5205 25755.8875 33050.0790 300.7609 PRESSURE: 291600 0 0 0 0 0 0 0 0 0 GPRESSURE: 291600 0 0 0 0 0 0 0 0 0 PRESSAVG: 291600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291600 0 0 0 0 0 0 0 0 0 ENERGY: 291600 3752.0361 6039.4977 5212.7505 1223.3733 -44.1027 -1771.6407 0.0000 11389.9190 7276.2526 33078.0857 302.5596 25801.8331 33136.8107 302.4960 PRESSURE: 291700 0 0 0 0 0 0 0 0 0 GPRESSURE: 291700 0 0 0 0 0 0 0 0 0 PRESSAVG: 291700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291700 0 0 0 0 0 0 0 0 0 ENERGY: 291700 3731.7960 6054.8889 5146.0101 1256.6245 -45.0315 -1812.4966 0.0000 11384.4875 7274.0519 32990.3309 302.4681 25716.2790 33053.4095 302.6885 PRESSURE: 291800 0 0 0 0 0 0 0 0 0 GPRESSURE: 291800 0 0 0 0 0 0 0 0 0 PRESSAVG: 291800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291800 0 0 0 0 0 0 0 0 0 ENERGY: 291800 3708.2273 6078.7408 5162.3762 1227.5545 -44.2437 -1843.1614 0.0000 11397.5278 7215.0409 32902.0626 300.0144 25687.0217 32967.5816 298.5740 PRESSURE: 291900 0 0 0 0 0 0 0 0 0 GPRESSURE: 291900 0 0 0 0 0 0 0 0 0 PRESSAVG: 291900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291900 0 0 0 0 0 0 0 0 0 ENERGY: 291900 3772.3594 5986.5242 5140.0446 1233.7362 -44.1493 -1783.7388 0.0000 11389.2983 7121.4644 32815.5390 296.1233 25694.0745 32876.5113 298.0301 PRESSURE: 292000 0 0 0 0 0 0 0 0 0 GPRESSURE: 292000 0 0 0 0 0 0 0 0 0 PRESSAVG: 292000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292000 0 0 0 0 0 0 0 0 0 TIMING: 292000 CPU: 5591.41, 0.0191073/step Wall: 5617.32, 0.0191708/step, 1.1183 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 292000 3770.9831 6036.1053 5167.7375 1251.1177 -43.7700 -1830.3773 0.0000 11395.9996 7138.7478 32886.5437 296.8420 25747.7959 32950.2182 298.3355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 292000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 292000 WRITING COORDINATES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 292100 0 0 0 0 0 0 0 0 0 GPRESSURE: 292100 0 0 0 0 0 0 0 0 0 PRESSAVG: 292100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292100 0 0 0 0 0 0 0 0 0 ENERGY: 292100 3730.7337 5991.8865 5156.4103 1252.5683 -44.1369 -1740.6357 0.0000 11388.0185 7155.5859 32890.4306 297.5421 25734.8447 32940.5471 298.2489 PRESSURE: 292200 0 0 0 0 0 0 0 0 0 GPRESSURE: 292200 0 0 0 0 0 0 0 0 0 PRESSAVG: 292200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292200 0 0 0 0 0 0 0 0 0 ENERGY: 292200 3710.6096 6094.5102 5159.4174 1241.2097 -45.0159 -1850.5401 0.0000 11378.1103 7113.0182 32801.3195 295.7721 25688.3013 32866.5668 297.4589 LDB: ============= START OF LOAD BALANCING ============== 5623.2 LDB: ============== END OF LOAD BALANCING =============== 5623.21 LDB: =============== DONE WITH MIGRATION ================ 5623.21 PRESSURE: 292300 0 0 0 0 0 0 0 0 0 GPRESSURE: 292300 0 0 0 0 0 0 0 0 0 PRESSAVG: 292300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292300 0 0 0 0 0 0 0 0 0 ENERGY: 292300 3582.0870 6061.8138 5109.2750 1222.8505 -45.3695 -1748.5981 0.0000 11384.3272 7196.5902 32762.9762 299.2471 25566.3860 32826.9107 296.6186 LDB: ============= START OF LOAD BALANCING ============== 5625.14 LDB: ============== END OF LOAD BALANCING =============== 5625.14 LDB: =============== DONE WITH MIGRATION ================ 5625.14 PRESSURE: 292400 0 0 0 0 0 0 0 0 0 GPRESSURE: 292400 0 0 0 0 0 0 0 0 0 PRESSAVG: 292400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292400 0 0 0 0 0 0 0 0 0 ENERGY: 292400 3713.5263 6130.7825 5157.6176 1219.1583 -45.0655 -1824.5469 0.0000 11393.3189 6972.9436 32717.7347 289.9475 25744.7912 32774.8089 295.8971 PRESSURE: 292500 0 0 0 0 0 0 0 0 0 GPRESSURE: 292500 0 0 0 0 0 0 0 0 0 PRESSAVG: 292500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292500 0 0 0 0 0 0 0 0 0 ENERGY: 292500 3675.0787 6015.9992 5129.9531 1198.7262 -44.8996 -1782.0554 0.0000 11390.6148 7136.6685 32720.0856 296.7555 25583.4171 32779.5664 295.7800 PRESSURE: 292600 0 0 0 0 0 0 0 0 0 GPRESSURE: 292600 0 0 0 0 0 0 0 0 0 PRESSAVG: 292600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292600 0 0 0 0 0 0 0 0 0 ENERGY: 292600 3724.3656 6038.0949 5166.3901 1229.5997 -46.0934 -1821.9483 0.0000 11383.8708 7088.8534 32763.1328 294.7673 25674.2794 32824.2789 295.6035 PRESSURE: 292700 0 0 0 0 0 0 0 0 0 GPRESSURE: 292700 0 0 0 0 0 0 0 0 0 PRESSAVG: 292700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292700 0 0 0 0 0 0 0 0 0 ENERGY: 292700 3721.0862 5994.3753 5133.7733 1219.1387 -45.8412 -1815.7760 0.0000 11390.9812 7113.2147 32710.9521 295.7802 25597.7375 32773.0254 295.7440 PRESSURE: 292800 0 0 0 0 0 0 0 0 0 GPRESSURE: 292800 0 0 0 0 0 0 0 0 0 PRESSAVG: 292800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292800 0 0 0 0 0 0 0 0 0 ENERGY: 292800 3671.4148 6037.9038 5185.0405 1221.0085 -47.1703 -1870.3660 0.0000 11398.8562 7157.6133 32754.3008 297.6264 25596.6875 32818.0783 295.1351 PRESSURE: 292900 0 0 0 0 0 0 0 0 0 GPRESSURE: 292900 0 0 0 0 0 0 0 0 0 PRESSAVG: 292900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292900 0 0 0 0 0 0 0 0 0 ENERGY: 292900 3685.2960 6096.8716 5114.8512 1213.7492 -46.3303 -1808.6586 0.0000 11391.8473 7173.5099 32821.1363 298.2874 25647.6264 32881.1579 297.1487 PRESSURE: 293000 0 0 0 0 0 0 0 0 0 GPRESSURE: 293000 0 0 0 0 0 0 0 0 0 PRESSAVG: 293000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293000 0 0 0 0 0 0 0 0 0 TIMING: 293000 CPU: 5610.52, 0.0191028/step Wall: 5636.52, 0.0191993/step, 1.11462 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 293000 3769.2989 5960.8159 5189.3093 1254.4370 -45.2141 -1810.5536 0.0000 11385.9211 7091.0752 32795.0896 294.8596 25704.0145 32853.8851 296.9956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 293000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 293000 WRITING COORDINATES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 293100 0 0 0 0 0 0 0 0 0 GPRESSURE: 293100 0 0 0 0 0 0 0 0 0 PRESSAVG: 293100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293100 0 0 0 0 0 0 0 0 0 ENERGY: 293100 3792.0708 6044.9240 5168.2908 1224.8399 -45.7610 -1866.7218 0.0000 11379.8968 7132.4863 32830.0259 296.5816 25697.5396 32895.2720 296.4906 PRESSURE: 293200 0 0 0 0 0 0 0 0 0 GPRESSURE: 293200 0 0 0 0 0 0 0 0 0 PRESSAVG: 293200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293200 0 0 0 0 0 0 0 0 0 ENERGY: 293200 3697.0495 6056.0229 5127.5522 1249.0176 -46.3961 -1837.9250 0.0000 11382.3248 7115.7254 32743.3711 295.8846 25627.6458 32808.8840 295.7122 PRESSURE: 293300 0 0 0 0 0 0 0 0 0 GPRESSURE: 293300 0 0 0 0 0 0 0 0 0 PRESSAVG: 293300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293300 0 0 0 0 0 0 0 0 0 ENERGY: 293300 3760.7600 6133.8823 5102.2958 1229.6319 -45.8226 -1799.8332 0.0000 11388.6458 6983.3893 32752.9493 290.3819 25769.5600 32818.8616 295.0731 PRESSURE: 293400 0 0 0 0 0 0 0 0 0 GPRESSURE: 293400 0 0 0 0 0 0 0 0 0 PRESSAVG: 293400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293400 0 0 0 0 0 0 0 0 0 ENERGY: 293400 3744.8784 6024.4032 5111.6579 1254.2901 -44.4499 -1745.1767 0.0000 11389.5258 7091.8450 32826.9738 294.8917 25735.1288 32893.1936 296.4675 PRESSURE: 293500 0 0 0 0 0 0 0 0 0 GPRESSURE: 293500 0 0 0 0 0 0 0 0 0 PRESSAVG: 293500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293500 0 0 0 0 0 0 0 0 0 ENERGY: 293500 3804.2362 6090.0645 5121.2910 1182.4900 -43.0906 -1886.3115 0.0000 11394.2585 7185.7562 32848.6943 298.7966 25662.9380 32908.8318 298.1000 PRESSURE: 293600 0 0 0 0 0 0 0 0 0 GPRESSURE: 293600 0 0 0 0 0 0 0 0 0 PRESSAVG: 293600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293600 0 0 0 0 0 0 0 0 0 ENERGY: 293600 3790.2060 6050.2389 5153.6401 1201.7304 -44.7359 -1802.1483 0.0000 11381.0023 7158.6055 32888.5391 297.6677 25729.9335 32942.8425 298.3457 PRESSURE: 293700 0 0 0 0 0 0 0 0 0 GPRESSURE: 293700 0 0 0 0 0 0 0 0 0 PRESSAVG: 293700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293700 0 0 0 0 0 0 0 0 0 ENERGY: 293700 3654.1383 6040.4345 5133.8425 1215.4611 -44.7627 -1729.0819 0.0000 11381.6011 7200.4973 32852.1301 299.4096 25651.6328 32923.3743 297.7948 PRESSURE: 293800 0 0 0 0 0 0 0 0 0 GPRESSURE: 293800 0 0 0 0 0 0 0 0 0 PRESSAVG: 293800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293800 0 0 0 0 0 0 0 0 0 ENERGY: 293800 3762.9814 6050.5498 5154.5268 1213.1229 -44.4859 -1865.8420 0.0000 11386.9084 7181.6429 32839.4043 298.6256 25657.7614 32903.1921 298.9062 PRESSURE: 293900 0 0 0 0 0 0 0 0 0 GPRESSURE: 293900 0 0 0 0 0 0 0 0 0 PRESSAVG: 293900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293900 0 0 0 0 0 0 0 0 0 ENERGY: 293900 3828.2535 6142.7595 5138.6747 1232.2197 -43.4672 -1822.0015 0.0000 11385.8556 7067.1243 32929.4185 293.8637 25862.2942 32985.3530 298.3820 PRESSURE: 294000 0 0 0 0 0 0 0 0 0 GPRESSURE: 294000 0 0 0 0 0 0 0 0 0 PRESSAVG: 294000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294000 0 0 0 0 0 0 0 0 0 TIMING: 294000 CPU: 5629.59, 0.0190714/step Wall: 5655.69, 0.0191729/step, 1.10777 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 294000 3678.1209 6173.3618 5105.5308 1225.9710 -45.3274 -1831.9629 0.0000 11388.3423 7168.9142 32862.9507 298.0963 25694.0365 32926.9357 298.5497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 294000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 294000 WRITING COORDINATES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 294100 0 0 0 0 0 0 0 0 0 GPRESSURE: 294100 0 0 0 0 0 0 0 0 0 PRESSAVG: 294100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294100 0 0 0 0 0 0 0 0 0 ENERGY: 294100 3705.0098 6006.4990 5127.2744 1267.1978 -44.2680 -1828.6124 0.0000 11387.2852 7185.8773 32806.2632 298.8017 25620.3859 32868.2790 297.6863 PRESSURE: 294200 0 0 0 0 0 0 0 0 0 GPRESSURE: 294200 0 0 0 0 0 0 0 0 0 PRESSAVG: 294200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294200 0 0 0 0 0 0 0 0 0 ENERGY: 294200 3716.2138 6061.5534 5111.4715 1229.1221 -44.7640 -1796.0169 0.0000 11388.5018 7186.1657 32852.2474 298.8137 25666.0818 32916.2873 297.7291 PRESSURE: 294300 0 0 0 0 0 0 0 0 0 GPRESSURE: 294300 0 0 0 0 0 0 0 0 0 PRESSAVG: 294300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294300 0 0 0 0 0 0 0 0 0 ENERGY: 294300 3768.5797 6101.1303 5125.9635 1203.7620 -42.0516 -1845.2662 0.0000 11385.0636 7068.5782 32765.7594 293.9242 25697.1812 32832.8340 297.5657 PRESSURE: 294400 0 0 0 0 0 0 0 0 0 GPRESSURE: 294400 0 0 0 0 0 0 0 0 0 PRESSAVG: 294400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294400 0 0 0 0 0 0 0 0 0 ENERGY: 294400 3704.0007 5994.7973 5132.4823 1226.5160 -44.8534 -1784.7833 0.0000 11384.9131 7091.0284 32704.1013 294.8577 25613.0728 32765.2599 295.4903 PRESSURE: 294500 0 0 0 0 0 0 0 0 0 GPRESSURE: 294500 0 0 0 0 0 0 0 0 0 PRESSAVG: 294500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294500 0 0 0 0 0 0 0 0 0 ENERGY: 294500 3774.8296 6034.9446 5133.1437 1260.2699 -43.9900 -1887.1323 0.0000 11386.9184 7149.4227 32808.4065 297.2858 25658.9838 32873.2045 296.8893 PRESSURE: 294600 0 0 0 0 0 0 0 0 0 GPRESSURE: 294600 0 0 0 0 0 0 0 0 0 PRESSAVG: 294600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294600 0 0 0 0 0 0 0 0 0 ENERGY: 294600 3617.4036 5988.5753 5130.7303 1282.9601 -47.0359 -1779.4417 0.0000 11388.3404 7196.9899 32778.5219 299.2638 25581.5321 32837.6725 297.5935 PRESSURE: 294700 0 0 0 0 0 0 0 0 0 GPRESSURE: 294700 0 0 0 0 0 0 0 0 0 PRESSAVG: 294700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294700 0 0 0 0 0 0 0 0 0 ENERGY: 294700 3710.0637 6072.7661 5138.8749 1235.6464 -48.1758 -1787.0212 0.0000 11380.9366 7022.1385 32725.2292 291.9931 25703.0907 32784.7171 296.4803 PRESSURE: 294800 0 0 0 0 0 0 0 0 0 GPRESSURE: 294800 0 0 0 0 0 0 0 0 0 PRESSAVG: 294800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294800 0 0 0 0 0 0 0 0 0 ENERGY: 294800 3711.5861 6081.4277 5137.0480 1270.0988 -48.0783 -1864.1058 0.0000 11367.4704 7089.4669 32744.9137 294.7928 25655.4468 32810.4883 295.9483 PRESSURE: 294900 0 0 0 0 0 0 0 0 0 GPRESSURE: 294900 0 0 0 0 0 0 0 0 0 PRESSAVG: 294900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294900 0 0 0 0 0 0 0 0 0 ENERGY: 294900 3741.0489 6058.4439 5186.6079 1231.5976 -47.1591 -1875.8761 0.0000 11381.8881 7064.3362 32740.8875 293.7478 25676.5512 32804.2780 296.2490 PRESSURE: 295000 0 0 0 0 0 0 0 0 0 GPRESSURE: 295000 0 0 0 0 0 0 0 0 0 PRESSAVG: 295000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295000 0 0 0 0 0 0 0 0 0 TIMING: 295000 CPU: 5648.76, 0.0191759/step Wall: 5674.94, 0.0192439/step, 1.10652 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 295000 3663.4763 6063.3255 5174.6977 1208.2688 -48.1255 -1787.3653 0.0000 11381.3921 7171.4986 32827.1683 298.2038 25655.6697 32891.3789 297.2350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 295100 0 0 0 0 0 0 0 0 0 GPRESSURE: 295100 0 0 0 0 0 0 0 0 0 PRESSAVG: 295100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295100 0 0 0 0 0 0 0 0 0 ENERGY: 295100 3692.9802 6023.9543 5174.2073 1272.1926 -44.2356 -1789.3302 0.0000 11384.4274 7139.5102 32853.7062 296.8737 25714.1960 32914.6945 298.0376 PRESSURE: 295200 0 0 0 0 0 0 0 0 0 GPRESSURE: 295200 0 0 0 0 0 0 0 0 0 PRESSAVG: 295200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295200 0 0 0 0 0 0 0 0 0 ENERGY: 295200 3701.3677 6102.5697 5115.2252 1212.7161 -45.0334 -1739.1675 0.0000 11384.7215 7176.1335 32908.5327 298.3965 25732.3992 32966.9540 298.9280 PRESSURE: 295300 0 0 0 0 0 0 0 0 0 GPRESSURE: 295300 0 0 0 0 0 0 0 0 0 PRESSAVG: 295300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295300 0 0 0 0 0 0 0 0 0 ENERGY: 295300 3702.2621 6057.1279 5118.2509 1200.6880 -45.5572 -1783.9444 0.0000 11384.0701 7168.4914 32801.3888 298.0787 25632.8974 32862.9796 297.9725 PRESSURE: 295400 0 0 0 0 0 0 0 0 0 GPRESSURE: 295400 0 0 0 0 0 0 0 0 0 PRESSAVG: 295400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295400 0 0 0 0 0 0 0 0 0 ENERGY: 295400 3748.0355 5943.5212 5126.5854 1267.8208 -46.1384 -1781.4142 0.0000 11379.5674 7158.3051 32796.2828 297.6552 25637.9777 32857.9810 296.1089 PRESSURE: 295500 0 0 0 0 0 0 0 0 0 GPRESSURE: 295500 0 0 0 0 0 0 0 0 0 PRESSAVG: 295500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295500 0 0 0 0 0 0 0 0 0 ENERGY: 295500 3668.8414 6058.0453 5115.1291 1233.4456 -45.0485 -1781.6844 0.0000 11381.2669 7235.0812 32865.0765 300.8477 25629.9953 32928.6610 299.0855 PRESSURE: 295600 0 0 0 0 0 0 0 0 0 GPRESSURE: 295600 0 0 0 0 0 0 0 0 0 PRESSAVG: 295600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295600 0 0 0 0 0 0 0 0 0 ENERGY: 295600 3793.8854 6033.1928 5156.2181 1246.4041 -44.4955 -1818.2098 0.0000 11375.6178 7144.3165 32886.9292 297.0735 25742.6127 32946.6716 298.8977 PRESSURE: 295700 0 0 0 0 0 0 0 0 0 GPRESSURE: 295700 0 0 0 0 0 0 0 0 0 PRESSAVG: 295700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295700 0 0 0 0 0 0 0 0 0 ENERGY: 295700 3791.3259 6033.9762 5135.3890 1222.3748 -44.1509 -1776.1170 0.0000 11382.8241 7150.4497 32896.0719 297.3285 25745.6222 32958.6091 299.5566 PRESSURE: 295800 0 0 0 0 0 0 0 0 0 GPRESSURE: 295800 0 0 0 0 0 0 0 0 0 PRESSAVG: 295800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295800 0 0 0 0 0 0 0 0 0 ENERGY: 295800 3731.8475 6085.9583 5170.9708 1247.4394 -46.1177 -1823.2665 0.0000 11384.2996 7298.9780 33050.1094 303.5046 25751.1314 33117.2811 300.9064 PRESSURE: 295900 0 0 0 0 0 0 0 0 0 GPRESSURE: 295900 0 0 0 0 0 0 0 0 0 PRESSAVG: 295900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295900 0 0 0 0 0 0 0 0 0 ENERGY: 295900 3848.0074 6057.0590 5131.5850 1252.8795 -47.1168 -1776.5620 0.0000 11388.0493 7164.6955 33018.5969 297.9209 25853.9014 33079.9532 300.7574 PRESSURE: 296000 0 0 0 0 0 0 0 0 0 GPRESSURE: 296000 0 0 0 0 0 0 0 0 0 PRESSAVG: 296000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296000 0 0 0 0 0 0 0 0 0 TIMING: 296000 CPU: 5667.92, 0.0191608/step Wall: 5694.17, 0.0192285/step, 1.1003 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 296000 3754.6537 6082.6062 5165.6360 1256.9543 -46.9269 -1805.0394 0.0000 11370.9846 7239.9853 33018.8537 301.0516 25778.8684 33081.4438 300.5436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 296000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 296000 WRITING COORDINATES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 296100 0 0 0 0 0 0 0 0 0 GPRESSURE: 296100 0 0 0 0 0 0 0 0 0 PRESSAVG: 296100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296100 0 0 0 0 0 0 0 0 0 ENERGY: 296100 3753.4943 6113.4466 5163.3966 1264.0421 -46.2042 -1793.2657 0.0000 11371.0021 7191.3258 33017.2376 299.0282 25825.9118 33073.7945 301.2372 PRESSURE: 296200 0 0 0 0 0 0 0 0 0 GPRESSURE: 296200 0 0 0 0 0 0 0 0 0 PRESSAVG: 296200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296200 0 0 0 0 0 0 0 0 0 ENERGY: 296200 3735.4118 6193.7486 5118.7922 1202.1975 -47.2360 -1791.1987 0.0000 11372.4892 7198.3015 32982.5061 299.3183 25784.2045 33038.7449 302.6671 LDB: ============= START OF LOAD BALANCING ============== 5700.06 LDB: ============== END OF LOAD BALANCING =============== 5700.06 LDB: =============== DONE WITH MIGRATION ================ 5700.06 PRESSURE: 296300 0 0 0 0 0 0 0 0 0 GPRESSURE: 296300 0 0 0 0 0 0 0 0 0 PRESSAVG: 296300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296300 0 0 0 0 0 0 0 0 0 ENERGY: 296300 3770.9120 6095.1135 5164.8692 1264.9808 -46.0595 -1842.2759 0.0000 11372.3694 7177.8932 32957.8028 298.4697 25779.9096 33021.3932 299.7192 LDB: ============= START OF LOAD BALANCING ============== 5702 LDB: ============== END OF LOAD BALANCING =============== 5702 LDB: =============== DONE WITH MIGRATION ================ 5702 PRESSURE: 296400 0 0 0 0 0 0 0 0 0 GPRESSURE: 296400 0 0 0 0 0 0 0 0 0 PRESSAVG: 296400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296400 0 0 0 0 0 0 0 0 0 ENERGY: 296400 3831.2256 6145.5033 5146.1795 1223.8912 -47.2355 -1859.2032 0.0000 11376.3306 7087.2500 32903.9413 294.7006 25816.6913 32965.3256 300.1529 PRESSURE: 296500 0 0 0 0 0 0 0 0 0 GPRESSURE: 296500 0 0 0 0 0 0 0 0 0 PRESSAVG: 296500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296500 0 0 0 0 0 0 0 0 0 ENERGY: 296500 3752.8839 6026.0698 5120.6658 1261.8201 -45.9240 -1855.5294 0.0000 11380.0294 7268.6898 32908.7055 302.2452 25640.0157 32982.2988 300.3019 PRESSURE: 296600 0 0 0 0 0 0 0 0 0 GPRESSURE: 296600 0 0 0 0 0 0 0 0 0 PRESSAVG: 296600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296600 0 0 0 0 0 0 0 0 0 ENERGY: 296600 3768.7466 6124.2044 5112.1201 1277.8685 -47.1690 -1817.8349 0.0000 11374.7399 7227.8202 33020.4957 300.5457 25792.6755 33089.3066 302.0525 PRESSURE: 296700 0 0 0 0 0 0 0 0 0 GPRESSURE: 296700 0 0 0 0 0 0 0 0 0 PRESSAVG: 296700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296700 0 0 0 0 0 0 0 0 0 ENERGY: 296700 3672.3246 5985.1116 5143.2736 1284.0871 -48.4309 -1800.7415 0.0000 11375.6144 7320.2135 32931.4524 304.3876 25611.2389 32999.8853 301.6047 PRESSURE: 296800 0 0 0 0 0 0 0 0 0 GPRESSURE: 296800 0 0 0 0 0 0 0 0 0 PRESSAVG: 296800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296800 0 0 0 0 0 0 0 0 0 ENERGY: 296800 3751.8175 6059.3693 5113.5334 1238.0755 -45.8558 -1802.4229 0.0000 11377.0259 7182.0694 32873.6124 298.6433 25691.5430 32933.9613 299.0425 PRESSURE: 296900 0 0 0 0 0 0 0 0 0 GPRESSURE: 296900 0 0 0 0 0 0 0 0 0 PRESSAVG: 296900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296900 0 0 0 0 0 0 0 0 0 ENERGY: 296900 3687.5177 6103.4694 5151.4075 1221.9890 -45.9308 -1880.3390 0.0000 11390.3681 7164.3115 32792.7934 297.9049 25628.4819 32855.9057 298.1027 PRESSURE: 297000 0 0 0 0 0 0 0 0 0 GPRESSURE: 297000 0 0 0 0 0 0 0 0 0 PRESSAVG: 297000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297000 0 0 0 0 0 0 0 0 0 TIMING: 297000 CPU: 5687.09, 0.0191641/step Wall: 5713.44, 0.0192739/step, 1.09754 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 297000 3758.2959 6111.8013 5139.2565 1230.2268 -46.8526 -1844.3829 0.0000 11387.7155 7143.5865 32879.6470 297.0432 25736.0605 32940.9159 297.2468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 297000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 297000 WRITING COORDINATES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 297100 0 0 0 0 0 0 0 0 0 GPRESSURE: 297100 0 0 0 0 0 0 0 0 0 PRESSAVG: 297100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297100 0 0 0 0 0 0 0 0 0 ENERGY: 297100 3746.1130 6102.3547 5113.0026 1251.5024 -47.1143 -1787.3867 0.0000 11388.9592 7147.2620 32914.6929 297.1960 25767.4309 32975.4071 299.1155 PRESSURE: 297200 0 0 0 0 0 0 0 0 0 GPRESSURE: 297200 0 0 0 0 0 0 0 0 0 PRESSAVG: 297200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297200 0 0 0 0 0 0 0 0 0 ENERGY: 297200 3781.9017 6056.1682 5160.1849 1222.1484 -47.8183 -1845.6150 0.0000 11395.2708 7143.8893 32866.1301 297.0557 25722.2408 32925.9212 298.6239 PRESSURE: 297300 0 0 0 0 0 0 0 0 0 GPRESSURE: 297300 0 0 0 0 0 0 0 0 0 PRESSAVG: 297300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297300 0 0 0 0 0 0 0 0 0 ENERGY: 297300 3728.7351 6012.3464 5170.2727 1243.8848 -46.7370 -1836.0809 0.0000 11389.0457 7249.8932 32911.3600 301.4636 25661.4668 32978.6712 299.6336 PRESSURE: 297400 0 0 0 0 0 0 0 0 0 GPRESSURE: 297400 0 0 0 0 0 0 0 0 0 PRESSAVG: 297400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297400 0 0 0 0 0 0 0 0 0 ENERGY: 297400 3680.4497 6096.2208 5152.1284 1246.6826 -44.6492 -1823.0507 0.0000 11381.3380 7128.6027 32817.7223 296.4201 25689.1196 32879.3065 297.9743 PRESSURE: 297500 0 0 0 0 0 0 0 0 0 GPRESSURE: 297500 0 0 0 0 0 0 0 0 0 PRESSAVG: 297500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297500 0 0 0 0 0 0 0 0 0 ENERGY: 297500 3718.3254 6043.7178 5148.8459 1217.7030 -45.3982 -1891.0947 0.0000 11379.6854 7256.2987 32828.0832 301.7299 25571.7846 32889.4513 298.4520 PRESSURE: 297600 0 0 0 0 0 0 0 0 0 GPRESSURE: 297600 0 0 0 0 0 0 0 0 0 PRESSAVG: 297600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297600 0 0 0 0 0 0 0 0 0 ENERGY: 297600 3681.9632 6037.7571 5183.4540 1242.4850 -44.7588 -1764.3278 0.0000 11383.5426 7109.3083 32829.4235 295.6178 25720.1152 32887.0432 297.3579 PRESSURE: 297700 0 0 0 0 0 0 0 0 0 GPRESSURE: 297700 0 0 0 0 0 0 0 0 0 PRESSAVG: 297700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297700 0 0 0 0 0 0 0 0 0 ENERGY: 297700 3673.1279 6100.7880 5133.0816 1242.0382 -43.3545 -1816.2140 0.0000 11394.1472 7178.7119 32862.3262 298.5037 25683.6143 32924.1800 298.6956 PRESSURE: 297800 0 0 0 0 0 0 0 0 0 GPRESSURE: 297800 0 0 0 0 0 0 0 0 0 PRESSAVG: 297800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297800 0 0 0 0 0 0 0 0 0 ENERGY: 297800 3720.4927 6157.3779 5166.6164 1213.3040 -44.8123 -1826.2838 0.0000 11395.2922 7117.9320 32899.9191 295.9764 25781.9871 32962.1616 298.4639 PRESSURE: 297900 0 0 0 0 0 0 0 0 0 GPRESSURE: 297900 0 0 0 0 0 0 0 0 0 PRESSAVG: 297900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297900 0 0 0 0 0 0 0 0 0 ENERGY: 297900 3739.5798 6107.8681 5156.7149 1211.0708 -44.5524 -1780.0302 0.0000 11390.3220 7113.8699 32894.8429 295.8075 25780.9730 32947.2556 299.2525 PRESSURE: 298000 0 0 0 0 0 0 0 0 0 GPRESSURE: 298000 0 0 0 0 0 0 0 0 0 PRESSAVG: 298000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298000 0 0 0 0 0 0 0 0 0 TIMING: 298000 CPU: 5706.23, 0.0191378/step Wall: 5732.65, 0.0192103/step, 1.08859 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 298000 3661.9574 6116.2506 5165.8982 1224.3531 -45.2690 -1858.8220 0.0000 11390.5697 7242.6348 32897.5728 301.1618 25654.9380 32961.6644 298.5385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 298000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 298000 WRITING COORDINATES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 298100 0 0 0 0 0 0 0 0 0 GPRESSURE: 298100 0 0 0 0 0 0 0 0 0 PRESSAVG: 298100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298100 0 0 0 0 0 0 0 0 0 ENERGY: 298100 3731.7820 6070.4568 5182.7212 1220.5475 -46.1470 -1817.3165 0.0000 11393.3236 7172.8931 32908.2608 298.2618 25735.3677 32973.3651 297.9088 PRESSURE: 298200 0 0 0 0 0 0 0 0 0 GPRESSURE: 298200 0 0 0 0 0 0 0 0 0 PRESSAVG: 298200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298200 0 0 0 0 0 0 0 0 0 ENERGY: 298200 3787.8449 6013.9643 5175.7653 1250.9994 -46.8803 -1783.6211 0.0000 11391.0811 7141.1689 32930.3225 296.9426 25789.1537 32987.3836 298.9357 PRESSURE: 298300 0 0 0 0 0 0 0 0 0 GPRESSURE: 298300 0 0 0 0 0 0 0 0 0 PRESSAVG: 298300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298300 0 0 0 0 0 0 0 0 0 ENERGY: 298300 3693.0817 6085.6690 5154.8271 1248.2767 -45.6110 -1779.9528 0.0000 11392.7066 7217.4724 32966.4698 300.1155 25748.9973 33029.2693 299.7253 PRESSURE: 298400 0 0 0 0 0 0 0 0 0 GPRESSURE: 298400 0 0 0 0 0 0 0 0 0 PRESSAVG: 298400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298400 0 0 0 0 0 0 0 0 0 ENERGY: 298400 3760.4427 6124.1429 5174.2092 1239.6442 -45.3128 -1819.1395 0.0000 11395.1909 7249.2839 33078.4615 301.4382 25829.1776 33141.7722 301.4196 PRESSURE: 298500 0 0 0 0 0 0 0 0 0 GPRESSURE: 298500 0 0 0 0 0 0 0 0 0 PRESSAVG: 298500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298500 0 0 0 0 0 0 0 0 0 ENERGY: 298500 3723.1377 6240.7653 5138.5638 1231.2709 -45.2882 -1865.5134 0.0000 11396.8728 7146.3246 32966.1334 297.1570 25819.8088 33029.4452 300.9326 PRESSURE: 298600 0 0 0 0 0 0 0 0 0 GPRESSURE: 298600 0 0 0 0 0 0 0 0 0 PRESSAVG: 298600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298600 0 0 0 0 0 0 0 0 0 ENERGY: 298600 3800.3856 6053.2523 5195.7331 1198.8176 -45.3243 -1813.5863 0.0000 11389.8524 7125.0496 32904.1799 296.2724 25779.1303 32969.8552 298.5295 PRESSURE: 298700 0 0 0 0 0 0 0 0 0 GPRESSURE: 298700 0 0 0 0 0 0 0 0 0 PRESSAVG: 298700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298700 0 0 0 0 0 0 0 0 0 ENERGY: 298700 3727.6294 6052.0690 5216.0803 1214.4514 -44.8770 -1829.7311 0.0000 11396.8928 7219.1741 32951.6888 300.1862 25732.5147 33012.6127 299.2210 PRESSURE: 298800 0 0 0 0 0 0 0 0 0 GPRESSURE: 298800 0 0 0 0 0 0 0 0 0 PRESSAVG: 298800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298800 0 0 0 0 0 0 0 0 0 ENERGY: 298800 3772.5780 6131.0313 5188.4178 1248.1381 -44.3330 -1840.6732 0.0000 11391.3935 7122.4250 32968.9775 296.1632 25846.5524 33031.1162 299.1309 PRESSURE: 298900 0 0 0 0 0 0 0 0 0 GPRESSURE: 298900 0 0 0 0 0 0 0 0 0 PRESSAVG: 298900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298900 0 0 0 0 0 0 0 0 0 ENERGY: 298900 3815.3395 6017.8537 5203.9709 1215.9493 -43.9106 -1847.6853 0.0000 11393.2235 7248.4657 33003.2067 301.4042 25754.7410 33067.3485 300.3287 PRESSURE: 299000 0 0 0 0 0 0 0 0 0 GPRESSURE: 299000 0 0 0 0 0 0 0 0 0 PRESSAVG: 299000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299000 0 0 0 0 0 0 0 0 0 TIMING: 299000 CPU: 5725.35, 0.0191224/step Wall: 5751.84, 0.0191925/step, 1.08224 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 299000 3830.5541 6089.7645 5189.5677 1253.6801 -46.0644 -1824.0783 0.0000 11390.4737 7157.9472 33041.8446 297.6403 25883.8974 33101.2122 301.3211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 299000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 299000 WRITING COORDINATES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 299100 0 0 0 0 0 0 0 0 0 GPRESSURE: 299100 0 0 0 0 0 0 0 0 0 PRESSAVG: 299100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299100 0 0 0 0 0 0 0 0 0 ENERGY: 299100 3772.6827 6100.4746 5149.3391 1236.6233 -47.5349 -1741.6498 0.0000 11383.6813 7160.9024 33014.5187 297.7632 25853.6163 33078.1812 300.7767 PRESSURE: 299200 0 0 0 0 0 0 0 0 0 GPRESSURE: 299200 0 0 0 0 0 0 0 0 0 PRESSAVG: 299200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299200 0 0 0 0 0 0 0 0 0 ENERGY: 299200 3769.1338 6099.0587 5194.6627 1225.8113 -48.6569 -1789.2744 0.0000 11396.2106 7193.5203 33040.4660 299.1195 25846.9456 33098.6251 301.0099 PRESSURE: 299300 0 0 0 0 0 0 0 0 0 GPRESSURE: 299300 0 0 0 0 0 0 0 0 0 PRESSAVG: 299300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299300 0 0 0 0 0 0 0 0 0 ENERGY: 299300 3747.1443 6097.2187 5173.1908 1251.8364 -47.6425 -1778.1537 0.0000 11386.6200 7244.7743 33074.9883 301.2507 25830.2140 33130.4266 301.6915 PRESSURE: 299400 0 0 0 0 0 0 0 0 0 GPRESSURE: 299400 0 0 0 0 0 0 0 0 0 PRESSAVG: 299400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299400 0 0 0 0 0 0 0 0 0 ENERGY: 299400 3681.6686 6111.1785 5164.5993 1243.5653 -46.8505 -1790.9475 0.0000 11388.5421 7211.7171 32963.4728 299.8761 25751.7557 33035.5606 300.4330 PRESSURE: 299500 0 0 0 0 0 0 0 0 0 GPRESSURE: 299500 0 0 0 0 0 0 0 0 0 PRESSAVG: 299500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299500 0 0 0 0 0 0 0 0 0 ENERGY: 299500 3691.5218 6115.7886 5188.8595 1242.6987 -47.4714 -1857.2571 0.0000 11394.1370 7188.8817 32917.1588 298.9266 25728.2771 32980.9745 300.2064 PRESSURE: 299600 0 0 0 0 0 0 0 0 0 GPRESSURE: 299600 0 0 0 0 0 0 0 0 0 PRESSAVG: 299600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299600 0 0 0 0 0 0 0 0 0 ENERGY: 299600 3759.0481 6031.6642 5141.9615 1189.3591 -46.8569 -1772.4608 0.0000 11394.7646 7235.6880 32933.1677 300.8729 25697.4797 33000.9127 299.7683 PRESSURE: 299700 0 0 0 0 0 0 0 0 0 GPRESSURE: 299700 0 0 0 0 0 0 0 0 0 PRESSAVG: 299700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299700 0 0 0 0 0 0 0 0 0 ENERGY: 299700 3747.8983 6084.3136 5145.3921 1207.3484 -49.5970 -1801.0873 0.0000 11387.9479 7178.5461 32900.7620 298.4968 25722.2160 32966.5253 299.3949 PRESSURE: 299800 0 0 0 0 0 0 0 0 0 GPRESSURE: 299800 0 0 0 0 0 0 0 0 0 PRESSAVG: 299800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299800 0 0 0 0 0 0 0 0 0 ENERGY: 299800 3709.8098 6041.6194 5189.6337 1216.9206 -46.1657 -1813.3129 0.0000 11384.8447 7194.6495 32877.9990 299.1664 25683.3495 32940.2181 297.8189 PRESSURE: 299900 0 0 0 0 0 0 0 0 0 GPRESSURE: 299900 0 0 0 0 0 0 0 0 0 PRESSAVG: 299900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299900 0 0 0 0 0 0 0 0 0 ENERGY: 299900 3798.9448 6086.1116 5151.6063 1227.8978 -45.1089 -1864.9117 0.0000 11390.3320 7134.2728 32879.1447 296.6559 25744.8719 32935.4902 299.5190 PRESSURE: 300000 0 0 0 0 0 0 0 0 0 GPRESSURE: 300000 0 0 0 0 0 0 0 0 0 PRESSAVG: 300000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300000 0 0 0 0 0 0 0 0 0 TIMING: 300000 CPU: 5744.47, 0.0191261/step Wall: 5771.04, 0.0191939/step, 1.07699 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300000 3703.3340 6102.8175 5206.1050 1230.7730 -44.4251 -1844.7628 0.0000 11390.5896 7250.1488 32994.5799 301.4742 25744.4311 33059.5670 299.5711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 300100 0 0 0 0 0 0 0 0 0 GPRESSURE: 300100 0 0 0 0 0 0 0 0 0 PRESSAVG: 300100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300100 0 0 0 0 0 0 0 0 0 ENERGY: 300100 3716.4262 6100.1264 5240.5750 1257.4275 -45.3086 -1843.2370 0.0000 11391.3626 7238.5710 33055.9429 300.9928 25817.3719 33117.8113 302.1804 PRESSURE: 300200 0 0 0 0 0 0 0 0 0 GPRESSURE: 300200 0 0 0 0 0 0 0 0 0 PRESSAVG: 300200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300200 0 0 0 0 0 0 0 0 0 ENERGY: 300200 3719.9904 6126.7273 5151.4461 1248.2927 -46.0886 -1744.3245 0.0000 11386.9688 7191.7809 33034.7931 299.0472 25843.0122 33099.4772 301.8828 LDB: ============= START OF LOAD BALANCING ============== 5776.96 LDB: ============== END OF LOAD BALANCING =============== 5776.96 LDB: =============== DONE WITH MIGRATION ================ 5776.96 PRESSURE: 300300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300300 0 0 0 0 0 0 0 0 0 PRESSAVG: 300300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300300 0 0 0 0 0 0 0 0 0 ENERGY: 300300 3727.4846 6053.8550 5143.1355 1268.1472 -46.7519 -1776.1212 0.0000 11385.5056 7228.2542 32983.5090 300.5638 25755.2548 33047.9756 301.5955 LDB: ============= START OF LOAD BALANCING ============== 5778.9 LDB: ============== END OF LOAD BALANCING =============== 5778.9 LDB: =============== DONE WITH MIGRATION ================ 5778.9 PRESSURE: 300400 0 0 0 0 0 0 0 0 0 GPRESSURE: 300400 0 0 0 0 0 0 0 0 0 PRESSAVG: 300400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300400 0 0 0 0 0 0 0 0 0 ENERGY: 300400 3688.3829 6124.5343 5144.7131 1234.0301 -47.6438 -1761.1093 0.0000 11392.7784 7266.4455 33042.1311 302.1519 25775.6856 33102.4949 300.3598 PRESSURE: 300500 0 0 0 0 0 0 0 0 0 GPRESSURE: 300500 0 0 0 0 0 0 0 0 0 PRESSAVG: 300500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300500 0 0 0 0 0 0 0 0 0 ENERGY: 300500 3768.0334 6168.7884 5161.7060 1212.0736 -47.3979 -1770.2629 0.0000 11401.2851 7100.9555 32995.1813 295.2705 25894.2258 33052.3564 301.6020 PRESSURE: 300600 0 0 0 0 0 0 0 0 0 GPRESSURE: 300600 0 0 0 0 0 0 0 0 0 PRESSAVG: 300600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300600 0 0 0 0 0 0 0 0 0 ENERGY: 300600 3781.7037 6087.9865 5154.5110 1213.9214 -45.1007 -1789.1159 0.0000 11405.1683 7155.8223 32964.8967 297.5519 25809.0744 33030.5749 299.9180 PRESSURE: 300700 0 0 0 0 0 0 0 0 0 GPRESSURE: 300700 0 0 0 0 0 0 0 0 0 PRESSAVG: 300700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300700 0 0 0 0 0 0 0 0 0 ENERGY: 300700 3710.2635 6037.1203 5171.0818 1251.0210 -45.8007 -1763.1872 0.0000 11400.6891 7316.3266 33077.5144 304.2260 25761.1878 33135.0392 301.4477 PRESSURE: 300800 0 0 0 0 0 0 0 0 0 GPRESSURE: 300800 0 0 0 0 0 0 0 0 0 PRESSAVG: 300800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300800 0 0 0 0 0 0 0 0 0 ENERGY: 300800 3723.1595 6047.8163 5115.6120 1259.0502 -46.1961 -1756.3913 0.0000 11404.6318 7227.7431 32975.4256 300.5425 25747.6825 33034.7224 301.9817 PRESSURE: 300900 0 0 0 0 0 0 0 0 0 GPRESSURE: 300900 0 0 0 0 0 0 0 0 0 PRESSAVG: 300900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300900 0 0 0 0 0 0 0 0 0 ENERGY: 300900 3704.9237 6066.9642 5200.4490 1189.7258 -48.0496 -1803.8355 0.0000 11402.0369 7227.2117 32939.4261 300.5204 25712.2144 33002.3549 299.4304 PRESSURE: 301000 0 0 0 0 0 0 0 0 0 GPRESSURE: 301000 0 0 0 0 0 0 0 0 0 PRESSAVG: 301000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301000 0 0 0 0 0 0 0 0 0 TIMING: 301000 CPU: 5763.59, 0.019115/step Wall: 5790.29, 0.019252/step, 1.0749 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 301000 3677.1468 6059.2790 5188.6651 1244.4532 -46.4746 -1792.1567 0.0000 11405.3281 7163.0620 32899.3028 297.8530 25736.2408 32962.5955 299.7405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 301000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 301000 WRITING COORDINATES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 301100 0 0 0 0 0 0 0 0 0 GPRESSURE: 301100 0 0 0 0 0 0 0 0 0 PRESSAVG: 301100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301100 0 0 0 0 0 0 0 0 0 ENERGY: 301100 3751.0839 6109.2964 5179.8007 1277.6640 -44.6157 -1815.5986 0.0000 11409.2543 7113.2620 32980.1471 295.7822 25866.8851 33042.0472 299.3647 PRESSURE: 301200 0 0 0 0 0 0 0 0 0 GPRESSURE: 301200 0 0 0 0 0 0 0 0 0 PRESSAVG: 301200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301200 0 0 0 0 0 0 0 0 0 ENERGY: 301200 3762.5485 6129.0398 5159.4164 1269.2944 -43.7794 -1839.0431 0.0000 11404.2372 7157.2452 32998.9589 297.6111 25841.7138 33062.5261 300.6751 PRESSURE: 301300 0 0 0 0 0 0 0 0 0 GPRESSURE: 301300 0 0 0 0 0 0 0 0 0 PRESSAVG: 301300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301300 0 0 0 0 0 0 0 0 0 ENERGY: 301300 3799.8343 6034.0819 5169.1199 1220.1354 -45.5142 -1835.7167 0.0000 11411.4918 7149.0716 32902.5040 297.2712 25753.4324 32968.9174 299.6121 PRESSURE: 301400 0 0 0 0 0 0 0 0 0 GPRESSURE: 301400 0 0 0 0 0 0 0 0 0 PRESSAVG: 301400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301400 0 0 0 0 0 0 0 0 0 ENERGY: 301400 3726.7983 6017.3882 5159.1087 1246.7668 -45.2399 -1809.4125 0.0000 11400.8047 7187.7863 32884.0005 298.8811 25696.2142 32947.8238 298.8376 PRESSURE: 301500 0 0 0 0 0 0 0 0 0 GPRESSURE: 301500 0 0 0 0 0 0 0 0 0 PRESSAVG: 301500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301500 0 0 0 0 0 0 0 0 0 ENERGY: 301500 3614.2739 6092.4940 5139.7426 1192.0335 -45.7382 -1788.5069 0.0000 11401.8186 7153.2648 32759.3823 297.4456 25606.1176 32821.4326 297.3737 PRESSURE: 301600 0 0 0 0 0 0 0 0 0 GPRESSURE: 301600 0 0 0 0 0 0 0 0 0 PRESSAVG: 301600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301600 0 0 0 0 0 0 0 0 0 ENERGY: 301600 3787.3855 6072.3329 5150.2724 1191.8508 -45.3786 -1802.8032 0.0000 11406.3739 7095.2185 32855.2523 295.0319 25760.0338 32909.0722 297.4131 PRESSURE: 301700 0 0 0 0 0 0 0 0 0 GPRESSURE: 301700 0 0 0 0 0 0 0 0 0 PRESSAVG: 301700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301700 0 0 0 0 0 0 0 0 0 ENERGY: 301700 3784.7774 6081.3676 5129.8645 1214.1576 -47.0836 -1837.5640 0.0000 11406.9354 7163.6273 32896.0824 297.8765 25732.4551 32959.4221 298.6464 PRESSURE: 301800 0 0 0 0 0 0 0 0 0 GPRESSURE: 301800 0 0 0 0 0 0 0 0 0 PRESSAVG: 301800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301800 0 0 0 0 0 0 0 0 0 ENERGY: 301800 3805.3656 6134.7169 5140.2902 1199.8793 -48.0941 -1817.8637 0.0000 11388.7927 7174.1284 32977.2151 298.3131 25803.0867 33038.5458 299.6630 PRESSURE: 301900 0 0 0 0 0 0 0 0 0 GPRESSURE: 301900 0 0 0 0 0 0 0 0 0 PRESSAVG: 301900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301900 0 0 0 0 0 0 0 0 0 ENERGY: 301900 3850.5206 6064.2950 5136.5365 1191.1537 -46.8814 -1820.2429 0.0000 11389.1874 7267.9446 33032.5136 302.2142 25764.5690 33088.6332 301.7872 PRESSURE: 302000 0 0 0 0 0 0 0 0 0 GPRESSURE: 302000 0 0 0 0 0 0 0 0 0 PRESSAVG: 302000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302000 0 0 0 0 0 0 0 0 0 TIMING: 302000 CPU: 5782.68, 0.0190898/step Wall: 5809.45, 0.0191604/step, 1.06446 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 302000 3739.0559 6098.6351 5115.3041 1218.5659 -45.5812 -1785.2386 0.0000 11388.6123 7241.4088 32970.7624 301.1108 25729.3536 33040.9527 302.3077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 302000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 302000 WRITING COORDINATES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 302100 0 0 0 0 0 0 0 0 0 GPRESSURE: 302100 0 0 0 0 0 0 0 0 0 PRESSAVG: 302100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302100 0 0 0 0 0 0 0 0 0 ENERGY: 302100 3769.3968 6125.8817 5150.8152 1200.7583 -44.7564 -1799.7108 0.0000 11385.8252 7284.2105 33072.4207 302.8906 25788.2101 33135.9031 301.2555 PRESSURE: 302200 0 0 0 0 0 0 0 0 0 GPRESSURE: 302200 0 0 0 0 0 0 0 0 0 PRESSAVG: 302200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302200 0 0 0 0 0 0 0 0 0 ENERGY: 302200 3723.1953 6106.3465 5131.8612 1245.3325 -45.6991 -1790.9816 0.0000 11383.2837 7169.0199 32922.3585 298.1007 25753.3386 32982.4100 301.4050 PRESSURE: 302300 0 0 0 0 0 0 0 0 0 GPRESSURE: 302300 0 0 0 0 0 0 0 0 0 PRESSAVG: 302300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302300 0 0 0 0 0 0 0 0 0 ENERGY: 302300 3809.9669 6016.3948 5183.7700 1221.8001 -45.7065 -1805.5751 0.0000 11381.5056 7169.5659 32931.7216 298.1234 25762.1558 32993.4663 298.8753 PRESSURE: 302400 0 0 0 0 0 0 0 0 0 GPRESSURE: 302400 0 0 0 0 0 0 0 0 0 PRESSAVG: 302400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302400 0 0 0 0 0 0 0 0 0 ENERGY: 302400 3814.9606 6114.0496 5202.1439 1234.6071 -44.7795 -1899.1807 0.0000 11376.3542 7155.8256 32953.9809 297.5521 25798.1553 33022.5210 299.8058 PRESSURE: 302500 0 0 0 0 0 0 0 0 0 GPRESSURE: 302500 0 0 0 0 0 0 0 0 0 PRESSAVG: 302500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302500 0 0 0 0 0 0 0 0 0 ENERGY: 302500 3753.7761 6084.1808 5192.5699 1183.3809 -45.1288 -1778.1001 0.0000 11372.3934 7197.6494 32960.7217 299.2912 25763.0723 33023.0969 299.5811 PRESSURE: 302600 0 0 0 0 0 0 0 0 0 GPRESSURE: 302600 0 0 0 0 0 0 0 0 0 PRESSAVG: 302600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302600 0 0 0 0 0 0 0 0 0 ENERGY: 302600 3671.9782 6076.3946 5197.5332 1212.9147 -44.9498 -1725.1395 0.0000 11373.3066 7172.0856 32934.1236 298.2282 25762.0380 32989.6763 299.5989 PRESSURE: 302700 0 0 0 0 0 0 0 0 0 GPRESSURE: 302700 0 0 0 0 0 0 0 0 0 PRESSAVG: 302700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302700 0 0 0 0 0 0 0 0 0 ENERGY: 302700 3799.4588 6066.2241 5177.9411 1242.7369 -45.0649 -1852.4452 0.0000 11373.8206 7230.0622 32992.7336 300.6390 25762.6714 33057.7282 299.6042 PRESSURE: 302800 0 0 0 0 0 0 0 0 0 GPRESSURE: 302800 0 0 0 0 0 0 0 0 0 PRESSAVG: 302800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302800 0 0 0 0 0 0 0 0 0 ENERGY: 302800 3780.8421 6091.0804 5140.0033 1235.9083 -47.1673 -1808.8801 0.0000 11370.9808 7198.1195 32960.8871 299.3107 25762.7676 33024.9131 300.9529 PRESSURE: 302900 0 0 0 0 0 0 0 0 0 GPRESSURE: 302900 0 0 0 0 0 0 0 0 0 PRESSAVG: 302900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302900 0 0 0 0 0 0 0 0 0 ENERGY: 302900 3741.7557 6125.7012 5155.4797 1229.3547 -45.2422 -1836.1995 0.0000 11370.8386 7190.3934 32932.0816 298.9895 25741.6882 32990.8170 299.3051 PRESSURE: 303000 0 0 0 0 0 0 0 0 0 GPRESSURE: 303000 0 0 0 0 0 0 0 0 0 PRESSAVG: 303000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303000 0 0 0 0 0 0 0 0 0 TIMING: 303000 CPU: 5801.82, 0.0191365/step Wall: 5828.65, 0.0192022/step, 1.06145 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 303000 3694.7711 5961.8693 5159.0447 1247.6299 -45.1577 -1750.1025 0.0000 11354.1065 7253.8120 32875.9732 301.6265 25622.1611 32933.8942 298.8399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 303000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 303000 WRITING COORDINATES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 303100 0 0 0 0 0 0 0 0 0 GPRESSURE: 303100 0 0 0 0 0 0 0 0 0 PRESSAVG: 303100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303100 0 0 0 0 0 0 0 0 0 ENERGY: 303100 3762.5516 6065.5679 5175.9109 1229.6688 -43.0547 -1795.0033 0.0000 11353.8998 7239.4875 32989.0287 301.0309 25749.5411 33054.6526 298.8614 PRESSURE: 303200 0 0 0 0 0 0 0 0 0 GPRESSURE: 303200 0 0 0 0 0 0 0 0 0 PRESSAVG: 303200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303200 0 0 0 0 0 0 0 0 0 ENERGY: 303200 3714.3495 6105.5077 5122.2569 1268.7545 -44.9870 -1779.9490 0.0000 11362.2880 7233.7823 32982.0029 300.7937 25748.2206 33045.9185 299.5711 PRESSURE: 303300 0 0 0 0 0 0 0 0 0 GPRESSURE: 303300 0 0 0 0 0 0 0 0 0 PRESSAVG: 303300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303300 0 0 0 0 0 0 0 0 0 ENERGY: 303300 3789.8240 6113.5362 5209.7827 1223.9821 -46.1412 -1848.7488 0.0000 11366.4346 7211.9506 33020.6201 299.8859 25808.6695 33083.8407 300.1520 PRESSURE: 303400 0 0 0 0 0 0 0 0 0 GPRESSURE: 303400 0 0 0 0 0 0 0 0 0 PRESSAVG: 303400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303400 0 0 0 0 0 0 0 0 0 ENERGY: 303400 3636.3023 6053.3074 5202.2216 1280.9027 -45.4733 -1798.0742 0.0000 11363.5541 7274.8686 32967.6092 302.5021 25692.7406 33031.5187 300.9517 PRESSURE: 303500 0 0 0 0 0 0 0 0 0 GPRESSURE: 303500 0 0 0 0 0 0 0 0 0 PRESSAVG: 303500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303500 0 0 0 0 0 0 0 0 0 ENERGY: 303500 3779.6725 6137.3189 5182.7426 1233.5787 -44.2430 -1826.1217 0.0000 11370.7744 7212.7121 33046.4345 299.9175 25833.7224 33108.9750 301.0073 PRESSURE: 303600 0 0 0 0 0 0 0 0 0 GPRESSURE: 303600 0 0 0 0 0 0 0 0 0 PRESSAVG: 303600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303600 0 0 0 0 0 0 0 0 0 ENERGY: 303600 3763.3381 6028.6319 5197.2127 1244.1201 -44.1288 -1824.7334 0.0000 11380.1235 7275.2514 33019.8155 302.5180 25744.5641 33089.7440 301.8538 PRESSURE: 303700 0 0 0 0 0 0 0 0 0 GPRESSURE: 303700 0 0 0 0 0 0 0 0 0 PRESSAVG: 303700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303700 0 0 0 0 0 0 0 0 0 ENERGY: 303700 3704.5123 6031.7669 5182.4752 1243.8923 -43.5683 -1782.2369 0.0000 11379.7479 7286.0674 33002.6568 302.9678 25716.5894 33066.8029 301.7242 PRESSURE: 303800 0 0 0 0 0 0 0 0 0 GPRESSURE: 303800 0 0 0 0 0 0 0 0 0 PRESSAVG: 303800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303800 0 0 0 0 0 0 0 0 0 ENERGY: 303800 3747.3700 6031.2349 5158.5729 1248.9225 -42.5999 -1827.4204 0.0000 11375.1099 7201.5778 32892.7678 299.4545 25691.1900 32957.2052 298.6054 PRESSURE: 303900 0 0 0 0 0 0 0 0 0 GPRESSURE: 303900 0 0 0 0 0 0 0 0 0 PRESSAVG: 303900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303900 0 0 0 0 0 0 0 0 0 ENERGY: 303900 3717.9930 6080.8009 5159.9640 1224.4487 -44.0062 -1783.8025 0.0000 11365.1995 7194.2314 32914.8289 299.1491 25720.5974 32979.0414 299.5625 PRESSURE: 304000 0 0 0 0 0 0 0 0 0 GPRESSURE: 304000 0 0 0 0 0 0 0 0 0 PRESSAVG: 304000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304000 0 0 0 0 0 0 0 0 0 TIMING: 304000 CPU: 5820.92, 0.019101/step Wall: 5847.83, 0.0191821/step, 1.05501 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 304000 3764.9422 6027.3165 5171.5178 1234.4752 -43.3549 -1798.3656 0.0000 11377.2526 7100.6065 32834.3902 295.2560 25733.7837 32893.1206 297.9838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 304000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 304000 WRITING COORDINATES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 304100 0 0 0 0 0 0 0 0 0 GPRESSURE: 304100 0 0 0 0 0 0 0 0 0 PRESSAVG: 304100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304100 0 0 0 0 0 0 0 0 0 ENERGY: 304100 3784.0615 6088.6534 5133.9920 1228.5275 -44.8697 -1800.0033 0.0000 11383.8834 7107.0583 32881.3031 295.5242 25774.2448 32941.3036 297.3555 PRESSURE: 304200 0 0 0 0 0 0 0 0 0 GPRESSURE: 304200 0 0 0 0 0 0 0 0 0 PRESSAVG: 304200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304200 0 0 0 0 0 0 0 0 0 ENERGY: 304200 3696.2418 6057.5965 5114.6522 1255.1542 -44.5501 -1756.5398 0.0000 11378.7174 7201.6130 32902.8852 299.4560 25701.2722 32968.7492 297.0047 LDB: ============= START OF LOAD BALANCING ============== 5853.72 LDB: ============== END OF LOAD BALANCING =============== 5853.72 LDB: =============== DONE WITH MIGRATION ================ 5853.72 PRESSURE: 304300 0 0 0 0 0 0 0 0 0 GPRESSURE: 304300 0 0 0 0 0 0 0 0 0 PRESSAVG: 304300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304300 0 0 0 0 0 0 0 0 0 ENERGY: 304300 3728.9441 6122.1093 5157.6933 1243.3903 -45.2452 -1799.0869 0.0000 11377.7270 7088.7050 32874.2369 294.7611 25785.5319 32937.2305 298.5117 LDB: ============= START OF LOAD BALANCING ============== 5855.65 LDB: ============== END OF LOAD BALANCING =============== 5855.65 LDB: =============== DONE WITH MIGRATION ================ 5855.65 PRESSURE: 304400 0 0 0 0 0 0 0 0 0 GPRESSURE: 304400 0 0 0 0 0 0 0 0 0 PRESSAVG: 304400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304400 0 0 0 0 0 0 0 0 0 ENERGY: 304400 3717.7693 6112.8598 5203.5595 1228.0495 -44.5562 -1776.3327 0.0000 11381.2029 7055.0959 32877.6478 293.3636 25822.5519 32933.2443 298.1493 PRESSURE: 304500 0 0 0 0 0 0 0 0 0 GPRESSURE: 304500 0 0 0 0 0 0 0 0 0 PRESSAVG: 304500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304500 0 0 0 0 0 0 0 0 0 ENERGY: 304500 3694.2320 6051.1389 5129.0714 1244.4997 -42.7974 -1780.5072 0.0000 11384.7599 7129.8778 32810.2750 296.4731 25680.3972 32865.7666 297.1984 PRESSURE: 304600 0 0 0 0 0 0 0 0 0 GPRESSURE: 304600 0 0 0 0 0 0 0 0 0 PRESSAVG: 304600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304600 0 0 0 0 0 0 0 0 0 ENERGY: 304600 3739.0927 6027.4463 5189.3241 1189.4566 -44.4552 -1812.8020 0.0000 11374.5970 7206.0684 32868.7278 299.6413 25662.6594 32933.0849 297.2305 PRESSURE: 304700 0 0 0 0 0 0 0 0 0 GPRESSURE: 304700 0 0 0 0 0 0 0 0 0 PRESSAVG: 304700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304700 0 0 0 0 0 0 0 0 0 ENERGY: 304700 3779.9037 6183.6756 5098.7162 1212.2408 -43.6159 -1786.3689 0.0000 11374.0051 7040.7325 32859.2891 292.7663 25818.5567 32919.5568 298.4407 PRESSURE: 304800 0 0 0 0 0 0 0 0 0 GPRESSURE: 304800 0 0 0 0 0 0 0 0 0 PRESSAVG: 304800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304800 0 0 0 0 0 0 0 0 0 ENERGY: 304800 3721.2974 6141.6547 5080.2030 1237.6484 -43.9309 -1793.1106 0.0000 11379.7817 7182.0902 32905.6338 298.6442 25723.5436 32962.4527 298.4399 PRESSURE: 304900 0 0 0 0 0 0 0 0 0 GPRESSURE: 304900 0 0 0 0 0 0 0 0 0 PRESSAVG: 304900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304900 0 0 0 0 0 0 0 0 0 ENERGY: 304900 3780.0766 5990.1106 5162.5239 1260.0198 -43.9431 -1809.2892 0.0000 11380.5929 7086.5726 32806.6641 294.6724 25720.0915 32870.3491 296.7178 PRESSURE: 305000 0 0 0 0 0 0 0 0 0 GPRESSURE: 305000 0 0 0 0 0 0 0 0 0 PRESSAVG: 305000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305000 0 0 0 0 0 0 0 0 0 TIMING: 305000 CPU: 5840, 0.019082/step Wall: 5867.02, 0.0191877/step, 1.04999 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 305000 3634.9664 6014.1991 5148.9902 1227.8543 -45.6698 -1763.5651 0.0000 11381.8779 7190.7986 32789.4516 299.0063 25598.6530 32854.8994 295.0495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 305100 0 0 0 0 0 0 0 0 0 GPRESSURE: 305100 0 0 0 0 0 0 0 0 0 PRESSAVG: 305100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305100 0 0 0 0 0 0 0 0 0 ENERGY: 305100 3737.5610 6010.6401 5159.0718 1244.4950 -45.8584 -1830.6476 0.0000 11393.4806 7158.0742 32826.8168 297.6456 25668.7426 32892.7573 296.8113 PRESSURE: 305200 0 0 0 0 0 0 0 0 0 GPRESSURE: 305200 0 0 0 0 0 0 0 0 0 PRESSAVG: 305200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305200 0 0 0 0 0 0 0 0 0 ENERGY: 305200 3771.4115 6050.6186 5213.0088 1227.8035 -46.7880 -1822.3732 0.0000 11393.1952 7097.6426 32884.5189 295.1327 25786.8763 32947.8443 297.3066 PRESSURE: 305300 0 0 0 0 0 0 0 0 0 GPRESSURE: 305300 0 0 0 0 0 0 0 0 0 PRESSAVG: 305300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305300 0 0 0 0 0 0 0 0 0 ENERGY: 305300 3723.3938 6070.3334 5149.8973 1233.2038 -47.3255 -1793.2625 0.0000 11391.0371 7181.3856 32908.6631 298.6149 25727.2774 32970.6644 297.6655 PRESSURE: 305400 0 0 0 0 0 0 0 0 0 GPRESSURE: 305400 0 0 0 0 0 0 0 0 0 PRESSAVG: 305400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305400 0 0 0 0 0 0 0 0 0 ENERGY: 305400 3772.3632 6005.0087 5161.0762 1244.1995 -45.5896 -1766.4970 0.0000 11388.3517 7171.7155 32930.6282 298.2128 25758.9127 32989.6435 298.1099 PRESSURE: 305500 0 0 0 0 0 0 0 0 0 GPRESSURE: 305500 0 0 0 0 0 0 0 0 0 PRESSAVG: 305500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305500 0 0 0 0 0 0 0 0 0 ENERGY: 305500 3792.0913 6038.0607 5152.2779 1233.1897 -46.1365 -1808.6544 0.0000 11388.4439 7200.9392 32950.2117 299.4280 25749.2725 33008.7826 298.8193 PRESSURE: 305600 0 0 0 0 0 0 0 0 0 GPRESSURE: 305600 0 0 0 0 0 0 0 0 0 PRESSAVG: 305600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305600 0 0 0 0 0 0 0 0 0 ENERGY: 305600 3720.5360 6148.2069 5139.4761 1207.2346 -46.3630 -1759.1240 0.0000 11382.6345 7161.0158 32953.6169 297.7679 25792.6010 33013.7348 299.5044 PRESSURE: 305700 0 0 0 0 0 0 0 0 0 GPRESSURE: 305700 0 0 0 0 0 0 0 0 0 PRESSAVG: 305700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305700 0 0 0 0 0 0 0 0 0 ENERGY: 305700 3766.4428 6108.9813 5164.5012 1255.8699 -44.5107 -1780.0410 0.0000 11392.7044 7113.9882 32977.9362 295.8124 25863.9479 33033.6909 299.4279 PRESSURE: 305800 0 0 0 0 0 0 0 0 0 GPRESSURE: 305800 0 0 0 0 0 0 0 0 0 PRESSAVG: 305800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305800 0 0 0 0 0 0 0 0 0 ENERGY: 305800 3784.3599 6060.1156 5159.3887 1178.8739 -45.7586 -1815.2968 0.0000 11387.3729 7188.6319 32897.6875 298.9162 25709.0556 32954.1881 299.3032 PRESSURE: 305900 0 0 0 0 0 0 0 0 0 GPRESSURE: 305900 0 0 0 0 0 0 0 0 0 PRESSAVG: 305900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305900 0 0 0 0 0 0 0 0 0 ENERGY: 305900 3743.4106 6058.9640 5199.2049 1190.8033 -44.9938 -1740.8435 0.0000 11386.6929 7203.3996 32996.6380 299.5303 25793.2384 33054.5795 300.4038 PRESSURE: 306000 0 0 0 0 0 0 0 0 0 GPRESSURE: 306000 0 0 0 0 0 0 0 0 0 PRESSAVG: 306000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306000 0 0 0 0 0 0 0 0 0 TIMING: 306000 CPU: 5859.02, 0.0190255/step Wall: 5886.12, 0.0191009/step, 1.03994 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 306000 3745.7809 6003.8201 5182.4025 1269.2140 -44.9261 -1761.3811 0.0000 11390.4433 7243.4456 33028.7991 301.1955 25785.3535 33088.2879 301.2943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 306000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 306000 WRITING COORDINATES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306100 0 0 0 0 0 0 0 0 0 GPRESSURE: 306100 0 0 0 0 0 0 0 0 0 PRESSAVG: 306100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306100 0 0 0 0 0 0 0 0 0 ENERGY: 306100 3759.5402 6029.4362 5109.6387 1220.3289 -45.0683 -1799.4989 0.0000 11383.0731 7331.7315 32989.1814 304.8666 25657.4499 33055.8019 299.8873 PRESSURE: 306200 0 0 0 0 0 0 0 0 0 GPRESSURE: 306200 0 0 0 0 0 0 0 0 0 PRESSAVG: 306200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306200 0 0 0 0 0 0 0 0 0 ENERGY: 306200 3730.3509 6034.2627 5160.4346 1269.3839 -43.3140 -1780.0719 0.0000 11382.6941 7145.3294 32899.0697 297.1156 25753.7403 32963.0569 300.3496 PRESSURE: 306300 0 0 0 0 0 0 0 0 0 GPRESSURE: 306300 0 0 0 0 0 0 0 0 0 PRESSAVG: 306300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306300 0 0 0 0 0 0 0 0 0 ENERGY: 306300 3759.8275 6153.2867 5132.1369 1198.0269 -43.6366 -1828.6962 0.0000 11382.5686 7134.5572 32888.0709 296.6677 25753.5137 32948.8304 298.1539 PRESSURE: 306400 0 0 0 0 0 0 0 0 0 GPRESSURE: 306400 0 0 0 0 0 0 0 0 0 PRESSAVG: 306400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306400 0 0 0 0 0 0 0 0 0 ENERGY: 306400 3732.2846 6082.4464 5147.1034 1234.6488 -43.0706 -1819.2545 0.0000 11386.9484 7211.4609 32932.5675 299.8655 25721.1066 32996.1768 299.0540 PRESSURE: 306500 0 0 0 0 0 0 0 0 0 GPRESSURE: 306500 0 0 0 0 0 0 0 0 0 PRESSAVG: 306500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306500 0 0 0 0 0 0 0 0 0 ENERGY: 306500 3737.1397 6095.2715 5195.1051 1195.7835 -43.4288 -1822.3463 0.0000 11398.2087 7291.5069 33047.2404 303.1940 25755.7334 33113.7715 300.8829 PRESSURE: 306600 0 0 0 0 0 0 0 0 0 GPRESSURE: 306600 0 0 0 0 0 0 0 0 0 PRESSAVG: 306600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306600 0 0 0 0 0 0 0 0 0 ENERGY: 306600 3733.6803 6080.5804 5124.9410 1202.6175 -42.3166 -1789.7792 0.0000 11398.0701 7272.2090 32980.0025 302.3915 25707.7934 33046.3835 300.7972 PRESSURE: 306700 0 0 0 0 0 0 0 0 0 GPRESSURE: 306700 0 0 0 0 0 0 0 0 0 PRESSAVG: 306700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306700 0 0 0 0 0 0 0 0 0 ENERGY: 306700 3833.6140 6024.2921 5219.1063 1217.3202 -42.5318 -1811.9667 0.0000 11394.0258 7086.9906 32920.8504 294.6898 25833.8598 32980.7778 299.9814 PRESSURE: 306800 0 0 0 0 0 0 0 0 0 GPRESSURE: 306800 0 0 0 0 0 0 0 0 0 PRESSAVG: 306800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306800 0 0 0 0 0 0 0 0 0 ENERGY: 306800 3691.0778 6102.4489 5182.4645 1248.9381 -42.7703 -1776.9067 0.0000 11383.7653 7186.8677 32975.8853 298.8429 25789.0177 33041.5933 299.7500 PRESSURE: 306900 0 0 0 0 0 0 0 0 0 GPRESSURE: 306900 0 0 0 0 0 0 0 0 0 PRESSAVG: 306900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306900 0 0 0 0 0 0 0 0 0 ENERGY: 306900 3746.2522 5993.3122 5151.2316 1257.6299 -42.7874 -1747.1725 0.0000 11392.2731 7241.7901 32992.5291 301.1266 25750.7390 33052.3494 300.2772 PRESSURE: 307000 0 0 0 0 0 0 0 0 0 GPRESSURE: 307000 0 0 0 0 0 0 0 0 0 PRESSAVG: 307000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307000 0 0 0 0 0 0 0 0 0 TIMING: 307000 CPU: 5878.1, 0.0190766/step Wall: 5905.27, 0.0191441/step, 1.03697 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 307000 3698.1911 6108.1171 5133.0124 1216.4619 -44.3316 -1726.1452 0.0000 11387.6363 7198.9730 32971.9149 299.3462 25772.9419 33032.7809 299.9584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 307000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 307000 WRITING COORDINATES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 307100 0 0 0 0 0 0 0 0 0 GPRESSURE: 307100 0 0 0 0 0 0 0 0 0 PRESSAVG: 307100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307100 0 0 0 0 0 0 0 0 0 ENERGY: 307100 3661.6013 6109.2262 5162.7969 1208.7847 -44.0560 -1816.9733 0.0000 11394.8786 7273.3735 32949.6319 302.4399 25676.2584 33005.2004 299.3933 PRESSURE: 307200 0 0 0 0 0 0 0 0 0 GPRESSURE: 307200 0 0 0 0 0 0 0 0 0 PRESSAVG: 307200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307200 0 0 0 0 0 0 0 0 0 ENERGY: 307200 3751.2425 6069.9604 5164.4724 1239.0833 -44.5659 -1759.0060 0.0000 11400.4282 7239.4345 33061.0495 301.0287 25821.6150 33121.0117 300.8828 PRESSURE: 307300 0 0 0 0 0 0 0 0 0 GPRESSURE: 307300 0 0 0 0 0 0 0 0 0 PRESSAVG: 307300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307300 0 0 0 0 0 0 0 0 0 ENERGY: 307300 3791.6273 6003.3388 5150.3806 1215.7127 -44.5174 -1746.9791 0.0000 11401.9958 7328.5268 33100.0853 304.7333 25771.5586 33161.8462 302.3676 PRESSURE: 307400 0 0 0 0 0 0 0 0 0 GPRESSURE: 307400 0 0 0 0 0 0 0 0 0 PRESSAVG: 307400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307400 0 0 0 0 0 0 0 0 0 ENERGY: 307400 3786.1654 6051.1227 5188.8501 1237.4592 -44.0052 -1791.1534 0.0000 11407.1573 7306.5545 33142.1506 303.8197 25835.5961 33205.1255 303.2881 PRESSURE: 307500 0 0 0 0 0 0 0 0 0 GPRESSURE: 307500 0 0 0 0 0 0 0 0 0 PRESSAVG: 307500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307500 0 0 0 0 0 0 0 0 0 ENERGY: 307500 3755.8205 6057.2133 5149.0599 1187.5311 -41.3941 -1772.6612 0.0000 11397.2404 7289.6284 33022.4382 303.1158 25732.8099 33082.2970 303.1609 PRESSURE: 307600 0 0 0 0 0 0 0 0 0 GPRESSURE: 307600 0 0 0 0 0 0 0 0 0 PRESSAVG: 307600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307600 0 0 0 0 0 0 0 0 0 ENERGY: 307600 3731.0688 6097.0118 5148.5874 1225.5838 -43.0025 -1751.3088 0.0000 11392.2978 7203.8791 33004.1173 299.5502 25800.2382 33059.9788 300.5154 PRESSURE: 307700 0 0 0 0 0 0 0 0 0 GPRESSURE: 307700 0 0 0 0 0 0 0 0 0 PRESSAVG: 307700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307700 0 0 0 0 0 0 0 0 0 ENERGY: 307700 3767.2541 6072.5290 5205.0853 1232.1969 -43.9008 -1767.3540 0.0000 11393.5704 7204.1974 33063.5784 299.5635 25859.3810 33118.2202 300.8996 PRESSURE: 307800 0 0 0 0 0 0 0 0 0 GPRESSURE: 307800 0 0 0 0 0 0 0 0 0 PRESSAVG: 307800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307800 0 0 0 0 0 0 0 0 0 ENERGY: 307800 3734.4652 5965.2026 5132.7029 1227.5288 -44.1814 -1754.2498 0.0000 11392.0404 7360.5851 33014.0938 306.0663 25653.5086 33082.4099 301.8132 PRESSURE: 307900 0 0 0 0 0 0 0 0 0 GPRESSURE: 307900 0 0 0 0 0 0 0 0 0 PRESSAVG: 307900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307900 0 0 0 0 0 0 0 0 0 ENERGY: 307900 3745.4925 6042.8798 5152.5788 1230.7209 -43.8388 -1736.9961 0.0000 11388.4871 7218.5481 32997.8724 300.1602 25779.3243 33059.5639 299.6033 PRESSURE: 308000 0 0 0 0 0 0 0 0 0 GPRESSURE: 308000 0 0 0 0 0 0 0 0 0 PRESSAVG: 308000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308000 0 0 0 0 0 0 0 0 0 TIMING: 308000 CPU: 5897.13, 0.0190322/step Wall: 5924.38, 0.0191163/step, 1.03016 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 308000 3752.9967 6071.3262 5163.5277 1190.4833 -43.9430 -1741.1541 0.0000 11383.5107 7211.5402 32988.2877 299.8688 25776.7475 33044.3910 300.2667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 308000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 308000 WRITING COORDINATES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 308100 0 0 0 0 0 0 0 0 0 GPRESSURE: 308100 0 0 0 0 0 0 0 0 0 PRESSAVG: 308100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308100 0 0 0 0 0 0 0 0 0 ENERGY: 308100 3757.7786 6008.3279 5136.0160 1232.7941 -43.9205 -1762.9920 0.0000 11395.1568 7250.8184 32973.9791 301.5020 25723.1607 33035.0907 299.5239 PRESSURE: 308200 0 0 0 0 0 0 0 0 0 GPRESSURE: 308200 0 0 0 0 0 0 0 0 0 PRESSAVG: 308200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308200 0 0 0 0 0 0 0 0 0 ENERGY: 308200 3880.2766 6001.3757 5172.3722 1221.0832 -44.2523 -1820.6520 0.0000 11399.3421 7160.7223 32970.2677 297.7557 25809.5454 33032.9222 300.1470 LDB: ============= START OF LOAD BALANCING ============== 5930.25 LDB: ============== END OF LOAD BALANCING =============== 5930.25 LDB: =============== DONE WITH MIGRATION ================ 5930.25 PRESSURE: 308300 0 0 0 0 0 0 0 0 0 GPRESSURE: 308300 0 0 0 0 0 0 0 0 0 PRESSAVG: 308300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308300 0 0 0 0 0 0 0 0 0 ENERGY: 308300 3734.4152 6084.3773 5145.7909 1216.6210 -45.7681 -1821.2207 0.0000 11402.3141 7257.1652 32973.6950 301.7660 25716.5298 33042.4023 299.8606 LDB: ============= START OF LOAD BALANCING ============== 5932.18 LDB: ============== END OF LOAD BALANCING =============== 5932.18 LDB: =============== DONE WITH MIGRATION ================ 5932.18 PRESSURE: 308400 0 0 0 0 0 0 0 0 0 GPRESSURE: 308400 0 0 0 0 0 0 0 0 0 PRESSAVG: 308400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308400 0 0 0 0 0 0 0 0 0 ENERGY: 308400 3807.6286 6071.6903 5126.9705 1204.5667 -45.5908 -1744.5176 0.0000 11394.3775 7232.5067 33047.6319 300.7406 25815.1252 33105.9650 300.4785 PRESSURE: 308500 0 0 0 0 0 0 0 0 0 GPRESSURE: 308500 0 0 0 0 0 0 0 0 0 PRESSAVG: 308500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308500 0 0 0 0 0 0 0 0 0 ENERGY: 308500 3733.7000 6164.4241 5151.0359 1228.2006 -42.3924 -1763.8893 0.0000 11401.6537 7165.9864 33038.7189 297.9746 25872.7325 33104.3559 302.1625 PRESSURE: 308600 0 0 0 0 0 0 0 0 0 GPRESSURE: 308600 0 0 0 0 0 0 0 0 0 PRESSAVG: 308600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308600 0 0 0 0 0 0 0 0 0 ENERGY: 308600 3733.4006 6134.1644 5152.4072 1217.1175 -44.8652 -1812.4456 0.0000 11411.2237 7155.2753 32946.2779 297.5292 25791.0026 33008.1751 299.7077 PRESSURE: 308700 0 0 0 0 0 0 0 0 0 GPRESSURE: 308700 0 0 0 0 0 0 0 0 0 PRESSAVG: 308700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308700 0 0 0 0 0 0 0 0 0 ENERGY: 308700 3738.6256 6040.0612 5164.0066 1240.9118 -44.6409 -1861.3886 0.0000 11405.9168 7272.6579 32956.1503 302.4102 25683.4924 33021.0250 300.3277 PRESSURE: 308800 0 0 0 0 0 0 0 0 0 GPRESSURE: 308800 0 0 0 0 0 0 0 0 0 PRESSAVG: 308800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308800 0 0 0 0 0 0 0 0 0 ENERGY: 308800 3714.0912 6068.5874 5187.6778 1215.4824 -45.0551 -1808.7921 0.0000 11408.6664 7158.7246 32899.3826 297.6726 25740.6579 32965.2635 299.3824 PRESSURE: 308900 0 0 0 0 0 0 0 0 0 GPRESSURE: 308900 0 0 0 0 0 0 0 0 0 PRESSAVG: 308900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308900 0 0 0 0 0 0 0 0 0 ENERGY: 308900 3630.5397 6077.1722 5177.0756 1249.5937 -46.5248 -1762.0340 0.0000 11406.2584 7208.1795 32940.2603 299.7290 25732.0808 32995.0410 298.6109 PRESSURE: 309000 0 0 0 0 0 0 0 0 0 GPRESSURE: 309000 0 0 0 0 0 0 0 0 0 PRESSAVG: 309000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309000 0 0 0 0 0 0 0 0 0 TIMING: 309000 CPU: 5916.19, 0.0190543/step Wall: 5943.53, 0.0191457/step, 1.02642 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 309000 3746.5016 6005.1684 5177.2578 1247.3813 -47.1964 -1742.7953 0.0000 11405.8974 7269.4866 33061.7013 302.2783 25792.2148 33123.0398 300.0617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 309000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 309000 WRITING COORDINATES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 309100 0 0 0 0 0 0 0 0 0 GPRESSURE: 309100 0 0 0 0 0 0 0 0 0 PRESSAVG: 309100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309100 0 0 0 0 0 0 0 0 0 ENERGY: 309100 3799.1696 6028.7407 5174.2408 1181.4524 -44.9004 -1763.4158 0.0000 11401.5109 7248.8401 33025.6382 301.4198 25776.7981 33089.0715 301.5873 PRESSURE: 309200 0 0 0 0 0 0 0 0 0 GPRESSURE: 309200 0 0 0 0 0 0 0 0 0 PRESSAVG: 309200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309200 0 0 0 0 0 0 0 0 0 ENERGY: 309200 3706.9577 6065.5322 5144.2721 1250.4483 -44.6962 -1839.7392 0.0000 11404.5533 7213.6966 32901.0247 299.9585 25687.3280 32960.8202 299.3301 PRESSURE: 309300 0 0 0 0 0 0 0 0 0 GPRESSURE: 309300 0 0 0 0 0 0 0 0 0 PRESSAVG: 309300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309300 0 0 0 0 0 0 0 0 0 ENERGY: 309300 3756.1719 6064.1246 5172.7598 1225.2259 -44.0475 -1757.7833 0.0000 11398.2282 7133.0578 32947.7374 296.6054 25814.6796 33004.4885 299.9805 PRESSURE: 309400 0 0 0 0 0 0 0 0 0 GPRESSURE: 309400 0 0 0 0 0 0 0 0 0 PRESSAVG: 309400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309400 0 0 0 0 0 0 0 0 0 ENERGY: 309400 3789.9062 6093.7653 5138.1378 1234.7067 -43.6058 -1872.7673 0.0000 11404.9926 7172.7797 32917.9153 298.2571 25745.1356 32983.3079 298.8248 PRESSURE: 309500 0 0 0 0 0 0 0 0 0 GPRESSURE: 309500 0 0 0 0 0 0 0 0 0 PRESSAVG: 309500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309500 0 0 0 0 0 0 0 0 0 ENERGY: 309500 3750.8173 6073.1148 5125.8926 1200.8969 -43.7988 -1818.3108 0.0000 11406.2761 7174.1646 32869.0527 298.3146 25694.8881 32927.6832 298.3344 PRESSURE: 309600 0 0 0 0 0 0 0 0 0 GPRESSURE: 309600 0 0 0 0 0 0 0 0 0 PRESSAVG: 309600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309600 0 0 0 0 0 0 0 0 0 ENERGY: 309600 3680.6843 5998.1735 5112.2632 1268.8928 -43.3887 -1746.8833 0.0000 11404.3937 7200.4336 32874.5691 299.4070 25674.1355 32933.4546 298.1444 PRESSURE: 309700 0 0 0 0 0 0 0 0 0 GPRESSURE: 309700 0 0 0 0 0 0 0 0 0 PRESSAVG: 309700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309700 0 0 0 0 0 0 0 0 0 ENERGY: 309700 3615.1397 6052.8675 5178.6476 1217.4089 -42.0219 -1726.2905 0.0000 11409.1290 7141.7875 32846.6678 296.9683 25704.8803 32910.3033 297.0822 PRESSURE: 309800 0 0 0 0 0 0 0 0 0 GPRESSURE: 309800 0 0 0 0 0 0 0 0 0 PRESSAVG: 309800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309800 0 0 0 0 0 0 0 0 0 ENERGY: 309800 3647.8348 6091.4516 5129.8334 1225.8969 -43.9839 -1744.6066 0.0000 11408.2468 7128.2104 32842.8834 296.4038 25714.6730 32911.8599 297.0203 PRESSURE: 309900 0 0 0 0 0 0 0 0 0 GPRESSURE: 309900 0 0 0 0 0 0 0 0 0 PRESSAVG: 309900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309900 0 0 0 0 0 0 0 0 0 ENERGY: 309900 3745.5356 6061.6859 5182.6091 1223.1827 -44.4627 -1825.9085 0.0000 11400.2813 7256.1083 32999.0316 301.7220 25742.9233 33061.4465 299.7878 PRESSURE: 310000 0 0 0 0 0 0 0 0 0 GPRESSURE: 310000 0 0 0 0 0 0 0 0 0 PRESSAVG: 310000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310000 0 0 0 0 0 0 0 0 0 TIMING: 310000 CPU: 5935.24, 0.0190543/step Wall: 5962.65, 0.0191218/step, 1.01983 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310000 3684.4717 5963.7999 5195.9174 1255.1036 -44.8608 -1755.5148 0.0000 11398.4814 7244.7047 32942.1030 301.2478 25697.3983 33006.8538 299.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 310100 0 0 0 0 0 0 0 0 0 GPRESSURE: 310100 0 0 0 0 0 0 0 0 0 PRESSAVG: 310100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310100 0 0 0 0 0 0 0 0 0 ENERGY: 310100 3853.6423 6068.9079 5193.7307 1245.5995 -44.8086 -1855.0011 0.0000 11406.3353 7178.5397 33046.9457 298.4966 25868.4060 33100.4893 299.5344 PRESSURE: 310200 0 0 0 0 0 0 0 0 0 GPRESSURE: 310200 0 0 0 0 0 0 0 0 0 PRESSAVG: 310200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310200 0 0 0 0 0 0 0 0 0 ENERGY: 310200 3701.3217 6053.1689 5164.0062 1233.3558 -46.4342 -1771.4922 0.0000 11407.2350 7212.9937 32954.1551 299.9292 25741.1614 33015.5296 299.4233 PRESSURE: 310300 0 0 0 0 0 0 0 0 0 GPRESSURE: 310300 0 0 0 0 0 0 0 0 0 PRESSAVG: 310300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310300 0 0 0 0 0 0 0 0 0 ENERGY: 310300 3798.0447 6191.8764 5105.5207 1143.6032 -44.6637 -1836.7392 0.0000 11412.9894 7158.0455 32928.6770 297.6444 25770.6315 32987.6055 299.7021 PRESSURE: 310400 0 0 0 0 0 0 0 0 0 GPRESSURE: 310400 0 0 0 0 0 0 0 0 0 PRESSAVG: 310400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310400 0 0 0 0 0 0 0 0 0 ENERGY: 310400 3740.7868 6052.5976 5156.3369 1247.8357 -44.7515 -1851.6261 0.0000 11403.0634 7262.3649 32966.6078 301.9822 25704.2429 33030.6220 299.5790 PRESSURE: 310500 0 0 0 0 0 0 0 0 0 GPRESSURE: 310500 0 0 0 0 0 0 0 0 0 PRESSAVG: 310500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310500 0 0 0 0 0 0 0 0 0 ENERGY: 310500 3717.7433 6010.9896 5152.3149 1223.3452 -46.3926 -1762.4142 0.0000 11397.7342 7283.0986 32976.4190 302.8443 25693.3204 33042.5316 300.8177 PRESSURE: 310600 0 0 0 0 0 0 0 0 0 GPRESSURE: 310600 0 0 0 0 0 0 0 0 0 PRESSAVG: 310600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310600 0 0 0 0 0 0 0 0 0 ENERGY: 310600 3730.4636 6053.9950 5165.9720 1247.6264 -47.5921 -1823.7537 0.0000 11394.1377 7229.3563 32950.2052 300.6096 25720.8489 33006.1009 300.0495 PRESSURE: 310700 0 0 0 0 0 0 0 0 0 GPRESSURE: 310700 0 0 0 0 0 0 0 0 0 PRESSAVG: 310700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310700 0 0 0 0 0 0 0 0 0 ENERGY: 310700 3748.9655 6030.4932 5134.1983 1266.7904 -47.4643 -1800.3140 0.0000 11396.4127 7239.1807 32968.2624 301.0181 25729.0817 33034.9687 300.2967 PRESSURE: 310800 0 0 0 0 0 0 0 0 0 GPRESSURE: 310800 0 0 0 0 0 0 0 0 0 PRESSAVG: 310800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310800 0 0 0 0 0 0 0 0 0 ENERGY: 310800 3768.9216 6102.9026 5146.5209 1254.5942 -44.5610 -1803.2584 0.0000 11398.9121 7186.7470 33010.7791 298.8378 25824.0321 33072.5102 299.8941 PRESSURE: 310900 0 0 0 0 0 0 0 0 0 GPRESSURE: 310900 0 0 0 0 0 0 0 0 0 PRESSAVG: 310900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310900 0 0 0 0 0 0 0 0 0 ENERGY: 310900 3706.7310 6160.4931 5169.9777 1208.6328 -45.6493 -1754.3019 0.0000 11393.3689 7149.0191 32988.2714 297.2691 25839.2523 33043.0695 301.6728 PRESSURE: 311000 0 0 0 0 0 0 0 0 0 GPRESSURE: 311000 0 0 0 0 0 0 0 0 0 PRESSAVG: 311000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311000 0 0 0 0 0 0 0 0 0 TIMING: 311000 CPU: 5954.28, 0.0190407/step Wall: 5981.75, 0.0191042/step, 1.01359 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 311000 3741.3919 6092.1041 5127.6502 1247.2627 -43.5556 -1773.6601 0.0000 11393.8814 7167.1562 32952.2308 298.0232 25785.0746 33013.8787 298.9744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 311000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 311000 WRITING COORDINATES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311100 0 0 0 0 0 0 0 0 0 GPRESSURE: 311100 0 0 0 0 0 0 0 0 0 PRESSAVG: 311100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311100 0 0 0 0 0 0 0 0 0 ENERGY: 311100 3680.2574 6051.4944 5158.2223 1206.6261 -44.9830 -1728.8089 0.0000 11388.9522 7163.5455 32875.3059 297.8731 25711.7605 32931.1876 298.7771 PRESSURE: 311200 0 0 0 0 0 0 0 0 0 GPRESSURE: 311200 0 0 0 0 0 0 0 0 0 PRESSAVG: 311200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311200 0 0 0 0 0 0 0 0 0 ENERGY: 311200 3743.9245 6070.1251 5131.7478 1209.2199 -45.5472 -1813.6577 0.0000 11389.2759 7242.2780 32927.3663 301.1469 25685.0883 32995.3938 298.8062 PRESSURE: 311300 0 0 0 0 0 0 0 0 0 GPRESSURE: 311300 0 0 0 0 0 0 0 0 0 PRESSAVG: 311300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311300 0 0 0 0 0 0 0 0 0 ENERGY: 311300 3715.0426 6182.9133 5140.8512 1238.0076 -44.7871 -1818.1376 0.0000 11389.3664 7076.0764 32879.3328 294.2360 25803.2565 32939.5750 298.9719 PRESSURE: 311400 0 0 0 0 0 0 0 0 0 GPRESSURE: 311400 0 0 0 0 0 0 0 0 0 PRESSAVG: 311400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311400 0 0 0 0 0 0 0 0 0 ENERGY: 311400 3757.3310 6110.7034 5122.7385 1200.0165 -44.0040 -1792.1158 0.0000 11390.4478 7076.3406 32821.4581 294.2470 25745.1174 32882.0510 296.8299 PRESSURE: 311500 0 0 0 0 0 0 0 0 0 GPRESSURE: 311500 0 0 0 0 0 0 0 0 0 PRESSAVG: 311500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311500 0 0 0 0 0 0 0 0 0 ENERGY: 311500 3693.0164 6004.4300 5184.4150 1214.5714 -44.3479 -1796.1185 0.0000 11388.5082 7155.9694 32800.4439 297.5581 25644.4745 32856.6820 296.8323 PRESSURE: 311600 0 0 0 0 0 0 0 0 0 GPRESSURE: 311600 0 0 0 0 0 0 0 0 0 PRESSAVG: 311600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311600 0 0 0 0 0 0 0 0 0 ENERGY: 311600 3668.6422 6068.9839 5119.0960 1174.2314 -42.1633 -1759.7350 0.0000 11383.5960 7100.6490 32713.3001 295.2577 25612.6510 32770.4168 295.6697 PRESSURE: 311700 0 0 0 0 0 0 0 0 0 GPRESSURE: 311700 0 0 0 0 0 0 0 0 0 PRESSAVG: 311700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311700 0 0 0 0 0 0 0 0 0 ENERGY: 311700 3645.2081 5976.7709 5181.1851 1245.5793 -44.6211 -1745.7657 0.0000 11379.1317 7124.5398 32762.0281 296.2512 25637.4883 32820.5428 296.1451 PRESSURE: 311800 0 0 0 0 0 0 0 0 0 GPRESSURE: 311800 0 0 0 0 0 0 0 0 0 PRESSAVG: 311800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311800 0 0 0 0 0 0 0 0 0 ENERGY: 311800 3688.3373 5935.3481 5156.3757 1258.3891 -44.4237 -1747.5595 0.0000 11388.2615 7098.9024 32733.6310 295.1851 25634.7286 32797.5954 295.2345 PRESSURE: 311900 0 0 0 0 0 0 0 0 0 GPRESSURE: 311900 0 0 0 0 0 0 0 0 0 PRESSAVG: 311900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311900 0 0 0 0 0 0 0 0 0 ENERGY: 311900 3717.4743 5953.6804 5177.4248 1260.5119 -46.7518 -1732.2289 0.0000 11394.1691 7018.3363 32742.6162 291.8350 25724.2800 32803.6229 295.1758 PRESSURE: 312000 0 0 0 0 0 0 0 0 0 GPRESSURE: 312000 0 0 0 0 0 0 0 0 0 PRESSAVG: 312000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312000 0 0 0 0 0 0 0 0 0 TIMING: 312000 CPU: 5973.38, 0.0190972/step Wall: 6000.93, 0.0191783/step, 1.01219 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 312000 3696.9984 6017.2395 5223.8686 1228.9475 -46.7936 -1809.0555 0.0000 11391.5471 7196.7296 32899.4815 299.2529 25702.7520 32963.6216 298.2561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 312000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 312000 WRITING COORDINATES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 312100 0 0 0 0 0 0 0 0 0 GPRESSURE: 312100 0 0 0 0 0 0 0 0 0 PRESSAVG: 312100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312100 0 0 0 0 0 0 0 0 0 ENERGY: 312100 3687.5118 6073.5546 5208.6988 1234.7989 -45.9358 -1828.3295 0.0000 11399.4629 7196.4051 32926.1668 299.2394 25729.7618 32988.3372 299.5574 PRESSURE: 312200 0 0 0 0 0 0 0 0 0 GPRESSURE: 312200 0 0 0 0 0 0 0 0 0 PRESSAVG: 312200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312200 0 0 0 0 0 0 0 0 0 ENERGY: 312200 3749.6240 5995.3777 5158.9880 1198.5065 -46.8811 -1758.5822 0.0000 11404.1026 7183.9798 32885.1153 298.7228 25701.1355 32946.2373 297.9585 LDB: ============= START OF LOAD BALANCING ============== 6006.82 LDB: ============== END OF LOAD BALANCING =============== 6006.82 LDB: =============== DONE WITH MIGRATION ================ 6006.82 PRESSURE: 312300 0 0 0 0 0 0 0 0 0 GPRESSURE: 312300 0 0 0 0 0 0 0 0 0 PRESSAVG: 312300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312300 0 0 0 0 0 0 0 0 0 ENERGY: 312300 3703.7909 5987.0694 5153.7446 1232.9239 -44.8180 -1774.4669 0.0000 11405.3707 7126.1338 32789.7485 296.3174 25663.6147 32845.4053 297.2896 LDB: ============= START OF LOAD BALANCING ============== 6008.77 LDB: ============== END OF LOAD BALANCING =============== 6008.78 LDB: =============== DONE WITH MIGRATION ================ 6008.78 PRESSURE: 312400 0 0 0 0 0 0 0 0 0 GPRESSURE: 312400 0 0 0 0 0 0 0 0 0 PRESSAVG: 312400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312400 0 0 0 0 0 0 0 0 0 ENERGY: 312400 3700.3568 6029.3895 5188.6807 1238.0791 -45.4366 -1808.2547 0.0000 11403.7459 7134.9009 32841.4617 296.6820 25706.5608 32905.5679 297.0047 PRESSURE: 312500 0 0 0 0 0 0 0 0 0 GPRESSURE: 312500 0 0 0 0 0 0 0 0 0 PRESSAVG: 312500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312500 0 0 0 0 0 0 0 0 0 ENERGY: 312500 3715.6033 6082.7129 5126.7422 1270.2377 -43.3246 -1805.7038 0.0000 11399.6293 7092.1685 32838.0654 294.9051 25745.8969 32901.4809 296.2146 PRESSURE: 312600 0 0 0 0 0 0 0 0 0 GPRESSURE: 312600 0 0 0 0 0 0 0 0 0 PRESSAVG: 312600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312600 0 0 0 0 0 0 0 0 0 ENERGY: 312600 3755.8827 6127.5265 5158.5309 1187.5296 -44.6171 -1870.7686 0.0000 11400.0880 7217.6406 32931.8125 300.1225 25714.1720 32997.8983 299.3637 PRESSURE: 312700 0 0 0 0 0 0 0 0 0 GPRESSURE: 312700 0 0 0 0 0 0 0 0 0 PRESSAVG: 312700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312700 0 0 0 0 0 0 0 0 0 ENERGY: 312700 3763.4369 6007.7099 5207.9838 1217.9022 -45.1603 -1794.6913 0.0000 11404.5512 7174.0132 32935.7457 298.3083 25761.7325 32997.4008 298.7035 PRESSURE: 312800 0 0 0 0 0 0 0 0 0 GPRESSURE: 312800 0 0 0 0 0 0 0 0 0 PRESSAVG: 312800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312800 0 0 0 0 0 0 0 0 0 ENERGY: 312800 3691.3033 6065.3546 5185.4510 1224.0741 -42.2467 -1803.9511 0.0000 11400.8599 7257.5815 32978.4266 301.7833 25720.8451 33036.7832 300.4217 PRESSURE: 312900 0 0 0 0 0 0 0 0 0 GPRESSURE: 312900 0 0 0 0 0 0 0 0 0 PRESSAVG: 312900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312900 0 0 0 0 0 0 0 0 0 ENERGY: 312900 3729.1315 5941.4406 5168.5407 1255.5576 -43.1253 -1718.1308 0.0000 11399.3070 7264.8358 32997.5571 302.0849 25732.7214 33057.1747 301.2399 PRESSURE: 313000 0 0 0 0 0 0 0 0 0 GPRESSURE: 313000 0 0 0 0 0 0 0 0 0 PRESSAVG: 313000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313000 0 0 0 0 0 0 0 0 0 TIMING: 313000 CPU: 5992.48, 0.019104/step Wall: 6020.14, 0.01921/step, 1.00852 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 313000 3772.6456 6076.2627 5195.2453 1220.8826 -44.7744 -1782.0615 0.0000 11396.6214 7093.5707 32928.3926 294.9634 25834.8218 32988.9991 298.8748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 313000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 313000 WRITING COORDINATES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 313100 0 0 0 0 0 0 0 0 0 GPRESSURE: 313100 0 0 0 0 0 0 0 0 0 PRESSAVG: 313100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313100 0 0 0 0 0 0 0 0 0 ENERGY: 313100 3766.6877 6009.4938 5143.2568 1232.6338 -44.4629 -1754.9379 0.0000 11395.0434 7106.3743 32854.0891 295.4958 25747.7148 32912.3989 298.2920 PRESSURE: 313200 0 0 0 0 0 0 0 0 0 GPRESSURE: 313200 0 0 0 0 0 0 0 0 0 PRESSAVG: 313200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313200 0 0 0 0 0 0 0 0 0 ENERGY: 313200 3668.9676 5966.9978 5185.2073 1250.8503 -45.2930 -1690.1161 0.0000 11392.7383 7198.9534 32928.3055 299.3454 25729.3521 32987.3063 298.8766 PRESSURE: 313300 0 0 0 0 0 0 0 0 0 GPRESSURE: 313300 0 0 0 0 0 0 0 0 0 PRESSAVG: 313300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313300 0 0 0 0 0 0 0 0 0 ENERGY: 313300 3751.4532 5987.8183 5179.8390 1204.3041 -44.2362 -1818.2313 0.0000 11404.4361 7159.2331 32824.6164 297.6938 25665.3833 32889.4078 298.1688 PRESSURE: 313400 0 0 0 0 0 0 0 0 0 GPRESSURE: 313400 0 0 0 0 0 0 0 0 0 PRESSAVG: 313400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313400 0 0 0 0 0 0 0 0 0 ENERGY: 313400 3735.3332 6057.1912 5166.9354 1238.8073 -45.8494 -1834.0323 0.0000 11400.2102 7223.4116 32942.0072 300.3624 25718.5956 33008.0755 299.0371 PRESSURE: 313500 0 0 0 0 0 0 0 0 0 GPRESSURE: 313500 0 0 0 0 0 0 0 0 0 PRESSAVG: 313500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313500 0 0 0 0 0 0 0 0 0 ENERGY: 313500 3661.7707 5972.4567 5155.3507 1252.7483 -45.8256 -1722.4149 0.0000 11398.6253 7239.1973 32911.9085 301.0188 25672.7112 32974.7492 299.5904 PRESSURE: 313600 0 0 0 0 0 0 0 0 0 GPRESSURE: 313600 0 0 0 0 0 0 0 0 0 PRESSAVG: 313600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313600 0 0 0 0 0 0 0 0 0 ENERGY: 313600 3726.5321 6031.7734 5163.8835 1246.2718 -45.2660 -1772.3781 0.0000 11409.2133 7107.6757 32867.7058 295.5499 25760.0301 32923.4260 298.9501 PRESSURE: 313700 0 0 0 0 0 0 0 0 0 GPRESSURE: 313700 0 0 0 0 0 0 0 0 0 PRESSAVG: 313700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313700 0 0 0 0 0 0 0 0 0 ENERGY: 313700 3716.2974 5995.3124 5138.5619 1232.3964 -47.2020 -1776.3207 0.0000 11403.2164 7208.5952 32870.8570 299.7463 25662.2618 32936.2398 298.0038 PRESSURE: 313800 0 0 0 0 0 0 0 0 0 GPRESSURE: 313800 0 0 0 0 0 0 0 0 0 PRESSAVG: 313800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313800 0 0 0 0 0 0 0 0 0 ENERGY: 313800 3713.4707 6044.8401 5187.0931 1238.9222 -46.8539 -1801.3690 0.0000 11398.7429 7144.9870 32879.8332 297.1014 25734.8462 32940.2004 297.5295 PRESSURE: 313900 0 0 0 0 0 0 0 0 0 GPRESSURE: 313900 0 0 0 0 0 0 0 0 0 PRESSAVG: 313900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313900 0 0 0 0 0 0 0 0 0 ENERGY: 313900 3675.4876 6104.3737 5094.1404 1226.9620 -46.8158 -1807.7813 0.0000 11394.7737 7115.7101 32756.8505 295.8840 25641.1403 32815.1605 296.0558 PRESSURE: 314000 0 0 0 0 0 0 0 0 0 GPRESSURE: 314000 0 0 0 0 0 0 0 0 0 PRESSAVG: 314000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314000 0 0 0 0 0 0 0 0 0 TIMING: 314000 CPU: 6011.58, 0.0190998/step Wall: 6039.31, 0.0191677/step, 1.00098 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 314000 3684.9672 6049.2494 5164.6351 1249.9716 -43.2502 -1724.6745 0.0000 11394.9351 7100.9011 32876.7348 295.2682 25775.8336 32937.5273 296.5230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 314000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 314000 WRITING COORDINATES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 314100 0 0 0 0 0 0 0 0 0 GPRESSURE: 314100 0 0 0 0 0 0 0 0 0 PRESSAVG: 314100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314100 0 0 0 0 0 0 0 0 0 ENERGY: 314100 3664.3872 6051.3439 5139.0743 1268.6541 -44.4448 -1755.1140 0.0000 11393.6408 7196.8049 32914.3463 299.2561 25717.5414 32975.1936 298.8045 PRESSURE: 314200 0 0 0 0 0 0 0 0 0 GPRESSURE: 314200 0 0 0 0 0 0 0 0 0 PRESSAVG: 314200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314200 0 0 0 0 0 0 0 0 0 ENERGY: 314200 3770.3905 5996.1914 5181.8132 1211.6105 -43.2950 -1797.6578 0.0000 11388.1233 7138.1021 32845.2780 296.8151 25707.1760 32909.3609 298.0280 PRESSURE: 314300 0 0 0 0 0 0 0 0 0 GPRESSURE: 314300 0 0 0 0 0 0 0 0 0 PRESSAVG: 314300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314300 0 0 0 0 0 0 0 0 0 ENERGY: 314300 3665.9714 6006.2783 5201.6237 1224.1578 -43.1031 -1716.0995 0.0000 11386.3441 7153.2465 32878.4191 297.4448 25725.1726 32939.6205 297.5378 PRESSURE: 314400 0 0 0 0 0 0 0 0 0 GPRESSURE: 314400 0 0 0 0 0 0 0 0 0 PRESSAVG: 314400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314400 0 0 0 0 0 0 0 0 0 ENERGY: 314400 3803.2198 6139.7213 5183.3541 1219.7024 -42.8787 -1782.3688 0.0000 11395.2159 7117.5957 33033.5615 295.9624 25915.9658 33094.0698 299.7862 PRESSURE: 314500 0 0 0 0 0 0 0 0 0 GPRESSURE: 314500 0 0 0 0 0 0 0 0 0 PRESSAVG: 314500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314500 0 0 0 0 0 0 0 0 0 ENERGY: 314500 3775.8735 6008.0210 5140.4419 1264.3834 -43.6789 -1750.8871 0.0000 11397.9049 7202.9824 32995.0412 299.5129 25792.0587 33061.7365 299.8586 PRESSURE: 314600 0 0 0 0 0 0 0 0 0 GPRESSURE: 314600 0 0 0 0 0 0 0 0 0 PRESSAVG: 314600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314600 0 0 0 0 0 0 0 0 0 ENERGY: 314600 3681.0026 6106.2300 5138.9571 1237.3311 -44.0697 -1762.2200 0.0000 11403.6683 7209.6656 32970.5650 299.7908 25760.8994 33031.4721 300.0917 PRESSURE: 314700 0 0 0 0 0 0 0 0 0 GPRESSURE: 314700 0 0 0 0 0 0 0 0 0 PRESSAVG: 314700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314700 0 0 0 0 0 0 0 0 0 ENERGY: 314700 3722.5693 6127.5244 5117.3670 1182.5949 -42.9360 -1786.6148 0.0000 11404.2768 7189.4336 32914.2151 298.9496 25724.7815 32977.0433 298.2566 PRESSURE: 314800 0 0 0 0 0 0 0 0 0 GPRESSURE: 314800 0 0 0 0 0 0 0 0 0 PRESSAVG: 314800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314800 0 0 0 0 0 0 0 0 0 ENERGY: 314800 3742.7205 6088.0037 5195.7259 1276.3095 -43.9046 -1755.3901 0.0000 11396.7495 7078.2308 32978.4452 294.3255 25900.2144 33041.0842 298.4837 PRESSURE: 314900 0 0 0 0 0 0 0 0 0 GPRESSURE: 314900 0 0 0 0 0 0 0 0 0 PRESSAVG: 314900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314900 0 0 0 0 0 0 0 0 0 ENERGY: 314900 3726.1829 6150.3478 5208.1551 1226.5691 -44.0885 -1770.8500 0.0000 11402.1096 7114.3860 33012.8121 295.8289 25898.4261 33074.9960 298.9618 PRESSURE: 315000 0 0 0 0 0 0 0 0 0 GPRESSURE: 315000 0 0 0 0 0 0 0 0 0 PRESSAVG: 315000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315000 0 0 0 0 0 0 0 0 0 TIMING: 315000 CPU: 6030.65, 0.0190679/step Wall: 6058.44, 0.0191339/step, 0.993901 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 315000 3639.0961 6071.4647 5163.2346 1245.1122 -44.0438 -1666.2274 0.0000 11390.1391 7112.0019 32910.7774 295.7298 25798.7756 32967.1519 299.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 315100 0 0 0 0 0 0 0 0 0 GPRESSURE: 315100 0 0 0 0 0 0 0 0 0 PRESSAVG: 315100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315100 0 0 0 0 0 0 0 0 0 ENERGY: 315100 3690.7045 5929.4970 5141.9660 1248.0758 -45.1100 -1735.8247 0.0000 11393.9909 7159.7643 32783.0638 297.7159 25623.2994 32850.6680 296.3360 PRESSURE: 315200 0 0 0 0 0 0 0 0 0 GPRESSURE: 315200 0 0 0 0 0 0 0 0 0 PRESSAVG: 315200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315200 0 0 0 0 0 0 0 0 0 ENERGY: 315200 3681.1545 6102.8261 5142.0755 1193.0808 -46.1980 -1765.0503 0.0000 11398.1225 7124.4636 32830.4748 296.2480 25706.0112 32887.1741 296.4472 PRESSURE: 315300 0 0 0 0 0 0 0 0 0 GPRESSURE: 315300 0 0 0 0 0 0 0 0 0 PRESSAVG: 315300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315300 0 0 0 0 0 0 0 0 0 ENERGY: 315300 3714.0889 6041.1701 5118.7894 1241.1514 -44.8494 -1733.7054 0.0000 11391.1996 7033.2549 32761.0996 292.4554 25727.8447 32825.4694 296.2679 PRESSURE: 315400 0 0 0 0 0 0 0 0 0 GPRESSURE: 315400 0 0 0 0 0 0 0 0 0 PRESSAVG: 315400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315400 0 0 0 0 0 0 0 0 0 ENERGY: 315400 3717.9889 6097.1355 5155.5018 1268.9967 -46.0558 -1843.3259 0.0000 11394.4909 6998.5114 32743.2436 291.0107 25744.7322 32798.4364 294.3746 PRESSURE: 315500 0 0 0 0 0 0 0 0 0 GPRESSURE: 315500 0 0 0 0 0 0 0 0 0 PRESSAVG: 315500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315500 0 0 0 0 0 0 0 0 0 ENERGY: 315500 3714.9701 6000.6713 5159.1112 1235.6728 -44.1755 -1769.3691 0.0000 11388.5040 7097.6939 32783.0788 295.1349 25685.3849 32844.1784 295.3808 PRESSURE: 315600 0 0 0 0 0 0 0 0 0 GPRESSURE: 315600 0 0 0 0 0 0 0 0 0 PRESSAVG: 315600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315600 0 0 0 0 0 0 0 0 0 ENERGY: 315600 3695.8948 6033.1196 5157.0145 1219.5230 -43.9376 -1756.1471 0.0000 11396.8647 7064.5041 32766.8361 293.7548 25702.3320 32829.6254 295.3309 PRESSURE: 315700 0 0 0 0 0 0 0 0 0 GPRESSURE: 315700 0 0 0 0 0 0 0 0 0 PRESSAVG: 315700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315700 0 0 0 0 0 0 0 0 0 ENERGY: 315700 3700.7529 5935.6838 5194.7787 1287.1484 -43.0144 -1796.8355 0.0000 11392.4941 7177.1227 32848.1305 298.4376 25671.0079 32911.3656 297.0479 PRESSURE: 315800 0 0 0 0 0 0 0 0 0 GPRESSURE: 315800 0 0 0 0 0 0 0 0 0 PRESSAVG: 315800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315800 0 0 0 0 0 0 0 0 0 ENERGY: 315800 3718.9024 6083.2202 5115.9922 1266.1840 -45.2664 -1784.6225 0.0000 11385.9675 7201.8222 32942.1996 299.4647 25740.3774 33007.2829 298.3665 PRESSURE: 315900 0 0 0 0 0 0 0 0 0 GPRESSURE: 315900 0 0 0 0 0 0 0 0 0 PRESSAVG: 315900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315900 0 0 0 0 0 0 0 0 0 ENERGY: 315900 3748.3797 5963.6199 5158.6084 1281.7764 -46.6890 -1800.6840 0.0000 11387.4357 7235.2757 32927.7228 300.8558 25692.4471 32986.3434 298.8052 PRESSURE: 316000 0 0 0 0 0 0 0 0 0 GPRESSURE: 316000 0 0 0 0 0 0 0 0 0 PRESSAVG: 316000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316000 0 0 0 0 0 0 0 0 0 TIMING: 316000 CPU: 6049.74, 0.0190903/step Wall: 6077.62, 0.019181/step, 0.991017 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 316000 3790.8658 5948.2814 5157.3399 1250.0125 -44.1551 -1723.5026 0.0000 11386.0880 7209.4939 32974.4238 299.7837 25764.9299 33031.7032 299.3610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 316000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 316000 WRITING COORDINATES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316100 0 0 0 0 0 0 0 0 0 GPRESSURE: 316100 0 0 0 0 0 0 0 0 0 PRESSAVG: 316100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316100 0 0 0 0 0 0 0 0 0 ENERGY: 316100 3685.5436 6031.9127 5185.6210 1275.7060 -45.2257 -1766.0711 0.0000 11395.3450 7229.7336 32992.5651 300.6253 25762.8315 33056.9866 300.5355 PRESSURE: 316200 0 0 0 0 0 0 0 0 0 GPRESSURE: 316200 0 0 0 0 0 0 0 0 0 PRESSAVG: 316200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316200 0 0 0 0 0 0 0 0 0 ENERGY: 316200 3721.9021 5967.8265 5213.2209 1230.5503 -43.9533 -1746.3843 0.0000 11392.7045 7220.7399 32956.6067 300.2513 25735.8668 33028.0992 299.4144 LDB: ============= START OF LOAD BALANCING ============== 6083.55 LDB: ============== END OF LOAD BALANCING =============== 6083.55 LDB: =============== DONE WITH MIGRATION ================ 6083.55 PRESSURE: 316300 0 0 0 0 0 0 0 0 0 GPRESSURE: 316300 0 0 0 0 0 0 0 0 0 PRESSAVG: 316300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316300 0 0 0 0 0 0 0 0 0 ENERGY: 316300 3687.4051 5984.6942 5162.0284 1212.6080 -44.9243 -1735.9868 0.0000 11387.2776 7226.6724 32879.7746 300.4980 25653.1023 32941.4357 298.7302 LDB: ============= START OF LOAD BALANCING ============== 6085.49 LDB: ============== END OF LOAD BALANCING =============== 6085.49 LDB: =============== DONE WITH MIGRATION ================ 6085.49 PRESSURE: 316400 0 0 0 0 0 0 0 0 0 GPRESSURE: 316400 0 0 0 0 0 0 0 0 0 PRESSAVG: 316400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316400 0 0 0 0 0 0 0 0 0 ENERGY: 316400 3691.3577 6001.5550 5203.2891 1258.0131 -44.4752 -1733.4352 0.0000 11392.2120 7142.3026 32910.8191 296.9898 25768.5164 32975.3025 297.9822 PRESSURE: 316500 0 0 0 0 0 0 0 0 0 GPRESSURE: 316500 0 0 0 0 0 0 0 0 0 PRESSAVG: 316500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316500 0 0 0 0 0 0 0 0 0 ENERGY: 316500 3726.2463 6092.0908 5142.6511 1230.4670 -45.4380 -1777.4930 0.0000 11404.4756 7193.8267 32966.8265 299.1322 25772.9998 33027.6793 299.6700 PRESSURE: 316600 0 0 0 0 0 0 0 0 0 GPRESSURE: 316600 0 0 0 0 0 0 0 0 0 PRESSAVG: 316600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316600 0 0 0 0 0 0 0 0 0 ENERGY: 316600 3691.3972 6068.8836 5153.2811 1222.4511 -43.6297 -1756.0972 0.0000 11400.6142 7182.4550 32919.3553 298.6594 25736.9003 32976.0320 299.1181 PRESSURE: 316700 0 0 0 0 0 0 0 0 0 GPRESSURE: 316700 0 0 0 0 0 0 0 0 0 PRESSAVG: 316700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316700 0 0 0 0 0 0 0 0 0 ENERGY: 316700 3700.5531 6113.5389 5133.0396 1240.4873 -44.0206 -1770.1783 0.0000 11396.3271 7206.6492 32976.3965 299.6654 25769.7472 33044.3146 298.8346 PRESSURE: 316800 0 0 0 0 0 0 0 0 0 GPRESSURE: 316800 0 0 0 0 0 0 0 0 0 PRESSAVG: 316800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316800 0 0 0 0 0 0 0 0 0 ENERGY: 316800 3741.8414 5952.0811 5176.7250 1258.2100 -43.7257 -1790.9265 0.0000 11391.3257 7252.8906 32938.4215 301.5882 25685.5309 32995.9891 299.0598 PRESSURE: 316900 0 0 0 0 0 0 0 0 0 GPRESSURE: 316900 0 0 0 0 0 0 0 0 0 PRESSAVG: 316900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316900 0 0 0 0 0 0 0 0 0 ENERGY: 316900 3697.7288 6083.1133 5161.8940 1225.6718 -43.7150 -1742.6536 0.0000 11394.3834 7109.9736 32886.3962 295.6455 25776.4226 32952.4220 299.4605 PRESSURE: 317000 0 0 0 0 0 0 0 0 0 GPRESSURE: 317000 0 0 0 0 0 0 0 0 0 PRESSAVG: 317000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317000 0 0 0 0 0 0 0 0 0 TIMING: 317000 CPU: 6068.89, 0.0191521/step Wall: 6096.88, 0.0192515/step, 0.989315 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 317000 3678.0758 6070.9407 5132.1288 1250.3083 -44.2031 -1707.5539 0.0000 11394.5682 7142.1561 32916.4209 296.9837 25774.2649 32976.5002 299.1600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 317000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 317000 WRITING COORDINATES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 317100 0 0 0 0 0 0 0 0 0 GPRESSURE: 317100 0 0 0 0 0 0 0 0 0 PRESSAVG: 317100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317100 0 0 0 0 0 0 0 0 0 ENERGY: 317100 3694.3946 6146.2209 5166.2983 1235.8583 -45.6083 -1836.4609 0.0000 11396.6551 7106.9499 32864.3080 295.5197 25757.3581 32926.2708 298.9550 PRESSURE: 317200 0 0 0 0 0 0 0 0 0 GPRESSURE: 317200 0 0 0 0 0 0 0 0 0 PRESSAVG: 317200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317200 0 0 0 0 0 0 0 0 0 ENERGY: 317200 3753.5249 6019.7187 5126.6437 1244.3283 -44.4845 -1814.9031 0.0000 11404.3748 7179.5172 32868.7199 298.5372 25689.2027 32931.5804 296.5617 PRESSURE: 317300 0 0 0 0 0 0 0 0 0 GPRESSURE: 317300 0 0 0 0 0 0 0 0 0 PRESSAVG: 317300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317300 0 0 0 0 0 0 0 0 0 ENERGY: 317300 3721.8695 6004.1504 5146.9084 1250.5321 -45.5031 -1812.9383 0.0000 11405.3768 7188.6880 32859.0838 298.9186 25670.3958 32920.1953 297.9553 PRESSURE: 317400 0 0 0 0 0 0 0 0 0 GPRESSURE: 317400 0 0 0 0 0 0 0 0 0 PRESSAVG: 317400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317400 0 0 0 0 0 0 0 0 0 ENERGY: 317400 3718.1884 5924.3654 5198.8906 1253.2632 -43.7481 -1782.5339 0.0000 11410.8992 7111.2635 32790.5882 295.6991 25679.3248 32853.1411 296.0954 PRESSURE: 317500 0 0 0 0 0 0 0 0 0 GPRESSURE: 317500 0 0 0 0 0 0 0 0 0 PRESSAVG: 317500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317500 0 0 0 0 0 0 0 0 0 ENERGY: 317500 3670.5132 6026.7108 5183.6480 1225.9757 -42.5047 -1734.4367 0.0000 11406.4184 7123.2412 32859.5659 296.1972 25736.3248 32919.0183 295.5215 PRESSURE: 317600 0 0 0 0 0 0 0 0 0 GPRESSURE: 317600 0 0 0 0 0 0 0 0 0 PRESSAVG: 317600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317600 0 0 0 0 0 0 0 0 0 ENERGY: 317600 3664.4627 5972.7226 5187.6234 1215.9090 -42.3279 -1821.9299 0.0000 11406.5774 7320.3761 32903.4133 304.3944 25583.0372 32972.4977 297.1779 PRESSURE: 317700 0 0 0 0 0 0 0 0 0 GPRESSURE: 317700 0 0 0 0 0 0 0 0 0 PRESSAVG: 317700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317700 0 0 0 0 0 0 0 0 0 ENERGY: 317700 3729.1371 5947.0371 5197.9449 1262.6084 -44.5548 -1780.8777 0.0000 11417.9589 7176.6130 32905.8668 298.4165 25729.2538 32966.9966 298.3821 PRESSURE: 317800 0 0 0 0 0 0 0 0 0 GPRESSURE: 317800 0 0 0 0 0 0 0 0 0 PRESSAVG: 317800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317800 0 0 0 0 0 0 0 0 0 ENERGY: 317800 3655.7597 5982.3070 5123.1427 1234.0217 -43.1036 -1681.5732 0.0000 11409.5942 7144.4783 32824.6267 297.0802 25680.1485 32882.5302 297.8748 PRESSURE: 317900 0 0 0 0 0 0 0 0 0 GPRESSURE: 317900 0 0 0 0 0 0 0 0 0 PRESSAVG: 317900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317900 0 0 0 0 0 0 0 0 0 ENERGY: 317900 3703.0858 5964.0253 5150.3250 1261.6581 -41.6306 -1745.6677 0.0000 11409.1839 7104.8020 32805.7819 295.4304 25700.9799 32864.3474 297.1730 PRESSURE: 318000 0 0 0 0 0 0 0 0 0 GPRESSURE: 318000 0 0 0 0 0 0 0 0 0 PRESSAVG: 318000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318000 0 0 0 0 0 0 0 0 0 TIMING: 318000 CPU: 6087.99, 0.0191011/step Wall: 6116.04, 0.019168/step, 0.979699 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 318000 3695.0430 6017.8467 5162.9811 1215.8591 -41.4316 -1755.5217 0.0000 11413.7284 7095.9851 32804.4900 295.0638 25708.5049 32861.2421 296.5825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 318000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 318000 WRITING COORDINATES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 318100 0 0 0 0 0 0 0 0 0 GPRESSURE: 318100 0 0 0 0 0 0 0 0 0 PRESSAVG: 318100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318100 0 0 0 0 0 0 0 0 0 ENERGY: 318100 3691.4846 6040.5022 5204.2645 1203.3329 -42.2335 -1811.9541 0.0000 11403.5233 7139.8713 32828.7911 296.8887 25688.9198 32894.3781 295.9158 PRESSURE: 318200 0 0 0 0 0 0 0 0 0 GPRESSURE: 318200 0 0 0 0 0 0 0 0 0 PRESSAVG: 318200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318200 0 0 0 0 0 0 0 0 0 ENERGY: 318200 3730.1551 5987.5917 5216.5314 1232.9637 -42.0460 -1807.9953 0.0000 11410.8230 7175.2090 32903.2325 298.3581 25728.0235 32964.2548 296.8111 PRESSURE: 318300 0 0 0 0 0 0 0 0 0 GPRESSURE: 318300 0 0 0 0 0 0 0 0 0 PRESSAVG: 318300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318300 0 0 0 0 0 0 0 0 0 ENERGY: 318300 3734.6739 5989.5529 5180.7833 1211.3468 -42.5955 -1779.5192 0.0000 11409.6345 7149.8275 32853.7042 297.3027 25703.8767 32915.2803 297.3705 PRESSURE: 318400 0 0 0 0 0 0 0 0 0 GPRESSURE: 318400 0 0 0 0 0 0 0 0 0 PRESSAVG: 318400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318400 0 0 0 0 0 0 0 0 0 ENERGY: 318400 3689.7740 6026.4655 5155.3192 1231.8691 -44.1850 -1728.8284 0.0000 11409.6159 7169.6153 32909.6455 298.1255 25740.0303 32967.3205 298.0444 PRESSURE: 318500 0 0 0 0 0 0 0 0 0 GPRESSURE: 318500 0 0 0 0 0 0 0 0 0 PRESSAVG: 318500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318500 0 0 0 0 0 0 0 0 0 ENERGY: 318500 3721.1253 5973.0144 5117.1662 1250.7353 -46.3865 -1709.6962 0.0000 11414.2622 7158.8131 32879.0340 297.6763 25720.2208 32938.1021 297.8603 PRESSURE: 318600 0 0 0 0 0 0 0 0 0 GPRESSURE: 318600 0 0 0 0 0 0 0 0 0 PRESSAVG: 318600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318600 0 0 0 0 0 0 0 0 0 ENERGY: 318600 3783.8479 5996.6408 5133.9026 1212.4460 -45.7001 -1778.2453 0.0000 11410.3608 7082.3740 32795.6268 294.4978 25713.2528 32856.5025 296.3825 PRESSURE: 318700 0 0 0 0 0 0 0 0 0 GPRESSURE: 318700 0 0 0 0 0 0 0 0 0 PRESSAVG: 318700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318700 0 0 0 0 0 0 0 0 0 ENERGY: 318700 3764.5640 6020.7247 5139.4544 1230.9796 -46.9464 -1791.3397 0.0000 11401.3944 7129.0845 32847.9155 296.4401 25718.8310 32914.2507 296.9227 PRESSURE: 318800 0 0 0 0 0 0 0 0 0 GPRESSURE: 318800 0 0 0 0 0 0 0 0 0 PRESSAVG: 318800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318800 0 0 0 0 0 0 0 0 0 ENERGY: 318800 3700.2120 5988.3564 5165.6042 1247.8675 -46.1295 -1771.4207 0.0000 11394.9412 7190.9664 32870.3975 299.0133 25679.4311 32930.1747 297.7240 PRESSURE: 318900 0 0 0 0 0 0 0 0 0 GPRESSURE: 318900 0 0 0 0 0 0 0 0 0 PRESSAVG: 318900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318900 0 0 0 0 0 0 0 0 0 ENERGY: 318900 3683.3590 6036.5563 5153.6614 1245.0350 -44.8642 -1797.1327 0.0000 11390.1561 7150.3344 32817.1053 297.3237 25666.7709 32878.3573 298.4864 PRESSURE: 319000 0 0 0 0 0 0 0 0 0 GPRESSURE: 319000 0 0 0 0 0 0 0 0 0 PRESSAVG: 319000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319000 0 0 0 0 0 0 0 0 0 TIMING: 319000 CPU: 6107.05, 0.0190568/step Wall: 6135.17, 0.0191224/step, 0.972057 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 319000 3774.2777 6016.4828 5146.5709 1227.4527 -45.9416 -1840.4896 0.0000 11389.0598 7172.2096 32839.6223 298.2334 25667.4127 32903.7588 295.8440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 319000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 319000 WRITING COORDINATES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 319100 0 0 0 0 0 0 0 0 0 GPRESSURE: 319100 0 0 0 0 0 0 0 0 0 PRESSAVG: 319100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319100 0 0 0 0 0 0 0 0 0 ENERGY: 319100 3674.8170 6135.1778 5181.2247 1229.1067 -47.4182 -1790.2699 0.0000 11393.5266 7075.8929 32852.0576 294.2283 25776.1647 32909.8886 297.1343 PRESSURE: 319200 0 0 0 0 0 0 0 0 0 GPRESSURE: 319200 0 0 0 0 0 0 0 0 0 PRESSAVG: 319200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319200 0 0 0 0 0 0 0 0 0 ENERGY: 319200 3696.5693 6058.9094 5144.1630 1247.7243 -47.1766 -1754.4797 0.0000 11398.1128 7162.7731 32906.5955 297.8410 25743.8224 32969.5271 298.3363 PRESSURE: 319300 0 0 0 0 0 0 0 0 0 GPRESSURE: 319300 0 0 0 0 0 0 0 0 0 PRESSAVG: 319300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319300 0 0 0 0 0 0 0 0 0 ENERGY: 319300 3683.4621 6066.9501 5159.5533 1188.8024 -45.4091 -1798.3608 0.0000 11402.9230 7187.5663 32845.4874 298.8719 25657.9211 32909.8821 297.9998 PRESSURE: 319400 0 0 0 0 0 0 0 0 0 GPRESSURE: 319400 0 0 0 0 0 0 0 0 0 PRESSAVG: 319400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319400 0 0 0 0 0 0 0 0 0 ENERGY: 319400 3750.1903 6040.3367 5156.8950 1226.2079 -45.3402 -1810.6701 0.0000 11399.8210 7098.0845 32815.5250 295.1511 25717.4405 32871.6864 296.9456 PRESSURE: 319500 0 0 0 0 0 0 0 0 0 GPRESSURE: 319500 0 0 0 0 0 0 0 0 0 PRESSAVG: 319500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319500 0 0 0 0 0 0 0 0 0 ENERGY: 319500 3671.2973 6062.9930 5174.8598 1254.8956 -45.9171 -1791.4903 0.0000 11393.3417 7209.1057 32929.0856 299.7676 25719.9799 32984.8060 297.7382 PRESSURE: 319600 0 0 0 0 0 0 0 0 0 GPRESSURE: 319600 0 0 0 0 0 0 0 0 0 PRESSAVG: 319600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319600 0 0 0 0 0 0 0 0 0 ENERGY: 319600 3544.8595 6095.7118 5207.6565 1187.2620 -46.2637 -1748.2344 0.0000 11384.1676 7201.6850 32826.8443 299.4590 25625.1593 32889.1362 298.4286 PRESSURE: 319700 0 0 0 0 0 0 0 0 0 GPRESSURE: 319700 0 0 0 0 0 0 0 0 0 PRESSAVG: 319700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319700 0 0 0 0 0 0 0 0 0 ENERGY: 319700 3622.7361 6036.0236 5204.4438 1223.4217 -46.6036 -1720.0397 0.0000 11385.9612 7195.3056 32901.2485 299.1937 25705.9429 32961.2014 297.5372 PRESSURE: 319800 0 0 0 0 0 0 0 0 0 GPRESSURE: 319800 0 0 0 0 0 0 0 0 0 PRESSAVG: 319800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319800 0 0 0 0 0 0 0 0 0 ENERGY: 319800 3713.0193 6163.8857 5197.1442 1207.1345 -47.1186 -1827.6601 0.0000 11396.5097 7094.0245 32896.9392 294.9823 25802.9146 32955.2823 297.4507 PRESSURE: 319900 0 0 0 0 0 0 0 0 0 GPRESSURE: 319900 0 0 0 0 0 0 0 0 0 PRESSAVG: 319900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319900 0 0 0 0 0 0 0 0 0 ENERGY: 319900 3703.0158 6000.1296 5142.5441 1223.5105 -48.0585 -1778.1108 0.0000 11393.8556 7221.0167 32857.9031 300.2628 25636.8864 32917.8852 297.7773 PRESSURE: 320000 0 0 0 0 0 0 0 0 0 GPRESSURE: 320000 0 0 0 0 0 0 0 0 0 PRESSAVG: 320000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320000 0 0 0 0 0 0 0 0 0 TIMING: 320000 CPU: 6126.15, 0.019101/step Wall: 6154.36, 0.0191974/step, 0.970533 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320000 3779.6803 6042.4528 5169.9410 1255.5859 -48.8255 -1833.2256 0.0000 11404.3428 7170.0791 32940.0308 298.1448 25769.9517 33005.8936 297.8633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 320100 0 0 0 0 0 0 0 0 0 GPRESSURE: 320100 0 0 0 0 0 0 0 0 0 PRESSAVG: 320100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320100 0 0 0 0 0 0 0 0 0 ENERGY: 320100 3732.6605 6074.7006 5163.6601 1227.7863 -46.6689 -1792.5211 0.0000 11406.7288 7245.9569 33012.3032 301.2999 25766.3463 33074.8292 299.9256 PRESSURE: 320200 0 0 0 0 0 0 0 0 0 GPRESSURE: 320200 0 0 0 0 0 0 0 0 0 PRESSAVG: 320200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320200 0 0 0 0 0 0 0 0 0 ENERGY: 320200 3728.2837 6064.1495 5146.6099 1228.7813 -44.5839 -1772.9377 0.0000 11405.9478 7238.6615 32994.9120 300.9965 25756.2505 33052.5306 300.7360 LDB: ============= START OF LOAD BALANCING ============== 6160.27 LDB: ============== END OF LOAD BALANCING =============== 6160.27 LDB: =============== DONE WITH MIGRATION ================ 6160.27 PRESSURE: 320300 0 0 0 0 0 0 0 0 0 GPRESSURE: 320300 0 0 0 0 0 0 0 0 0 PRESSAVG: 320300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320300 0 0 0 0 0 0 0 0 0 ENERGY: 320300 3705.2972 6059.2246 5193.8193 1209.3363 -43.0793 -1743.4309 0.0000 11391.6915 7234.9555 33007.8142 300.8424 25772.8587 33070.0765 301.1215 LDB: ============= START OF LOAD BALANCING ============== 6162.2 LDB: ============== END OF LOAD BALANCING =============== 6162.2 LDB: =============== DONE WITH MIGRATION ================ 6162.2 PRESSURE: 320400 0 0 0 0 0 0 0 0 0 GPRESSURE: 320400 0 0 0 0 0 0 0 0 0 PRESSAVG: 320400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320400 0 0 0 0 0 0 0 0 0 ENERGY: 320400 3712.2107 6046.8486 5198.4001 1207.3206 -41.7451 -1790.1393 0.0000 11397.4846 7216.6872 32947.0674 300.0828 25730.3802 33007.0620 300.5799 PRESSURE: 320500 0 0 0 0 0 0 0 0 0 GPRESSURE: 320500 0 0 0 0 0 0 0 0 0 PRESSAVG: 320500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320500 0 0 0 0 0 0 0 0 0 ENERGY: 320500 3777.5447 5931.3948 5176.8511 1270.3665 -41.5989 -1781.3560 0.0000 11403.6594 7112.0658 32848.9275 295.7325 25736.8617 32908.2756 297.6540 PRESSURE: 320600 0 0 0 0 0 0 0 0 0 GPRESSURE: 320600 0 0 0 0 0 0 0 0 0 PRESSAVG: 320600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320600 0 0 0 0 0 0 0 0 0 ENERGY: 320600 3709.4380 5994.0264 5233.7153 1210.3105 -43.3252 -1850.5826 0.0000 11399.8775 7173.3490 32826.8088 298.2807 25653.4598 32892.7366 296.0552 PRESSURE: 320700 0 0 0 0 0 0 0 0 0 GPRESSURE: 320700 0 0 0 0 0 0 0 0 0 PRESSAVG: 320700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320700 0 0 0 0 0 0 0 0 0 ENERGY: 320700 3786.7249 5981.7575 5149.8423 1220.3702 -45.1775 -1731.8315 0.0000 11402.2149 7142.1492 32906.0501 296.9834 25763.9009 32961.5511 297.8701 PRESSURE: 320800 0 0 0 0 0 0 0 0 0 GPRESSURE: 320800 0 0 0 0 0 0 0 0 0 PRESSAVG: 320800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320800 0 0 0 0 0 0 0 0 0 ENERGY: 320800 3740.5903 6075.5389 5168.8048 1212.2088 -44.8207 -1830.8162 0.0000 11404.3799 7194.0195 32919.9052 299.1402 25725.8857 32983.5179 299.2450 PRESSURE: 320900 0 0 0 0 0 0 0 0 0 GPRESSURE: 320900 0 0 0 0 0 0 0 0 0 PRESSAVG: 320900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320900 0 0 0 0 0 0 0 0 0 ENERGY: 320900 3730.5758 6044.7277 5178.5102 1210.1566 -45.3373 -1772.8798 0.0000 11409.1939 7083.7301 32838.6773 294.5542 25754.9472 32894.6196 297.5631 PRESSURE: 321000 0 0 0 0 0 0 0 0 0 GPRESSURE: 321000 0 0 0 0 0 0 0 0 0 PRESSAVG: 321000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321000 0 0 0 0 0 0 0 0 0 TIMING: 321000 CPU: 6145.23, 0.0190798/step Wall: 6173.54, 0.0191788/step, 0.96427 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 321000 3747.0896 5959.1812 5203.1509 1252.6323 -45.8176 -1751.4217 0.0000 11414.7410 7092.4923 32872.0480 294.9186 25779.5557 32932.9920 297.2602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 321000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 321000 WRITING COORDINATES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 321100 0 0 0 0 0 0 0 0 0 GPRESSURE: 321100 0 0 0 0 0 0 0 0 0 PRESSAVG: 321100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321100 0 0 0 0 0 0 0 0 0 ENERGY: 321100 3723.0879 6089.5773 5160.5900 1180.5387 -45.6968 -1845.5258 0.0000 11411.9440 7272.1401 32946.6555 302.3886 25674.5154 33006.9520 299.5649 PRESSURE: 321200 0 0 0 0 0 0 0 0 0 GPRESSURE: 321200 0 0 0 0 0 0 0 0 0 PRESSAVG: 321200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321200 0 0 0 0 0 0 0 0 0 ENERGY: 321200 3678.9669 6097.3655 5145.6253 1228.9649 -45.4543 -1725.2237 0.0000 11397.7288 7240.7454 33018.7187 301.0832 25777.9733 33078.5436 300.1452 PRESSURE: 321300 0 0 0 0 0 0 0 0 0 GPRESSURE: 321300 0 0 0 0 0 0 0 0 0 PRESSAVG: 321300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321300 0 0 0 0 0 0 0 0 0 ENERGY: 321300 3656.6975 5992.7817 5180.6700 1207.1758 -44.4989 -1794.6025 0.0000 11393.5042 7301.1774 32892.9053 303.5961 25591.7279 32965.0015 299.9663 PRESSURE: 321400 0 0 0 0 0 0 0 0 0 GPRESSURE: 321400 0 0 0 0 0 0 0 0 0 PRESSAVG: 321400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321400 0 0 0 0 0 0 0 0 0 ENERGY: 321400 3692.8989 5990.7088 5179.0704 1220.3534 -44.4634 -1770.1830 0.0000 11392.9092 7148.9179 32810.2122 297.2648 25661.2943 32873.2643 297.7253 PRESSURE: 321500 0 0 0 0 0 0 0 0 0 GPRESSURE: 321500 0 0 0 0 0 0 0 0 0 PRESSAVG: 321500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321500 0 0 0 0 0 0 0 0 0 ENERGY: 321500 3725.7609 6014.5782 5160.2168 1228.2528 -43.3030 -1771.7579 0.0000 11402.4904 7125.5108 32841.7490 296.2915 25716.2382 32905.6039 296.2396 PRESSURE: 321600 0 0 0 0 0 0 0 0 0 GPRESSURE: 321600 0 0 0 0 0 0 0 0 0 PRESSAVG: 321600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321600 0 0 0 0 0 0 0 0 0 ENERGY: 321600 3691.2017 6071.8518 5201.2720 1173.4244 -43.1639 -1733.2272 0.0000 11398.2470 7099.8406 32859.4464 295.2241 25759.6058 32922.7162 297.4662 PRESSURE: 321700 0 0 0 0 0 0 0 0 0 GPRESSURE: 321700 0 0 0 0 0 0 0 0 0 PRESSAVG: 321700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321700 0 0 0 0 0 0 0 0 0 ENERGY: 321700 3644.8650 6022.1088 5209.7820 1233.4604 -44.2686 -1762.0777 0.0000 11398.5058 7099.9112 32802.2869 295.2271 25702.3757 32864.0686 296.8324 PRESSURE: 321800 0 0 0 0 0 0 0 0 0 GPRESSURE: 321800 0 0 0 0 0 0 0 0 0 PRESSAVG: 321800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321800 0 0 0 0 0 0 0 0 0 ENERGY: 321800 3682.2188 6062.3290 5173.9523 1236.6451 -42.7385 -1829.4112 0.0000 11393.1735 7140.2110 32816.3800 296.9028 25676.1691 32876.3844 296.1983 PRESSURE: 321900 0 0 0 0 0 0 0 0 0 GPRESSURE: 321900 0 0 0 0 0 0 0 0 0 PRESSAVG: 321900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321900 0 0 0 0 0 0 0 0 0 ENERGY: 321900 3771.2482 6055.3809 5186.6803 1183.5093 -43.3332 -1857.8160 0.0000 11396.0657 7127.3924 32819.1276 296.3698 25691.7352 32876.8437 296.8968 PRESSURE: 322000 0 0 0 0 0 0 0 0 0 GPRESSURE: 322000 0 0 0 0 0 0 0 0 0 PRESSAVG: 322000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322000 0 0 0 0 0 0 0 0 0 TIMING: 322000 CPU: 6164.33, 0.0190992/step Wall: 6192.71, 0.0191662/step, 0.95831 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 322000 3704.6483 6037.8581 5193.0878 1215.7385 -42.5936 -1724.5038 0.0000 11397.5246 7157.1970 32938.9567 297.6091 25781.7598 32993.9976 297.7039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 322000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 322000 WRITING COORDINATES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 322100 0 0 0 0 0 0 0 0 0 GPRESSURE: 322100 0 0 0 0 0 0 0 0 0 PRESSAVG: 322100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322100 0 0 0 0 0 0 0 0 0 ENERGY: 322100 3736.9006 6041.5643 5187.4121 1258.7201 -42.2543 -1765.3098 0.0000 11396.6034 7096.0567 32909.6931 295.0668 25813.6364 32964.2749 298.5719 PRESSURE: 322200 0 0 0 0 0 0 0 0 0 GPRESSURE: 322200 0 0 0 0 0 0 0 0 0 PRESSAVG: 322200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322200 0 0 0 0 0 0 0 0 0 ENERGY: 322200 3785.8247 6022.8345 5182.6543 1207.0328 -43.0715 -1792.1945 0.0000 11393.1301 7131.3544 32887.5650 296.5345 25756.2106 32948.8638 298.5721 PRESSURE: 322300 0 0 0 0 0 0 0 0 0 GPRESSURE: 322300 0 0 0 0 0 0 0 0 0 PRESSAVG: 322300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322300 0 0 0 0 0 0 0 0 0 ENERGY: 322300 3672.4137 6173.4265 5228.1701 1228.4063 -44.0311 -1894.6441 0.0000 11390.2143 7139.3175 32893.2731 296.8656 25753.9556 32954.2228 298.2928 PRESSURE: 322400 0 0 0 0 0 0 0 0 0 GPRESSURE: 322400 0 0 0 0 0 0 0 0 0 PRESSAVG: 322400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322400 0 0 0 0 0 0 0 0 0 ENERGY: 322400 3806.7170 5950.9769 5217.0715 1259.9817 -44.1731 -1830.7732 0.0000 11391.0386 7124.6359 32875.4753 296.2552 25750.8394 32935.9301 298.0258 PRESSURE: 322500 0 0 0 0 0 0 0 0 0 GPRESSURE: 322500 0 0 0 0 0 0 0 0 0 PRESSAVG: 322500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322500 0 0 0 0 0 0 0 0 0 ENERGY: 322500 3677.2012 6048.8633 5170.0606 1249.5062 -44.5511 -1831.9774 0.0000 11399.1092 7125.9084 32794.1205 296.3081 25668.2120 32858.7800 296.1509 PRESSURE: 322600 0 0 0 0 0 0 0 0 0 GPRESSURE: 322600 0 0 0 0 0 0 0 0 0 PRESSAVG: 322600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322600 0 0 0 0 0 0 0 0 0 ENERGY: 322600 3662.7289 6055.8712 5179.0223 1185.0683 -44.4604 -1785.3449 0.0000 11402.4385 7155.8275 32811.1513 297.5522 25655.3238 32878.2917 297.2881 PRESSURE: 322700 0 0 0 0 0 0 0 0 0 GPRESSURE: 322700 0 0 0 0 0 0 0 0 0 PRESSAVG: 322700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322700 0 0 0 0 0 0 0 0 0 ENERGY: 322700 3676.2381 6021.7738 5140.0397 1259.8709 -46.4908 -1752.7918 0.0000 11405.6633 7173.7760 32878.0791 298.2985 25704.3032 32940.6956 297.6604 PRESSURE: 322800 0 0 0 0 0 0 0 0 0 GPRESSURE: 322800 0 0 0 0 0 0 0 0 0 PRESSAVG: 322800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322800 0 0 0 0 0 0 0 0 0 ENERGY: 322800 3712.5494 6043.6005 5193.3020 1239.6757 -45.2486 -1854.4530 0.0000 11402.6347 7167.5211 32859.5818 298.0384 25692.0607 32926.2916 298.4659 PRESSURE: 322900 0 0 0 0 0 0 0 0 0 GPRESSURE: 322900 0 0 0 0 0 0 0 0 0 PRESSAVG: 322900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322900 0 0 0 0 0 0 0 0 0 ENERGY: 322900 3729.7842 6054.2194 5156.3548 1214.1188 -45.9167 -1803.1681 0.0000 11410.9170 7253.1412 32969.4505 301.5986 25716.3093 33034.8829 298.8110 PRESSURE: 323000 0 0 0 0 0 0 0 0 0 GPRESSURE: 323000 0 0 0 0 0 0 0 0 0 PRESSAVG: 323000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323000 0 0 0 0 0 0 0 0 0 TIMING: 323000 CPU: 6183.41, 0.0190748/step Wall: 6211.85, 0.0191365/step, 0.951511 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 323000 3708.8919 6108.4384 5191.3719 1183.3309 -44.4850 -1755.1999 0.0000 11400.8837 7186.6436 32979.8756 298.8335 25793.2319 33039.5355 299.6554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 323000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 323000 WRITING COORDINATES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 323100 0 0 0 0 0 0 0 0 0 GPRESSURE: 323100 0 0 0 0 0 0 0 0 0 PRESSAVG: 323100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323100 0 0 0 0 0 0 0 0 0 ENERGY: 323100 3804.6187 6075.3076 5171.8972 1207.4276 -45.4909 -1825.3029 0.0000 11396.9037 7198.4387 32983.7997 299.3240 25785.3610 33053.0574 300.2614 PRESSURE: 323200 0 0 0 0 0 0 0 0 0 GPRESSURE: 323200 0 0 0 0 0 0 0 0 0 PRESSAVG: 323200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323200 0 0 0 0 0 0 0 0 0 ENERGY: 323200 3773.8391 6060.7118 5187.4035 1185.4819 -44.9842 -1783.5071 0.0000 11390.8550 7147.2802 32917.0803 297.1967 25769.8001 32979.1682 299.6819 PRESSURE: 323300 0 0 0 0 0 0 0 0 0 GPRESSURE: 323300 0 0 0 0 0 0 0 0 0 PRESSAVG: 323300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323300 0 0 0 0 0 0 0 0 0 ENERGY: 323300 3722.5408 6126.7057 5164.3982 1202.3999 -45.1444 -1753.7171 0.0000 11385.2858 7187.2353 32989.7041 298.8581 25802.4688 33050.4804 299.2877 PRESSURE: 323400 0 0 0 0 0 0 0 0 0 GPRESSURE: 323400 0 0 0 0 0 0 0 0 0 PRESSAVG: 323400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323400 0 0 0 0 0 0 0 0 0 ENERGY: 323400 3748.1936 6072.6323 5193.3778 1249.0205 -44.4360 -1801.1088 0.0000 11387.9349 7175.2989 32980.9132 298.3618 25805.6143 33041.9023 300.0806 PRESSURE: 323500 0 0 0 0 0 0 0 0 0 GPRESSURE: 323500 0 0 0 0 0 0 0 0 0 PRESSAVG: 323500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323500 0 0 0 0 0 0 0 0 0 ENERGY: 323500 3729.2499 6079.3038 5156.8657 1249.9764 -43.3257 -1744.2415 0.0000 11391.5892 7196.6805 33016.0984 299.2509 25819.4179 33069.3650 300.9173 PRESSURE: 323600 0 0 0 0 0 0 0 0 0 GPRESSURE: 323600 0 0 0 0 0 0 0 0 0 PRESSAVG: 323600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323600 0 0 0 0 0 0 0 0 0 ENERGY: 323600 3759.0696 6040.0724 5178.8657 1222.8232 -42.1699 -1758.4577 0.0000 11392.6740 7225.8642 33018.7415 300.4644 25792.8774 33078.1652 301.3878 PRESSURE: 323700 0 0 0 0 0 0 0 0 0 GPRESSURE: 323700 0 0 0 0 0 0 0 0 0 PRESSAVG: 323700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323700 0 0 0 0 0 0 0 0 0 ENERGY: 323700 3779.9847 6121.8570 5148.3604 1225.1003 -42.5270 -1793.2563 0.0000 11390.4826 7103.1217 32933.1235 295.3606 25830.0018 32996.7737 300.3418 PRESSURE: 323800 0 0 0 0 0 0 0 0 0 GPRESSURE: 323800 0 0 0 0 0 0 0 0 0 PRESSAVG: 323800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323800 0 0 0 0 0 0 0 0 0 ENERGY: 323800 3785.4302 6116.7468 5142.5406 1230.0978 -42.5832 -1853.6888 0.0000 11387.0168 7150.1564 32915.7166 297.3163 25765.5601 32972.9163 299.1711 PRESSURE: 323900 0 0 0 0 0 0 0 0 0 GPRESSURE: 323900 0 0 0 0 0 0 0 0 0 PRESSAVG: 323900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323900 0 0 0 0 0 0 0 0 0 ENERGY: 323900 3770.4208 5938.2955 5175.8718 1236.9969 -43.7268 -1751.0429 0.0000 11382.8015 7206.9769 32916.5938 299.6790 25709.6168 32983.5025 298.8089 PRESSURE: 324000 0 0 0 0 0 0 0 0 0 GPRESSURE: 324000 0 0 0 0 0 0 0 0 0 PRESSAVG: 324000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324000 0 0 0 0 0 0 0 0 0 TIMING: 324000 CPU: 6202.49, 0.0190803/step Wall: 6231.07, 0.0192248/step, 0.950558 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 324000 3726.5106 6081.5235 5166.5276 1201.7072 -43.3187 -1811.6927 0.0000 11389.4121 7222.0001 32932.6697 300.3037 25710.6696 33001.1474 298.9314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 324000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 324000 WRITING COORDINATES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 324100 0 0 0 0 0 0 0 0 0 GPRESSURE: 324100 0 0 0 0 0 0 0 0 0 PRESSAVG: 324100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324100 0 0 0 0 0 0 0 0 0 ENERGY: 324100 3825.5683 6047.1442 5172.2329 1238.2903 -42.4424 -1833.4091 0.0000 11396.9312 7214.6499 33018.9654 299.9981 25804.3155 33084.9747 299.6821 PRESSURE: 324200 0 0 0 0 0 0 0 0 0 GPRESSURE: 324200 0 0 0 0 0 0 0 0 0 PRESSAVG: 324200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324200 0 0 0 0 0 0 0 0 0 ENERGY: 324200 3785.7490 6067.6094 5146.9657 1205.6615 -41.6466 -1780.3467 0.0000 11393.0647 7223.4203 33000.4774 300.3628 25777.0570 33065.6359 300.0794 LDB: ============= START OF LOAD BALANCING ============== 6236.96 LDB: ============== END OF LOAD BALANCING =============== 6236.97 LDB: =============== DONE WITH MIGRATION ================ 6236.97 PRESSURE: 324300 0 0 0 0 0 0 0 0 0 GPRESSURE: 324300 0 0 0 0 0 0 0 0 0 PRESSAVG: 324300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324300 0 0 0 0 0 0 0 0 0 ENERGY: 324300 3713.6837 6060.1812 5134.9350 1221.5463 -42.8633 -1741.1683 0.0000 11387.2305 7280.1767 33013.7219 302.7228 25733.5452 33076.8947 301.1459 LDB: ============= START OF LOAD BALANCING ============== 6238.9 LDB: ============== END OF LOAD BALANCING =============== 6238.9 LDB: =============== DONE WITH MIGRATION ================ 6238.9 PRESSURE: 324400 0 0 0 0 0 0 0 0 0 GPRESSURE: 324400 0 0 0 0 0 0 0 0 0 PRESSAVG: 324400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324400 0 0 0 0 0 0 0 0 0 ENERGY: 324400 3794.0232 6119.4863 5156.9220 1223.4332 -45.2533 -1811.2437 0.0000 11395.5279 7308.1907 33141.0864 303.8877 25832.8957 33203.0496 302.8568 PRESSURE: 324500 0 0 0 0 0 0 0 0 0 GPRESSURE: 324500 0 0 0 0 0 0 0 0 0 PRESSAVG: 324500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324500 0 0 0 0 0 0 0 0 0 ENERGY: 324500 3798.0841 6122.7707 5101.4063 1216.1429 -45.7312 -1776.3890 0.0000 11397.2924 7267.6264 33081.2026 302.2010 25813.5762 33146.1813 301.9987 PRESSURE: 324600 0 0 0 0 0 0 0 0 0 GPRESSURE: 324600 0 0 0 0 0 0 0 0 0 PRESSAVG: 324600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324600 0 0 0 0 0 0 0 0 0 ENERGY: 324600 3860.6998 6046.4305 5137.1754 1249.1538 -45.0599 -1774.3003 0.0000 11397.0918 7218.8317 33090.0228 300.1720 25871.1911 33145.9819 301.1168 PRESSURE: 324700 0 0 0 0 0 0 0 0 0 GPRESSURE: 324700 0 0 0 0 0 0 0 0 0 PRESSAVG: 324700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324700 0 0 0 0 0 0 0 0 0 ENERGY: 324700 3697.6876 6207.7940 5106.2898 1196.8951 -45.4701 -1838.2987 0.0000 11392.7877 7220.1181 32937.8035 300.2255 25717.6854 33007.4204 301.8032 PRESSURE: 324800 0 0 0 0 0 0 0 0 0 GPRESSURE: 324800 0 0 0 0 0 0 0 0 0 PRESSAVG: 324800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324800 0 0 0 0 0 0 0 0 0 ENERGY: 324800 3808.4945 6071.2915 5179.1598 1196.8160 -45.2133 -1845.7149 0.0000 11387.1343 7122.0057 32873.9737 296.1458 25751.9679 32940.8227 298.6164 PRESSURE: 324900 0 0 0 0 0 0 0 0 0 GPRESSURE: 324900 0 0 0 0 0 0 0 0 0 PRESSAVG: 324900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324900 0 0 0 0 0 0 0 0 0 ENERGY: 324900 3836.0453 6072.9807 5148.9556 1194.6220 -46.0809 -1807.8495 0.0000 11391.9475 7122.8633 32913.4841 296.1814 25790.6208 32973.5004 297.7383 PRESSURE: 325000 0 0 0 0 0 0 0 0 0 GPRESSURE: 325000 0 0 0 0 0 0 0 0 0 PRESSAVG: 325000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325000 0 0 0 0 0 0 0 0 0 TIMING: 325000 CPU: 6221.63, 0.0191414/step Wall: 6250.29, 0.0192184/step, 0.944906 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 325000 3793.6099 6048.5499 5148.6123 1222.7003 -46.2710 -1753.0963 0.0000 11399.8698 7119.7280 32933.7029 296.0511 25813.9749 32994.3683 299.0644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 325100 0 0 0 0 0 0 0 0 0 GPRESSURE: 325100 0 0 0 0 0 0 0 0 0 PRESSAVG: 325100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325100 0 0 0 0 0 0 0 0 0 ENERGY: 325100 3765.1681 5992.9507 5227.3743 1254.5554 -46.0556 -1820.1177 0.0000 11400.7588 7221.3519 32995.9859 300.2768 25774.6341 33055.2101 299.8953 PRESSURE: 325200 0 0 0 0 0 0 0 0 0 GPRESSURE: 325200 0 0 0 0 0 0 0 0 0 PRESSAVG: 325200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325200 0 0 0 0 0 0 0 0 0 ENERGY: 325200 3792.9969 6141.1834 5173.0583 1199.1715 -46.2827 -1853.0715 0.0000 11396.7631 7303.5931 33107.4121 303.6965 25803.8190 33167.6193 301.5702 PRESSURE: 325300 0 0 0 0 0 0 0 0 0 GPRESSURE: 325300 0 0 0 0 0 0 0 0 0 PRESSAVG: 325300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325300 0 0 0 0 0 0 0 0 0 ENERGY: 325300 3728.7152 6079.1878 5213.1517 1242.5636 -45.8595 -1829.0764 0.0000 11387.1041 7250.0177 33025.8042 301.4688 25775.7865 33089.9939 302.5612 PRESSURE: 325400 0 0 0 0 0 0 0 0 0 GPRESSURE: 325400 0 0 0 0 0 0 0 0 0 PRESSAVG: 325400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325400 0 0 0 0 0 0 0 0 0 ENERGY: 325400 3692.0669 6098.4139 5207.0200 1239.6883 -44.4159 -1761.8676 0.0000 11390.1319 7207.4045 33028.4420 299.6968 25821.0375 33093.2675 301.4879 PRESSURE: 325500 0 0 0 0 0 0 0 0 0 GPRESSURE: 325500 0 0 0 0 0 0 0 0 0 PRESSAVG: 325500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325500 0 0 0 0 0 0 0 0 0 ENERGY: 325500 3758.4422 6065.1256 5172.9942 1242.9059 -46.1816 -1768.4467 0.0000 11392.6913 7253.4738 33071.0048 301.6125 25817.5310 33130.3070 301.7192 PRESSURE: 325600 0 0 0 0 0 0 0 0 0 GPRESSURE: 325600 0 0 0 0 0 0 0 0 0 PRESSAVG: 325600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325600 0 0 0 0 0 0 0 0 0 ENERGY: 325600 3833.5378 6120.1579 5159.3589 1214.8205 -45.8638 -1845.9989 0.0000 11392.3963 7191.2801 33019.6888 299.0263 25828.4087 33077.4290 300.6897 PRESSURE: 325700 0 0 0 0 0 0 0 0 0 GPRESSURE: 325700 0 0 0 0 0 0 0 0 0 PRESSAVG: 325700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325700 0 0 0 0 0 0 0 0 0 ENERGY: 325700 3773.9422 6152.1658 5180.8544 1203.6055 -45.7330 -1840.5956 0.0000 11393.2119 7172.4086 32989.8599 298.2416 25817.4513 33047.8994 298.7169 PRESSURE: 325800 0 0 0 0 0 0 0 0 0 GPRESSURE: 325800 0 0 0 0 0 0 0 0 0 PRESSAVG: 325800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325800 0 0 0 0 0 0 0 0 0 ENERGY: 325800 3809.9739 6142.1342 5155.2662 1199.3318 -45.3077 -1829.8952 0.0000 11393.9872 7175.6344 33001.1249 298.3758 25825.4906 33063.0566 300.5981 PRESSURE: 325900 0 0 0 0 0 0 0 0 0 GPRESSURE: 325900 0 0 0 0 0 0 0 0 0 PRESSAVG: 325900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325900 0 0 0 0 0 0 0 0 0 ENERGY: 325900 3755.2203 6073.1691 5164.0216 1203.9318 -46.6030 -1843.6117 0.0000 11402.0223 7264.8919 32973.0423 302.0873 25708.1504 33040.2524 300.6574 PRESSURE: 326000 0 0 0 0 0 0 0 0 0 GPRESSURE: 326000 0 0 0 0 0 0 0 0 0 PRESSAVG: 326000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326000 0 0 0 0 0 0 0 0 0 TIMING: 326000 CPU: 6240.71, 0.0190809/step Wall: 6269.44, 0.0191547/step, 0.936452 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 326000 3707.5437 5965.5015 5186.2861 1252.2058 -45.4908 -1777.5568 0.0000 11410.8527 7300.3831 32999.7254 303.5630 25699.3423 33063.8137 300.1691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 326000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 326000 WRITING COORDINATES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 326100 0 0 0 0 0 0 0 0 0 GPRESSURE: 326100 0 0 0 0 0 0 0 0 0 PRESSAVG: 326100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326100 0 0 0 0 0 0 0 0 0 ENERGY: 326100 3801.0772 5922.9031 5193.3451 1253.7921 -44.3830 -1740.6556 0.0000 11408.2795 7181.5623 32975.9207 298.6223 25794.3584 33038.9301 300.7183 PRESSURE: 326200 0 0 0 0 0 0 0 0 0 GPRESSURE: 326200 0 0 0 0 0 0 0 0 0 PRESSAVG: 326200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326200 0 0 0 0 0 0 0 0 0 ENERGY: 326200 3781.2836 6060.4125 5136.7560 1210.0169 -46.5545 -1779.1035 0.0000 11399.1352 7196.9902 32958.9364 299.2638 25761.9463 33027.8888 299.1615 PRESSURE: 326300 0 0 0 0 0 0 0 0 0 GPRESSURE: 326300 0 0 0 0 0 0 0 0 0 PRESSAVG: 326300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326300 0 0 0 0 0 0 0 0 0 ENERGY: 326300 3750.1786 6090.0571 5148.3450 1203.2969 -46.5328 -1712.0743 0.0000 11397.6805 7125.1298 32956.0809 296.2757 25830.9510 33018.8673 298.1917 PRESSURE: 326400 0 0 0 0 0 0 0 0 0 GPRESSURE: 326400 0 0 0 0 0 0 0 0 0 PRESSAVG: 326400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326400 0 0 0 0 0 0 0 0 0 ENERGY: 326400 3716.3446 6050.0249 5156.9349 1242.6713 -46.8756 -1818.3467 0.0000 11398.1667 7256.0626 32954.9828 301.7201 25698.9203 33013.6623 299.5455 PRESSURE: 326500 0 0 0 0 0 0 0 0 0 GPRESSURE: 326500 0 0 0 0 0 0 0 0 0 PRESSAVG: 326500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326500 0 0 0 0 0 0 0 0 0 ENERGY: 326500 3732.4008 5919.5255 5151.8564 1232.8424 -44.1871 -1698.8160 0.0000 11399.7401 7144.0030 32837.3651 297.0605 25693.3621 32898.1568 298.1610 PRESSURE: 326600 0 0 0 0 0 0 0 0 0 GPRESSURE: 326600 0 0 0 0 0 0 0 0 0 PRESSAVG: 326600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326600 0 0 0 0 0 0 0 0 0 ENERGY: 326600 3669.6821 6065.4059 5115.9978 1216.5342 -44.0643 -1808.8095 0.0000 11404.9641 7231.2919 32851.0023 300.6901 25619.7103 32912.6599 296.6966 PRESSURE: 326700 0 0 0 0 0 0 0 0 0 GPRESSURE: 326700 0 0 0 0 0 0 0 0 0 PRESSAVG: 326700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326700 0 0 0 0 0 0 0 0 0 ENERGY: 326700 3711.9467 6033.1678 5195.3292 1219.7871 -46.7714 -1771.2188 0.0000 11390.3681 7220.3677 32952.9764 300.2359 25732.6087 33016.8459 297.9159 PRESSURE: 326800 0 0 0 0 0 0 0 0 0 GPRESSURE: 326800 0 0 0 0 0 0 0 0 0 PRESSAVG: 326800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326800 0 0 0 0 0 0 0 0 0 ENERGY: 326800 3698.7249 6046.0931 5175.9741 1197.6479 -44.6075 -1707.9809 0.0000 11388.8724 7155.3813 32910.1052 297.5336 25754.7239 32958.5599 298.6382 PRESSURE: 326900 0 0 0 0 0 0 0 0 0 GPRESSURE: 326900 0 0 0 0 0 0 0 0 0 PRESSAVG: 326900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326900 0 0 0 0 0 0 0 0 0 ENERGY: 326900 3711.6640 6089.1788 5195.2411 1191.6199 -44.3526 -1718.3777 0.0000 11395.9093 7105.5581 32926.4409 295.4619 25820.8828 32987.8107 298.2230 PRESSURE: 327000 0 0 0 0 0 0 0 0 0 GPRESSURE: 327000 0 0 0 0 0 0 0 0 0 PRESSAVG: 327000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327000 0 0 0 0 0 0 0 0 0 TIMING: 327000 CPU: 6259.8, 0.0190926/step Wall: 6288.6, 0.0191582/step, 0.931301 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 327000 3747.8240 6066.9932 5185.8493 1259.7532 -46.8472 -1796.9648 0.0000 11397.7377 7138.1980 32952.5434 296.8191 25814.3454 33012.6087 299.2739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 327000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 327000 WRITING COORDINATES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 327100 0 0 0 0 0 0 0 0 0 GPRESSURE: 327100 0 0 0 0 0 0 0 0 0 PRESSAVG: 327100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327100 0 0 0 0 0 0 0 0 0 ENERGY: 327100 3725.2004 6041.8615 5221.9398 1222.2033 -46.4487 -1832.1363 0.0000 11399.8377 7232.7117 32965.1693 300.7491 25732.4576 33024.9121 298.7683 PRESSURE: 327200 0 0 0 0 0 0 0 0 0 GPRESSURE: 327200 0 0 0 0 0 0 0 0 0 PRESSAVG: 327200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327200 0 0 0 0 0 0 0 0 0 ENERGY: 327200 3727.9275 6001.3947 5167.8917 1206.0101 -47.4420 -1785.5938 0.0000 11402.9984 7230.9031 32904.0896 300.6739 25673.1865 32962.1068 299.9448 PRESSURE: 327300 0 0 0 0 0 0 0 0 0 GPRESSURE: 327300 0 0 0 0 0 0 0 0 0 PRESSAVG: 327300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327300 0 0 0 0 0 0 0 0 0 ENERGY: 327300 3680.6791 5983.2832 5183.4946 1278.5972 -47.5911 -1772.6706 0.0000 11402.7722 7171.6911 32880.2556 298.2118 25708.5645 32934.1320 297.8511 PRESSURE: 327400 0 0 0 0 0 0 0 0 0 GPRESSURE: 327400 0 0 0 0 0 0 0 0 0 PRESSAVG: 327400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327400 0 0 0 0 0 0 0 0 0 ENERGY: 327400 3682.4335 6007.4228 5202.6625 1243.6198 -48.1848 -1757.5028 0.0000 11409.5803 7229.3920 32969.4233 300.6111 25740.0313 33032.8037 298.0617 PRESSURE: 327500 0 0 0 0 0 0 0 0 0 GPRESSURE: 327500 0 0 0 0 0 0 0 0 0 PRESSAVG: 327500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327500 0 0 0 0 0 0 0 0 0 ENERGY: 327500 3750.7169 6034.4879 5169.1166 1224.8055 -48.3682 -1765.0357 0.0000 11394.8930 7222.7709 32983.3869 300.3358 25760.6160 33048.7655 299.0694 PRESSURE: 327600 0 0 0 0 0 0 0 0 0 GPRESSURE: 327600 0 0 0 0 0 0 0 0 0 PRESSAVG: 327600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327600 0 0 0 0 0 0 0 0 0 ENERGY: 327600 3751.0778 6081.2882 5166.7739 1216.3144 -46.7323 -1788.3578 0.0000 11393.8496 7197.0432 32971.2570 299.2660 25774.2139 33034.7272 299.7931 PRESSURE: 327700 0 0 0 0 0 0 0 0 0 GPRESSURE: 327700 0 0 0 0 0 0 0 0 0 PRESSAVG: 327700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327700 0 0 0 0 0 0 0 0 0 ENERGY: 327700 3737.9780 6022.2987 5208.7515 1228.4658 -46.8575 -1753.1492 0.0000 11396.3309 7133.4652 32927.2834 296.6223 25793.8182 32993.1478 299.4717 PRESSURE: 327800 0 0 0 0 0 0 0 0 0 GPRESSURE: 327800 0 0 0 0 0 0 0 0 0 PRESSAVG: 327800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327800 0 0 0 0 0 0 0 0 0 ENERGY: 327800 3725.0848 6026.9061 5228.6102 1252.4331 -45.3468 -1812.2330 0.0000 11393.8739 7130.1648 32899.4931 296.4851 25769.3283 32958.3805 298.8330 PRESSURE: 327900 0 0 0 0 0 0 0 0 0 GPRESSURE: 327900 0 0 0 0 0 0 0 0 0 PRESSAVG: 327900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327900 0 0 0 0 0 0 0 0 0 ENERGY: 327900 3741.4330 6074.4258 5156.7504 1211.9838 -43.1596 -1831.6936 0.0000 11395.5057 7184.3969 32889.6425 298.7401 25705.2456 32947.5217 299.0357 PRESSURE: 328000 0 0 0 0 0 0 0 0 0 GPRESSURE: 328000 0 0 0 0 0 0 0 0 0 PRESSAVG: 328000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328000 0 0 0 0 0 0 0 0 0 TIMING: 328000 CPU: 6278.87, 0.0190738/step Wall: 6307.8, 0.0191934/step, 0.927683 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 328000 3679.8945 6089.8239 5140.2021 1229.6871 -42.7954 -1727.0225 0.0000 11397.6749 7210.8079 32978.2725 299.8383 25767.4646 33042.8493 299.1239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 328000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 328000 WRITING COORDINATES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 328100 0 0 0 0 0 0 0 0 0 GPRESSURE: 328100 0 0 0 0 0 0 0 0 0 PRESSAVG: 328100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328100 0 0 0 0 0 0 0 0 0 ENERGY: 328100 3681.1107 6078.9535 5201.7404 1194.4376 -44.5598 -1794.2064 0.0000 11399.0711 7211.8146 32928.3617 299.8802 25716.5471 32994.5449 299.4329 PRESSURE: 328200 0 0 0 0 0 0 0 0 0 GPRESSURE: 328200 0 0 0 0 0 0 0 0 0 PRESSAVG: 328200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328200 0 0 0 0 0 0 0 0 0 ENERGY: 328200 3698.9840 5999.7821 5155.6517 1283.8833 -43.4943 -1770.0129 0.0000 11397.6930 7152.2046 32874.6914 297.4015 25722.4868 32930.7691 298.9280 LDB: ============= START OF LOAD BALANCING ============== 6313.67 LDB: ============== END OF LOAD BALANCING =============== 6313.7 LDB: =============== DONE WITH MIGRATION ================ 6313.7 PRESSURE: 328300 0 0 0 0 0 0 0 0 0 GPRESSURE: 328300 0 0 0 0 0 0 0 0 0 PRESSAVG: 328300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328300 0 0 0 0 0 0 0 0 0 ENERGY: 328300 3729.2659 6016.9656 5116.3979 1230.1708 -43.8052 -1818.6172 0.0000 11399.9417 7291.4398 32921.7595 303.1912 25630.3197 32987.7522 297.7645 LDB: ============= START OF LOAD BALANCING ============== 6315.62 LDB: ============== END OF LOAD BALANCING =============== 6315.62 LDB: =============== DONE WITH MIGRATION ================ 6315.64 PRESSURE: 328400 0 0 0 0 0 0 0 0 0 GPRESSURE: 328400 0 0 0 0 0 0 0 0 0 PRESSAVG: 328400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328400 0 0 0 0 0 0 0 0 0 ENERGY: 328400 3780.9013 5993.5863 5207.6262 1189.7602 -41.5413 -1767.7466 0.0000 11396.7018 7194.0993 32953.3871 299.1436 25759.2878 33011.6662 299.0717 PRESSURE: 328500 0 0 0 0 0 0 0 0 0 GPRESSURE: 328500 0 0 0 0 0 0 0 0 0 PRESSAVG: 328500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328500 0 0 0 0 0 0 0 0 0 ENERGY: 328500 3745.5148 5996.7913 5147.0691 1241.2057 -42.1196 -1832.4977 0.0000 11404.3455 7240.8463 32901.1554 301.0874 25660.3091 32971.8305 297.7143 PRESSURE: 328600 0 0 0 0 0 0 0 0 0 GPRESSURE: 328600 0 0 0 0 0 0 0 0 0 PRESSAVG: 328600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328600 0 0 0 0 0 0 0 0 0 ENERGY: 328600 3704.6470 6024.0847 5140.6434 1205.0529 -44.6224 -1765.9185 0.0000 11398.5546 7161.3985 32823.8403 297.7838 25662.4418 32885.3499 297.5622 PRESSURE: 328700 0 0 0 0 0 0 0 0 0 GPRESSURE: 328700 0 0 0 0 0 0 0 0 0 PRESSAVG: 328700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328700 0 0 0 0 0 0 0 0 0 ENERGY: 328700 3710.7867 6001.2379 5158.5437 1210.6870 -45.6701 -1716.3526 0.0000 11392.9642 7164.9076 32877.1045 297.9297 25712.1970 32933.0041 298.6541 PRESSURE: 328800 0 0 0 0 0 0 0 0 0 GPRESSURE: 328800 0 0 0 0 0 0 0 0 0 PRESSAVG: 328800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328800 0 0 0 0 0 0 0 0 0 ENERGY: 328800 3670.6512 5989.3765 5126.4082 1238.3371 -44.2954 -1735.9263 0.0000 11381.0053 7129.9643 32755.5208 296.4767 25625.5566 32816.0428 296.0079 PRESSURE: 328900 0 0 0 0 0 0 0 0 0 GPRESSURE: 328900 0 0 0 0 0 0 0 0 0 PRESSAVG: 328900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328900 0 0 0 0 0 0 0 0 0 ENERGY: 328900 3691.3047 6005.7329 5149.6802 1240.4854 -46.5592 -1727.3236 0.0000 11382.9932 7113.1739 32809.4875 295.7785 25696.3137 32862.4964 295.0110 PRESSURE: 329000 0 0 0 0 0 0 0 0 0 GPRESSURE: 329000 0 0 0 0 0 0 0 0 0 PRESSAVG: 329000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329000 0 0 0 0 0 0 0 0 0 TIMING: 329000 CPU: 6297.94, 0.0190686/step Wall: 6326.98, 0.0191813/step, 0.921767 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 329000 3719.9831 5981.5801 5194.9893 1244.5209 -43.4524 -1750.7682 0.0000 11372.6632 7090.6938 32810.2099 294.8438 25719.5160 32869.7009 296.0458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 329000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 329000 WRITING COORDINATES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 329100 0 0 0 0 0 0 0 0 0 GPRESSURE: 329100 0 0 0 0 0 0 0 0 0 PRESSAVG: 329100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329100 0 0 0 0 0 0 0 0 0 ENERGY: 329100 3731.5414 5979.1925 5145.8333 1228.2290 -43.7702 -1766.0536 0.0000 11370.5063 7087.8287 32733.3074 294.7246 25645.4788 32789.3686 296.3171 PRESSURE: 329200 0 0 0 0 0 0 0 0 0 GPRESSURE: 329200 0 0 0 0 0 0 0 0 0 PRESSAVG: 329200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329200 0 0 0 0 0 0 0 0 0 ENERGY: 329200 3706.6777 6020.3755 5174.5962 1207.8635 -43.1268 -1727.2656 0.0000 11370.8930 7115.6824 32825.6960 295.8829 25710.0135 32889.2720 295.3480 PRESSURE: 329300 0 0 0 0 0 0 0 0 0 GPRESSURE: 329300 0 0 0 0 0 0 0 0 0 PRESSAVG: 329300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329300 0 0 0 0 0 0 0 0 0 ENERGY: 329300 3717.3160 6010.7024 5167.4179 1221.0687 -44.2369 -1785.3742 0.0000 11370.8681 7098.8935 32756.6555 295.1847 25657.7620 32820.4337 296.2743 PRESSURE: 329400 0 0 0 0 0 0 0 0 0 GPRESSURE: 329400 0 0 0 0 0 0 0 0 0 PRESSAVG: 329400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329400 0 0 0 0 0 0 0 0 0 ENERGY: 329400 3707.9046 5986.1705 5181.9397 1249.4868 -44.1752 -1819.8221 0.0000 11376.9193 7136.8929 32775.3167 296.7648 25638.4237 32839.3788 296.8245 PRESSURE: 329500 0 0 0 0 0 0 0 0 0 GPRESSURE: 329500 0 0 0 0 0 0 0 0 0 PRESSAVG: 329500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329500 0 0 0 0 0 0 0 0 0 ENERGY: 329500 3742.3210 6009.2143 5209.1216 1244.2643 -44.6531 -1742.6934 0.0000 11381.2523 7007.2589 32806.0859 291.3744 25798.8270 32869.4266 295.7255 PRESSURE: 329600 0 0 0 0 0 0 0 0 0 GPRESSURE: 329600 0 0 0 0 0 0 0 0 0 PRESSAVG: 329600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329600 0 0 0 0 0 0 0 0 0 ENERGY: 329600 3766.7821 5974.0561 5196.9144 1206.9924 -43.7333 -1838.7380 0.0000 11383.7148 7125.6319 32771.6205 296.2966 25645.9886 32838.1415 296.6479 PRESSURE: 329700 0 0 0 0 0 0 0 0 0 GPRESSURE: 329700 0 0 0 0 0 0 0 0 0 PRESSAVG: 329700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329700 0 0 0 0 0 0 0 0 0 ENERGY: 329700 3731.1537 5926.2848 5179.2390 1243.8873 -44.1328 -1810.2787 0.0000 11386.3588 7075.0564 32687.5684 294.1935 25612.5120 32742.7663 294.5941 PRESSURE: 329800 0 0 0 0 0 0 0 0 0 GPRESSURE: 329800 0 0 0 0 0 0 0 0 0 PRESSAVG: 329800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329800 0 0 0 0 0 0 0 0 0 ENERGY: 329800 3683.9734 5950.7916 5169.2577 1266.0028 -44.9772 -1769.2374 0.0000 11387.7915 7040.6150 32684.2175 292.7614 25643.6025 32744.8036 294.1974 PRESSURE: 329900 0 0 0 0 0 0 0 0 0 GPRESSURE: 329900 0 0 0 0 0 0 0 0 0 PRESSAVG: 329900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329900 0 0 0 0 0 0 0 0 0 ENERGY: 329900 3654.7791 6096.9667 5157.5403 1220.4486 -45.2298 -1788.1988 0.0000 11390.2810 7072.3863 32758.9734 294.0825 25686.5871 32820.7797 294.5943 PRESSURE: 330000 0 0 0 0 0 0 0 0 0 GPRESSURE: 330000 0 0 0 0 0 0 0 0 0 PRESSAVG: 330000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330000 0 0 0 0 0 0 0 0 0 TIMING: 330000 CPU: 6317.03, 0.0190855/step Wall: 6346.12, 0.0191484/step, 0.914866 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330000 3651.6030 6029.0474 5185.0133 1228.7119 -44.9320 -1769.1586 0.0000 11382.4625 7147.9015 32810.6490 297.2226 25662.7475 32868.8766 295.7902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 330100 0 0 0 0 0 0 0 0 0 GPRESSURE: 330100 0 0 0 0 0 0 0 0 0 PRESSAVG: 330100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330100 0 0 0 0 0 0 0 0 0 ENERGY: 330100 3760.7067 5969.4040 5190.3210 1211.2134 -43.7406 -1760.9473 0.0000 11384.5472 7116.7794 32828.2839 295.9285 25711.5045 32887.9466 296.8954 PRESSURE: 330200 0 0 0 0 0 0 0 0 0 GPRESSURE: 330200 0 0 0 0 0 0 0 0 0 PRESSAVG: 330200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330200 0 0 0 0 0 0 0 0 0 ENERGY: 330200 3627.1238 6059.4947 5234.5219 1202.9170 -43.0630 -1755.3242 0.0000 11382.5654 7098.2955 32806.5312 295.1599 25708.2357 32865.2592 296.3675 PRESSURE: 330300 0 0 0 0 0 0 0 0 0 GPRESSURE: 330300 0 0 0 0 0 0 0 0 0 PRESSAVG: 330300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330300 0 0 0 0 0 0 0 0 0 ENERGY: 330300 3668.4067 6051.8274 5180.6188 1259.3462 -42.9927 -1806.1181 0.0000 11382.6152 7185.3950 32879.0987 298.7816 25693.7036 32943.2346 297.2764 PRESSURE: 330400 0 0 0 0 0 0 0 0 0 GPRESSURE: 330400 0 0 0 0 0 0 0 0 0 PRESSAVG: 330400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330400 0 0 0 0 0 0 0 0 0 ENERGY: 330400 3652.2648 6010.1020 5176.1364 1219.1438 -42.7507 -1695.1938 0.0000 11387.2905 7211.1307 32918.1237 299.8518 25706.9930 32979.3877 299.3620 PRESSURE: 330500 0 0 0 0 0 0 0 0 0 GPRESSURE: 330500 0 0 0 0 0 0 0 0 0 PRESSAVG: 330500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330500 0 0 0 0 0 0 0 0 0 ENERGY: 330500 3691.7680 6037.1522 5174.7057 1196.4427 -44.6990 -1768.7597 0.0000 11388.3620 7268.8494 32943.8212 302.2518 25674.9718 33000.3178 297.7411 PRESSURE: 330600 0 0 0 0 0 0 0 0 0 GPRESSURE: 330600 0 0 0 0 0 0 0 0 0 PRESSAVG: 330600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330600 0 0 0 0 0 0 0 0 0 ENERGY: 330600 3771.3533 6115.1923 5134.0311 1216.8157 -45.3631 -1805.7985 0.0000 11387.6233 7201.3603 32975.2143 299.4455 25773.8540 33040.2497 300.1121 PRESSURE: 330700 0 0 0 0 0 0 0 0 0 GPRESSURE: 330700 0 0 0 0 0 0 0 0 0 PRESSAVG: 330700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330700 0 0 0 0 0 0 0 0 0 ENERGY: 330700 3717.7707 6132.2479 5147.9868 1240.0520 -45.1123 -1812.6106 0.0000 11381.9693 7229.5704 32991.8742 300.6185 25762.3038 33055.5713 299.4774 PRESSURE: 330800 0 0 0 0 0 0 0 0 0 GPRESSURE: 330800 0 0 0 0 0 0 0 0 0 PRESSAVG: 330800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330800 0 0 0 0 0 0 0 0 0 ENERGY: 330800 3686.9413 6180.1830 5166.9273 1211.6330 -44.7569 -1767.9078 0.0000 11385.2720 7256.3936 33074.6855 301.7339 25818.2919 33139.4965 300.3041 PRESSURE: 330900 0 0 0 0 0 0 0 0 0 GPRESSURE: 330900 0 0 0 0 0 0 0 0 0 PRESSAVG: 330900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330900 0 0 0 0 0 0 0 0 0 ENERGY: 330900 3715.6779 6128.4075 5167.0325 1224.6603 -46.2454 -1770.3744 0.0000 11383.6702 7275.8162 33078.6449 302.5415 25802.8287 33141.6576 301.9598 PRESSURE: 331000 0 0 0 0 0 0 0 0 0 GPRESSURE: 331000 0 0 0 0 0 0 0 0 0 PRESSAVG: 331000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331000 0 0 0 0 0 0 0 0 0 TIMING: 331000 CPU: 6336.12, 0.0190951/step Wall: 6365.28, 0.0191591/step, 0.910059 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 331000 3699.6519 6118.8886 5188.6992 1257.9112 -45.3440 -1806.2198 0.0000 11402.0865 7241.3210 33056.9946 301.1071 25815.6735 33120.6880 301.8459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 331000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 331000 WRITING COORDINATES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 331100 0 0 0 0 0 0 0 0 0 GPRESSURE: 331100 0 0 0 0 0 0 0 0 0 PRESSAVG: 331100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331100 0 0 0 0 0 0 0 0 0 ENERGY: 331100 3752.0545 6075.8413 5184.0984 1218.5300 -44.7854 -1720.8872 0.0000 11406.2281 7281.5107 33152.5904 302.7783 25871.0797 33215.2351 303.0350 PRESSURE: 331200 0 0 0 0 0 0 0 0 0 GPRESSURE: 331200 0 0 0 0 0 0 0 0 0 PRESSAVG: 331200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331200 0 0 0 0 0 0 0 0 0 ENERGY: 331200 3788.0984 6126.3479 5149.0043 1222.6531 -46.1305 -1790.0553 0.0000 11402.8464 7268.4287 33121.1930 302.2343 25852.7643 33182.9381 301.3431 PRESSURE: 331300 0 0 0 0 0 0 0 0 0 GPRESSURE: 331300 0 0 0 0 0 0 0 0 0 PRESSAVG: 331300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331300 0 0 0 0 0 0 0 0 0 ENERGY: 331300 3776.2947 5977.0155 5197.7644 1218.8230 -45.4707 -1730.0214 0.0000 11404.0120 7318.9609 33117.3783 304.3355 25798.4175 33185.0668 302.2654 PRESSURE: 331400 0 0 0 0 0 0 0 0 0 GPRESSURE: 331400 0 0 0 0 0 0 0 0 0 PRESSAVG: 331400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331400 0 0 0 0 0 0 0 0 0 ENERGY: 331400 3683.1075 6088.4232 5156.4855 1269.1272 -43.7821 -1738.3297 0.0000 11398.9342 7225.1324 33039.0984 300.4340 25813.9660 33102.3428 301.8317 PRESSURE: 331500 0 0 0 0 0 0 0 0 0 GPRESSURE: 331500 0 0 0 0 0 0 0 0 0 PRESSAVG: 331500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331500 0 0 0 0 0 0 0 0 0 ENERGY: 331500 3713.4372 6023.3170 5151.0337 1218.6141 -44.2540 -1743.4590 0.0000 11398.4683 7289.6636 33006.8210 303.1173 25717.1574 33071.5954 300.4658 PRESSURE: 331600 0 0 0 0 0 0 0 0 0 GPRESSURE: 331600 0 0 0 0 0 0 0 0 0 PRESSAVG: 331600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331600 0 0 0 0 0 0 0 0 0 ENERGY: 331600 3688.4308 6082.7337 5168.4543 1230.7311 -45.4446 -1782.2154 0.0000 11395.0899 7213.5153 32951.2949 299.9509 25737.7797 33020.8510 300.6830 PRESSURE: 331700 0 0 0 0 0 0 0 0 0 GPRESSURE: 331700 0 0 0 0 0 0 0 0 0 PRESSAVG: 331700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331700 0 0 0 0 0 0 0 0 0 ENERGY: 331700 3727.2475 6093.0454 5137.2146 1204.1573 -46.3430 -1794.6734 0.0000 11398.2544 7208.3377 32927.2406 299.7356 25718.9029 32992.8114 298.9759 PRESSURE: 331800 0 0 0 0 0 0 0 0 0 GPRESSURE: 331800 0 0 0 0 0 0 0 0 0 PRESSAVG: 331800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331800 0 0 0 0 0 0 0 0 0 ENERGY: 331800 3740.9870 6056.3241 5136.6333 1223.2096 -45.4331 -1776.1820 0.0000 11394.4126 7165.5899 32895.5413 297.9581 25729.9514 32960.7964 298.8324 PRESSURE: 331900 0 0 0 0 0 0 0 0 0 GPRESSURE: 331900 0 0 0 0 0 0 0 0 0 PRESSAVG: 331900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331900 0 0 0 0 0 0 0 0 0 ENERGY: 331900 3740.9220 6122.9313 5148.2530 1217.5580 -45.8723 -1792.2960 0.0000 11382.2289 7180.7539 32954.4787 298.5886 25773.7248 33018.5964 298.1975 PRESSURE: 332000 0 0 0 0 0 0 0 0 0 GPRESSURE: 332000 0 0 0 0 0 0 0 0 0 PRESSAVG: 332000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332000 0 0 0 0 0 0 0 0 0 TIMING: 332000 CPU: 6355.15, 0.019031/step Wall: 6384.44, 0.0191544/step, 0.904512 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 332000 3707.7470 6022.1251 5198.2400 1230.8659 -44.7005 -1776.0247 0.0000 11372.1815 7203.9900 32914.4245 299.5548 25710.4344 32979.1609 299.7307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 332000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 332000 WRITING COORDINATES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 332100 0 0 0 0 0 0 0 0 0 GPRESSURE: 332100 0 0 0 0 0 0 0 0 0 PRESSAVG: 332100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332100 0 0 0 0 0 0 0 0 0 ENERGY: 332100 3831.0668 6110.4374 5141.2096 1210.4269 -45.6265 -1829.4625 0.0000 11380.8266 7128.1932 32927.0715 296.4031 25798.8783 32987.1175 298.5778 PRESSURE: 332200 0 0 0 0 0 0 0 0 0 GPRESSURE: 332200 0 0 0 0 0 0 0 0 0 PRESSAVG: 332200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332200 0 0 0 0 0 0 0 0 0 ENERGY: 332200 3802.1458 6032.1039 5182.1695 1203.8033 -45.5173 -1802.1023 0.0000 11384.3181 7119.1798 32876.1008 296.0283 25756.9209 32939.6074 298.2114 LDB: ============= START OF LOAD BALANCING ============== 6390.32 LDB: ============== END OF LOAD BALANCING =============== 6390.32 LDB: =============== DONE WITH MIGRATION ================ 6390.32 PRESSURE: 332300 0 0 0 0 0 0 0 0 0 GPRESSURE: 332300 0 0 0 0 0 0 0 0 0 PRESSAVG: 332300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332300 0 0 0 0 0 0 0 0 0 ENERGY: 332300 3755.4395 6059.5657 5175.4134 1245.9757 -44.7412 -1794.8005 0.0000 11379.9555 7207.3695 32984.1776 299.6954 25776.8081 33048.0649 299.4598 LDB: ============= START OF LOAD BALANCING ============== 6392.26 LDB: ============== END OF LOAD BALANCING =============== 6392.26 LDB: =============== DONE WITH MIGRATION ================ 6392.26 PRESSURE: 332400 0 0 0 0 0 0 0 0 0 GPRESSURE: 332400 0 0 0 0 0 0 0 0 0 PRESSAVG: 332400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332400 0 0 0 0 0 0 0 0 0 ENERGY: 332400 3767.9273 6150.3383 5148.1093 1215.8049 -45.2108 -1702.9442 0.0000 11380.3165 7041.8266 32956.1678 292.8118 25914.3412 33017.4053 299.3132 PRESSURE: 332500 0 0 0 0 0 0 0 0 0 GPRESSURE: 332500 0 0 0 0 0 0 0 0 0 PRESSAVG: 332500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332500 0 0 0 0 0 0 0 0 0 ENERGY: 332500 3762.4749 6052.2606 5114.8287 1221.2448 -43.9416 -1748.7188 0.0000 11378.4212 7238.8942 32975.4640 301.0062 25736.5698 33039.5513 300.2561 PRESSURE: 332600 0 0 0 0 0 0 0 0 0 GPRESSURE: 332600 0 0 0 0 0 0 0 0 0 PRESSAVG: 332600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332600 0 0 0 0 0 0 0 0 0 ENERGY: 332600 3770.4886 6060.3399 5186.9214 1208.4644 -44.5272 -1816.7393 0.0000 11381.3966 7255.9713 33002.3158 301.7163 25746.3445 33073.9637 301.3446 PRESSURE: 332700 0 0 0 0 0 0 0 0 0 GPRESSURE: 332700 0 0 0 0 0 0 0 0 0 PRESSAVG: 332700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332700 0 0 0 0 0 0 0 0 0 ENERGY: 332700 3693.4342 6000.4168 5177.1622 1217.0003 -44.9427 -1703.4515 0.0000 11378.0081 7285.2782 33002.9056 302.9349 25717.6275 33060.3681 300.7233 PRESSURE: 332800 0 0 0 0 0 0 0 0 0 GPRESSURE: 332800 0 0 0 0 0 0 0 0 0 PRESSAVG: 332800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332800 0 0 0 0 0 0 0 0 0 ENERGY: 332800 3742.3600 6093.2574 5194.9391 1220.8794 -45.2448 -1800.4078 0.0000 11375.3185 7222.2254 33003.3272 300.3131 25781.1018 33072.6110 300.1060 PRESSURE: 332900 0 0 0 0 0 0 0 0 0 GPRESSURE: 332900 0 0 0 0 0 0 0 0 0 PRESSAVG: 332900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332900 0 0 0 0 0 0 0 0 0 ENERGY: 332900 3737.3363 6062.1260 5206.0372 1228.9180 -44.7251 -1803.1309 0.0000 11396.1838 7210.8302 32993.5756 299.8393 25782.7454 33051.9726 300.9269 PRESSURE: 333000 0 0 0 0 0 0 0 0 0 GPRESSURE: 333000 0 0 0 0 0 0 0 0 0 PRESSAVG: 333000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333000 0 0 0 0 0 0 0 0 0 TIMING: 333000 CPU: 6374.27, 0.0191141/step Wall: 6403.62, 0.0191809/step, 0.900436 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 333000 3756.3181 5983.8170 5140.8541 1206.8087 -43.3211 -1730.9283 0.0000 11385.3525 7280.4728 32979.3737 302.7351 25698.9010 33041.9836 299.5442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 333000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 333000 WRITING COORDINATES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 333100 0 0 0 0 0 0 0 0 0 GPRESSURE: 333100 0 0 0 0 0 0 0 0 0 PRESSAVG: 333100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333100 0 0 0 0 0 0 0 0 0 ENERGY: 333100 3772.3808 6012.7828 5206.7791 1284.0878 -44.9900 -1773.3893 0.0000 11388.5894 7208.5325 33054.7732 299.7437 25846.2407 33113.6719 300.4628 PRESSURE: 333200 0 0 0 0 0 0 0 0 0 GPRESSURE: 333200 0 0 0 0 0 0 0 0 0 PRESSAVG: 333200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333200 0 0 0 0 0 0 0 0 0 ENERGY: 333200 3711.9962 6134.7538 5195.7680 1229.8129 -44.1353 -1796.7747 0.0000 11392.8128 7151.4266 32975.6604 297.3692 25824.2338 33038.8986 301.9256 PRESSURE: 333300 0 0 0 0 0 0 0 0 0 GPRESSURE: 333300 0 0 0 0 0 0 0 0 0 PRESSAVG: 333300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333300 0 0 0 0 0 0 0 0 0 ENERGY: 333300 3802.0572 6163.1816 5188.2850 1211.9453 -46.2501 -1810.0182 0.0000 11392.5723 7092.1530 32993.9260 294.9045 25901.7730 33050.4961 299.2946 PRESSURE: 333400 0 0 0 0 0 0 0 0 0 GPRESSURE: 333400 0 0 0 0 0 0 0 0 0 PRESSAVG: 333400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333400 0 0 0 0 0 0 0 0 0 ENERGY: 333400 3820.9622 6015.3917 5165.5407 1272.0452 -46.8671 -1771.6075 0.0000 11384.6571 7176.9855 33017.1077 298.4319 25840.1223 33076.8093 299.8486 PRESSURE: 333500 0 0 0 0 0 0 0 0 0 GPRESSURE: 333500 0 0 0 0 0 0 0 0 0 PRESSAVG: 333500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333500 0 0 0 0 0 0 0 0 0 ENERGY: 333500 3709.7479 6149.0951 5116.6507 1237.2433 -46.2485 -1789.7203 0.0000 11385.2879 7147.1366 32909.1927 297.1908 25762.0561 32971.9870 299.3253 PRESSURE: 333600 0 0 0 0 0 0 0 0 0 GPRESSURE: 333600 0 0 0 0 0 0 0 0 0 PRESSAVG: 333600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333600 0 0 0 0 0 0 0 0 0 ENERGY: 333600 3826.0136 5979.7682 5152.5080 1240.3304 -44.7761 -1711.5874 0.0000 11382.0313 7138.6955 32962.9833 296.8398 25824.2878 33015.7888 297.8641 PRESSURE: 333700 0 0 0 0 0 0 0 0 0 GPRESSURE: 333700 0 0 0 0 0 0 0 0 0 PRESSAVG: 333700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333700 0 0 0 0 0 0 0 0 0 ENERGY: 333700 3724.1506 6082.1601 5184.7883 1213.3436 -44.3791 -1775.7410 0.0000 11373.6257 7170.3392 32928.2873 298.1556 25757.9481 32992.3559 298.5488 PRESSURE: 333800 0 0 0 0 0 0 0 0 0 GPRESSURE: 333800 0 0 0 0 0 0 0 0 0 PRESSAVG: 333800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333800 0 0 0 0 0 0 0 0 0 ENERGY: 333800 3759.7861 6014.4280 5183.1936 1232.4831 -43.5938 -1802.0496 0.0000 11378.4048 7208.3053 32930.9574 299.7343 25722.6521 32999.9119 297.1443 PRESSURE: 333900 0 0 0 0 0 0 0 0 0 GPRESSURE: 333900 0 0 0 0 0 0 0 0 0 PRESSAVG: 333900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333900 0 0 0 0 0 0 0 0 0 ENERGY: 333900 3792.7642 5983.7613 5146.6146 1261.1754 -44.9085 -1689.4821 0.0000 11378.9976 7073.3276 32902.2501 294.1217 25828.9224 32955.3709 297.4481 PRESSURE: 334000 0 0 0 0 0 0 0 0 0 GPRESSURE: 334000 0 0 0 0 0 0 0 0 0 PRESSAVG: 334000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334000 0 0 0 0 0 0 0 0 0 TIMING: 334000 CPU: 6393.35, 0.0190765/step Wall: 6422.76, 0.0191404/step, 0.893219 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 334000 3810.3822 5968.5993 5130.8196 1223.6019 -46.2721 -1745.7999 0.0000 11374.6192 7208.4742 32924.4243 299.7413 25715.9501 32990.6851 298.9356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 334000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 334000 WRITING COORDINATES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 334100 0 0 0 0 0 0 0 0 0 GPRESSURE: 334100 0 0 0 0 0 0 0 0 0 PRESSAVG: 334100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334100 0 0 0 0 0 0 0 0 0 ENERGY: 334100 3816.9344 6151.4090 5135.3729 1173.3013 -48.9032 -1799.8488 0.0000 11373.8178 7168.7475 32970.8308 298.0894 25802.0833 33037.1463 298.4046 PRESSURE: 334200 0 0 0 0 0 0 0 0 0 GPRESSURE: 334200 0 0 0 0 0 0 0 0 0 PRESSAVG: 334200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334200 0 0 0 0 0 0 0 0 0 ENERGY: 334200 3756.6126 6088.4462 5187.4436 1222.8432 -46.0357 -1751.7797 0.0000 11359.8415 7229.2672 33046.6389 300.6059 25817.3717 33103.8372 300.2776 PRESSURE: 334300 0 0 0 0 0 0 0 0 0 GPRESSURE: 334300 0 0 0 0 0 0 0 0 0 PRESSAVG: 334300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334300 0 0 0 0 0 0 0 0 0 ENERGY: 334300 3749.5204 6044.3624 5203.7750 1210.7898 -45.9455 -1747.1273 0.0000 11364.9863 7298.8975 33079.2586 303.5013 25780.3611 33147.6297 301.6394 PRESSURE: 334400 0 0 0 0 0 0 0 0 0 GPRESSURE: 334400 0 0 0 0 0 0 0 0 0 PRESSAVG: 334400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334400 0 0 0 0 0 0 0 0 0 ENERGY: 334400 3741.1977 6063.7792 5161.3031 1255.3881 -47.1222 -1683.3575 0.0000 11369.1984 7250.1666 33110.5534 301.4749 25860.3868 33179.1192 303.3181 PRESSURE: 334500 0 0 0 0 0 0 0 0 0 GPRESSURE: 334500 0 0 0 0 0 0 0 0 0 PRESSAVG: 334500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334500 0 0 0 0 0 0 0 0 0 ENERGY: 334500 3856.3547 6063.6750 5163.1849 1238.3201 -46.8054 -1808.0897 0.0000 11381.7592 7212.9777 33061.3764 299.9286 25848.3987 33127.3632 302.8036 PRESSURE: 334600 0 0 0 0 0 0 0 0 0 GPRESSURE: 334600 0 0 0 0 0 0 0 0 0 PRESSAVG: 334600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334600 0 0 0 0 0 0 0 0 0 ENERGY: 334600 3834.7858 6013.8693 5173.6307 1214.1312 -47.7616 -1773.0278 0.0000 11379.1900 7215.1795 33009.9972 300.0201 25794.8177 33075.0483 301.8347 PRESSURE: 334700 0 0 0 0 0 0 0 0 0 GPRESSURE: 334700 0 0 0 0 0 0 0 0 0 PRESSAVG: 334700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334700 0 0 0 0 0 0 0 0 0 ENERGY: 334700 3751.9442 6028.1303 5153.0351 1280.4609 -46.7699 -1733.5220 0.0000 11386.4173 7157.5216 32977.2175 297.6226 25819.6959 33042.9161 300.8319 PRESSURE: 334800 0 0 0 0 0 0 0 0 0 GPRESSURE: 334800 0 0 0 0 0 0 0 0 0 PRESSAVG: 334800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334800 0 0 0 0 0 0 0 0 0 ENERGY: 334800 3727.3397 6019.2104 5178.7160 1241.3198 -47.8785 -1795.3964 0.0000 11389.0087 7237.0923 32949.4119 300.9313 25712.3197 33007.8555 300.6540 PRESSURE: 334900 0 0 0 0 0 0 0 0 0 GPRESSURE: 334900 0 0 0 0 0 0 0 0 0 PRESSAVG: 334900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334900 0 0 0 0 0 0 0 0 0 ENERGY: 334900 3724.0834 6088.8806 5162.1339 1210.5765 -47.6818 -1772.6668 0.0000 11390.7500 7272.7690 33028.8446 302.4148 25756.0756 33086.8122 300.5192 PRESSURE: 335000 0 0 0 0 0 0 0 0 0 GPRESSURE: 335000 0 0 0 0 0 0 0 0 0 PRESSAVG: 335000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335000 0 0 0 0 0 0 0 0 0 TIMING: 335000 CPU: 6412.42, 0.0190794/step Wall: 6441.96, 0.0192041/step, 0.890856 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 335000 3796.7453 5987.9475 5154.3826 1204.5143 -47.1173 -1719.7318 0.0000 11382.7231 7215.9955 32975.4592 300.0540 25759.4637 33037.7117 301.6232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 335100 0 0 0 0 0 0 0 0 0 GPRESSURE: 335100 0 0 0 0 0 0 0 0 0 PRESSAVG: 335100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335100 0 0 0 0 0 0 0 0 0 ENERGY: 335100 3741.9696 6035.2675 5163.8757 1257.7451 -47.1196 -1728.4547 0.0000 11380.0069 7163.3802 32966.6708 297.8662 25803.2905 33029.5113 299.7526 PRESSURE: 335200 0 0 0 0 0 0 0 0 0 GPRESSURE: 335200 0 0 0 0 0 0 0 0 0 PRESSAVG: 335200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335200 0 0 0 0 0 0 0 0 0 ENERGY: 335200 3722.6824 6037.0696 5166.8748 1213.4164 -45.8808 -1750.5934 0.0000 11377.8517 7171.9123 32893.3329 298.2210 25721.4207 32951.8728 298.4468 PRESSURE: 335300 0 0 0 0 0 0 0 0 0 GPRESSURE: 335300 0 0 0 0 0 0 0 0 0 PRESSAVG: 335300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335300 0 0 0 0 0 0 0 0 0 ENERGY: 335300 3792.1126 6061.3358 5150.6541 1190.0140 -45.6182 -1757.3256 0.0000 11377.1297 7149.6499 32917.9524 297.2953 25768.3025 32977.0943 298.8467 PRESSURE: 335400 0 0 0 0 0 0 0 0 0 GPRESSURE: 335400 0 0 0 0 0 0 0 0 0 PRESSAVG: 335400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335400 0 0 0 0 0 0 0 0 0 ENERGY: 335400 3740.8894 6101.9527 5160.1030 1244.4090 -45.8455 -1746.8028 0.0000 11375.6986 7226.2694 33056.6738 300.4813 25830.4044 33120.5900 301.0615 PRESSURE: 335500 0 0 0 0 0 0 0 0 0 GPRESSURE: 335500 0 0 0 0 0 0 0 0 0 PRESSAVG: 335500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335500 0 0 0 0 0 0 0 0 0 ENERGY: 335500 3769.1202 6024.7837 5163.4650 1277.1711 -46.4255 -1751.2562 0.0000 11367.7282 7328.1775 33132.7641 304.7188 25804.5865 33198.6695 302.0147 PRESSURE: 335600 0 0 0 0 0 0 0 0 0 GPRESSURE: 335600 0 0 0 0 0 0 0 0 0 PRESSAVG: 335600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335600 0 0 0 0 0 0 0 0 0 ENERGY: 335600 3927.8578 6020.2614 5176.7054 1242.6487 -47.4137 -1764.5043 0.0000 11363.3414 7250.0225 33168.9192 301.4690 25918.8967 33234.5183 302.2912 PRESSURE: 335700 0 0 0 0 0 0 0 0 0 GPRESSURE: 335700 0 0 0 0 0 0 0 0 0 PRESSAVG: 335700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335700 0 0 0 0 0 0 0 0 0 ENERGY: 335700 3741.5039 6076.8389 5151.3030 1225.8138 -48.0127 -1722.6040 0.0000 11361.9271 7303.2370 33090.0070 303.6817 25786.7700 33159.1837 303.6943 PRESSURE: 335800 0 0 0 0 0 0 0 0 0 GPRESSURE: 335800 0 0 0 0 0 0 0 0 0 PRESSAVG: 335800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335800 0 0 0 0 0 0 0 0 0 ENERGY: 335800 3755.0714 6116.7812 5164.5809 1242.5699 -47.2517 -1749.3742 0.0000 11373.3454 7309.1897 33164.9125 303.9292 25855.7228 33231.4359 303.5811 PRESSURE: 335900 0 0 0 0 0 0 0 0 0 GPRESSURE: 335900 0 0 0 0 0 0 0 0 0 PRESSAVG: 335900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335900 0 0 0 0 0 0 0 0 0 ENERGY: 335900 3767.2416 6089.7267 5215.2479 1216.7068 -48.5874 -1746.3049 0.0000 11373.8016 7320.4613 33188.2936 304.3979 25867.8323 33257.3179 304.6294 PRESSURE: 336000 0 0 0 0 0 0 0 0 0 GPRESSURE: 336000 0 0 0 0 0 0 0 0 0 PRESSAVG: 336000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336000 0 0 0 0 0 0 0 0 0 TIMING: 336000 CPU: 6431.53, 0.0191059/step Wall: 6461.2, 0.0192336/step, 0.886884 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 336000 3805.1956 6164.0114 5188.6761 1210.9282 -47.2683 -1812.9436 0.0000 11380.3884 7313.7840 33202.7718 304.1203 25888.9878 33265.0949 304.1874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 336000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 336000 WRITING COORDINATES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 336100 0 0 0 0 0 0 0 0 0 GPRESSURE: 336100 0 0 0 0 0 0 0 0 0 PRESSAVG: 336100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336100 0 0 0 0 0 0 0 0 0 ENERGY: 336100 3753.4949 6191.4633 5229.4141 1221.3083 -47.5306 -1760.9304 0.0000 11375.9534 7152.0189 33115.1920 297.3938 25963.1731 33176.5170 303.3899 PRESSURE: 336200 0 0 0 0 0 0 0 0 0 GPRESSURE: 336200 0 0 0 0 0 0 0 0 0 PRESSAVG: 336200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336200 0 0 0 0 0 0 0 0 0 ENERGY: 336200 3722.2469 6012.5919 5194.1742 1246.9182 -46.9806 -1730.7787 0.0000 11386.0794 7331.2203 33115.4715 304.8453 25784.2512 33174.4317 303.1316 LDB: ============= START OF LOAD BALANCING ============== 6467.12 LDB: ============== END OF LOAD BALANCING =============== 6467.16 LDB: =============== DONE WITH MIGRATION ================ 6467.16 PRESSURE: 336300 0 0 0 0 0 0 0 0 0 GPRESSURE: 336300 0 0 0 0 0 0 0 0 0 PRESSAVG: 336300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336300 0 0 0 0 0 0 0 0 0 ENERGY: 336300 3715.5015 6141.9120 5152.3885 1187.4364 -49.7972 -1731.8296 0.0000 11394.4487 7159.7252 32969.7853 297.7142 25810.0602 33030.9157 300.4588 LDB: ============= START OF LOAD BALANCING ============== 6469.15 LDB: ============== END OF LOAD BALANCING =============== 6469.15 LDB: =============== DONE WITH MIGRATION ================ 6469.15 PRESSURE: 336400 0 0 0 0 0 0 0 0 0 GPRESSURE: 336400 0 0 0 0 0 0 0 0 0 PRESSAVG: 336400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336400 0 0 0 0 0 0 0 0 0 ENERGY: 336400 3735.7847 6047.8615 5161.3666 1207.1093 -48.0440 -1778.0018 0.0000 11389.1901 7315.3947 33030.6611 304.1872 25715.2664 33092.0911 300.7657 PRESSURE: 336500 0 0 0 0 0 0 0 0 0 GPRESSURE: 336500 0 0 0 0 0 0 0 0 0 PRESSAVG: 336500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336500 0 0 0 0 0 0 0 0 0 ENERGY: 336500 3767.5653 6071.5329 5168.3232 1252.0524 -46.1214 -1766.5245 0.0000 11391.8869 7207.4330 33046.1478 299.6980 25838.7148 33105.0734 301.3820 PRESSURE: 336600 0 0 0 0 0 0 0 0 0 GPRESSURE: 336600 0 0 0 0 0 0 0 0 0 PRESSAVG: 336600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336600 0 0 0 0 0 0 0 0 0 ENERGY: 336600 3776.8997 6048.4194 5159.4923 1234.0537 -48.1952 -1788.4996 0.0000 11386.7288 7283.7060 33052.6051 302.8696 25768.8991 33116.8988 301.1549 PRESSURE: 336700 0 0 0 0 0 0 0 0 0 GPRESSURE: 336700 0 0 0 0 0 0 0 0 0 PRESSAVG: 336700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336700 0 0 0 0 0 0 0 0 0 ENERGY: 336700 3714.3486 6079.2249 5181.6163 1221.3061 -46.7952 -1786.8569 0.0000 11383.0432 7314.4734 33060.3604 304.1489 25745.8870 33120.2110 301.1240 PRESSURE: 336800 0 0 0 0 0 0 0 0 0 GPRESSURE: 336800 0 0 0 0 0 0 0 0 0 PRESSAVG: 336800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336800 0 0 0 0 0 0 0 0 0 ENERGY: 336800 3734.6011 6036.3320 5175.4081 1231.1874 -47.8686 -1779.9350 0.0000 11383.2555 7205.1110 32938.0916 299.6015 25732.9806 33005.5122 301.2736 PRESSURE: 336900 0 0 0 0 0 0 0 0 0 GPRESSURE: 336900 0 0 0 0 0 0 0 0 0 PRESSAVG: 336900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336900 0 0 0 0 0 0 0 0 0 ENERGY: 336900 3798.0951 6014.2455 5201.7472 1268.0856 -48.1047 -1827.2135 0.0000 11389.9011 7136.3677 32933.1240 296.7430 25796.7564 32998.3117 298.7630 PRESSURE: 337000 0 0 0 0 0 0 0 0 0 GPRESSURE: 337000 0 0 0 0 0 0 0 0 0 PRESSAVG: 337000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337000 0 0 0 0 0 0 0 0 0 TIMING: 337000 CPU: 6450.63, 0.019104/step Wall: 6480.52, 0.0193198/step, 0.885493 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 337000 3722.1840 6105.4118 5180.3518 1266.5073 -48.5066 -1787.4325 0.0000 11389.4574 7094.0515 32922.0248 294.9834 25827.9732 32985.7212 299.2988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 337000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 337000 WRITING COORDINATES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 337100 0 0 0 0 0 0 0 0 0 GPRESSURE: 337100 0 0 0 0 0 0 0 0 0 PRESSAVG: 337100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337100 0 0 0 0 0 0 0 0 0 ENERGY: 337100 3694.4185 6102.2909 5221.6364 1199.0860 -48.7214 -1825.4273 0.0000 11381.2543 7216.3408 32940.8782 300.0684 25724.5374 33000.0775 300.6850 PRESSURE: 337200 0 0 0 0 0 0 0 0 0 GPRESSURE: 337200 0 0 0 0 0 0 0 0 0 PRESSAVG: 337200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337200 0 0 0 0 0 0 0 0 0 ENERGY: 337200 3650.3458 6038.7648 5227.2963 1202.3860 -48.0071 -1779.7851 0.0000 11384.0907 7294.4936 32969.5849 303.3181 25675.0914 33031.4263 300.9347 PRESSURE: 337300 0 0 0 0 0 0 0 0 0 GPRESSURE: 337300 0 0 0 0 0 0 0 0 0 PRESSAVG: 337300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337300 0 0 0 0 0 0 0 0 0 ENERGY: 337300 3773.5213 6054.2055 5207.3671 1246.1853 -48.5883 -1762.4682 0.0000 11380.4022 7212.9196 33063.5446 299.9261 25850.6250 33123.8855 300.4516 PRESSURE: 337400 0 0 0 0 0 0 0 0 0 GPRESSURE: 337400 0 0 0 0 0 0 0 0 0 PRESSAVG: 337400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337400 0 0 0 0 0 0 0 0 0 ENERGY: 337400 3796.1758 6089.4084 5171.8692 1187.5087 -48.7385 -1789.0393 0.0000 11391.2562 7239.2123 33037.6528 301.0194 25798.4406 33108.6269 300.7731 PRESSURE: 337500 0 0 0 0 0 0 0 0 0 GPRESSURE: 337500 0 0 0 0 0 0 0 0 0 PRESSAVG: 337500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337500 0 0 0 0 0 0 0 0 0 ENERGY: 337500 3771.3968 6138.9266 5171.0899 1193.2861 -47.5703 -1771.5917 0.0000 11385.2408 7217.4444 33058.2225 300.1143 25840.7781 33123.5808 301.0634 PRESSURE: 337600 0 0 0 0 0 0 0 0 0 GPRESSURE: 337600 0 0 0 0 0 0 0 0 0 PRESSAVG: 337600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337600 0 0 0 0 0 0 0 0 0 ENERGY: 337600 3738.5485 6016.0718 5165.2321 1251.2117 -47.1094 -1722.3534 0.0000 11383.4886 7268.3005 33053.3903 302.2290 25785.0899 33116.9461 301.7535 PRESSURE: 337700 0 0 0 0 0 0 0 0 0 GPRESSURE: 337700 0 0 0 0 0 0 0 0 0 PRESSAVG: 337700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337700 0 0 0 0 0 0 0 0 0 ENERGY: 337700 3724.2712 6122.3900 5213.2557 1271.3482 -46.4083 -1850.0614 0.0000 11392.6955 7187.2076 33014.6987 298.8570 25827.4911 33074.7360 300.6360 PRESSURE: 337800 0 0 0 0 0 0 0 0 0 GPRESSURE: 337800 0 0 0 0 0 0 0 0 0 PRESSAVG: 337800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337800 0 0 0 0 0 0 0 0 0 ENERGY: 337800 3777.1743 6135.4894 5153.2416 1202.1466 -46.6300 -1801.8983 0.0000 11388.7086 7190.6860 32998.9181 299.0016 25808.2321 33058.1432 301.5155 PRESSURE: 337900 0 0 0 0 0 0 0 0 0 GPRESSURE: 337900 0 0 0 0 0 0 0 0 0 PRESSAVG: 337900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337900 0 0 0 0 0 0 0 0 0 ENERGY: 337900 3801.8206 6056.4707 5147.6254 1249.9629 -45.8361 -1757.2846 0.0000 11385.7819 7128.1371 32966.6780 296.4007 25838.5409 33023.5861 300.0875 PRESSURE: 338000 0 0 0 0 0 0 0 0 0 GPRESSURE: 338000 0 0 0 0 0 0 0 0 0 PRESSAVG: 338000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338000 0 0 0 0 0 0 0 0 0 TIMING: 338000 CPU: 6469.73, 0.0190945/step Wall: 6499.68, 0.0191644/step, 0.873047 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 338000 3765.2310 5974.9112 5165.1887 1252.6717 -45.4909 -1765.0285 0.0000 11379.6011 7183.6436 32910.7278 298.7088 25727.0843 32971.7773 298.6953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 338000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 338000 WRITING COORDINATES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 338100 0 0 0 0 0 0 0 0 0 GPRESSURE: 338100 0 0 0 0 0 0 0 0 0 PRESSAVG: 338100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338100 0 0 0 0 0 0 0 0 0 ENERGY: 338100 3769.7327 6094.4335 5124.7222 1281.2246 -45.9180 -1784.5019 0.0000 11379.1504 7078.7091 32897.5526 294.3454 25818.8435 32951.0289 297.3720 PRESSURE: 338200 0 0 0 0 0 0 0 0 0 GPRESSURE: 338200 0 0 0 0 0 0 0 0 0 PRESSAVG: 338200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338200 0 0 0 0 0 0 0 0 0 ENERGY: 338200 3757.4421 6045.0785 5171.8704 1240.2924 -45.2623 -1787.9046 0.0000 11388.7954 7086.1391 32856.4511 294.6544 25770.3119 32911.6998 298.2580 PRESSURE: 338300 0 0 0 0 0 0 0 0 0 GPRESSURE: 338300 0 0 0 0 0 0 0 0 0 PRESSAVG: 338300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338300 0 0 0 0 0 0 0 0 0 ENERGY: 338300 3747.5533 6094.4032 5107.4366 1221.1414 -45.6077 -1828.2735 0.0000 11386.9013 7163.8101 32847.3647 297.8841 25683.5546 32906.9271 298.1115 PRESSURE: 338400 0 0 0 0 0 0 0 0 0 GPRESSURE: 338400 0 0 0 0 0 0 0 0 0 PRESSAVG: 338400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338400 0 0 0 0 0 0 0 0 0 ENERGY: 338400 3843.1278 6053.7485 5177.7145 1215.7569 -46.1243 -1889.9800 0.0000 11398.9803 7111.7945 32865.0181 295.7212 25753.2236 32922.7891 297.9799 PRESSURE: 338500 0 0 0 0 0 0 0 0 0 GPRESSURE: 338500 0 0 0 0 0 0 0 0 0 PRESSAVG: 338500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338500 0 0 0 0 0 0 0 0 0 ENERGY: 338500 3741.3569 6005.1788 5159.8578 1212.8180 -44.7128 -1757.7794 0.0000 11396.1063 7147.1666 32859.9922 297.1920 25712.8256 32923.2584 298.3922 PRESSURE: 338600 0 0 0 0 0 0 0 0 0 GPRESSURE: 338600 0 0 0 0 0 0 0 0 0 PRESSAVG: 338600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338600 0 0 0 0 0 0 0 0 0 ENERGY: 338600 3751.2198 6081.8003 5173.6352 1201.3791 -44.3734 -1792.7901 0.0000 11379.2302 7178.9155 32929.0166 298.5122 25750.1010 32990.6268 298.7778 PRESSURE: 338700 0 0 0 0 0 0 0 0 0 GPRESSURE: 338700 0 0 0 0 0 0 0 0 0 PRESSAVG: 338700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338700 0 0 0 0 0 0 0 0 0 ENERGY: 338700 3757.8493 6091.8491 5146.5361 1223.6299 -46.4954 -1782.2113 0.0000 11375.9360 7248.8414 33015.9351 301.4198 25767.0936 33068.2278 300.7562 PRESSURE: 338800 0 0 0 0 0 0 0 0 0 GPRESSURE: 338800 0 0 0 0 0 0 0 0 0 PRESSAVG: 338800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338800 0 0 0 0 0 0 0 0 0 ENERGY: 338800 3770.5377 6055.8748 5152.7027 1262.4490 -46.6328 -1784.5065 0.0000 11375.7037 7280.1787 33066.3072 302.7229 25786.1285 33130.6766 302.1531 PRESSURE: 338900 0 0 0 0 0 0 0 0 0 GPRESSURE: 338900 0 0 0 0 0 0 0 0 0 PRESSAVG: 338900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338900 0 0 0 0 0 0 0 0 0 ENERGY: 338900 3873.6712 6086.2707 5147.8150 1224.2842 -46.0481 -1849.8129 0.0000 11370.7212 7199.6583 33006.5597 299.3747 25806.9014 33070.6459 302.4792 PRESSURE: 339000 0 0 0 0 0 0 0 0 0 GPRESSURE: 339000 0 0 0 0 0 0 0 0 0 PRESSAVG: 339000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339000 0 0 0 0 0 0 0 0 0 TIMING: 339000 CPU: 6488.85, 0.0191171/step Wall: 6518.92, 0.0192426/step, 0.871262 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 339000 3704.6212 6083.0491 5107.7491 1221.6104 -44.5305 -1738.2227 0.0000 11366.4438 7280.0559 32980.7762 302.7178 25700.7204 33043.8122 301.5068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 339000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 339000 WRITING COORDINATES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 339100 0 0 0 0 0 0 0 0 0 GPRESSURE: 339100 0 0 0 0 0 0 0 0 0 PRESSAVG: 339100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339100 0 0 0 0 0 0 0 0 0 ENERGY: 339100 3767.7831 6108.8141 5157.1331 1204.5761 -43.9163 -1833.9742 0.0000 11368.6975 7209.2961 32938.4095 299.7755 25729.1134 32998.4149 300.4262 PRESSURE: 339200 0 0 0 0 0 0 0 0 0 GPRESSURE: 339200 0 0 0 0 0 0 0 0 0 PRESSAVG: 339200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339200 0 0 0 0 0 0 0 0 0 ENERGY: 339200 3753.0033 6096.4128 5179.2475 1212.4186 -44.4684 -1759.3238 0.0000 11366.8864 7145.1676 32949.3442 297.1089 25804.1765 33009.3698 298.8059 PRESSURE: 339300 0 0 0 0 0 0 0 0 0 GPRESSURE: 339300 0 0 0 0 0 0 0 0 0 PRESSAVG: 339300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339300 0 0 0 0 0 0 0 0 0 ENERGY: 339300 3736.4371 6067.6964 5196.6657 1236.5572 -44.2140 -1795.1927 0.0000 11374.1214 7228.6798 33000.7510 300.5815 25772.0712 33066.8748 300.8168 PRESSURE: 339400 0 0 0 0 0 0 0 0 0 GPRESSURE: 339400 0 0 0 0 0 0 0 0 0 PRESSAVG: 339400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339400 0 0 0 0 0 0 0 0 0 ENERGY: 339400 3696.3981 6084.2047 5232.1082 1242.4860 -42.4123 -1741.1938 0.0000 11375.0007 7174.7122 33021.3037 298.3374 25846.5915 33078.7167 301.0277 PRESSURE: 339500 0 0 0 0 0 0 0 0 0 GPRESSURE: 339500 0 0 0 0 0 0 0 0 0 PRESSAVG: 339500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339500 0 0 0 0 0 0 0 0 0 ENERGY: 339500 3792.3634 6041.4013 5171.3385 1236.6223 -44.7774 -1814.3348 0.0000 11383.2123 7294.8605 33060.6861 303.3334 25765.8256 33122.8663 301.4670 PRESSURE: 339600 0 0 0 0 0 0 0 0 0 GPRESSURE: 339600 0 0 0 0 0 0 0 0 0 PRESSAVG: 339600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339600 0 0 0 0 0 0 0 0 0 ENERGY: 339600 3763.2822 6157.1213 5130.2071 1200.0881 -44.7843 -1832.3944 0.0000 11385.3307 7255.1159 33013.9666 301.6807 25758.8507 33075.6292 301.7416 PRESSURE: 339700 0 0 0 0 0 0 0 0 0 GPRESSURE: 339700 0 0 0 0 0 0 0 0 0 PRESSAVG: 339700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339700 0 0 0 0 0 0 0 0 0 ENERGY: 339700 3768.9249 6081.3312 5155.7374 1233.9296 -46.4333 -1736.6223 0.0000 11381.0046 7108.2494 32946.1216 295.5738 25837.8722 33003.4160 300.5140 PRESSURE: 339800 0 0 0 0 0 0 0 0 0 GPRESSURE: 339800 0 0 0 0 0 0 0 0 0 PRESSAVG: 339800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339800 0 0 0 0 0 0 0 0 0 ENERGY: 339800 3791.5562 6092.2480 5150.1177 1216.9930 -48.1621 -1826.2005 0.0000 11384.0695 7194.8615 32955.4833 299.1753 25760.6218 33016.7993 299.4883 PRESSURE: 339900 0 0 0 0 0 0 0 0 0 GPRESSURE: 339900 0 0 0 0 0 0 0 0 0 PRESSAVG: 339900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339900 0 0 0 0 0 0 0 0 0 ENERGY: 339900 3765.5258 6088.8733 5160.5953 1227.5880 -46.1823 -1725.3778 0.0000 11376.5728 7176.8275 33024.4226 298.4254 25847.5951 33087.9819 300.9474 PRESSURE: 340000 0 0 0 0 0 0 0 0 0 GPRESSURE: 340000 0 0 0 0 0 0 0 0 0 PRESSAVG: 340000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340000 0 0 0 0 0 0 0 0 0 TIMING: 340000 CPU: 6507.93, 0.0190859/step Wall: 6538.12, 0.0191927/step, 0.863673 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340000 3779.7646 6158.3361 5147.7658 1212.9419 -45.4401 -1795.5954 0.0000 11381.4196 7211.2179 33050.4102 299.8554 25839.1923 33110.6080 301.2758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 340100 0 0 0 0 0 0 0 0 0 GPRESSURE: 340100 0 0 0 0 0 0 0 0 0 PRESSAVG: 340100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340100 0 0 0 0 0 0 0 0 0 ENERGY: 340100 3732.1285 6076.5465 5124.7352 1242.7840 -46.3897 -1768.2597 0.0000 11381.6712 7193.4935 32936.7096 299.1184 25743.2161 32999.7851 300.3051 PRESSURE: 340200 0 0 0 0 0 0 0 0 0 GPRESSURE: 340200 0 0 0 0 0 0 0 0 0 PRESSAVG: 340200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340200 0 0 0 0 0 0 0 0 0 ENERGY: 340200 3649.0933 6091.0203 5184.6314 1251.8406 -45.1902 -1752.3143 0.0000 11376.7915 7174.5545 32930.4271 298.3309 25755.8726 32992.1664 298.1816 LDB: ============= START OF LOAD BALANCING ============== 6543.97 LDB: ============== END OF LOAD BALANCING =============== 6543.97 LDB: =============== DONE WITH MIGRATION ================ 6543.97 PRESSURE: 340300 0 0 0 0 0 0 0 0 0 GPRESSURE: 340300 0 0 0 0 0 0 0 0 0 PRESSAVG: 340300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340300 0 0 0 0 0 0 0 0 0 ENERGY: 340300 3703.5868 6063.7903 5172.8311 1254.3607 -44.5692 -1757.3731 0.0000 11375.6570 7258.8591 33027.1427 301.8364 25768.2836 33090.3341 300.3815 LDB: ============= START OF LOAD BALANCING ============== 6545.9 LDB: ============== END OF LOAD BALANCING =============== 6545.9 LDB: =============== DONE WITH MIGRATION ================ 6545.9 PRESSURE: 340400 0 0 0 0 0 0 0 0 0 GPRESSURE: 340400 0 0 0 0 0 0 0 0 0 PRESSAVG: 340400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340400 0 0 0 0 0 0 0 0 0 ENERGY: 340400 3730.9956 6101.1453 5179.8650 1257.6622 -44.5578 -1758.3008 0.0000 11374.0812 7230.0943 33070.9850 300.6403 25840.8907 33130.1063 301.7309 PRESSURE: 340500 0 0 0 0 0 0 0 0 0 GPRESSURE: 340500 0 0 0 0 0 0 0 0 0 PRESSAVG: 340500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340500 0 0 0 0 0 0 0 0 0 ENERGY: 340500 3690.4026 6109.9719 5159.8625 1212.9785 -46.1932 -1722.7879 0.0000 11384.6529 7124.6791 32913.5664 296.2570 25788.8873 32972.5059 299.5653 PRESSURE: 340600 0 0 0 0 0 0 0 0 0 GPRESSURE: 340600 0 0 0 0 0 0 0 0 0 PRESSAVG: 340600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340600 0 0 0 0 0 0 0 0 0 ENERGY: 340600 3777.3730 6052.6790 5162.3048 1198.4227 -46.2100 -1788.2955 0.0000 11390.3059 7101.7898 32848.3696 295.3052 25746.5797 32906.1658 297.4402 PRESSURE: 340700 0 0 0 0 0 0 0 0 0 GPRESSURE: 340700 0 0 0 0 0 0 0 0 0 PRESSAVG: 340700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340700 0 0 0 0 0 0 0 0 0 ENERGY: 340700 3673.1794 6042.8036 5147.0827 1200.2007 -45.7153 -1781.2426 0.0000 11393.0194 7181.6398 32810.9677 298.6255 25629.3279 32877.3394 296.0681 PRESSURE: 340800 0 0 0 0 0 0 0 0 0 GPRESSURE: 340800 0 0 0 0 0 0 0 0 0 PRESSAVG: 340800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340800 0 0 0 0 0 0 0 0 0 ENERGY: 340800 3699.3599 5919.8655 5161.0054 1225.8012 -46.6014 -1753.7997 0.0000 11400.4937 7133.0019 32739.1265 296.6030 25606.1246 32800.8800 295.3643 PRESSURE: 340900 0 0 0 0 0 0 0 0 0 GPRESSURE: 340900 0 0 0 0 0 0 0 0 0 PRESSAVG: 340900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340900 0 0 0 0 0 0 0 0 0 ENERGY: 340900 3718.7172 6009.1580 5139.0857 1216.5635 -46.6027 -1799.1486 0.0000 11392.0178 7226.9154 32856.7063 300.5081 25629.7909 32920.0363 296.5725 PRESSURE: 341000 0 0 0 0 0 0 0 0 0 GPRESSURE: 341000 0 0 0 0 0 0 0 0 0 PRESSAVG: 341000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341000 0 0 0 0 0 0 0 0 0 TIMING: 341000 CPU: 6526.98, 0.0190462/step Wall: 6557.24, 0.0191188/step, 0.855035 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 341000 3705.4510 6098.3029 5189.4291 1256.4688 -46.9780 -1822.8406 0.0000 11385.9590 7152.9896 32918.7819 297.4342 25765.7923 32983.2498 297.9237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 341000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 341000 WRITING COORDINATES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 341100 0 0 0 0 0 0 0 0 0 GPRESSURE: 341100 0 0 0 0 0 0 0 0 0 PRESSAVG: 341100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341100 0 0 0 0 0 0 0 0 0 ENERGY: 341100 3735.1080 6029.9005 5238.3701 1215.1268 -45.7277 -1781.9173 0.0000 11387.2973 7130.7223 32908.8801 296.5082 25778.1578 32967.0823 297.6083 PRESSURE: 341200 0 0 0 0 0 0 0 0 0 GPRESSURE: 341200 0 0 0 0 0 0 0 0 0 PRESSAVG: 341200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341200 0 0 0 0 0 0 0 0 0 ENERGY: 341200 3772.0824 6078.8721 5157.2691 1217.1503 -47.8435 -1793.8812 0.0000 11397.5696 7173.8890 32955.1077 298.3032 25781.2188 33014.1074 298.5895 PRESSURE: 341300 0 0 0 0 0 0 0 0 0 GPRESSURE: 341300 0 0 0 0 0 0 0 0 0 PRESSAVG: 341300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341300 0 0 0 0 0 0 0 0 0 ENERGY: 341300 3788.5563 6092.2004 5141.3538 1164.8335 -44.6774 -1756.3271 0.0000 11394.9028 7160.3151 32941.1575 297.7388 25780.8424 33000.5312 299.1559 PRESSURE: 341400 0 0 0 0 0 0 0 0 0 GPRESSURE: 341400 0 0 0 0 0 0 0 0 0 PRESSAVG: 341400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341400 0 0 0 0 0 0 0 0 0 ENERGY: 341400 3793.4620 5994.4933 5205.2276 1208.9238 -45.6631 -1802.6509 0.0000 11400.3606 7189.7702 32943.9235 298.9636 25754.1533 32998.8335 299.1099 PRESSURE: 341500 0 0 0 0 0 0 0 0 0 GPRESSURE: 341500 0 0 0 0 0 0 0 0 0 PRESSAVG: 341500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341500 0 0 0 0 0 0 0 0 0 ENERGY: 341500 3708.2060 6036.4796 5149.4184 1315.7235 -47.6015 -1818.3468 0.0000 11393.7670 7185.3247 32922.9710 298.7787 25737.6463 32985.4291 299.9926 PRESSURE: 341600 0 0 0 0 0 0 0 0 0 GPRESSURE: 341600 0 0 0 0 0 0 0 0 0 PRESSAVG: 341600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341600 0 0 0 0 0 0 0 0 0 ENERGY: 341600 3709.8614 6080.4987 5215.4806 1192.6618 -48.5777 -1826.1590 0.0000 11394.7850 7220.4372 32938.9880 300.2387 25718.5508 33003.3048 298.4551 PRESSURE: 341700 0 0 0 0 0 0 0 0 0 GPRESSURE: 341700 0 0 0 0 0 0 0 0 0 PRESSAVG: 341700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341700 0 0 0 0 0 0 0 0 0 ENERGY: 341700 3704.5234 6057.7286 5147.9119 1270.3915 -47.3579 -1821.3722 0.0000 11398.0202 7240.7701 32950.6158 301.0842 25709.8457 33012.7760 299.1113 PRESSURE: 341800 0 0 0 0 0 0 0 0 0 GPRESSURE: 341800 0 0 0 0 0 0 0 0 0 PRESSAVG: 341800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341800 0 0 0 0 0 0 0 0 0 ENERGY: 341800 3647.9123 6088.4002 5143.3898 1264.9504 -46.4862 -1797.1240 0.0000 11389.2632 7242.0171 32932.3226 301.1361 25690.3056 32993.3005 299.6925 PRESSURE: 341900 0 0 0 0 0 0 0 0 0 GPRESSURE: 341900 0 0 0 0 0 0 0 0 0 PRESSAVG: 341900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341900 0 0 0 0 0 0 0 0 0 ENERGY: 341900 3738.9658 6057.9305 5138.5744 1226.0721 -46.9015 -1757.7914 0.0000 11391.8903 7160.4501 32909.1903 297.7444 25748.7402 32964.6645 298.2822 PRESSURE: 342000 0 0 0 0 0 0 0 0 0 GPRESSURE: 342000 0 0 0 0 0 0 0 0 0 PRESSAVG: 342000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342000 0 0 0 0 0 0 0 0 0 TIMING: 342000 CPU: 6546.05, 0.019071/step Wall: 6576.37, 0.0191348/step, 0.850435 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 342000 3670.2888 6015.0542 5177.1615 1219.4319 -48.0289 -1773.3932 0.0000 11392.3955 7194.7247 32847.6345 299.1696 25652.9098 32913.2683 298.4884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 342000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 342000 WRITING COORDINATES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 342100 0 0 0 0 0 0 0 0 0 GPRESSURE: 342100 0 0 0 0 0 0 0 0 0 PRESSAVG: 342100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342100 0 0 0 0 0 0 0 0 0 ENERGY: 342100 3749.0932 6041.6976 5150.2000 1208.0255 -49.0354 -1754.2154 0.0000 11396.9091 7228.4955 32971.1699 300.5738 25742.6745 33029.9931 299.2100 PRESSURE: 342200 0 0 0 0 0 0 0 0 0 GPRESSURE: 342200 0 0 0 0 0 0 0 0 0 PRESSAVG: 342200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342200 0 0 0 0 0 0 0 0 0 ENERGY: 342200 3773.5394 6059.1671 5157.4996 1265.0972 -48.1186 -1766.3272 0.0000 11394.4643 7165.7624 33001.0841 297.9653 25835.3217 33065.3229 299.4390 PRESSURE: 342300 0 0 0 0 0 0 0 0 0 GPRESSURE: 342300 0 0 0 0 0 0 0 0 0 PRESSAVG: 342300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342300 0 0 0 0 0 0 0 0 0 ENERGY: 342300 3709.5887 6188.7534 5150.2134 1218.1235 -48.8425 -1862.6399 0.0000 11403.6550 7255.7215 33014.5730 301.7059 25758.8515 33071.7026 301.0571 PRESSURE: 342400 0 0 0 0 0 0 0 0 0 GPRESSURE: 342400 0 0 0 0 0 0 0 0 0 PRESSAVG: 342400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342400 0 0 0 0 0 0 0 0 0 ENERGY: 342400 3700.4230 6016.0076 5158.6279 1263.7338 -46.2951 -1749.1402 0.0000 11396.0482 7155.3316 32894.7367 297.5315 25739.4052 32957.2337 299.4278 PRESSURE: 342500 0 0 0 0 0 0 0 0 0 GPRESSURE: 342500 0 0 0 0 0 0 0 0 0 PRESSAVG: 342500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342500 0 0 0 0 0 0 0 0 0 ENERGY: 342500 3725.5104 6002.8766 5118.5149 1241.9254 -46.9340 -1774.8491 0.0000 11400.2155 7234.6311 32901.8908 300.8290 25667.2597 32960.6314 298.6138 PRESSURE: 342600 0 0 0 0 0 0 0 0 0 GPRESSURE: 342600 0 0 0 0 0 0 0 0 0 PRESSAVG: 342600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342600 0 0 0 0 0 0 0 0 0 ENERGY: 342600 3743.3148 5953.7796 5126.0899 1253.0932 -46.0077 -1746.0656 0.0000 11392.9769 7256.7915 32933.9726 301.7504 25677.1811 33002.7124 298.4491 PRESSURE: 342700 0 0 0 0 0 0 0 0 0 GPRESSURE: 342700 0 0 0 0 0 0 0 0 0 PRESSAVG: 342700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342700 0 0 0 0 0 0 0 0 0 ENERGY: 342700 3766.0625 6061.6138 5173.4541 1243.1226 -46.6986 -1824.4800 0.0000 11393.8399 7171.2544 32938.1687 298.1936 25766.9143 32997.8533 299.9412 PRESSURE: 342800 0 0 0 0 0 0 0 0 0 GPRESSURE: 342800 0 0 0 0 0 0 0 0 0 PRESSAVG: 342800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342800 0 0 0 0 0 0 0 0 0 ENERGY: 342800 3759.3788 6095.8203 5144.4639 1197.5697 -46.7690 -1813.7407 0.0000 11394.9492 7182.5485 32914.2207 298.6633 25731.6722 32978.0220 298.8393 PRESSURE: 342900 0 0 0 0 0 0 0 0 0 GPRESSURE: 342900 0 0 0 0 0 0 0 0 0 PRESSAVG: 342900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342900 0 0 0 0 0 0 0 0 0 ENERGY: 342900 3774.9226 6005.8953 5172.8818 1274.5969 -44.7770 -1766.0482 0.0000 11394.5928 7254.3077 33066.3719 301.6471 25812.0642 33127.6147 299.9152 PRESSURE: 343000 0 0 0 0 0 0 0 0 0 GPRESSURE: 343000 0 0 0 0 0 0 0 0 0 PRESSAVG: 343000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343000 0 0 0 0 0 0 0 0 0 TIMING: 343000 CPU: 6565.1, 0.0190493/step Wall: 6595.51, 0.0191418/step, 0.84543 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 343000 3817.6187 6072.3630 5160.0445 1237.1547 -44.5365 -1808.7993 0.0000 11398.7090 7323.3422 33155.8962 304.5177 25832.5540 33219.9207 303.1571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 343000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 343000 WRITING COORDINATES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 343100 0 0 0 0 0 0 0 0 0 GPRESSURE: 343100 0 0 0 0 0 0 0 0 0 PRESSAVG: 343100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343100 0 0 0 0 0 0 0 0 0 ENERGY: 343100 3706.5251 6143.8679 5143.7627 1250.6112 -43.3965 -1795.6240 0.0000 11389.2470 7419.0566 33214.0500 308.4977 25794.9934 33285.1277 305.1446 PRESSURE: 343200 0 0 0 0 0 0 0 0 0 GPRESSURE: 343200 0 0 0 0 0 0 0 0 0 PRESSAVG: 343200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343200 0 0 0 0 0 0 0 0 0 ENERGY: 343200 3796.8909 6054.8813 5171.2623 1293.7345 -44.0890 -1801.9031 0.0000 11383.7781 7215.0765 33069.6315 300.0158 25854.5550 33122.0672 303.2374 PRESSURE: 343300 0 0 0 0 0 0 0 0 0 GPRESSURE: 343300 0 0 0 0 0 0 0 0 0 PRESSAVG: 343300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343300 0 0 0 0 0 0 0 0 0 ENERGY: 343300 3760.8362 6145.2948 5100.8088 1223.0377 -45.9037 -1797.7005 0.0000 11394.4918 7207.9498 32988.8149 299.7195 25780.8651 33046.8378 301.1203 PRESSURE: 343400 0 0 0 0 0 0 0 0 0 GPRESSURE: 343400 0 0 0 0 0 0 0 0 0 PRESSAVG: 343400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343400 0 0 0 0 0 0 0 0 0 ENERGY: 343400 3770.2163 6009.0462 5155.4675 1255.3140 -46.1615 -1809.9829 0.0000 11404.7720 7250.1105 32988.7821 301.4726 25738.6715 33060.7557 300.3171 PRESSURE: 343500 0 0 0 0 0 0 0 0 0 GPRESSURE: 343500 0 0 0 0 0 0 0 0 0 PRESSAVG: 343500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343500 0 0 0 0 0 0 0 0 0 ENERGY: 343500 3776.6445 6074.5614 5153.1693 1217.7117 -49.2405 -1809.0237 0.0000 11406.6276 7304.1735 33074.6239 303.7207 25770.4503 33138.7053 301.6631 PRESSURE: 343600 0 0 0 0 0 0 0 0 0 GPRESSURE: 343600 0 0 0 0 0 0 0 0 0 PRESSAVG: 343600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343600 0 0 0 0 0 0 0 0 0 ENERGY: 343600 3739.1035 6089.5972 5161.8925 1247.2729 -47.8495 -1765.8314 0.0000 11394.1070 7231.7211 33050.0133 300.7079 25818.2922 33114.3064 301.1380 PRESSURE: 343700 0 0 0 0 0 0 0 0 0 GPRESSURE: 343700 0 0 0 0 0 0 0 0 0 PRESSAVG: 343700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343700 0 0 0 0 0 0 0 0 0 ENERGY: 343700 3742.7034 6040.3677 5172.2368 1244.1588 -47.1971 -1785.3756 0.0000 11389.5310 7393.5428 33149.9679 307.4368 25756.4251 33217.8191 301.9980 PRESSURE: 343800 0 0 0 0 0 0 0 0 0 GPRESSURE: 343800 0 0 0 0 0 0 0 0 0 PRESSAVG: 343800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343800 0 0 0 0 0 0 0 0 0 ENERGY: 343800 3785.7708 6085.4629 5203.3423 1231.3416 -46.3662 -1813.6671 0.0000 11392.4706 7322.3285 33160.6833 304.4756 25838.3548 33229.8817 303.4267 PRESSURE: 343900 0 0 0 0 0 0 0 0 0 GPRESSURE: 343900 0 0 0 0 0 0 0 0 0 PRESSAVG: 343900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343900 0 0 0 0 0 0 0 0 0 ENERGY: 343900 3746.7999 6035.8093 5177.9068 1260.4228 -46.2336 -1781.4074 0.0000 11386.6817 7297.6833 33077.6629 303.4508 25779.9796 33145.4582 303.0146 PRESSURE: 344000 0 0 0 0 0 0 0 0 0 GPRESSURE: 344000 0 0 0 0 0 0 0 0 0 PRESSAVG: 344000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344000 0 0 0 0 0 0 0 0 0 TIMING: 344000 CPU: 6584.19, 0.019087/step Wall: 6614.69, 0.0191786/step, 0.841726 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 344000 3725.7716 6031.4569 5242.8857 1221.5696 -47.7333 -1721.9325 0.0000 11388.2696 7170.0603 33010.3479 298.1440 25840.2877 33078.6002 301.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 344000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 344000 WRITING COORDINATES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 344100 0 0 0 0 0 0 0 0 0 GPRESSURE: 344100 0 0 0 0 0 0 0 0 0 PRESSAVG: 344100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344100 0 0 0 0 0 0 0 0 0 ENERGY: 344100 3721.2679 6005.7433 5163.7656 1246.0792 -45.8730 -1758.9588 0.0000 11386.7711 7262.4836 32981.2790 301.9871 25718.7954 33047.7139 299.8205 PRESSURE: 344200 0 0 0 0 0 0 0 0 0 GPRESSURE: 344200 0 0 0 0 0 0 0 0 0 PRESSAVG: 344200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344200 0 0 0 0 0 0 0 0 0 ENERGY: 344200 3748.5588 6083.3938 5169.8966 1256.4476 -46.1062 -1761.1570 0.0000 11387.3145 7140.2598 32978.6079 296.9048 25838.3481 33035.9215 300.1114 LDB: ============= START OF LOAD BALANCING ============== 6620.57 LDB: ============== END OF LOAD BALANCING =============== 6620.58 LDB: =============== DONE WITH MIGRATION ================ 6620.58 PRESSURE: 344300 0 0 0 0 0 0 0 0 0 GPRESSURE: 344300 0 0 0 0 0 0 0 0 0 PRESSAVG: 344300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344300 0 0 0 0 0 0 0 0 0 ENERGY: 344300 3712.1219 5925.1870 5184.4987 1219.2945 -43.9431 -1732.0408 0.0000 11385.5288 7293.9556 32944.6026 303.2958 25650.6470 33005.4134 300.0525 LDB: ============= START OF LOAD BALANCING ============== 6622.51 LDB: ============== END OF LOAD BALANCING =============== 6622.51 LDB: =============== DONE WITH MIGRATION ================ 6622.51 PRESSURE: 344400 0 0 0 0 0 0 0 0 0 GPRESSURE: 344400 0 0 0 0 0 0 0 0 0 PRESSAVG: 344400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344400 0 0 0 0 0 0 0 0 0 ENERGY: 344400 3801.6826 6131.3579 5123.8672 1214.7286 -44.4021 -1850.4638 0.0000 11385.3817 7174.8157 32936.9678 298.3417 25762.1521 33000.5686 299.1067 PRESSURE: 344500 0 0 0 0 0 0 0 0 0 GPRESSURE: 344500 0 0 0 0 0 0 0 0 0 PRESSAVG: 344500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344500 0 0 0 0 0 0 0 0 0 ENERGY: 344500 3736.2083 6126.1933 5127.9137 1185.1212 -47.5436 -1819.9608 0.0000 11381.6740 7238.7689 32928.3752 301.0010 25689.6062 32996.2292 300.1621 PRESSURE: 344600 0 0 0 0 0 0 0 0 0 GPRESSURE: 344600 0 0 0 0 0 0 0 0 0 PRESSAVG: 344600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344600 0 0 0 0 0 0 0 0 0 ENERGY: 344600 3732.5027 6135.2750 5138.6446 1228.3335 -45.5292 -1734.2541 0.0000 11383.6441 7148.3832 32986.9997 297.2426 25838.6165 33047.7870 299.3630 PRESSURE: 344700 0 0 0 0 0 0 0 0 0 GPRESSURE: 344700 0 0 0 0 0 0 0 0 0 PRESSAVG: 344700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344700 0 0 0 0 0 0 0 0 0 ENERGY: 344700 3704.5802 6030.1816 5088.1827 1209.0751 -45.4299 -1745.4357 0.0000 11381.4613 7314.6858 32937.3010 304.1578 25622.6152 33003.2989 301.0677 PRESSURE: 344800 0 0 0 0 0 0 0 0 0 GPRESSURE: 344800 0 0 0 0 0 0 0 0 0 PRESSAVG: 344800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344800 0 0 0 0 0 0 0 0 0 ENERGY: 344800 3818.7655 6122.5988 5097.1522 1257.9665 -45.5863 -1754.7187 0.0000 11380.5286 7103.6213 32980.3280 295.3813 25876.7066 33043.4819 299.4635 PRESSURE: 344900 0 0 0 0 0 0 0 0 0 GPRESSURE: 344900 0 0 0 0 0 0 0 0 0 PRESSAVG: 344900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344900 0 0 0 0 0 0 0 0 0 ENERGY: 344900 3784.3734 6064.2075 5138.7859 1234.2385 -44.2905 -1821.2487 0.0000 11372.2643 7144.5701 32872.9004 297.0841 25728.3304 32941.6475 298.2642 PRESSURE: 345000 0 0 0 0 0 0 0 0 0 GPRESSURE: 345000 0 0 0 0 0 0 0 0 0 PRESSAVG: 345000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345000 0 0 0 0 0 0 0 0 0 TIMING: 345000 CPU: 6603.29, 0.0191051/step Wall: 6633.86, 0.0191729/step, 0.83615 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 345000 3735.0553 6108.1275 5131.4595 1203.3155 -44.4030 -1743.7625 0.0000 11373.1668 7212.2511 32975.2102 299.8984 25762.9591 33041.7025 299.6730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 345100 0 0 0 0 0 0 0 0 0 GPRESSURE: 345100 0 0 0 0 0 0 0 0 0 PRESSAVG: 345100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345100 0 0 0 0 0 0 0 0 0 ENERGY: 345100 3784.5013 6061.5037 5152.0471 1237.0225 -45.6859 -1832.7294 0.0000 11377.5033 7225.6616 32959.8240 300.4560 25734.1625 33019.7770 300.6636 PRESSURE: 345200 0 0 0 0 0 0 0 0 0 GPRESSURE: 345200 0 0 0 0 0 0 0 0 0 PRESSAVG: 345200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345200 0 0 0 0 0 0 0 0 0 ENERGY: 345200 3700.7735 6032.8787 5168.2571 1272.1304 -43.6070 -1776.5456 0.0000 11375.6505 7173.5046 32903.0422 298.2872 25729.5376 32965.1188 299.0893 PRESSURE: 345300 0 0 0 0 0 0 0 0 0 GPRESSURE: 345300 0 0 0 0 0 0 0 0 0 PRESSAVG: 345300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345300 0 0 0 0 0 0 0 0 0 ENERGY: 345300 3728.9724 6034.7297 5121.9956 1218.8121 -44.8797 -1789.1385 0.0000 11380.1704 7191.2756 32841.9377 299.0262 25650.6621 32905.1729 297.9369 PRESSURE: 345400 0 0 0 0 0 0 0 0 0 GPRESSURE: 345400 0 0 0 0 0 0 0 0 0 PRESSAVG: 345400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345400 0 0 0 0 0 0 0 0 0 ENERGY: 345400 3690.1695 6065.5477 5193.3435 1206.6035 -45.9477 -1782.9501 0.0000 11388.4719 7118.2281 32833.4663 295.9887 25715.2383 32892.1145 297.2932 PRESSURE: 345500 0 0 0 0 0 0 0 0 0 GPRESSURE: 345500 0 0 0 0 0 0 0 0 0 PRESSAVG: 345500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345500 0 0 0 0 0 0 0 0 0 ENERGY: 345500 3691.5030 6174.3559 5163.4645 1207.4127 -44.9251 -1780.3145 0.0000 11391.0965 7083.9901 32886.5830 294.5650 25802.5930 32944.5621 296.8888 PRESSURE: 345600 0 0 0 0 0 0 0 0 0 GPRESSURE: 345600 0 0 0 0 0 0 0 0 0 PRESSAVG: 345600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345600 0 0 0 0 0 0 0 0 0 ENERGY: 345600 3629.0608 6063.1759 5153.4209 1239.4459 -44.9748 -1797.5437 0.0000 11389.7309 7253.7204 32886.0363 301.6227 25632.3159 32949.7057 298.6491 PRESSURE: 345700 0 0 0 0 0 0 0 0 0 GPRESSURE: 345700 0 0 0 0 0 0 0 0 0 PRESSAVG: 345700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345700 0 0 0 0 0 0 0 0 0 ENERGY: 345700 3776.4429 6056.4837 5122.1020 1213.0661 -46.2830 -1794.4694 0.0000 11393.9311 7141.8126 32863.0861 296.9694 25721.2735 32920.6827 298.6157 PRESSURE: 345800 0 0 0 0 0 0 0 0 0 GPRESSURE: 345800 0 0 0 0 0 0 0 0 0 PRESSAVG: 345800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345800 0 0 0 0 0 0 0 0 0 ENERGY: 345800 3719.8713 5985.7956 5163.2271 1267.7829 -45.0192 -1791.5076 0.0000 11389.1843 7151.8074 32841.1418 297.3850 25689.3344 32906.3992 298.4672 PRESSURE: 345900 0 0 0 0 0 0 0 0 0 GPRESSURE: 345900 0 0 0 0 0 0 0 0 0 PRESSAVG: 345900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345900 0 0 0 0 0 0 0 0 0 ENERGY: 345900 3710.4084 6058.3888 5168.9897 1186.1404 -46.2368 -1774.3137 0.0000 11381.6348 7158.3135 32843.3251 297.6555 25685.0116 32900.2243 298.1052 PRESSURE: 346000 0 0 0 0 0 0 0 0 0 GPRESSURE: 346000 0 0 0 0 0 0 0 0 0 PRESSAVG: 346000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346000 0 0 0 0 0 0 0 0 0 TIMING: 346000 CPU: 6622.38, 0.0190856/step Wall: 6653.01, 0.0191504/step, 0.829849 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 346000 3742.4455 6104.0189 5173.2607 1219.0128 -47.7473 -1798.6790 0.0000 11375.9635 7117.7349 32886.0100 295.9682 25768.2751 32945.3341 297.8089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 346000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 346000 WRITING COORDINATES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346100 0 0 0 0 0 0 0 0 0 GPRESSURE: 346100 0 0 0 0 0 0 0 0 0 PRESSAVG: 346100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346100 0 0 0 0 0 0 0 0 0 ENERGY: 346100 3755.1078 6086.8264 5131.9889 1190.9604 -48.1270 -1814.4821 0.0000 11370.8059 7218.9982 32892.0786 300.1789 25673.0804 32956.3601 298.9251 PRESSURE: 346200 0 0 0 0 0 0 0 0 0 GPRESSURE: 346200 0 0 0 0 0 0 0 0 0 PRESSAVG: 346200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346200 0 0 0 0 0 0 0 0 0 ENERGY: 346200 3804.4432 6088.8905 5147.4912 1224.4678 -46.1319 -1836.4710 0.0000 11370.4701 7155.7075 32908.8675 297.5472 25753.1600 32968.9556 298.3824 PRESSURE: 346300 0 0 0 0 0 0 0 0 0 GPRESSURE: 346300 0 0 0 0 0 0 0 0 0 PRESSAVG: 346300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346300 0 0 0 0 0 0 0 0 0 ENERGY: 346300 3723.7627 6057.7326 5175.5348 1217.7618 -46.6889 -1741.4666 0.0000 11374.7139 7179.8982 32941.2485 298.5531 25761.3504 32997.0659 298.7045 PRESSURE: 346400 0 0 0 0 0 0 0 0 0 GPRESSURE: 346400 0 0 0 0 0 0 0 0 0 PRESSAVG: 346400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346400 0 0 0 0 0 0 0 0 0 ENERGY: 346400 3709.0505 6147.6262 5182.5305 1232.3116 -46.9570 -1798.4791 0.0000 11374.9328 7212.5753 33013.5907 299.9118 25801.0154 33072.3898 300.1071 PRESSURE: 346500 0 0 0 0 0 0 0 0 0 GPRESSURE: 346500 0 0 0 0 0 0 0 0 0 PRESSAVG: 346500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346500 0 0 0 0 0 0 0 0 0 ENERGY: 346500 3673.5338 6141.2331 5164.2100 1193.5208 -47.2909 -1710.6288 0.0000 11373.4458 7273.1385 33061.1623 302.4302 25788.0239 33112.9919 301.4331 PRESSURE: 346600 0 0 0 0 0 0 0 0 0 GPRESSURE: 346600 0 0 0 0 0 0 0 0 0 PRESSAVG: 346600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346600 0 0 0 0 0 0 0 0 0 ENERGY: 346600 3724.3243 6085.6181 5137.7553 1256.1012 -47.0509 -1767.9860 0.0000 11375.9687 7311.8632 33076.5940 304.0404 25764.7308 33138.4065 302.0885 PRESSURE: 346700 0 0 0 0 0 0 0 0 0 GPRESSURE: 346700 0 0 0 0 0 0 0 0 0 PRESSAVG: 346700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346700 0 0 0 0 0 0 0 0 0 ENERGY: 346700 3703.5763 6086.6111 5155.1288 1226.6802 -47.1454 -1754.9060 0.0000 11384.0659 7191.1204 32945.1313 299.0197 25754.0109 33008.0529 300.7094 PRESSURE: 346800 0 0 0 0 0 0 0 0 0 GPRESSURE: 346800 0 0 0 0 0 0 0 0 0 PRESSAVG: 346800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346800 0 0 0 0 0 0 0 0 0 ENERGY: 346800 3726.8891 6048.6226 5181.3804 1252.6092 -46.6196 -1808.4556 0.0000 11376.5726 7277.2908 33008.2895 302.6028 25730.9987 33070.5059 300.3152 PRESSURE: 346900 0 0 0 0 0 0 0 0 0 GPRESSURE: 346900 0 0 0 0 0 0 0 0 0 PRESSAVG: 346900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346900 0 0 0 0 0 0 0 0 0 ENERGY: 346900 3751.9586 6053.9147 5189.5127 1243.2850 -47.4059 -1787.1666 0.0000 11369.7659 7218.9626 32992.8271 300.1774 25773.8645 33054.9017 301.7450 PRESSURE: 347000 0 0 0 0 0 0 0 0 0 GPRESSURE: 347000 0 0 0 0 0 0 0 0 0 PRESSAVG: 347000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347000 0 0 0 0 0 0 0 0 0 TIMING: 347000 CPU: 6641.49, 0.0191124/step Wall: 6672.28, 0.0192607/step, 0.829282 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 347000 3678.2339 6042.2131 5182.1039 1251.8124 -47.7566 -1765.7448 0.0000 11366.4256 7296.5679 33003.8554 303.4044 25707.2875 33060.5750 302.2321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 347000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 347000 WRITING COORDINATES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 347100 0 0 0 0 0 0 0 0 0 GPRESSURE: 347100 0 0 0 0 0 0 0 0 0 PRESSAVG: 347100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347100 0 0 0 0 0 0 0 0 0 ENERGY: 347100 3739.7342 6043.4849 5174.3583 1215.4278 -46.2915 -1775.5080 0.0000 11379.9901 7184.6923 32915.8880 298.7524 25731.1957 32977.2181 299.7234 PRESSURE: 347200 0 0 0 0 0 0 0 0 0 GPRESSURE: 347200 0 0 0 0 0 0 0 0 0 PRESSAVG: 347200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347200 0 0 0 0 0 0 0 0 0 ENERGY: 347200 3692.0775 6105.5658 5172.1206 1241.5690 -46.2717 -1759.2125 0.0000 11392.8605 7144.6925 32943.4017 297.0891 25798.7091 33009.3366 300.0300 PRESSURE: 347300 0 0 0 0 0 0 0 0 0 GPRESSURE: 347300 0 0 0 0 0 0 0 0 0 PRESSAVG: 347300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347300 0 0 0 0 0 0 0 0 0 ENERGY: 347300 3689.9974 6046.3930 5232.7137 1241.4359 -45.0243 -1803.9060 0.0000 11378.7637 7185.3260 32925.6993 298.7788 25740.3733 32990.8977 299.2910 PRESSURE: 347400 0 0 0 0 0 0 0 0 0 GPRESSURE: 347400 0 0 0 0 0 0 0 0 0 PRESSAVG: 347400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347400 0 0 0 0 0 0 0 0 0 ENERGY: 347400 3712.3148 6027.4831 5225.9261 1235.3233 -45.3267 -1787.3125 0.0000 11380.2580 7154.8684 32903.5345 297.5123 25748.6661 32963.3695 299.5504 PRESSURE: 347500 0 0 0 0 0 0 0 0 0 GPRESSURE: 347500 0 0 0 0 0 0 0 0 0 PRESSAVG: 347500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347500 0 0 0 0 0 0 0 0 0 ENERGY: 347500 3717.8102 5939.7011 5197.9294 1288.6066 -46.4171 -1762.7316 0.0000 11374.8249 7145.9851 32855.7086 297.1429 25709.7235 32921.3504 299.4984 PRESSURE: 347600 0 0 0 0 0 0 0 0 0 GPRESSURE: 347600 0 0 0 0 0 0 0 0 0 PRESSAVG: 347600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347600 0 0 0 0 0 0 0 0 0 ENERGY: 347600 3715.7264 6167.6329 5177.4500 1188.8396 -47.1567 -1811.5212 0.0000 11382.5567 7127.3303 32900.8581 296.3672 25773.5278 32961.6281 299.4539 PRESSURE: 347700 0 0 0 0 0 0 0 0 0 GPRESSURE: 347700 0 0 0 0 0 0 0 0 0 PRESSAVG: 347700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347700 0 0 0 0 0 0 0 0 0 ENERGY: 347700 3699.8840 6120.0386 5175.1153 1209.9210 -46.6300 -1774.8527 0.0000 11380.3703 7262.5146 33026.3611 301.9884 25763.8465 33087.9978 300.2273 PRESSURE: 347800 0 0 0 0 0 0 0 0 0 GPRESSURE: 347800 0 0 0 0 0 0 0 0 0 PRESSAVG: 347800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347800 0 0 0 0 0 0 0 0 0 ENERGY: 347800 3729.5078 6079.4180 5163.3319 1238.0895 -44.9343 -1817.2361 0.0000 11378.7400 7284.0356 33010.9522 302.8833 25726.9166 33076.1138 300.6609 PRESSURE: 347900 0 0 0 0 0 0 0 0 0 GPRESSURE: 347900 0 0 0 0 0 0 0 0 0 PRESSAVG: 347900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347900 0 0 0 0 0 0 0 0 0 ENERGY: 347900 3770.8281 6045.1615 5146.3837 1218.1699 -45.8099 -1697.9694 0.0000 11374.0868 7198.9274 33009.7781 299.3443 25810.8508 33073.2943 300.1210 PRESSURE: 348000 0 0 0 0 0 0 0 0 0 GPRESSURE: 348000 0 0 0 0 0 0 0 0 0 PRESSAVG: 348000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348000 0 0 0 0 0 0 0 0 0 TIMING: 348000 CPU: 6660.56, 0.0190742/step Wall: 6691.42, 0.0191444/step, 0.818956 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 348000 3729.9735 6126.8922 5174.9841 1200.0918 -45.7020 -1772.9825 0.0000 11369.5817 7271.6225 33054.4613 302.3671 25782.8388 33121.4687 301.4203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 348000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 348000 WRITING COORDINATES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 348100 0 0 0 0 0 0 0 0 0 GPRESSURE: 348100 0 0 0 0 0 0 0 0 0 PRESSAVG: 348100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348100 0 0 0 0 0 0 0 0 0 ENERGY: 348100 3733.9516 6109.6950 5141.5598 1203.4323 -45.0445 -1784.7930 0.0000 11381.5353 7279.8635 33020.1999 302.7098 25740.3364 33074.0080 300.8904 PRESSURE: 348200 0 0 0 0 0 0 0 0 0 GPRESSURE: 348200 0 0 0 0 0 0 0 0 0 PRESSAVG: 348200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348200 0 0 0 0 0 0 0 0 0 ENERGY: 348200 3720.3552 6051.7925 5167.2174 1244.5741 -45.4085 -1820.2455 0.0000 11389.4077 7209.3723 32917.0652 299.7786 25707.6929 32975.4790 300.1577 LDB: ============= START OF LOAD BALANCING ============== 6697.29 LDB: ============== END OF LOAD BALANCING =============== 6697.3 LDB: =============== DONE WITH MIGRATION ================ 6697.3 PRESSURE: 348300 0 0 0 0 0 0 0 0 0 GPRESSURE: 348300 0 0 0 0 0 0 0 0 0 PRESSAVG: 348300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348300 0 0 0 0 0 0 0 0 0 ENERGY: 348300 3684.5690 5990.8166 5176.9978 1247.1842 -46.5204 -1780.3322 0.0000 11394.9254 7282.1886 32949.8290 302.8065 25667.6403 33013.4933 298.9772 LDB: ============= START OF LOAD BALANCING ============== 6699.23 LDB: ============== END OF LOAD BALANCING =============== 6699.23 LDB: =============== DONE WITH MIGRATION ================ 6699.23 PRESSURE: 348400 0 0 0 0 0 0 0 0 0 GPRESSURE: 348400 0 0 0 0 0 0 0 0 0 PRESSAVG: 348400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348400 0 0 0 0 0 0 0 0 0 ENERGY: 348400 3607.4419 6026.9787 5159.5185 1254.3101 -45.9443 -1690.4008 0.0000 11396.2558 7152.1043 32860.2642 297.3973 25708.1599 32920.1939 299.1930 PRESSURE: 348500 0 0 0 0 0 0 0 0 0 GPRESSURE: 348500 0 0 0 0 0 0 0 0 0 PRESSAVG: 348500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348500 0 0 0 0 0 0 0 0 0 ENERGY: 348500 3718.6273 6060.3751 5182.6335 1212.1847 -45.2756 -1798.0675 0.0000 11400.1117 7086.2366 32816.8258 294.6584 25730.5892 32878.7323 297.6783 PRESSURE: 348600 0 0 0 0 0 0 0 0 0 GPRESSURE: 348600 0 0 0 0 0 0 0 0 0 PRESSAVG: 348600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348600 0 0 0 0 0 0 0 0 0 ENERGY: 348600 3717.9948 6074.7425 5155.6523 1190.4224 -46.2525 -1751.8705 0.0000 11398.6924 7138.6332 32878.0147 296.8372 25739.3815 32939.0430 296.6322 PRESSURE: 348700 0 0 0 0 0 0 0 0 0 GPRESSURE: 348700 0 0 0 0 0 0 0 0 0 PRESSAVG: 348700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348700 0 0 0 0 0 0 0 0 0 ENERGY: 348700 3778.4462 5975.5640 5154.3175 1264.4407 -46.9665 -1792.6901 0.0000 11396.5021 7154.8246 32884.4385 297.5105 25729.6140 32947.1890 297.2977 PRESSURE: 348800 0 0 0 0 0 0 0 0 0 GPRESSURE: 348800 0 0 0 0 0 0 0 0 0 PRESSAVG: 348800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348800 0 0 0 0 0 0 0 0 0 ENERGY: 348800 3755.3902 6013.7123 5204.2451 1221.5030 -47.4925 -1803.1866 0.0000 11386.9243 7180.8684 32911.9642 298.5934 25731.0958 32978.6439 299.3516 PRESSURE: 348900 0 0 0 0 0 0 0 0 0 GPRESSURE: 348900 0 0 0 0 0 0 0 0 0 PRESSAVG: 348900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348900 0 0 0 0 0 0 0 0 0 ENERGY: 348900 3774.7657 6036.3995 5165.9012 1181.8672 -47.0892 -1786.1117 0.0000 11393.0637 7280.1334 32998.9298 302.7210 25718.7965 33059.7372 299.3929 PRESSURE: 349000 0 0 0 0 0 0 0 0 0 GPRESSURE: 349000 0 0 0 0 0 0 0 0 0 PRESSAVG: 349000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349000 0 0 0 0 0 0 0 0 0 TIMING: 349000 CPU: 6679.63, 0.0190642/step Wall: 6710.56, 0.0191392/step, 0.813416 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 349000 3726.0904 6057.0262 5168.6997 1266.6027 -47.1604 -1786.5695 0.0000 11389.1013 7262.0016 33035.7921 301.9671 25773.7905 33098.1088 300.7243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 349000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 349000 WRITING COORDINATES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 349100 0 0 0 0 0 0 0 0 0 GPRESSURE: 349100 0 0 0 0 0 0 0 0 0 PRESSAVG: 349100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349100 0 0 0 0 0 0 0 0 0 ENERGY: 349100 3806.4280 5956.1100 5209.8904 1229.5136 -46.2400 -1764.6878 0.0000 11389.2507 7241.3680 33021.6331 301.1091 25780.2651 33086.3627 300.9644 PRESSURE: 349200 0 0 0 0 0 0 0 0 0 GPRESSURE: 349200 0 0 0 0 0 0 0 0 0 PRESSAVG: 349200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349200 0 0 0 0 0 0 0 0 0 ENERGY: 349200 3717.9887 6095.4344 5129.8745 1266.5585 -46.0111 -1759.0845 0.0000 11389.2771 7190.3475 32984.3851 298.9876 25794.0376 33047.6845 300.3111 PRESSURE: 349300 0 0 0 0 0 0 0 0 0 GPRESSURE: 349300 0 0 0 0 0 0 0 0 0 PRESSAVG: 349300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349300 0 0 0 0 0 0 0 0 0 ENERGY: 349300 3676.3195 6112.6594 5122.8037 1224.1175 -46.4435 -1812.7721 0.0000 11389.1384 7203.7745 32869.5973 299.5459 25665.8229 32937.0212 299.7318 PRESSURE: 349400 0 0 0 0 0 0 0 0 0 GPRESSURE: 349400 0 0 0 0 0 0 0 0 0 PRESSAVG: 349400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349400 0 0 0 0 0 0 0 0 0 ENERGY: 349400 3692.5943 6039.5869 5081.0905 1237.4648 -46.6477 -1802.3035 0.0000 11389.1676 7183.6593 32774.6122 298.7095 25590.9529 32839.2984 297.4524 PRESSURE: 349500 0 0 0 0 0 0 0 0 0 GPRESSURE: 349500 0 0 0 0 0 0 0 0 0 PRESSAVG: 349500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349500 0 0 0 0 0 0 0 0 0 ENERGY: 349500 3664.5008 6112.5070 5143.6574 1280.2041 -46.2075 -1766.8371 0.0000 11383.7484 7163.9204 32935.4936 297.8887 25771.5732 32991.0868 298.1670 PRESSURE: 349600 0 0 0 0 0 0 0 0 0 GPRESSURE: 349600 0 0 0 0 0 0 0 0 0 PRESSAVG: 349600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349600 0 0 0 0 0 0 0 0 0 ENERGY: 349600 3680.4028 6043.8473 5158.7252 1249.5172 -44.6200 -1798.9640 0.0000 11383.2147 7233.7880 32905.9111 300.7939 25672.1232 32968.2258 299.0063 PRESSURE: 349700 0 0 0 0 0 0 0 0 0 GPRESSURE: 349700 0 0 0 0 0 0 0 0 0 PRESSAVG: 349700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349700 0 0 0 0 0 0 0 0 0 ENERGY: 349700 3774.3286 6071.1786 5130.6172 1230.7233 -42.7783 -1775.1275 0.0000 11384.4752 7186.7377 32960.1549 298.8375 25773.4172 33015.8562 299.4096 PRESSURE: 349800 0 0 0 0 0 0 0 0 0 GPRESSURE: 349800 0 0 0 0 0 0 0 0 0 PRESSAVG: 349800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349800 0 0 0 0 0 0 0 0 0 ENERGY: 349800 3733.2405 6121.2863 5160.7818 1233.0420 -43.7561 -1818.7477 0.0000 11385.4984 7144.3549 32915.7001 297.0751 25771.3452 32975.3848 300.0928 PRESSURE: 349900 0 0 0 0 0 0 0 0 0 GPRESSURE: 349900 0 0 0 0 0 0 0 0 0 PRESSAVG: 349900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349900 0 0 0 0 0 0 0 0 0 ENERGY: 349900 3641.9334 5975.7909 5202.9242 1220.5665 -44.6010 -1733.4568 0.0000 11373.5700 7300.5717 32937.2989 303.5709 25636.7271 33004.5315 299.4693 PRESSURE: 350000 0 0 0 0 0 0 0 0 0 GPRESSURE: 350000 0 0 0 0 0 0 0 0 0 PRESSAVG: 350000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350000 0 0 0 0 0 0 0 0 0 TIMING: 350000 CPU: 6698.74, 0.0191102/step Wall: 6729.74, 0.019177/step, 0.809694 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350000 3687.1250 6136.4849 5203.5640 1191.9763 -41.9742 -1803.8234 0.0000 11371.1010 7126.6138 32871.0674 296.3374 25744.4535 32929.2791 298.8617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 350100 0 0 0 0 0 0 0 0 0 GPRESSURE: 350100 0 0 0 0 0 0 0 0 0 PRESSAVG: 350100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350100 0 0 0 0 0 0 0 0 0 ENERGY: 350100 3725.1669 6087.7748 5194.7168 1182.5659 -44.1129 -1835.9740 0.0000 11374.5713 7233.4321 32918.1409 300.7791 25684.7088 32988.9986 299.0945 PRESSURE: 350200 0 0 0 0 0 0 0 0 0 GPRESSURE: 350200 0 0 0 0 0 0 0 0 0 PRESSAVG: 350200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350200 0 0 0 0 0 0 0 0 0 ENERGY: 350200 3729.4745 6119.9506 5133.9569 1259.5025 -45.8856 -1828.5467 0.0000 11372.0740 7165.0160 32905.5423 297.9342 25740.5263 32973.0854 298.0770 PRESSURE: 350300 0 0 0 0 0 0 0 0 0 GPRESSURE: 350300 0 0 0 0 0 0 0 0 0 PRESSAVG: 350300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350300 0 0 0 0 0 0 0 0 0 ENERGY: 350300 3733.6234 6098.7316 5153.6356 1228.8894 -47.8313 -1743.4527 0.0000 11372.3919 7120.5167 32916.5046 296.0839 25795.9879 32975.9652 297.7602 PRESSURE: 350400 0 0 0 0 0 0 0 0 0 GPRESSURE: 350400 0 0 0 0 0 0 0 0 0 PRESSAVG: 350400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350400 0 0 0 0 0 0 0 0 0 ENERGY: 350400 3688.5227 6065.0343 5181.1456 1265.4546 -46.6968 -1756.8360 0.0000 11369.4664 7161.4779 32927.5687 297.7871 25766.0908 32988.7629 299.7745 PRESSURE: 350500 0 0 0 0 0 0 0 0 0 GPRESSURE: 350500 0 0 0 0 0 0 0 0 0 PRESSAVG: 350500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350500 0 0 0 0 0 0 0 0 0 ENERGY: 350500 3666.5187 6028.0819 5201.4527 1215.2064 -46.1827 -1753.2403 0.0000 11370.5811 7252.2761 32934.6939 301.5627 25682.4178 33000.6415 297.8629 PRESSURE: 350600 0 0 0 0 0 0 0 0 0 GPRESSURE: 350600 0 0 0 0 0 0 0 0 0 PRESSAVG: 350600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350600 0 0 0 0 0 0 0 0 0 ENERGY: 350600 3773.6366 6105.2196 5148.5577 1204.8528 -44.7578 -1786.1855 0.0000 11380.8580 7180.3471 32962.5285 298.5717 25782.1814 33028.7363 299.5118 PRESSURE: 350700 0 0 0 0 0 0 0 0 0 GPRESSURE: 350700 0 0 0 0 0 0 0 0 0 PRESSAVG: 350700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350700 0 0 0 0 0 0 0 0 0 ENERGY: 350700 3722.8386 6086.0433 5134.8858 1239.4290 -44.9330 -1750.5902 0.0000 11382.8712 7248.4966 33019.0412 301.4055 25770.5446 33084.0143 300.0771 PRESSURE: 350800 0 0 0 0 0 0 0 0 0 GPRESSURE: 350800 0 0 0 0 0 0 0 0 0 PRESSAVG: 350800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350800 0 0 0 0 0 0 0 0 0 ENERGY: 350800 3723.9635 6109.0889 5182.2901 1274.8723 -45.2724 -1784.6759 0.0000 11387.5061 7142.3394 32990.1119 296.9913 25847.7726 33057.9121 301.2399 PRESSURE: 350900 0 0 0 0 0 0 0 0 0 GPRESSURE: 350900 0 0 0 0 0 0 0 0 0 PRESSAVG: 350900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350900 0 0 0 0 0 0 0 0 0 ENERGY: 350900 3712.7996 6075.1726 5155.5261 1228.0195 -45.2992 -1816.9135 0.0000 11384.5006 7267.7475 32961.5533 302.2060 25693.8058 33026.6058 300.6275 PRESSURE: 351000 0 0 0 0 0 0 0 0 0 GPRESSURE: 351000 0 0 0 0 0 0 0 0 0 PRESSAVG: 351000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351000 0 0 0 0 0 0 0 0 0 TIMING: 351000 CPU: 6717.8, 0.0190637/step Wall: 6748.95, 0.0192168/step, 0.806039 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 351000 3806.9713 6033.3381 5104.4963 1245.1705 -45.4081 -1724.1727 0.0000 11378.0428 7201.6223 33000.0603 299.4564 25798.4380 33060.0908 300.6189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 351000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 351000 WRITING COORDINATES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351100 0 0 0 0 0 0 0 0 0 GPRESSURE: 351100 0 0 0 0 0 0 0 0 0 PRESSAVG: 351100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351100 0 0 0 0 0 0 0 0 0 ENERGY: 351100 3667.3938 6109.7609 5133.1768 1163.3464 -43.6807 -1730.9251 0.0000 11379.1834 7222.3014 32900.5569 300.3163 25678.2555 32964.6479 299.0584 PRESSURE: 351200 0 0 0 0 0 0 0 0 0 GPRESSURE: 351200 0 0 0 0 0 0 0 0 0 PRESSAVG: 351200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351200 0 0 0 0 0 0 0 0 0 ENERGY: 351200 3739.4416 6052.8509 5176.3340 1197.9021 -45.2773 -1777.8040 0.0000 11375.6347 7174.0192 32893.1013 298.3086 25719.0821 32958.1476 299.2222 PRESSURE: 351300 0 0 0 0 0 0 0 0 0 GPRESSURE: 351300 0 0 0 0 0 0 0 0 0 PRESSAVG: 351300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351300 0 0 0 0 0 0 0 0 0 ENERGY: 351300 3766.5964 6081.0846 5186.0017 1203.0375 -45.3695 -1768.0587 0.0000 11378.4249 7191.8096 32993.5265 299.0484 25801.7169 33055.3677 299.4573 PRESSURE: 351400 0 0 0 0 0 0 0 0 0 GPRESSURE: 351400 0 0 0 0 0 0 0 0 0 PRESSAVG: 351400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351400 0 0 0 0 0 0 0 0 0 ENERGY: 351400 3785.1020 6065.6745 5152.9554 1262.1500 -44.4676 -1742.6550 0.0000 11373.6657 7198.6413 33051.0664 299.3324 25852.4251 33115.9393 299.8381 PRESSURE: 351500 0 0 0 0 0 0 0 0 0 GPRESSURE: 351500 0 0 0 0 0 0 0 0 0 PRESSAVG: 351500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351500 0 0 0 0 0 0 0 0 0 ENERGY: 351500 3745.9556 6041.0296 5140.7730 1215.4018 -45.4237 -1727.3421 0.0000 11365.3192 7230.0724 32965.7857 300.6394 25735.7133 33028.9894 301.0895 PRESSURE: 351600 0 0 0 0 0 0 0 0 0 GPRESSURE: 351600 0 0 0 0 0 0 0 0 0 PRESSAVG: 351600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351600 0 0 0 0 0 0 0 0 0 ENERGY: 351600 3771.3388 6102.6696 5185.5982 1214.5059 -46.1157 -1764.7242 0.0000 11365.6134 7101.7231 32930.6090 295.3024 25828.8859 32989.2678 299.9684 PRESSURE: 351700 0 0 0 0 0 0 0 0 0 GPRESSURE: 351700 0 0 0 0 0 0 0 0 0 PRESSAVG: 351700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351700 0 0 0 0 0 0 0 0 0 ENERGY: 351700 3709.3985 6108.1152 5140.6297 1207.4518 -45.4868 -1783.0423 0.0000 11369.9970 7157.3350 32864.3981 297.6148 25707.0631 32925.7208 298.5788 PRESSURE: 351800 0 0 0 0 0 0 0 0 0 GPRESSURE: 351800 0 0 0 0 0 0 0 0 0 PRESSAVG: 351800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351800 0 0 0 0 0 0 0 0 0 ENERGY: 351800 3720.6391 6055.1372 5173.1591 1221.6394 -46.2430 -1812.7271 0.0000 11383.4326 7197.5252 32892.5625 299.2860 25695.0373 32952.2867 296.1071 PRESSURE: 351900 0 0 0 0 0 0 0 0 0 GPRESSURE: 351900 0 0 0 0 0 0 0 0 0 PRESSAVG: 351900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351900 0 0 0 0 0 0 0 0 0 ENERGY: 351900 3786.7894 6095.4953 5154.0522 1198.2431 -45.3914 -1785.2479 0.0000 11374.4091 7043.2795 32821.6293 292.8722 25778.3498 32884.2171 298.2473 PRESSURE: 352000 0 0 0 0 0 0 0 0 0 GPRESSURE: 352000 0 0 0 0 0 0 0 0 0 PRESSAVG: 352000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352000 0 0 0 0 0 0 0 0 0 TIMING: 352000 CPU: 6736.87, 0.0190704/step Wall: 6768.1, 0.0191475/step, 0.797813 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 352000 3694.7725 6089.1871 5139.6247 1217.3785 -45.9241 -1794.2950 0.0000 11371.4251 7102.9893 32775.1582 295.3550 25672.1689 32841.3535 295.6524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 352000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 352000 WRITING COORDINATES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 352100 0 0 0 0 0 0 0 0 0 GPRESSURE: 352100 0 0 0 0 0 0 0 0 0 PRESSAVG: 352100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352100 0 0 0 0 0 0 0 0 0 ENERGY: 352100 3688.3785 6037.0647 5134.5092 1237.4516 -46.4401 -1758.0958 0.0000 11366.6303 7162.1755 32821.6740 297.8161 25659.4985 32884.6153 296.5461 PRESSURE: 352200 0 0 0 0 0 0 0 0 0 GPRESSURE: 352200 0 0 0 0 0 0 0 0 0 PRESSAVG: 352200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352200 0 0 0 0 0 0 0 0 0 ENERGY: 352200 3811.0649 6134.6244 5154.0619 1218.9448 -48.3773 -1787.9938 0.0000 11371.3075 7055.4666 32909.0989 293.3790 25853.6323 32965.3194 298.0736 LDB: ============= START OF LOAD BALANCING ============== 6773.99 LDB: ============== END OF LOAD BALANCING =============== 6773.99 LDB: =============== DONE WITH MIGRATION ================ 6773.99 PRESSURE: 352300 0 0 0 0 0 0 0 0 0 GPRESSURE: 352300 0 0 0 0 0 0 0 0 0 PRESSAVG: 352300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352300 0 0 0 0 0 0 0 0 0 ENERGY: 352300 3772.7504 6091.1774 5174.2763 1168.1299 -49.6448 -1793.4084 0.0000 11370.6708 7147.1868 32881.1385 297.1929 25733.9517 32947.4008 298.5396 LDB: ============= START OF LOAD BALANCING ============== 6775.94 LDB: ============== END OF LOAD BALANCING =============== 6775.94 LDB: =============== DONE WITH MIGRATION ================ 6775.94 PRESSURE: 352400 0 0 0 0 0 0 0 0 0 GPRESSURE: 352400 0 0 0 0 0 0 0 0 0 PRESSAVG: 352400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352400 0 0 0 0 0 0 0 0 0 ENERGY: 352400 3761.4207 6096.5868 5144.0711 1209.8808 -48.6495 -1825.8306 0.0000 11380.9083 7240.2647 32958.6523 301.0632 25718.3876 33019.0612 298.8112 PRESSURE: 352500 0 0 0 0 0 0 0 0 0 GPRESSURE: 352500 0 0 0 0 0 0 0 0 0 PRESSAVG: 352500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352500 0 0 0 0 0 0 0 0 0 ENERGY: 352500 3740.6663 6107.7114 5121.8259 1211.9497 -47.2166 -1755.3703 0.0000 11375.1214 7162.2932 32916.9810 297.8210 25754.6878 32980.6096 300.2196 PRESSURE: 352600 0 0 0 0 0 0 0 0 0 GPRESSURE: 352600 0 0 0 0 0 0 0 0 0 PRESSAVG: 352600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352600 0 0 0 0 0 0 0 0 0 ENERGY: 352600 3643.5989 6099.9225 5171.8509 1209.2387 -46.7324 -1715.1712 0.0000 11367.5845 7189.7029 32919.9948 298.9608 25730.2919 32987.1840 299.4305 PRESSURE: 352700 0 0 0 0 0 0 0 0 0 GPRESSURE: 352700 0 0 0 0 0 0 0 0 0 PRESSAVG: 352700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352700 0 0 0 0 0 0 0 0 0 ENERGY: 352700 3735.1431 6089.6816 5171.3911 1208.7033 -47.4980 -1819.2333 0.0000 11373.2326 7187.0350 32898.4553 298.8498 25711.4203 32955.8868 299.5014 PRESSURE: 352800 0 0 0 0 0 0 0 0 0 GPRESSURE: 352800 0 0 0 0 0 0 0 0 0 PRESSAVG: 352800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352800 0 0 0 0 0 0 0 0 0 ENERGY: 352800 3737.5214 6087.3596 5190.9283 1204.3059 -47.1600 -1853.6227 0.0000 11372.7136 7243.8784 32935.9246 301.2135 25692.0461 32994.3388 298.9984 PRESSURE: 352900 0 0 0 0 0 0 0 0 0 GPRESSURE: 352900 0 0 0 0 0 0 0 0 0 PRESSAVG: 352900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352900 0 0 0 0 0 0 0 0 0 ENERGY: 352900 3720.1173 6027.4855 5137.8319 1248.7189 -47.5636 -1762.8809 0.0000 11369.1664 7277.2756 32970.1510 302.6022 25692.8754 33036.7825 300.8559 PRESSURE: 353000 0 0 0 0 0 0 0 0 0 GPRESSURE: 353000 0 0 0 0 0 0 0 0 0 PRESSAVG: 353000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353000 0 0 0 0 0 0 0 0 0 TIMING: 353000 CPU: 6755.95, 0.0190822/step Wall: 6787.3, 0.0191989/step, 0.794623 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 353000 3704.2826 6113.1356 5147.0543 1229.5927 -50.4945 -1760.6518 0.0000 11364.1028 7193.0327 32940.0544 299.0992 25747.0217 33003.0799 300.4272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 353000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 353000 WRITING COORDINATES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 353100 0 0 0 0 0 0 0 0 0 GPRESSURE: 353100 0 0 0 0 0 0 0 0 0 PRESSAVG: 353100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353100 0 0 0 0 0 0 0 0 0 ENERGY: 353100 3718.1870 5950.2049 5153.3377 1239.5206 -49.0282 -1789.3739 0.0000 11373.3463 7272.9405 32869.1349 302.4219 25596.1944 32939.6090 299.9216 PRESSURE: 353200 0 0 0 0 0 0 0 0 0 GPRESSURE: 353200 0 0 0 0 0 0 0 0 0 PRESSAVG: 353200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353200 0 0 0 0 0 0 0 0 0 ENERGY: 353200 3747.4577 6073.3888 5143.9502 1216.6753 -48.1918 -1754.8848 0.0000 11377.7465 7157.0372 32913.1790 297.6025 25756.1419 32977.7013 298.9979 PRESSURE: 353300 0 0 0 0 0 0 0 0 0 GPRESSURE: 353300 0 0 0 0 0 0 0 0 0 PRESSAVG: 353300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353300 0 0 0 0 0 0 0 0 0 ENERGY: 353300 3725.9533 6027.9467 5156.3615 1213.0109 -47.5786 -1732.0914 0.0000 11381.7570 7203.1868 32928.5462 299.5214 25725.3594 32994.0259 299.3564 PRESSURE: 353400 0 0 0 0 0 0 0 0 0 GPRESSURE: 353400 0 0 0 0 0 0 0 0 0 PRESSAVG: 353400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353400 0 0 0 0 0 0 0 0 0 ENERGY: 353400 3723.2808 6133.1473 5203.5488 1183.7208 -45.8731 -1830.5291 0.0000 11380.6636 7168.5291 32916.4881 298.0803 25747.9591 32980.3135 299.4434 PRESSURE: 353500 0 0 0 0 0 0 0 0 0 GPRESSURE: 353500 0 0 0 0 0 0 0 0 0 PRESSAVG: 353500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353500 0 0 0 0 0 0 0 0 0 ENERGY: 353500 3658.6773 6077.2194 5186.3162 1222.1636 -46.5510 -1786.3199 0.0000 11379.5178 7267.3030 32958.3262 302.1875 25691.0232 33022.0848 299.9365 PRESSURE: 353600 0 0 0 0 0 0 0 0 0 GPRESSURE: 353600 0 0 0 0 0 0 0 0 0 PRESSAVG: 353600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353600 0 0 0 0 0 0 0 0 0 ENERGY: 353600 3741.1417 6140.7353 5149.9705 1202.0485 -45.5065 -1771.1732 0.0000 11378.5494 7256.3862 33052.1520 301.7336 25795.7658 33109.8907 301.3383 PRESSURE: 353700 0 0 0 0 0 0 0 0 0 GPRESSURE: 353700 0 0 0 0 0 0 0 0 0 PRESSAVG: 353700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353700 0 0 0 0 0 0 0 0 0 ENERGY: 353700 3684.2181 6152.0778 5198.4875 1264.8956 -47.1178 -1796.4941 0.0000 11376.9587 7210.1561 33043.1821 299.8112 25833.0260 33100.0904 302.6649 PRESSURE: 353800 0 0 0 0 0 0 0 0 0 GPRESSURE: 353800 0 0 0 0 0 0 0 0 0 PRESSAVG: 353800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353800 0 0 0 0 0 0 0 0 0 ENERGY: 353800 3639.2011 6114.3168 5173.8132 1260.8663 -48.5393 -1814.4385 0.0000 11382.5864 7358.3377 33066.1436 305.9729 25707.8058 33135.3521 302.2445 PRESSURE: 353900 0 0 0 0 0 0 0 0 0 GPRESSURE: 353900 0 0 0 0 0 0 0 0 0 PRESSAVG: 353900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353900 0 0 0 0 0 0 0 0 0 ENERGY: 353900 3770.8752 6045.6011 5176.3331 1201.6552 -47.8338 -1736.8883 0.0000 11381.6453 7305.9778 33097.3656 303.7957 25791.3877 33159.9913 302.4478 PRESSURE: 354000 0 0 0 0 0 0 0 0 0 GPRESSURE: 354000 0 0 0 0 0 0 0 0 0 PRESSAVG: 354000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354000 0 0 0 0 0 0 0 0 0 TIMING: 354000 CPU: 6775.07, 0.0191125/step Wall: 6806.48, 0.019181/step, 0.78855 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 354000 3728.8485 6094.0419 5150.6628 1210.7981 -48.6542 -1754.4858 0.0000 11379.1624 7299.9456 33060.3194 303.5448 25760.3738 33127.3877 302.7782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 354000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 354000 WRITING COORDINATES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 354100 0 0 0 0 0 0 0 0 0 GPRESSURE: 354100 0 0 0 0 0 0 0 0 0 PRESSAVG: 354100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354100 0 0 0 0 0 0 0 0 0 ENERGY: 354100 3675.3880 6162.5671 5205.2729 1227.9546 -49.6897 -1856.6755 0.0000 11375.2068 7288.3814 33028.4057 303.0640 25740.0243 33094.7147 302.6521 PRESSURE: 354200 0 0 0 0 0 0 0 0 0 GPRESSURE: 354200 0 0 0 0 0 0 0 0 0 PRESSAVG: 354200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354200 0 0 0 0 0 0 0 0 0 ENERGY: 354200 3744.5511 6034.7240 5174.0195 1284.3974 -48.4360 -1718.7312 0.0000 11376.5076 7179.0480 33026.0804 298.5177 25847.0325 33080.0148 300.2757 PRESSURE: 354300 0 0 0 0 0 0 0 0 0 GPRESSURE: 354300 0 0 0 0 0 0 0 0 0 PRESSAVG: 354300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354300 0 0 0 0 0 0 0 0 0 ENERGY: 354300 3715.5971 6028.0327 5185.9033 1221.2974 -48.3701 -1754.2209 0.0000 11375.4634 7381.6301 33105.3330 306.9414 25723.7029 33165.1328 302.0585 PRESSURE: 354400 0 0 0 0 0 0 0 0 0 GPRESSURE: 354400 0 0 0 0 0 0 0 0 0 PRESSAVG: 354400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354400 0 0 0 0 0 0 0 0 0 ENERGY: 354400 3784.8905 6049.9473 5191.7583 1222.3154 -49.8908 -1765.1603 0.0000 11382.3307 7312.7395 33128.9308 304.0768 25816.1913 33191.4679 302.8259 PRESSURE: 354500 0 0 0 0 0 0 0 0 0 GPRESSURE: 354500 0 0 0 0 0 0 0 0 0 PRESSAVG: 354500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354500 0 0 0 0 0 0 0 0 0 ENERGY: 354500 3720.9180 6144.9281 5140.8432 1243.3226 -48.2805 -1777.3290 0.0000 11385.9955 7235.8523 33046.2502 300.8797 25810.3979 33112.6857 302.0542 PRESSURE: 354600 0 0 0 0 0 0 0 0 0 GPRESSURE: 354600 0 0 0 0 0 0 0 0 0 PRESSAVG: 354600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354600 0 0 0 0 0 0 0 0 0 ENERGY: 354600 3763.0875 6134.3291 5153.3874 1265.1182 -47.3250 -1773.5496 0.0000 11383.5286 7199.0764 33077.6527 299.3505 25878.5763 33132.5822 301.8332 PRESSURE: 354700 0 0 0 0 0 0 0 0 0 GPRESSURE: 354700 0 0 0 0 0 0 0 0 0 PRESSAVG: 354700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354700 0 0 0 0 0 0 0 0 0 ENERGY: 354700 3797.1282 6066.5244 5180.3398 1243.9262 -47.1616 -1817.2709 0.0000 11382.6579 7323.1665 33129.3105 304.5104 25806.1440 33194.6440 302.9296 PRESSURE: 354800 0 0 0 0 0 0 0 0 0 GPRESSURE: 354800 0 0 0 0 0 0 0 0 0 PRESSAVG: 354800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354800 0 0 0 0 0 0 0 0 0 ENERGY: 354800 3763.9527 6101.8389 5188.6877 1207.2716 -47.2864 -1798.3589 0.0000 11384.5390 7318.6346 33119.2793 304.3220 25800.6447 33187.2555 302.7493 PRESSURE: 354900 0 0 0 0 0 0 0 0 0 GPRESSURE: 354900 0 0 0 0 0 0 0 0 0 PRESSAVG: 354900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354900 0 0 0 0 0 0 0 0 0 ENERGY: 354900 3694.7383 6097.7279 5156.5252 1252.4225 -46.5959 -1755.7914 0.0000 11383.6692 7329.9440 33112.6398 304.7922 25782.6959 33170.6387 302.5109 PRESSURE: 355000 0 0 0 0 0 0 0 0 0 GPRESSURE: 355000 0 0 0 0 0 0 0 0 0 PRESSAVG: 355000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355000 0 0 0 0 0 0 0 0 0 TIMING: 355000 CPU: 6794.19, 0.0191219/step Wall: 6825.73, 0.0192481/step, 0.785962 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 355000 3775.5498 6047.1455 5212.0212 1222.9659 -47.9601 -1721.7465 0.0000 11381.8453 7196.1868 33066.0078 299.2304 25869.8210 33126.4889 302.2899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 355100 0 0 0 0 0 0 0 0 0 GPRESSURE: 355100 0 0 0 0 0 0 0 0 0 PRESSAVG: 355100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355100 0 0 0 0 0 0 0 0 0 ENERGY: 355100 3751.3316 6098.0555 5216.8797 1245.0624 -47.2553 -1770.6366 0.0000 11393.2308 7270.7993 33157.4673 302.3329 25886.6680 33222.8329 302.3847 PRESSURE: 355200 0 0 0 0 0 0 0 0 0 GPRESSURE: 355200 0 0 0 0 0 0 0 0 0 PRESSAVG: 355200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355200 0 0 0 0 0 0 0 0 0 ENERGY: 355200 3747.5058 6199.5785 5163.1409 1234.6170 -46.1145 -1802.2423 0.0000 11395.4854 7283.7585 33175.7293 302.8718 25891.9708 33245.6453 303.9229 PRESSURE: 355300 0 0 0 0 0 0 0 0 0 GPRESSURE: 355300 0 0 0 0 0 0 0 0 0 PRESSAVG: 355300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355300 0 0 0 0 0 0 0 0 0 ENERGY: 355300 3748.4683 6088.5833 5204.7031 1258.6883 -46.2261 -1784.5470 0.0000 11391.3387 7245.0494 33106.0580 301.2622 25861.0086 33170.8309 303.4697 PRESSURE: 355400 0 0 0 0 0 0 0 0 0 GPRESSURE: 355400 0 0 0 0 0 0 0 0 0 PRESSAVG: 355400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355400 0 0 0 0 0 0 0 0 0 ENERGY: 355400 3721.9242 6083.3971 5164.2383 1212.4864 -48.4704 -1839.2154 0.0000 11384.8705 7365.6438 33044.8745 306.2767 25679.2307 33112.8049 302.4801 PRESSURE: 355500 0 0 0 0 0 0 0 0 0 GPRESSURE: 355500 0 0 0 0 0 0 0 0 0 PRESSAVG: 355500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355500 0 0 0 0 0 0 0 0 0 ENERGY: 355500 3731.5611 6022.3697 5162.1059 1242.0839 -48.6192 -1743.4586 0.0000 11381.5259 7271.5532 33019.1219 302.3642 25747.5686 33076.1139 300.1880 PRESSURE: 355600 0 0 0 0 0 0 0 0 0 GPRESSURE: 355600 0 0 0 0 0 0 0 0 0 PRESSAVG: 355600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355600 0 0 0 0 0 0 0 0 0 ENERGY: 355600 3719.4508 6052.8588 5208.8803 1237.1133 -47.4996 -1793.6372 0.0000 11384.5354 7202.3446 32964.0464 299.4864 25761.7018 33023.3849 300.2328 PRESSURE: 355700 0 0 0 0 0 0 0 0 0 GPRESSURE: 355700 0 0 0 0 0 0 0 0 0 PRESSAVG: 355700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355700 0 0 0 0 0 0 0 0 0 ENERGY: 355700 3740.1656 6054.0080 5141.9768 1241.7860 -47.6660 -1822.4011 0.0000 11389.5306 7153.4651 32850.8651 297.4539 25697.4000 32917.3760 298.4800 PRESSURE: 355800 0 0 0 0 0 0 0 0 0 GPRESSURE: 355800 0 0 0 0 0 0 0 0 0 PRESSAVG: 355800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355800 0 0 0 0 0 0 0 0 0 ENERGY: 355800 3761.7790 6001.1145 5138.2253 1230.5173 -46.9227 -1819.7842 0.0000 11388.8383 7143.7882 32797.5558 297.0515 25653.7675 32866.4019 296.9422 PRESSURE: 355900 0 0 0 0 0 0 0 0 0 GPRESSURE: 355900 0 0 0 0 0 0 0 0 0 PRESSAVG: 355900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355900 0 0 0 0 0 0 0 0 0 ENERGY: 355900 3784.6314 6042.6228 5117.5782 1233.7810 -46.1461 -1836.5771 0.0000 11388.1246 7220.1804 32904.1953 300.2281 25684.0149 32968.2860 298.6287 PRESSURE: 356000 0 0 0 0 0 0 0 0 0 GPRESSURE: 356000 0 0 0 0 0 0 0 0 0 PRESSAVG: 356000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356000 0 0 0 0 0 0 0 0 0 TIMING: 356000 CPU: 6813.27, 0.0190859/step Wall: 6844.89, 0.0191579/step, 0.77696 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 356000 3744.0820 6148.1243 5150.1189 1234.9252 -46.1998 -1783.2434 0.0000 11385.8825 7162.7359 32996.4257 297.8394 25833.6898 33057.7607 299.2987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 356000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 356000 WRITING COORDINATES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 356100 0 0 0 0 0 0 0 0 0 GPRESSURE: 356100 0 0 0 0 0 0 0 0 0 PRESSAVG: 356100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356100 0 0 0 0 0 0 0 0 0 ENERGY: 356100 3725.6139 6091.1906 5158.3385 1232.4900 -45.7580 -1785.7449 0.0000 11382.1485 7128.2044 32886.4830 296.4035 25758.2786 32955.4249 298.7034 PRESSURE: 356200 0 0 0 0 0 0 0 0 0 GPRESSURE: 356200 0 0 0 0 0 0 0 0 0 PRESSAVG: 356200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356200 0 0 0 0 0 0 0 0 0 ENERGY: 356200 3709.6903 6081.5199 5138.3638 1257.3797 -44.6234 -1819.8390 0.0000 11382.7362 7157.6092 32862.8367 297.6262 25705.2275 32923.2177 298.7933 LDB: ============= START OF LOAD BALANCING ============== 6850.78 LDB: ============== END OF LOAD BALANCING =============== 6850.78 LDB: =============== DONE WITH MIGRATION ================ 6850.78 PRESSURE: 356300 0 0 0 0 0 0 0 0 0 GPRESSURE: 356300 0 0 0 0 0 0 0 0 0 PRESSAVG: 356300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356300 0 0 0 0 0 0 0 0 0 ENERGY: 356300 3749.3429 5978.8637 5168.9215 1201.9832 -47.1238 -1745.3609 0.0000 11370.0492 7153.0296 32829.7054 297.4358 25676.6758 32892.8385 297.4741 LDB: ============= START OF LOAD BALANCING ============== 6852.72 LDB: ============== END OF LOAD BALANCING =============== 6852.72 LDB: =============== DONE WITH MIGRATION ================ 6852.72 PRESSURE: 356400 0 0 0 0 0 0 0 0 0 GPRESSURE: 356400 0 0 0 0 0 0 0 0 0 PRESSAVG: 356400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356400 0 0 0 0 0 0 0 0 0 ENERGY: 356400 3698.2248 6053.2083 5204.7208 1264.5075 -45.9299 -1841.4392 0.0000 11368.7349 7151.8276 32853.8547 297.3858 25702.0271 32917.4632 296.8618 PRESSURE: 356500 0 0 0 0 0 0 0 0 0 GPRESSURE: 356500 0 0 0 0 0 0 0 0 0 PRESSAVG: 356500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356500 0 0 0 0 0 0 0 0 0 ENERGY: 356500 3748.2340 6061.0809 5144.2142 1248.3012 -45.8509 -1836.3241 0.0000 11370.0847 7157.2403 32846.9803 297.6109 25689.7401 32908.2829 297.9906 PRESSURE: 356600 0 0 0 0 0 0 0 0 0 GPRESSURE: 356600 0 0 0 0 0 0 0 0 0 PRESSAVG: 356600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356600 0 0 0 0 0 0 0 0 0 ENERGY: 356600 3686.2723 6112.6971 5177.6380 1251.3566 -44.1361 -1819.7325 0.0000 11363.3941 7159.1660 32886.6555 297.6910 25727.4895 32942.4150 298.8952 PRESSURE: 356700 0 0 0 0 0 0 0 0 0 GPRESSURE: 356700 0 0 0 0 0 0 0 0 0 PRESSAVG: 356700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356700 0 0 0 0 0 0 0 0 0 ENERGY: 356700 3735.9965 6022.5218 5163.9668 1248.3266 -44.3833 -1741.9870 0.0000 11369.2817 7178.1285 32931.8516 298.4795 25753.7231 32991.3950 299.1269 PRESSURE: 356800 0 0 0 0 0 0 0 0 0 GPRESSURE: 356800 0 0 0 0 0 0 0 0 0 PRESSAVG: 356800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356800 0 0 0 0 0 0 0 0 0 ENERGY: 356800 3765.4268 6029.3872 5163.5448 1224.9507 -44.7599 -1719.9630 0.0000 11372.6739 7159.2511 32950.5116 297.6945 25791.2605 33011.8056 300.2144 PRESSURE: 356900 0 0 0 0 0 0 0 0 0 GPRESSURE: 356900 0 0 0 0 0 0 0 0 0 PRESSAVG: 356900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356900 0 0 0 0 0 0 0 0 0 ENERGY: 356900 3718.7933 6052.8998 5192.7027 1247.3673 -44.5722 -1770.9064 0.0000 11380.1255 7197.7251 32974.1352 299.2943 25776.4101 33040.9803 300.5067 PRESSURE: 357000 0 0 0 0 0 0 0 0 0 GPRESSURE: 357000 0 0 0 0 0 0 0 0 0 PRESSAVG: 357000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357000 0 0 0 0 0 0 0 0 0 TIMING: 357000 CPU: 6832.41, 0.0191325/step Wall: 6864.1, 0.0192096/step, 0.77372 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 357000 3745.1531 6115.5989 5125.0786 1208.3781 -43.0561 -1763.8941 0.0000 11370.7456 7243.7816 33001.7856 301.2094 25758.0040 33063.7973 300.9840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 357000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 357000 WRITING COORDINATES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 357100 0 0 0 0 0 0 0 0 0 GPRESSURE: 357100 0 0 0 0 0 0 0 0 0 PRESSAVG: 357100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357100 0 0 0 0 0 0 0 0 0 ENERGY: 357100 3680.0835 6112.5736 5162.6102 1219.9296 -44.3053 -1797.1456 0.0000 11375.2209 7269.6256 32978.5926 302.2841 25708.9670 33049.1165 300.4146 PRESSURE: 357200 0 0 0 0 0 0 0 0 0 GPRESSURE: 357200 0 0 0 0 0 0 0 0 0 PRESSAVG: 357200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357200 0 0 0 0 0 0 0 0 0 ENERGY: 357200 3684.0874 6098.8239 5164.9721 1236.2877 -42.6099 -1777.9271 0.0000 11380.4455 7266.7339 33010.8134 302.1638 25744.0795 33075.4383 300.1754 PRESSURE: 357300 0 0 0 0 0 0 0 0 0 GPRESSURE: 357300 0 0 0 0 0 0 0 0 0 PRESSAVG: 357300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357300 0 0 0 0 0 0 0 0 0 ENERGY: 357300 3730.8825 6130.0235 5145.7184 1226.7926 -42.4593 -1784.1650 0.0000 11385.9458 7246.5946 33039.3331 301.3264 25792.7384 33101.3218 299.8046 PRESSURE: 357400 0 0 0 0 0 0 0 0 0 GPRESSURE: 357400 0 0 0 0 0 0 0 0 0 PRESSAVG: 357400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357400 0 0 0 0 0 0 0 0 0 ENERGY: 357400 3734.4930 5997.8226 5134.7685 1252.6665 -43.0670 -1807.8932 0.0000 11393.9213 7332.4509 32995.1626 304.8965 25662.7118 33064.8175 301.6839 PRESSURE: 357500 0 0 0 0 0 0 0 0 0 GPRESSURE: 357500 0 0 0 0 0 0 0 0 0 PRESSAVG: 357500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357500 0 0 0 0 0 0 0 0 0 ENERGY: 357500 3780.4593 6033.3203 5146.3324 1237.0563 -44.3530 -1745.8486 0.0000 11394.0955 7175.0878 32976.1499 298.3530 25801.0621 33036.9404 299.9433 PRESSURE: 357600 0 0 0 0 0 0 0 0 0 GPRESSURE: 357600 0 0 0 0 0 0 0 0 0 PRESSAVG: 357600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357600 0 0 0 0 0 0 0 0 0 ENERGY: 357600 3754.2941 5966.0640 5127.2207 1259.9556 -43.6574 -1741.1666 0.0000 11400.5987 7149.9258 32873.2350 297.3068 25723.3091 32932.4974 300.0249 PRESSURE: 357700 0 0 0 0 0 0 0 0 0 GPRESSURE: 357700 0 0 0 0 0 0 0 0 0 PRESSAVG: 357700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357700 0 0 0 0 0 0 0 0 0 ENERGY: 357700 3733.7852 6071.5564 5150.5168 1218.6769 -43.9121 -1819.6197 0.0000 11395.0933 7207.5993 32913.6961 299.7049 25706.0968 32974.6804 298.4604 PRESSURE: 357800 0 0 0 0 0 0 0 0 0 GPRESSURE: 357800 0 0 0 0 0 0 0 0 0 PRESSAVG: 357800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357800 0 0 0 0 0 0 0 0 0 ENERGY: 357800 3780.0984 6079.0727 5150.2623 1228.4040 -44.8733 -1785.6500 0.0000 11385.5271 7172.5556 32965.3966 298.2477 25792.8410 33026.7165 299.9311 PRESSURE: 357900 0 0 0 0 0 0 0 0 0 GPRESSURE: 357900 0 0 0 0 0 0 0 0 0 PRESSAVG: 357900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357900 0 0 0 0 0 0 0 0 0 ENERGY: 357900 3854.8216 6072.5834 5186.6665 1179.6976 -43.1254 -1816.8404 0.0000 11377.0452 7239.0128 33049.8613 301.0112 25810.8485 33109.6764 300.5911 PRESSURE: 358000 0 0 0 0 0 0 0 0 0 GPRESSURE: 358000 0 0 0 0 0 0 0 0 0 PRESSAVG: 358000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358000 0 0 0 0 0 0 0 0 0 TIMING: 358000 CPU: 6851.5, 0.0190924/step Wall: 6883.38, 0.0192858/step, 0.771432 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 358000 3723.5221 6099.4720 5189.9803 1237.3339 -44.5044 -1809.6048 0.0000 11377.5046 7205.8951 32979.5988 299.6341 25773.7038 33040.0158 301.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 358000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 358000 WRITING COORDINATES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 358100 0 0 0 0 0 0 0 0 0 GPRESSURE: 358100 0 0 0 0 0 0 0 0 0 PRESSAVG: 358100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358100 0 0 0 0 0 0 0 0 0 ENERGY: 358100 3720.5826 6057.0388 5157.2098 1257.1346 -43.7769 -1794.7590 0.0000 11376.3003 7283.0618 33012.7920 302.8428 25729.7301 33080.5028 300.6114 PRESSURE: 358200 0 0 0 0 0 0 0 0 0 GPRESSURE: 358200 0 0 0 0 0 0 0 0 0 PRESSAVG: 358200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358200 0 0 0 0 0 0 0 0 0 ENERGY: 358200 3741.3838 6154.9876 5135.6263 1205.3324 -44.8654 -1770.4857 0.0000 11387.4851 7236.2097 33045.6739 300.8946 25809.4642 33106.6619 302.5395 PRESSURE: 358300 0 0 0 0 0 0 0 0 0 GPRESSURE: 358300 0 0 0 0 0 0 0 0 0 PRESSAVG: 358300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358300 0 0 0 0 0 0 0 0 0 ENERGY: 358300 3781.3125 6055.5596 5156.3493 1233.8349 -45.8209 -1807.4358 0.0000 11375.1576 7197.6830 32946.6402 299.2926 25748.9572 33007.9157 300.6469 PRESSURE: 358400 0 0 0 0 0 0 0 0 0 GPRESSURE: 358400 0 0 0 0 0 0 0 0 0 PRESSAVG: 358400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358400 0 0 0 0 0 0 0 0 0 ENERGY: 358400 3722.1119 6068.6593 5178.5317 1227.2420 -45.6858 -1765.2747 0.0000 11376.6736 7267.5301 33029.7880 302.1970 25762.2580 33093.2609 300.0665 PRESSURE: 358500 0 0 0 0 0 0 0 0 0 GPRESSURE: 358500 0 0 0 0 0 0 0 0 0 PRESSAVG: 358500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358500 0 0 0 0 0 0 0 0 0 ENERGY: 358500 3778.5678 6071.6890 5168.7480 1270.8498 -44.3740 -1751.1465 0.0000 11378.3614 7258.4287 33131.1243 301.8185 25872.6956 33198.9089 301.6579 PRESSURE: 358600 0 0 0 0 0 0 0 0 0 GPRESSURE: 358600 0 0 0 0 0 0 0 0 0 PRESSAVG: 358600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358600 0 0 0 0 0 0 0 0 0 ENERGY: 358600 3768.5567 6146.6490 5173.9965 1230.0631 -44.8394 -1794.0228 0.0000 11385.0693 7266.4656 33131.9379 302.1527 25865.4723 33190.3380 303.3441 PRESSURE: 358700 0 0 0 0 0 0 0 0 0 GPRESSURE: 358700 0 0 0 0 0 0 0 0 0 PRESSAVG: 358700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358700 0 0 0 0 0 0 0 0 0 ENERGY: 358700 3785.5460 6118.8026 5165.5039 1229.6345 -43.2304 -1789.6722 0.0000 11384.9633 7282.0580 33133.6057 302.8010 25851.5477 33198.6324 302.8930 PRESSURE: 358800 0 0 0 0 0 0 0 0 0 GPRESSURE: 358800 0 0 0 0 0 0 0 0 0 PRESSAVG: 358800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358800 0 0 0 0 0 0 0 0 0 ENERGY: 358800 3716.4405 6154.6078 5179.2764 1222.1197 -43.9853 -1804.7212 0.0000 11387.9007 7251.6306 33063.2693 301.5358 25811.6387 33130.4743 303.0022 PRESSURE: 358900 0 0 0 0 0 0 0 0 0 GPRESSURE: 358900 0 0 0 0 0 0 0 0 0 PRESSAVG: 358900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358900 0 0 0 0 0 0 0 0 0 ENERGY: 358900 3732.7601 6134.3632 5167.9714 1278.2113 -45.3357 -1836.8201 0.0000 11374.5128 7207.7837 33013.4467 299.7126 25805.6630 33079.9710 302.1781 PRESSURE: 359000 0 0 0 0 0 0 0 0 0 GPRESSURE: 359000 0 0 0 0 0 0 0 0 0 PRESSAVG: 359000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359000 0 0 0 0 0 0 0 0 0 TIMING: 359000 CPU: 6870.59, 0.0190862/step Wall: 6902.55, 0.0191704/step, 0.761492 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 359000 3724.2577 6142.4912 5140.4784 1219.5625 -44.1946 -1833.5682 0.0000 11377.6835 7347.5731 33074.2837 305.5253 25726.7106 33139.6439 301.8151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 359000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 359000 WRITING COORDINATES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 359100 0 0 0 0 0 0 0 0 0 GPRESSURE: 359100 0 0 0 0 0 0 0 0 0 PRESSAVG: 359100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359100 0 0 0 0 0 0 0 0 0 ENERGY: 359100 3749.2499 6062.8418 5160.4541 1227.6209 -44.7132 -1783.3926 0.0000 11370.0173 7178.0189 32920.0971 298.4749 25742.0782 32982.3292 301.1299 PRESSURE: 359200 0 0 0 0 0 0 0 0 0 GPRESSURE: 359200 0 0 0 0 0 0 0 0 0 PRESSAVG: 359200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359200 0 0 0 0 0 0 0 0 0 ENERGY: 359200 3766.3362 6086.4261 5192.4089 1226.5623 -44.9179 -1816.7197 0.0000 11372.5954 7075.3681 32858.0595 294.2065 25782.6913 32915.3202 298.2044 PRESSURE: 359300 0 0 0 0 0 0 0 0 0 GPRESSURE: 359300 0 0 0 0 0 0 0 0 0 PRESSAVG: 359300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359300 0 0 0 0 0 0 0 0 0 ENERGY: 359300 3676.8576 6025.2221 5140.9484 1227.3256 -43.3846 -1798.5225 0.0000 11372.8323 7143.3855 32744.6645 297.0348 25601.2789 32808.7025 296.0619 PRESSURE: 359400 0 0 0 0 0 0 0 0 0 GPRESSURE: 359400 0 0 0 0 0 0 0 0 0 PRESSAVG: 359400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359400 0 0 0 0 0 0 0 0 0 ENERGY: 359400 3753.0644 6100.9159 5159.0598 1230.7874 -43.5812 -1829.9738 0.0000 11380.6861 7092.2780 32843.2366 294.9097 25750.9586 32901.2239 295.4576 PRESSURE: 359500 0 0 0 0 0 0 0 0 0 GPRESSURE: 359500 0 0 0 0 0 0 0 0 0 PRESSAVG: 359500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359500 0 0 0 0 0 0 0 0 0 ENERGY: 359500 3753.0131 6013.5471 5187.3523 1261.0438 -41.6958 -1879.1478 0.0000 11372.2369 7181.7097 32848.0591 298.6284 25666.3494 32908.2693 297.2849 PRESSURE: 359600 0 0 0 0 0 0 0 0 0 GPRESSURE: 359600 0 0 0 0 0 0 0 0 0 PRESSAVG: 359600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359600 0 0 0 0 0 0 0 0 0 ENERGY: 359600 3803.0863 6062.2160 5136.7134 1215.6275 -41.2646 -1809.9606 0.0000 11381.1632 7051.5324 32799.1135 293.2154 25747.5812 32856.6616 296.5570 PRESSURE: 359700 0 0 0 0 0 0 0 0 0 GPRESSURE: 359700 0 0 0 0 0 0 0 0 0 PRESSAVG: 359700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359700 0 0 0 0 0 0 0 0 0 ENERGY: 359700 3773.3548 5958.1667 5206.9181 1235.3364 -41.3167 -1814.7491 0.0000 11381.5102 7118.3427 32817.5631 295.9935 25699.2204 32877.9506 296.6128 PRESSURE: 359800 0 0 0 0 0 0 0 0 0 GPRESSURE: 359800 0 0 0 0 0 0 0 0 0 PRESSAVG: 359800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359800 0 0 0 0 0 0 0 0 0 ENERGY: 359800 3700.3741 6036.2784 5152.2338 1223.8094 -40.7671 -1812.8055 0.0000 11381.7014 7139.3248 32780.1493 296.8659 25640.8245 32839.4865 296.5478 PRESSURE: 359900 0 0 0 0 0 0 0 0 0 GPRESSURE: 359900 0 0 0 0 0 0 0 0 0 PRESSAVG: 359900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359900 0 0 0 0 0 0 0 0 0 ENERGY: 359900 3673.5777 5966.2835 5155.2584 1242.3486 -40.7795 -1740.5419 0.0000 11379.1359 7205.1776 32840.4604 299.6042 25635.2827 32901.4562 296.4274 PRESSURE: 360000 0 0 0 0 0 0 0 0 0 GPRESSURE: 360000 0 0 0 0 0 0 0 0 0 PRESSAVG: 360000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360000 0 0 0 0 0 0 0 0 0 TIMING: 360000 CPU: 6889.65, 0.019066/step Wall: 6921.69, 0.0191339/step, 0.754727 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360000 3753.2927 6117.5648 5156.6526 1236.8202 -42.3230 -1845.2210 0.0000 11382.1786 7240.7641 32999.7288 301.0840 25758.9647 33059.4120 298.8420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 360100 0 0 0 0 0 0 0 0 0 GPRESSURE: 360100 0 0 0 0 0 0 0 0 0 PRESSAVG: 360100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360100 0 0 0 0 0 0 0 0 0 ENERGY: 360100 3777.1193 6063.8636 5186.4963 1199.4336 -41.7410 -1772.5059 0.0000 11386.3255 7199.5875 32998.5789 299.3718 25798.9914 33065.6692 300.2940 PRESSURE: 360200 0 0 0 0 0 0 0 0 0 GPRESSURE: 360200 0 0 0 0 0 0 0 0 0 PRESSAVG: 360200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360200 0 0 0 0 0 0 0 0 0 ENERGY: 360200 3714.2862 6097.2339 5173.0948 1265.1889 -43.8929 -1798.3717 0.0000 11390.5914 7196.8670 32994.9976 299.2587 25798.1306 33062.7667 299.8915 LDB: ============= START OF LOAD BALANCING ============== 6927.55 LDB: ============== END OF LOAD BALANCING =============== 6927.55 LDB: =============== DONE WITH MIGRATION ================ 6927.55 PRESSURE: 360300 0 0 0 0 0 0 0 0 0 GPRESSURE: 360300 0 0 0 0 0 0 0 0 0 PRESSAVG: 360300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360300 0 0 0 0 0 0 0 0 0 ENERGY: 360300 3724.3132 6152.5391 5159.5841 1235.7391 -44.6922 -1793.8292 0.0000 11403.9795 7204.3903 33042.0238 299.5715 25837.6335 33104.1856 300.5295 LDB: ============= START OF LOAD BALANCING ============== 6929.47 LDB: ============== END OF LOAD BALANCING =============== 6929.47 LDB: =============== DONE WITH MIGRATION ================ 6929.47 PRESSURE: 360400 0 0 0 0 0 0 0 0 0 GPRESSURE: 360400 0 0 0 0 0 0 0 0 0 PRESSAVG: 360400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360400 0 0 0 0 0 0 0 0 0 ENERGY: 360400 3691.5086 6097.0320 5172.6164 1181.8200 -45.4707 -1799.9649 0.0000 11403.0454 7351.1103 33051.6971 305.6724 25700.5868 33112.4220 300.6098 PRESSURE: 360500 0 0 0 0 0 0 0 0 0 GPRESSURE: 360500 0 0 0 0 0 0 0 0 0 PRESSAVG: 360500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360500 0 0 0 0 0 0 0 0 0 ENERGY: 360500 3682.7582 6191.7116 5176.8776 1205.1985 -43.0900 -1780.9045 0.0000 11408.3462 7168.1475 33009.0451 298.0644 25840.8976 33073.5895 300.8108 PRESSURE: 360600 0 0 0 0 0 0 0 0 0 GPRESSURE: 360600 0 0 0 0 0 0 0 0 0 PRESSAVG: 360600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360600 0 0 0 0 0 0 0 0 0 ENERGY: 360600 3790.6673 5984.0690 5197.3380 1254.2267 -45.2960 -1786.1114 0.0000 11403.0888 7131.3030 32929.2854 296.5324 25797.9824 32987.1116 298.4467 PRESSURE: 360700 0 0 0 0 0 0 0 0 0 GPRESSURE: 360700 0 0 0 0 0 0 0 0 0 PRESSAVG: 360700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360700 0 0 0 0 0 0 0 0 0 ENERGY: 360700 3687.9689 6074.5523 5198.6477 1273.7547 -42.9522 -1774.2011 0.0000 11400.8433 7135.0583 32953.6718 296.6885 25818.6135 33014.4413 297.5859 PRESSURE: 360800 0 0 0 0 0 0 0 0 0 GPRESSURE: 360800 0 0 0 0 0 0 0 0 0 PRESSAVG: 360800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360800 0 0 0 0 0 0 0 0 0 ENERGY: 360800 3753.3701 5994.9372 5189.6441 1247.3792 -46.7035 -1797.2586 0.0000 11403.2153 7267.4511 33012.0348 302.1937 25744.5838 33074.7040 299.5117 PRESSURE: 360900 0 0 0 0 0 0 0 0 0 GPRESSURE: 360900 0 0 0 0 0 0 0 0 0 PRESSAVG: 360900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360900 0 0 0 0 0 0 0 0 0 ENERGY: 360900 3700.5292 6127.9513 5179.5106 1216.2537 -44.3326 -1784.2385 0.0000 11397.1802 7174.6431 32967.4971 298.3345 25792.8540 33029.8652 300.2089 PRESSURE: 361000 0 0 0 0 0 0 0 0 0 GPRESSURE: 361000 0 0 0 0 0 0 0 0 0 PRESSAVG: 361000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361000 0 0 0 0 0 0 0 0 0 TIMING: 361000 CPU: 6908.71, 0.0190569/step Wall: 6940.81, 0.0191217/step, 0.748933 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 361000 3710.8266 5967.0296 5191.7592 1233.2511 -45.7229 -1758.2623 0.0000 11388.0475 7221.8604 32908.7892 300.2979 25686.9289 32972.1024 298.8637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 361000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 361000 WRITING COORDINATES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 361100 0 0 0 0 0 0 0 0 0 GPRESSURE: 361100 0 0 0 0 0 0 0 0 0 PRESSAVG: 361100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361100 0 0 0 0 0 0 0 0 0 ENERGY: 361100 3709.7320 6045.4884 5172.8498 1225.5626 -46.2440 -1774.8905 0.0000 11384.2028 7196.7321 32913.4333 299.2530 25716.7012 32978.4036 300.0351 PRESSURE: 361200 0 0 0 0 0 0 0 0 0 GPRESSURE: 361200 0 0 0 0 0 0 0 0 0 PRESSAVG: 361200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361200 0 0 0 0 0 0 0 0 0 ENERGY: 361200 3692.1033 6037.0402 5202.1119 1258.7860 -44.6830 -1783.4863 0.0000 11386.6507 7118.0420 32866.5649 295.9810 25748.5229 32924.7382 298.3436 PRESSURE: 361300 0 0 0 0 0 0 0 0 0 GPRESSURE: 361300 0 0 0 0 0 0 0 0 0 PRESSAVG: 361300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361300 0 0 0 0 0 0 0 0 0 ENERGY: 361300 3679.7584 6033.1700 5168.7322 1227.9025 -44.6093 -1770.8642 0.0000 11377.8131 7257.4427 32929.3455 301.7775 25671.9028 32996.8001 298.8038 PRESSURE: 361400 0 0 0 0 0 0 0 0 0 GPRESSURE: 361400 0 0 0 0 0 0 0 0 0 PRESSAVG: 361400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361400 0 0 0 0 0 0 0 0 0 ENERGY: 361400 3730.2324 6042.2792 5210.6321 1197.4555 -44.3405 -1833.2863 0.0000 11373.1389 7208.2997 32884.4108 299.7340 25676.1112 32942.9829 300.0290 PRESSURE: 361500 0 0 0 0 0 0 0 0 0 GPRESSURE: 361500 0 0 0 0 0 0 0 0 0 PRESSAVG: 361500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361500 0 0 0 0 0 0 0 0 0 ENERGY: 361500 3749.1711 6009.7669 5177.9073 1179.3855 -44.4328 -1799.2812 0.0000 11370.1722 7207.7729 32850.4618 299.7121 25642.6889 32909.4333 297.7723 PRESSURE: 361600 0 0 0 0 0 0 0 0 0 GPRESSURE: 361600 0 0 0 0 0 0 0 0 0 PRESSAVG: 361600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361600 0 0 0 0 0 0 0 0 0 ENERGY: 361600 3732.7532 6038.1209 5157.3559 1247.0867 -44.3092 -1813.6190 0.0000 11372.5310 7116.9270 32806.8464 295.9346 25689.9195 32872.8870 296.5032 PRESSURE: 361700 0 0 0 0 0 0 0 0 0 GPRESSURE: 361700 0 0 0 0 0 0 0 0 0 PRESSAVG: 361700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361700 0 0 0 0 0 0 0 0 0 ENERGY: 361700 3755.2214 6087.1072 5206.3157 1213.9194 -45.4863 -1848.8937 0.0000 11376.9612 7072.7636 32817.9085 294.0982 25745.1449 32880.2440 296.9715 PRESSURE: 361800 0 0 0 0 0 0 0 0 0 GPRESSURE: 361800 0 0 0 0 0 0 0 0 0 PRESSAVG: 361800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361800 0 0 0 0 0 0 0 0 0 ENERGY: 361800 3698.4739 6078.0467 5179.4818 1177.7240 -45.7240 -1777.2901 0.0000 11383.5103 7091.7735 32785.9962 294.8887 25694.2226 32842.0945 296.0000 PRESSURE: 361900 0 0 0 0 0 0 0 0 0 GPRESSURE: 361900 0 0 0 0 0 0 0 0 0 PRESSAVG: 361900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361900 0 0 0 0 0 0 0 0 0 ENERGY: 361900 3658.9232 6099.7483 5167.9111 1246.1354 -44.1974 -1815.7562 0.0000 11385.3156 7072.7508 32770.8309 294.0977 25698.0800 32828.3974 295.1504 PRESSURE: 362000 0 0 0 0 0 0 0 0 0 GPRESSURE: 362000 0 0 0 0 0 0 0 0 0 PRESSAVG: 362000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362000 0 0 0 0 0 0 0 0 0 TIMING: 362000 CPU: 6927.84, 0.0191303/step Wall: 6960.02, 0.0192104/step, 0.747072 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 362000 3697.1426 6066.0313 5146.2241 1218.0986 -44.6573 -1816.9709 0.0000 11380.0740 7100.8421 32746.7845 295.2658 25645.9424 32807.6179 296.1831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 362000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 362000 WRITING COORDINATES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 362100 0 0 0 0 0 0 0 0 0 GPRESSURE: 362100 0 0 0 0 0 0 0 0 0 PRESSAVG: 362100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362100 0 0 0 0 0 0 0 0 0 ENERGY: 362100 3674.7282 6036.5389 5154.9120 1203.8092 -45.8394 -1820.9715 0.0000 11381.6275 7115.3099 32700.1149 295.8674 25584.8049 32757.8372 296.0896 PRESSURE: 362200 0 0 0 0 0 0 0 0 0 GPRESSURE: 362200 0 0 0 0 0 0 0 0 0 PRESSAVG: 362200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362200 0 0 0 0 0 0 0 0 0 ENERGY: 362200 3772.3737 6068.5326 5150.5297 1221.1112 -45.5735 -1830.7975 0.0000 11389.1407 7071.2508 32796.5678 294.0353 25725.3170 32855.3002 296.5966 PRESSURE: 362300 0 0 0 0 0 0 0 0 0 GPRESSURE: 362300 0 0 0 0 0 0 0 0 0 PRESSAVG: 362300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362300 0 0 0 0 0 0 0 0 0 ENERGY: 362300 3716.6344 6071.4015 5136.5904 1230.3212 -44.7855 -1813.8466 0.0000 11383.9108 7246.9810 32927.2072 301.3425 25680.2262 32987.1722 298.8832 PRESSURE: 362400 0 0 0 0 0 0 0 0 0 GPRESSURE: 362400 0 0 0 0 0 0 0 0 0 PRESSAVG: 362400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362400 0 0 0 0 0 0 0 0 0 ENERGY: 362400 3753.6037 6058.6371 5206.7612 1221.5816 -44.5552 -1853.4702 0.0000 11383.2897 7134.7793 32860.6271 296.6769 25725.8478 32923.6380 299.5907 PRESSURE: 362500 0 0 0 0 0 0 0 0 0 GPRESSURE: 362500 0 0 0 0 0 0 0 0 0 PRESSAVG: 362500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362500 0 0 0 0 0 0 0 0 0 ENERGY: 362500 3727.5863 6057.1933 5194.3920 1170.5110 -42.1205 -1815.5885 0.0000 11377.7175 7181.4644 32851.1555 298.6182 25669.6911 32918.6768 297.8711 PRESSURE: 362600 0 0 0 0 0 0 0 0 0 GPRESSURE: 362600 0 0 0 0 0 0 0 0 0 PRESSAVG: 362600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362600 0 0 0 0 0 0 0 0 0 ENERGY: 362600 3721.1249 5983.4328 5233.5044 1258.9132 -43.5973 -1809.1184 0.0000 11368.2301 7250.7800 32963.2698 301.5005 25712.4898 33030.4919 299.5013 PRESSURE: 362700 0 0 0 0 0 0 0 0 0 GPRESSURE: 362700 0 0 0 0 0 0 0 0 0 PRESSAVG: 362700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362700 0 0 0 0 0 0 0 0 0 ENERGY: 362700 3737.5417 6053.5770 5221.1962 1238.6468 -45.9052 -1813.7568 0.0000 11373.2066 7182.2438 32946.7500 298.6506 25764.5062 33005.1126 300.3668 PRESSURE: 362800 0 0 0 0 0 0 0 0 0 GPRESSURE: 362800 0 0 0 0 0 0 0 0 0 PRESSAVG: 362800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362800 0 0 0 0 0 0 0 0 0 ENERGY: 362800 3811.0028 6051.9704 5183.6881 1244.7584 -45.6175 -1835.8108 0.0000 11381.6086 7159.3083 32950.9082 297.6969 25791.6000 33012.5723 299.4637 PRESSURE: 362900 0 0 0 0 0 0 0 0 0 GPRESSURE: 362900 0 0 0 0 0 0 0 0 0 PRESSAVG: 362900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362900 0 0 0 0 0 0 0 0 0 ENERGY: 362900 3751.2079 6033.2080 5190.1891 1240.7562 -44.0318 -1823.8991 0.0000 11376.4857 7159.5133 32883.4293 297.7054 25723.9160 32941.5646 299.0701 PRESSURE: 363000 0 0 0 0 0 0 0 0 0 GPRESSURE: 363000 0 0 0 0 0 0 0 0 0 PRESSAVG: 363000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363000 0 0 0 0 0 0 0 0 0 TIMING: 363000 CPU: 6946.99, 0.0191506/step Wall: 6979.27, 0.0192562/step, 0.743503 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 363000 3709.8773 6115.7711 5179.4277 1205.0360 -44.7555 -1816.3756 0.0000 11370.5629 7174.7208 32894.2646 298.3378 25719.5439 32959.9844 297.6877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 363000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 363000 WRITING COORDINATES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 363100 0 0 0 0 0 0 0 0 0 GPRESSURE: 363100 0 0 0 0 0 0 0 0 0 PRESSAVG: 363100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363100 0 0 0 0 0 0 0 0 0 ENERGY: 363100 3717.5959 6006.8572 5223.5294 1259.6259 -41.0956 -1838.8896 0.0000 11364.9542 7230.6467 32923.2241 300.6633 25692.5775 32982.3686 299.5859 PRESSURE: 363200 0 0 0 0 0 0 0 0 0 GPRESSURE: 363200 0 0 0 0 0 0 0 0 0 PRESSAVG: 363200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363200 0 0 0 0 0 0 0 0 0 ENERGY: 363200 3721.0794 6113.4670 5169.0195 1201.0119 -42.0993 -1765.7599 0.0000 11371.2113 7148.7571 32916.6870 297.2582 25767.9300 32968.5436 299.2662 PRESSURE: 363300 0 0 0 0 0 0 0 0 0 GPRESSURE: 363300 0 0 0 0 0 0 0 0 0 PRESSAVG: 363300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363300 0 0 0 0 0 0 0 0 0 ENERGY: 363300 3721.7244 5931.7088 5190.4849 1253.3625 -44.0363 -1828.6400 0.0000 11384.0753 7237.4993 32846.1789 300.9482 25608.6796 32914.7328 299.8515 PRESSURE: 363400 0 0 0 0 0 0 0 0 0 GPRESSURE: 363400 0 0 0 0 0 0 0 0 0 PRESSAVG: 363400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363400 0 0 0 0 0 0 0 0 0 ENERGY: 363400 3692.2163 6222.3882 5172.9942 1187.4920 -44.4698 -1855.6466 0.0000 11378.9845 7124.4326 32878.3914 296.2467 25753.9588 32938.1291 297.2147 PRESSURE: 363500 0 0 0 0 0 0 0 0 0 GPRESSURE: 363500 0 0 0 0 0 0 0 0 0 PRESSAVG: 363500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363500 0 0 0 0 0 0 0 0 0 ENERGY: 363500 3714.4906 6014.8937 5168.7304 1236.3413 -44.8143 -1829.8883 0.0000 11384.1248 7156.0791 32799.9573 297.5626 25643.8782 32864.1215 297.7924 PRESSURE: 363600 0 0 0 0 0 0 0 0 0 GPRESSURE: 363600 0 0 0 0 0 0 0 0 0 PRESSAVG: 363600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363600 0 0 0 0 0 0 0 0 0 ENERGY: 363600 3661.0238 6098.3830 5175.4625 1205.6642 -43.8146 -1885.7344 0.0000 11387.8226 7279.1073 32877.9144 302.6784 25598.8071 32942.2350 298.0186 PRESSURE: 363700 0 0 0 0 0 0 0 0 0 GPRESSURE: 363700 0 0 0 0 0 0 0 0 0 PRESSAVG: 363700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363700 0 0 0 0 0 0 0 0 0 ENERGY: 363700 3804.1714 6114.5985 5199.9016 1215.1727 -45.1033 -1884.7380 0.0000 11379.2585 7177.5948 32960.8562 298.4573 25783.2614 33020.6284 299.9952 PRESSURE: 363800 0 0 0 0 0 0 0 0 0 GPRESSURE: 363800 0 0 0 0 0 0 0 0 0 PRESSAVG: 363800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363800 0 0 0 0 0 0 0 0 0 ENERGY: 363800 3705.7032 5978.5012 5178.6247 1214.4324 -43.4895 -1745.1931 0.0000 11374.1430 7277.3916 32940.1134 302.6070 25662.7218 33001.1041 300.7582 PRESSURE: 363900 0 0 0 0 0 0 0 0 0 GPRESSURE: 363900 0 0 0 0 0 0 0 0 0 PRESSAVG: 363900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363900 0 0 0 0 0 0 0 0 0 ENERGY: 363900 3700.0893 6171.1251 5194.5895 1185.6628 -45.2257 -1799.2258 0.0000 11372.1245 7180.8275 32959.9672 298.5917 25779.1397 33024.6277 300.1643 PRESSURE: 364000 0 0 0 0 0 0 0 0 0 GPRESSURE: 364000 0 0 0 0 0 0 0 0 0 PRESSAVG: 364000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364000 0 0 0 0 0 0 0 0 0 TIMING: 364000 CPU: 6966.14, 0.0191543/step Wall: 6998.5, 0.0192222/step, 0.73685 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 364000 3722.4980 6145.6775 5202.0055 1200.5579 -46.0322 -1874.4127 0.0000 11372.9094 7236.6473 32959.8508 300.9128 25723.2034 33021.6687 299.6919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 364000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 364000 WRITING COORDINATES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 364100 0 0 0 0 0 0 0 0 0 GPRESSURE: 364100 0 0 0 0 0 0 0 0 0 PRESSAVG: 364100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364100 0 0 0 0 0 0 0 0 0 ENERGY: 364100 3668.0558 6049.2920 5209.5890 1199.9011 -46.2453 -1858.5773 0.0000 11376.0576 7357.4020 32955.4748 305.9340 25598.0728 33019.5029 300.0121 PRESSURE: 364200 0 0 0 0 0 0 0 0 0 GPRESSURE: 364200 0 0 0 0 0 0 0 0 0 PRESSAVG: 364200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364200 0 0 0 0 0 0 0 0 0 ENERGY: 364200 3688.0686 6026.8827 5184.5306 1272.1989 -46.0605 -1782.4215 0.0000 11363.9463 7265.3562 32972.5013 302.1066 25707.1451 33038.9220 299.3345 LDB: ============= START OF LOAD BALANCING ============== 7004.41 LDB: ============== END OF LOAD BALANCING =============== 7004.41 LDB: =============== DONE WITH MIGRATION ================ 7004.42 PRESSURE: 364300 0 0 0 0 0 0 0 0 0 GPRESSURE: 364300 0 0 0 0 0 0 0 0 0 PRESSAVG: 364300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364300 0 0 0 0 0 0 0 0 0 ENERGY: 364300 3735.4514 6067.8016 5140.8009 1201.6979 -44.3764 -1764.7411 0.0000 11365.4212 7288.2717 32990.3272 303.0594 25702.0555 33051.0852 301.5554 LDB: ============= START OF LOAD BALANCING ============== 7006.36 LDB: ============== END OF LOAD BALANCING =============== 7006.36 LDB: =============== DONE WITH MIGRATION ================ 7006.36 PRESSURE: 364400 0 0 0 0 0 0 0 0 0 GPRESSURE: 364400 0 0 0 0 0 0 0 0 0 PRESSAVG: 364400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364400 0 0 0 0 0 0 0 0 0 ENERGY: 364400 3666.1371 6115.7898 5268.4197 1236.8147 -43.1150 -1853.7055 0.0000 11367.8006 7226.5698 32984.7111 300.4938 25758.1413 33052.1440 300.8563 PRESSURE: 364500 0 0 0 0 0 0 0 0 0 GPRESSURE: 364500 0 0 0 0 0 0 0 0 0 PRESSAVG: 364500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364500 0 0 0 0 0 0 0 0 0 ENERGY: 364500 3688.9438 6009.3103 5231.5396 1243.8414 -45.1653 -1822.9715 0.0000 11373.2643 7260.5317 32939.2943 301.9059 25678.7626 33005.4217 300.2387 PRESSURE: 364600 0 0 0 0 0 0 0 0 0 GPRESSURE: 364600 0 0 0 0 0 0 0 0 0 PRESSAVG: 364600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364600 0 0 0 0 0 0 0 0 0 ENERGY: 364600 3760.8953 6062.6640 5209.1464 1202.1934 -44.2529 -1858.8435 0.0000 11375.1739 7176.3386 32883.3151 298.4050 25706.9765 32952.8164 299.6034 PRESSURE: 364700 0 0 0 0 0 0 0 0 0 GPRESSURE: 364700 0 0 0 0 0 0 0 0 0 PRESSAVG: 364700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364700 0 0 0 0 0 0 0 0 0 ENERGY: 364700 3643.2079 6046.1105 5176.1227 1251.2424 -46.2841 -1793.6221 0.0000 11374.4737 7194.0215 32845.2723 299.1403 25651.2509 32905.7804 299.5586 PRESSURE: 364800 0 0 0 0 0 0 0 0 0 GPRESSURE: 364800 0 0 0 0 0 0 0 0 0 PRESSAVG: 364800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364800 0 0 0 0 0 0 0 0 0 ENERGY: 364800 3723.5227 6024.0550 5182.5523 1236.0232 -47.7819 -1815.4388 0.0000 11377.4019 7130.9896 32811.3239 296.5194 25680.3343 32873.6275 297.2043 PRESSURE: 364900 0 0 0 0 0 0 0 0 0 GPRESSURE: 364900 0 0 0 0 0 0 0 0 0 PRESSAVG: 364900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364900 0 0 0 0 0 0 0 0 0 ENERGY: 364900 3687.1996 6159.0844 5184.3403 1224.1247 -48.3422 -1831.9292 0.0000 11383.6607 7101.1444 32859.2828 295.2783 25758.1384 32920.4567 298.0183 PRESSURE: 365000 0 0 0 0 0 0 0 0 0 GPRESSURE: 365000 0 0 0 0 0 0 0 0 0 PRESSAVG: 365000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365000 0 0 0 0 0 0 0 0 0 TIMING: 365000 CPU: 6985.35, 0.0192023/step Wall: 7017.78, 0.0192802/step, 0.733717 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 365000 3709.0375 6024.6984 5212.9455 1222.6557 -47.5957 -1799.9163 0.0000 11380.6063 7135.4892 32837.9207 296.7065 25702.4315 32903.2139 298.1722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 365100 0 0 0 0 0 0 0 0 0 GPRESSURE: 365100 0 0 0 0 0 0 0 0 0 PRESSAVG: 365100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365100 0 0 0 0 0 0 0 0 0 ENERGY: 365100 3722.8364 6066.0047 5195.6857 1207.9522 -46.6532 -1814.3219 0.0000 11383.2474 7256.7040 32971.4553 301.7468 25714.7513 33030.3325 299.0942 PRESSURE: 365200 0 0 0 0 0 0 0 0 0 GPRESSURE: 365200 0 0 0 0 0 0 0 0 0 PRESSAVG: 365200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365200 0 0 0 0 0 0 0 0 0 ENERGY: 365200 3730.2878 6094.1683 5182.8036 1229.1826 -47.2371 -1810.4955 0.0000 11388.4736 7242.5149 33009.6982 301.1568 25767.1833 33069.9026 299.7951 PRESSURE: 365300 0 0 0 0 0 0 0 0 0 GPRESSURE: 365300 0 0 0 0 0 0 0 0 0 PRESSAVG: 365300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365300 0 0 0 0 0 0 0 0 0 ENERGY: 365300 3713.7466 6082.3884 5210.8180 1209.6784 -47.5588 -1781.3115 0.0000 11386.7682 7180.8478 32955.3771 298.5925 25774.5293 33015.0950 300.2073 PRESSURE: 365400 0 0 0 0 0 0 0 0 0 GPRESSURE: 365400 0 0 0 0 0 0 0 0 0 PRESSAVG: 365400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365400 0 0 0 0 0 0 0 0 0 ENERGY: 365400 3681.5945 6111.1540 5154.0242 1220.5821 -46.9815 -1835.9023 0.0000 11396.4803 7223.5385 32904.4897 300.3677 25680.9512 32969.6102 300.3360 PRESSURE: 365500 0 0 0 0 0 0 0 0 0 GPRESSURE: 365500 0 0 0 0 0 0 0 0 0 PRESSAVG: 365500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365500 0 0 0 0 0 0 0 0 0 ENERGY: 365500 3626.3006 6064.2322 5153.6720 1215.6487 -46.3394 -1757.5926 0.0000 11396.7411 7171.7132 32824.3759 298.2127 25652.6627 32882.4084 297.1662 PRESSURE: 365600 0 0 0 0 0 0 0 0 0 GPRESSURE: 365600 0 0 0 0 0 0 0 0 0 PRESSAVG: 365600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365600 0 0 0 0 0 0 0 0 0 ENERGY: 365600 3705.0865 6046.9891 5196.2791 1251.2304 -43.4964 -1857.4587 0.0000 11397.4606 7079.3847 32775.4754 294.3735 25696.0907 32839.3915 296.8484 PRESSURE: 365700 0 0 0 0 0 0 0 0 0 GPRESSURE: 365700 0 0 0 0 0 0 0 0 0 PRESSAVG: 365700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365700 0 0 0 0 0 0 0 0 0 ENERGY: 365700 3632.2243 5998.9015 5260.5209 1291.5474 -46.0111 -1856.8984 0.0000 11390.9849 7142.8760 32814.1456 297.0136 25671.2696 32872.0232 296.9642 PRESSURE: 365800 0 0 0 0 0 0 0 0 0 GPRESSURE: 365800 0 0 0 0 0 0 0 0 0 PRESSAVG: 365800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365800 0 0 0 0 0 0 0 0 0 ENERGY: 365800 3712.8399 6016.9496 5183.5501 1228.5146 -45.8115 -1768.8665 0.0000 11384.0649 7167.9546 32879.1957 298.0564 25711.2411 32938.8648 297.5783 PRESSURE: 365900 0 0 0 0 0 0 0 0 0 GPRESSURE: 365900 0 0 0 0 0 0 0 0 0 PRESSAVG: 365900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365900 0 0 0 0 0 0 0 0 0 ENERGY: 365900 3710.9134 6051.4522 5170.1557 1205.4905 -45.2683 -1825.5513 0.0000 11379.9740 7196.9824 32844.1486 299.2635 25647.1661 32912.5247 298.8828 PRESSURE: 366000 0 0 0 0 0 0 0 0 0 GPRESSURE: 366000 0 0 0 0 0 0 0 0 0 PRESSAVG: 366000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366000 0 0 0 0 0 0 0 0 0 TIMING: 366000 CPU: 7004.5, 0.0191509/step Wall: 7037.02, 0.0192395/step, 0.726827 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 366000 3727.8046 6037.2442 5151.2481 1249.4044 -44.7584 -1785.8720 0.0000 11380.5411 7251.6060 32967.2179 301.5348 25715.6119 33028.6449 300.0310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 366000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 366000 WRITING COORDINATES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366100 0 0 0 0 0 0 0 0 0 GPRESSURE: 366100 0 0 0 0 0 0 0 0 0 PRESSAVG: 366100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366100 0 0 0 0 0 0 0 0 0 ENERGY: 366100 3694.2352 6033.5880 5185.3218 1269.1940 -43.7229 -1776.5471 0.0000 11372.1415 7368.4733 33102.6839 306.3944 25734.2105 33163.4480 301.8702 PRESSURE: 366200 0 0 0 0 0 0 0 0 0 GPRESSURE: 366200 0 0 0 0 0 0 0 0 0 PRESSAVG: 366200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366200 0 0 0 0 0 0 0 0 0 ENERGY: 366200 3705.7187 6050.9400 5221.9673 1229.6800 -45.6774 -1797.8200 0.0000 11376.1840 7345.5455 33086.5381 305.4410 25740.9926 33150.5499 302.2103 PRESSURE: 366300 0 0 0 0 0 0 0 0 0 GPRESSURE: 366300 0 0 0 0 0 0 0 0 0 PRESSAVG: 366300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366300 0 0 0 0 0 0 0 0 0 ENERGY: 366300 3699.4001 6077.0466 5184.8487 1265.4329 -46.9795 -1750.9245 0.0000 11383.5542 7282.6443 33095.0228 302.8254 25812.3786 33158.9331 302.4177 PRESSURE: 366400 0 0 0 0 0 0 0 0 0 GPRESSURE: 366400 0 0 0 0 0 0 0 0 0 PRESSAVG: 366400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366400 0 0 0 0 0 0 0 0 0 ENERGY: 366400 3776.6378 6011.5898 5242.2509 1261.6691 -46.5653 -1821.8827 0.0000 11380.7105 7236.6667 33041.0768 300.9136 25804.4101 33107.1757 301.4731 PRESSURE: 366500 0 0 0 0 0 0 0 0 0 GPRESSURE: 366500 0 0 0 0 0 0 0 0 0 PRESSAVG: 366500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366500 0 0 0 0 0 0 0 0 0 ENERGY: 366500 3762.5334 6112.1402 5203.9302 1217.6556 -45.7360 -1824.0508 0.0000 11385.8848 7261.1357 33073.4931 301.9311 25812.3574 33135.0676 301.6085 PRESSURE: 366600 0 0 0 0 0 0 0 0 0 GPRESSURE: 366600 0 0 0 0 0 0 0 0 0 PRESSAVG: 366600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366600 0 0 0 0 0 0 0 0 0 ENERGY: 366600 3747.3952 6090.8661 5207.4315 1230.4544 -46.1381 -1772.7230 0.0000 11382.5937 7230.9357 33070.8156 300.6753 25839.8799 33128.9172 302.2759 PRESSURE: 366700 0 0 0 0 0 0 0 0 0 GPRESSURE: 366700 0 0 0 0 0 0 0 0 0 PRESSAVG: 366700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366700 0 0 0 0 0 0 0 0 0 ENERGY: 366700 3752.5595 6043.3887 5161.4430 1218.3858 -42.6823 -1769.5370 0.0000 11381.2740 7236.4556 32981.2873 300.9048 25744.8318 33043.6811 301.9725 PRESSURE: 366800 0 0 0 0 0 0 0 0 0 GPRESSURE: 366800 0 0 0 0 0 0 0 0 0 PRESSAVG: 366800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366800 0 0 0 0 0 0 0 0 0 ENERGY: 366800 3741.2722 6107.9541 5215.5105 1202.9414 -45.1609 -1802.1997 0.0000 11385.9890 7311.3487 33117.6554 304.0190 25806.3066 33181.5627 302.0856 PRESSURE: 366900 0 0 0 0 0 0 0 0 0 GPRESSURE: 366900 0 0 0 0 0 0 0 0 0 PRESSAVG: 366900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366900 0 0 0 0 0 0 0 0 0 ENERGY: 366900 3704.8062 6148.7588 5192.9804 1234.7077 -45.1442 -1778.3565 0.0000 11386.3782 7246.7606 33090.8911 301.3333 25844.1305 33154.1048 302.2727 PRESSURE: 367000 0 0 0 0 0 0 0 0 0 GPRESSURE: 367000 0 0 0 0 0 0 0 0 0 PRESSAVG: 367000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367000 0 0 0 0 0 0 0 0 0 TIMING: 367000 CPU: 7023.64, 0.0191424/step Wall: 7056.26, 0.0192439/step, 0.721645 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 367000 3722.2881 6079.0902 5214.5649 1276.8940 -44.3723 -1776.8853 0.0000 11378.3089 7255.2185 33105.1070 301.6850 25849.8885 33167.9102 302.1072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 367000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 367000 WRITING COORDINATES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 367100 0 0 0 0 0 0 0 0 0 GPRESSURE: 367100 0 0 0 0 0 0 0 0 0 PRESSAVG: 367100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367100 0 0 0 0 0 0 0 0 0 ENERGY: 367100 3785.0130 6141.9720 5170.7938 1253.7360 -44.9034 -1871.6752 0.0000 11379.0631 7254.7360 33068.7353 301.6650 25813.9993 33128.1028 302.6742 PRESSURE: 367200 0 0 0 0 0 0 0 0 0 GPRESSURE: 367200 0 0 0 0 0 0 0 0 0 PRESSAVG: 367200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367200 0 0 0 0 0 0 0 0 0 ENERGY: 367200 3774.5322 6043.4697 5221.7407 1232.6266 -44.6639 -1829.0857 0.0000 11372.6920 7216.4064 32987.7182 300.0711 25771.3118 33053.0760 300.9932 PRESSURE: 367300 0 0 0 0 0 0 0 0 0 GPRESSURE: 367300 0 0 0 0 0 0 0 0 0 PRESSAVG: 367300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367300 0 0 0 0 0 0 0 0 0 ENERGY: 367300 3770.1548 6156.0257 5222.9987 1227.2128 -45.2488 -1797.8918 0.0000 11377.5417 7184.0353 33094.8284 298.7251 25910.7931 33157.8870 302.8947 PRESSURE: 367400 0 0 0 0 0 0 0 0 0 GPRESSURE: 367400 0 0 0 0 0 0 0 0 0 PRESSAVG: 367400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367400 0 0 0 0 0 0 0 0 0 ENERGY: 367400 3812.4399 6054.8317 5184.7293 1233.5261 -44.3255 -1779.5573 0.0000 11375.7532 7223.6687 33061.0660 300.3731 25837.3973 33120.5114 302.2839 PRESSURE: 367500 0 0 0 0 0 0 0 0 0 GPRESSURE: 367500 0 0 0 0 0 0 0 0 0 PRESSAVG: 367500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367500 0 0 0 0 0 0 0 0 0 ENERGY: 367500 3716.1314 6092.2094 5239.1923 1198.9090 -43.1379 -1802.2040 0.0000 11380.5178 7263.8694 33045.4874 302.0447 25781.6180 33110.7523 301.8775 PRESSURE: 367600 0 0 0 0 0 0 0 0 0 GPRESSURE: 367600 0 0 0 0 0 0 0 0 0 PRESSAVG: 367600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367600 0 0 0 0 0 0 0 0 0 ENERGY: 367600 3776.4074 6103.6684 5190.5661 1229.8520 -42.4935 -1834.0730 0.0000 11381.7630 7337.4494 33143.1398 305.1043 25805.6903 33208.1863 302.8774 PRESSURE: 367700 0 0 0 0 0 0 0 0 0 GPRESSURE: 367700 0 0 0 0 0 0 0 0 0 PRESSAVG: 367700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367700 0 0 0 0 0 0 0 0 0 ENERGY: 367700 3745.5940 6054.2736 5154.1826 1243.6624 -42.6221 -1763.8740 0.0000 11378.3299 7320.3512 33089.8977 304.3933 25769.5464 33154.7626 303.5340 PRESSURE: 367800 0 0 0 0 0 0 0 0 0 GPRESSURE: 367800 0 0 0 0 0 0 0 0 0 PRESSAVG: 367800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367800 0 0 0 0 0 0 0 0 0 ENERGY: 367800 3723.6088 6078.7313 5188.7393 1219.2386 -43.5168 -1780.7923 0.0000 11379.7785 7265.5851 33031.3726 302.1161 25765.7875 33095.6498 301.8042 PRESSURE: 367900 0 0 0 0 0 0 0 0 0 GPRESSURE: 367900 0 0 0 0 0 0 0 0 0 PRESSAVG: 367900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367900 0 0 0 0 0 0 0 0 0 ENERGY: 367900 3733.5899 5956.5374 5254.7328 1247.5759 -42.7835 -1806.3113 0.0000 11379.3184 7336.2303 33058.8899 305.0536 25722.6597 33121.7309 301.4724 PRESSURE: 368000 0 0 0 0 0 0 0 0 0 GPRESSURE: 368000 0 0 0 0 0 0 0 0 0 PRESSAVG: 368000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368000 0 0 0 0 0 0 0 0 0 TIMING: 368000 CPU: 7042.76, 0.019124/step Wall: 7075.45, 0.0191896/step, 0.714281 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 368000 3770.2962 6124.9266 5205.9113 1224.9217 -43.6324 -1819.8837 0.0000 11386.9272 7149.5670 32999.0339 297.2918 25849.4670 33055.5605 300.6667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 368000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 368000 WRITING COORDINATES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 368100 0 0 0 0 0 0 0 0 0 GPRESSURE: 368100 0 0 0 0 0 0 0 0 0 PRESSAVG: 368100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368100 0 0 0 0 0 0 0 0 0 ENERGY: 368100 3762.3237 6104.9334 5205.9994 1225.0136 -44.3557 -1833.4717 0.0000 11391.2374 7213.7093 33025.3892 299.9590 25811.6800 33091.7801 300.2503 PRESSURE: 368200 0 0 0 0 0 0 0 0 0 GPRESSURE: 368200 0 0 0 0 0 0 0 0 0 PRESSAVG: 368200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368200 0 0 0 0 0 0 0 0 0 ENERGY: 368200 3747.1980 6142.7336 5233.7653 1222.4016 -43.6024 -1843.2878 0.0000 11387.1554 7181.6746 33028.0383 298.6269 25846.3637 33095.7679 301.5165 LDB: ============= START OF LOAD BALANCING ============== 7081.33 LDB: ============== END OF LOAD BALANCING =============== 7081.36 LDB: =============== DONE WITH MIGRATION ================ 7081.37 PRESSURE: 368300 0 0 0 0 0 0 0 0 0 GPRESSURE: 368300 0 0 0 0 0 0 0 0 0 PRESSAVG: 368300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368300 0 0 0 0 0 0 0 0 0 ENERGY: 368300 3830.5957 6018.2008 5242.8157 1263.4083 -44.4475 -1885.0268 0.0000 11379.6480 7147.8043 32952.9985 297.2185 25805.1941 33014.7708 300.8147 LDB: ============= START OF LOAD BALANCING ============== 7083.32 LDB: ============== END OF LOAD BALANCING =============== 7083.32 LDB: =============== DONE WITH MIGRATION ================ 7083.32 PRESSURE: 368400 0 0 0 0 0 0 0 0 0 GPRESSURE: 368400 0 0 0 0 0 0 0 0 0 PRESSAVG: 368400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368400 0 0 0 0 0 0 0 0 0 ENERGY: 368400 3782.3440 6033.2095 5168.8855 1227.4060 -45.6026 -1806.5544 0.0000 11375.2360 7205.5075 32940.4315 299.6179 25734.9240 33007.1836 300.1432 PRESSURE: 368500 0 0 0 0 0 0 0 0 0 GPRESSURE: 368500 0 0 0 0 0 0 0 0 0 PRESSAVG: 368500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368500 0 0 0 0 0 0 0 0 0 ENERGY: 368500 3771.3160 6082.5759 5196.4000 1211.2520 -45.7170 -1814.1298 0.0000 11378.7784 7148.8454 32929.3209 297.2618 25780.4755 32991.4673 300.8563 PRESSURE: 368600 0 0 0 0 0 0 0 0 0 GPRESSURE: 368600 0 0 0 0 0 0 0 0 0 PRESSAVG: 368600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368600 0 0 0 0 0 0 0 0 0 ENERGY: 368600 3800.6616 6079.8358 5170.3424 1225.0186 -45.0695 -1859.8727 0.0000 11377.0007 7140.5481 32888.4649 296.9168 25747.9168 32951.3073 299.4751 PRESSURE: 368700 0 0 0 0 0 0 0 0 0 GPRESSURE: 368700 0 0 0 0 0 0 0 0 0 PRESSAVG: 368700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368700 0 0 0 0 0 0 0 0 0 ENERGY: 368700 3773.2462 6005.8815 5191.2621 1226.1378 -45.5364 -1820.3573 0.0000 11381.5455 7177.9818 32890.1612 298.4734 25712.1795 32949.6283 298.8845 PRESSURE: 368800 0 0 0 0 0 0 0 0 0 GPRESSURE: 368800 0 0 0 0 0 0 0 0 0 PRESSAVG: 368800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368800 0 0 0 0 0 0 0 0 0 ENERGY: 368800 3669.7081 6095.0345 5165.4837 1207.0270 -44.3915 -1875.5997 0.0000 11373.7653 7275.4678 32866.4952 302.5270 25591.0274 32932.6757 299.8725 PRESSURE: 368900 0 0 0 0 0 0 0 0 0 GPRESSURE: 368900 0 0 0 0 0 0 0 0 0 PRESSAVG: 368900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368900 0 0 0 0 0 0 0 0 0 ENERGY: 368900 3714.2656 6051.0389 5174.0728 1225.7513 -44.8947 -1824.9214 0.0000 11375.8219 7213.1243 32884.2587 299.9347 25671.1344 32940.4134 298.2894 PRESSURE: 369000 0 0 0 0 0 0 0 0 0 GPRESSURE: 369000 0 0 0 0 0 0 0 0 0 PRESSAVG: 369000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369000 0 0 0 0 0 0 0 0 0 TIMING: 369000 CPU: 7061.88, 0.019114/step Wall: 7094.7, 0.019246/step, 0.711032 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 369000 3736.8641 6106.7640 5229.4192 1226.1972 -43.9082 -1769.0351 0.0000 11374.4869 7138.3050 32999.0931 296.8235 25860.7881 33054.8426 299.1886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 369000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 369000 WRITING COORDINATES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 369100 0 0 0 0 0 0 0 0 0 GPRESSURE: 369100 0 0 0 0 0 0 0 0 0 PRESSAVG: 369100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369100 0 0 0 0 0 0 0 0 0 ENERGY: 369100 3747.0865 6064.7879 5165.5207 1242.9141 -45.3243 -1856.1853 0.0000 11386.2736 7261.5827 32966.6560 301.9496 25705.0733 33034.6005 299.2455 PRESSURE: 369200 0 0 0 0 0 0 0 0 0 GPRESSURE: 369200 0 0 0 0 0 0 0 0 0 PRESSAVG: 369200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369200 0 0 0 0 0 0 0 0 0 ENERGY: 369200 3710.9173 6038.0380 5212.4638 1254.3346 -43.1787 -1771.7578 0.0000 11376.3159 7158.0632 32935.1964 297.6451 25777.1332 32998.6413 300.0310 PRESSURE: 369300 0 0 0 0 0 0 0 0 0 GPRESSURE: 369300 0 0 0 0 0 0 0 0 0 PRESSAVG: 369300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369300 0 0 0 0 0 0 0 0 0 ENERGY: 369300 3689.8665 6093.6909 5176.0758 1203.2609 -44.3170 -1773.4602 0.0000 11373.5046 7194.7294 32913.3509 299.1698 25718.6216 32974.5421 298.5007 PRESSURE: 369400 0 0 0 0 0 0 0 0 0 GPRESSURE: 369400 0 0 0 0 0 0 0 0 0 PRESSAVG: 369400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369400 0 0 0 0 0 0 0 0 0 ENERGY: 369400 3666.5809 6063.5139 5191.9337 1219.5322 -43.7048 -1758.0484 0.0000 11369.9922 7177.9068 32887.7064 298.4703 25709.7996 32952.1302 298.4611 PRESSURE: 369500 0 0 0 0 0 0 0 0 0 GPRESSURE: 369500 0 0 0 0 0 0 0 0 0 PRESSAVG: 369500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369500 0 0 0 0 0 0 0 0 0 ENERGY: 369500 3793.2919 5971.6503 5182.1906 1212.5517 -44.6617 -1836.9774 0.0000 11366.5397 7256.6035 32901.1886 301.7426 25644.5851 32961.7148 298.7926 PRESSURE: 369600 0 0 0 0 0 0 0 0 0 GPRESSURE: 369600 0 0 0 0 0 0 0 0 0 PRESSAVG: 369600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369600 0 0 0 0 0 0 0 0 0 ENERGY: 369600 3743.0670 6036.0722 5222.3732 1220.0696 -46.2210 -1794.7401 0.0000 11369.8637 7205.9447 32956.4293 299.6361 25750.4846 33021.5746 299.8122 PRESSURE: 369700 0 0 0 0 0 0 0 0 0 GPRESSURE: 369700 0 0 0 0 0 0 0 0 0 PRESSAVG: 369700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369700 0 0 0 0 0 0 0 0 0 ENERGY: 369700 3752.7545 6133.1362 5262.8729 1241.4379 -45.3862 -1887.2349 0.0000 11370.8355 7149.4241 32977.8400 297.2859 25828.4159 33036.4612 299.5599 PRESSURE: 369800 0 0 0 0 0 0 0 0 0 GPRESSURE: 369800 0 0 0 0 0 0 0 0 0 PRESSAVG: 369800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369800 0 0 0 0 0 0 0 0 0 ENERGY: 369800 3780.4320 6069.6742 5179.7939 1252.5642 -46.4388 -1824.2555 0.0000 11380.8137 7119.3080 32911.8917 296.0336 25792.5837 32971.5200 300.0471 PRESSURE: 369900 0 0 0 0 0 0 0 0 0 GPRESSURE: 369900 0 0 0 0 0 0 0 0 0 PRESSAVG: 369900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369900 0 0 0 0 0 0 0 0 0 ENERGY: 369900 3734.0504 6147.4486 5196.1766 1238.1731 -46.5006 -1827.7267 0.0000 11379.8974 7101.9611 32923.4799 295.3123 25821.5188 32985.5715 298.4818 PRESSURE: 370000 0 0 0 0 0 0 0 0 0 GPRESSURE: 370000 0 0 0 0 0 0 0 0 0 PRESSAVG: 370000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370000 0 0 0 0 0 0 0 0 0 TIMING: 370000 CPU: 7080.96, 0.0190834/step Wall: 7113.87, 0.0191786/step, 0.703217 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370000 3763.2857 6053.6999 5172.2028 1212.1659 -45.4179 -1777.4123 0.0000 11374.4356 7237.8622 32990.8218 300.9633 25752.9596 33050.9229 299.9349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 370100 0 0 0 0 0 0 0 0 0 GPRESSURE: 370100 0 0 0 0 0 0 0 0 0 PRESSAVG: 370100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370100 0 0 0 0 0 0 0 0 0 ENERGY: 370100 3747.8312 6145.7808 5178.9965 1234.8602 -45.9395 -1758.7035 0.0000 11373.2727 7189.6006 33065.6989 298.9565 25876.0983 33122.9543 299.9687 PRESSURE: 370200 0 0 0 0 0 0 0 0 0 GPRESSURE: 370200 0 0 0 0 0 0 0 0 0 PRESSAVG: 370200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370200 0 0 0 0 0 0 0 0 0 ENERGY: 370200 3692.7222 6169.3762 5184.5608 1213.6087 -46.9904 -1743.9764 0.0000 11376.5873 7127.5410 32973.4295 296.3760 25845.8885 33032.0874 301.4342 PRESSURE: 370300 0 0 0 0 0 0 0 0 0 GPRESSURE: 370300 0 0 0 0 0 0 0 0 0 PRESSAVG: 370300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370300 0 0 0 0 0 0 0 0 0 ENERGY: 370300 3777.5954 6150.3166 5153.0495 1165.1640 -48.5757 -1817.2685 0.0000 11373.7396 7175.1203 32929.1412 298.3544 25754.0209 32991.9532 298.5972 PRESSURE: 370400 0 0 0 0 0 0 0 0 0 GPRESSURE: 370400 0 0 0 0 0 0 0 0 0 PRESSAVG: 370400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370400 0 0 0 0 0 0 0 0 0 ENERGY: 370400 3687.4136 6190.1604 5190.9920 1205.5882 -47.5025 -1798.8569 0.0000 11373.8415 7149.8106 32951.4468 297.3020 25801.6362 33008.3475 299.4573 PRESSURE: 370500 0 0 0 0 0 0 0 0 0 GPRESSURE: 370500 0 0 0 0 0 0 0 0 0 PRESSAVG: 370500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370500 0 0 0 0 0 0 0 0 0 ENERGY: 370500 3730.6326 6071.9989 5204.1123 1249.1542 -46.6942 -1817.2418 0.0000 11377.9653 7221.0487 32990.9760 300.2642 25769.9273 33055.6070 299.5654 PRESSURE: 370600 0 0 0 0 0 0 0 0 0 GPRESSURE: 370600 0 0 0 0 0 0 0 0 0 PRESSAVG: 370600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370600 0 0 0 0 0 0 0 0 0 ENERGY: 370600 3733.7554 6042.7079 5204.4430 1235.6459 -47.0624 -1755.6468 0.0000 11387.2681 7188.9116 32990.0227 298.9279 25801.1111 33051.6166 300.0264 PRESSURE: 370700 0 0 0 0 0 0 0 0 0 GPRESSURE: 370700 0 0 0 0 0 0 0 0 0 PRESSAVG: 370700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370700 0 0 0 0 0 0 0 0 0 ENERGY: 370700 3691.8319 6097.0749 5149.8178 1245.5567 -47.4991 -1813.5100 0.0000 11388.7723 7161.2922 32873.3368 297.7794 25712.0445 32929.8417 298.5664 PRESSURE: 370800 0 0 0 0 0 0 0 0 0 GPRESSURE: 370800 0 0 0 0 0 0 0 0 0 PRESSAVG: 370800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370800 0 0 0 0 0 0 0 0 0 ENERGY: 370800 3706.0456 6008.7426 5244.6711 1233.8071 -47.1737 -1778.7930 0.0000 11390.2152 7057.3013 32814.8162 293.4553 25757.5149 32869.2301 298.4106 PRESSURE: 370900 0 0 0 0 0 0 0 0 0 GPRESSURE: 370900 0 0 0 0 0 0 0 0 0 PRESSAVG: 370900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370900 0 0 0 0 0 0 0 0 0 ENERGY: 370900 3725.8432 6075.7874 5177.2346 1219.8443 -46.7968 -1854.7791 0.0000 11385.9160 7214.5167 32897.5663 299.9926 25683.0496 32954.2579 296.9852 PRESSURE: 371000 0 0 0 0 0 0 0 0 0 GPRESSURE: 371000 0 0 0 0 0 0 0 0 0 PRESSAVG: 371000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371000 0 0 0 0 0 0 0 0 0 TIMING: 371000 CPU: 7100.06, 0.0190976/step Wall: 7133.06, 0.0191894/step, 0.698279 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 371000 3649.2657 6075.1489 5241.9589 1227.1730 -46.9197 -1812.8536 0.0000 11386.3656 7215.1470 32935.2860 300.0188 25720.1389 32994.8723 299.7175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 371000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 371000 WRITING COORDINATES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371100 0 0 0 0 0 0 0 0 0 GPRESSURE: 371100 0 0 0 0 0 0 0 0 0 PRESSAVG: 371100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371100 0 0 0 0 0 0 0 0 0 ENERGY: 371100 3698.7744 6131.3716 5239.0245 1249.9062 -47.8057 -1915.7174 0.0000 11386.7504 7206.6091 32948.9131 299.6637 25742.3041 33018.0511 299.4690 PRESSURE: 371200 0 0 0 0 0 0 0 0 0 GPRESSURE: 371200 0 0 0 0 0 0 0 0 0 PRESSAVG: 371200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371200 0 0 0 0 0 0 0 0 0 ENERGY: 371200 3715.8495 6047.8197 5220.2102 1246.7733 -46.4553 -1759.1650 0.0000 11381.3804 7299.7963 33106.2091 303.5386 25806.4129 33162.8528 300.5106 PRESSURE: 371300 0 0 0 0 0 0 0 0 0 GPRESSURE: 371300 0 0 0 0 0 0 0 0 0 PRESSAVG: 371300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371300 0 0 0 0 0 0 0 0 0 ENERGY: 371300 3731.0169 6071.7218 5217.7101 1258.1059 -45.7408 -1826.1174 0.0000 11389.7723 7287.1361 33083.6049 303.0122 25796.4688 33145.0779 301.8876 PRESSURE: 371400 0 0 0 0 0 0 0 0 0 GPRESSURE: 371400 0 0 0 0 0 0 0 0 0 PRESSAVG: 371400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371400 0 0 0 0 0 0 0 0 0 ENERGY: 371400 3790.2407 6112.5594 5205.4964 1199.7729 -44.8481 -1829.2167 0.0000 11388.1158 7271.0379 33093.1583 302.3428 25822.1204 33152.6952 302.0197 PRESSURE: 371500 0 0 0 0 0 0 0 0 0 GPRESSURE: 371500 0 0 0 0 0 0 0 0 0 PRESSAVG: 371500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371500 0 0 0 0 0 0 0 0 0 ENERGY: 371500 3726.4188 6076.7939 5195.4623 1250.7945 -44.6191 -1834.1201 0.0000 11385.2375 7315.6753 33071.6432 304.1989 25755.9679 33133.7292 302.9521 PRESSURE: 371600 0 0 0 0 0 0 0 0 0 GPRESSURE: 371600 0 0 0 0 0 0 0 0 0 PRESSAVG: 371600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371600 0 0 0 0 0 0 0 0 0 ENERGY: 371600 3720.2205 6109.8028 5192.6610 1250.8649 -44.8138 -1833.2984 0.0000 11383.9121 7196.2268 32975.5758 299.2320 25779.3491 33039.2058 299.6564 PRESSURE: 371700 0 0 0 0 0 0 0 0 0 GPRESSURE: 371700 0 0 0 0 0 0 0 0 0 PRESSAVG: 371700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371700 0 0 0 0 0 0 0 0 0 ENERGY: 371700 3805.4997 6163.7171 5220.7466 1189.1977 -43.9821 -1841.6577 0.0000 11377.0168 7168.0844 33038.6225 298.0618 25870.5381 33100.8907 300.3768 PRESSURE: 371800 0 0 0 0 0 0 0 0 0 GPRESSURE: 371800 0 0 0 0 0 0 0 0 0 PRESSAVG: 371800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371800 0 0 0 0 0 0 0 0 0 ENERGY: 371800 3754.4610 6054.0687 5201.3966 1240.7888 -43.1416 -1795.6745 0.0000 11375.8159 7224.8357 33012.5507 300.4216 25787.7149 33079.7470 300.6943 PRESSURE: 371900 0 0 0 0 0 0 0 0 0 GPRESSURE: 371900 0 0 0 0 0 0 0 0 0 PRESSAVG: 371900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371900 0 0 0 0 0 0 0 0 0 ENERGY: 371900 3769.0613 6090.7102 5161.4895 1224.2476 -44.1276 -1784.5752 0.0000 11395.4979 7120.5768 32932.8806 296.0864 25812.3037 32993.8391 299.4981 PRESSURE: 372000 0 0 0 0 0 0 0 0 0 GPRESSURE: 372000 0 0 0 0 0 0 0 0 0 PRESSAVG: 372000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372000 0 0 0 0 0 0 0 0 0 TIMING: 372000 CPU: 7119.17, 0.0191094/step Wall: 7152.24, 0.0191779/step, 0.692537 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 372000 3734.9258 6038.1656 5192.6650 1223.0602 -45.1373 -1807.3502 0.0000 11410.4822 7168.0348 32914.8461 298.0598 25746.8114 32975.4462 298.2779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 372000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 372000 WRITING COORDINATES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 372100 0 0 0 0 0 0 0 0 0 GPRESSURE: 372100 0 0 0 0 0 0 0 0 0 PRESSAVG: 372100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372100 0 0 0 0 0 0 0 0 0 ENERGY: 372100 3761.4930 6020.9784 5220.4003 1257.0569 -45.1772 -1788.2153 0.0000 11408.0711 7125.3598 32959.9671 296.2853 25834.6073 33019.1700 299.5201 PRESSURE: 372200 0 0 0 0 0 0 0 0 0 GPRESSURE: 372200 0 0 0 0 0 0 0 0 0 PRESSAVG: 372200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372200 0 0 0 0 0 0 0 0 0 ENERGY: 372200 3743.4247 6117.0867 5135.1947 1206.8207 -46.6623 -1825.0305 0.0000 11402.1994 7169.3447 32902.3781 298.1142 25733.0334 32961.9871 299.1680 LDB: ============= START OF LOAD BALANCING ============== 7158.12 LDB: ============== END OF LOAD BALANCING =============== 7158.13 LDB: =============== DONE WITH MIGRATION ================ 7158.13 PRESSURE: 372300 0 0 0 0 0 0 0 0 0 GPRESSURE: 372300 0 0 0 0 0 0 0 0 0 PRESSAVG: 372300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372300 0 0 0 0 0 0 0 0 0 ENERGY: 372300 3767.0898 6015.5875 5167.2240 1229.3842 -45.3314 -1795.9376 0.0000 11389.6692 7167.7848 32895.4705 298.0494 25727.6856 32955.0570 299.6246 LDB: ============= START OF LOAD BALANCING ============== 7160.05 LDB: ============== END OF LOAD BALANCING =============== 7160.05 LDB: =============== DONE WITH MIGRATION ================ 7160.05 PRESSURE: 372400 0 0 0 0 0 0 0 0 0 GPRESSURE: 372400 0 0 0 0 0 0 0 0 0 PRESSAVG: 372400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372400 0 0 0 0 0 0 0 0 0 ENERGY: 372400 3702.6673 5999.8075 5160.9000 1246.2713 -42.9020 -1762.3843 0.0000 11389.3869 7193.7734 32887.5200 299.1300 25693.7467 32950.4858 298.2161 PRESSURE: 372500 0 0 0 0 0 0 0 0 0 GPRESSURE: 372500 0 0 0 0 0 0 0 0 0 PRESSAVG: 372500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372500 0 0 0 0 0 0 0 0 0 ENERGY: 372500 3719.5321 6012.9652 5194.0325 1226.2307 -41.8545 -1795.6279 0.0000 11394.0007 7130.0642 32839.3430 296.4809 25709.2788 32901.2841 298.2211 PRESSURE: 372600 0 0 0 0 0 0 0 0 0 GPRESSURE: 372600 0 0 0 0 0 0 0 0 0 PRESSAVG: 372600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372600 0 0 0 0 0 0 0 0 0 ENERGY: 372600 3702.5429 5969.5686 5178.5791 1204.3286 -40.7144 -1726.1057 0.0000 11384.4928 7194.4728 32867.1647 299.1591 25672.6919 32925.7914 298.1322 PRESSURE: 372700 0 0 0 0 0 0 0 0 0 GPRESSURE: 372700 0 0 0 0 0 0 0 0 0 PRESSAVG: 372700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372700 0 0 0 0 0 0 0 0 0 ENERGY: 372700 3780.5768 6042.0368 5183.6152 1252.3495 -41.9440 -1889.5752 0.0000 11381.3460 7182.2885 32890.6936 298.6525 25708.4051 32960.0283 298.2437 PRESSURE: 372800 0 0 0 0 0 0 0 0 0 GPRESSURE: 372800 0 0 0 0 0 0 0 0 0 PRESSAVG: 372800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372800 0 0 0 0 0 0 0 0 0 ENERGY: 372800 3715.5642 6096.2074 5178.1042 1217.9092 -42.3767 -1797.6759 0.0000 11377.9679 7187.1229 32932.8232 298.8535 25745.7003 32992.1382 298.2895 PRESSURE: 372900 0 0 0 0 0 0 0 0 0 GPRESSURE: 372900 0 0 0 0 0 0 0 0 0 PRESSAVG: 372900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372900 0 0 0 0 0 0 0 0 0 ENERGY: 372900 3697.9311 6126.0610 5129.6152 1212.4023 -43.7208 -1833.0654 0.0000 11381.0895 7265.1812 32935.4941 302.0993 25670.3129 32995.5170 299.2651 PRESSURE: 373000 0 0 0 0 0 0 0 0 0 GPRESSURE: 373000 0 0 0 0 0 0 0 0 0 PRESSAVG: 373000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373000 0 0 0 0 0 0 0 0 0 TIMING: 373000 CPU: 7138.27, 0.0191071/step Wall: 7171.42, 0.0191827/step, 0.687382 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 373000 3789.2355 6080.6871 5155.9526 1201.7325 -45.1268 -1828.1511 0.0000 11391.2515 7198.0436 32943.6249 299.3076 25745.5813 33007.3970 299.4897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 373000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 373000 WRITING COORDINATES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 373100 0 0 0 0 0 0 0 0 0 GPRESSURE: 373100 0 0 0 0 0 0 0 0 0 PRESSAVG: 373100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373100 0 0 0 0 0 0 0 0 0 ENERGY: 373100 3814.7193 6014.3365 5162.4647 1220.6922 -43.5095 -1843.0508 0.0000 11396.8987 7168.1531 32890.7041 298.0647 25722.5510 32952.1229 298.4743 PRESSURE: 373200 0 0 0 0 0 0 0 0 0 GPRESSURE: 373200 0 0 0 0 0 0 0 0 0 PRESSAVG: 373200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373200 0 0 0 0 0 0 0 0 0 ENERGY: 373200 3702.7131 6082.6851 5134.7941 1225.3870 -41.4404 -1776.9617 0.0000 11396.7300 7201.2889 32925.1960 299.4425 25723.9071 32985.8453 299.2265 PRESSURE: 373300 0 0 0 0 0 0 0 0 0 GPRESSURE: 373300 0 0 0 0 0 0 0 0 0 PRESSAVG: 373300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373300 0 0 0 0 0 0 0 0 0 ENERGY: 373300 3741.6053 6052.3494 5153.8361 1237.3380 -40.9494 -1823.1129 0.0000 11391.5191 7263.8978 32976.4835 302.0459 25712.5857 33035.4513 300.4921 PRESSURE: 373400 0 0 0 0 0 0 0 0 0 GPRESSURE: 373400 0 0 0 0 0 0 0 0 0 PRESSAVG: 373400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373400 0 0 0 0 0 0 0 0 0 ENERGY: 373400 3740.6430 6091.8905 5190.3376 1241.2958 -42.7440 -1832.9471 0.0000 11387.0042 7249.8462 33025.3262 301.4616 25775.4800 33086.7358 301.4564 PRESSURE: 373500 0 0 0 0 0 0 0 0 0 GPRESSURE: 373500 0 0 0 0 0 0 0 0 0 PRESSAVG: 373500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373500 0 0 0 0 0 0 0 0 0 ENERGY: 373500 3727.0209 6099.0547 5159.7739 1229.8716 -43.7538 -1771.6932 0.0000 11393.1603 7217.4737 33010.9081 300.1155 25793.4344 33073.8479 300.8061 PRESSURE: 373600 0 0 0 0 0 0 0 0 0 GPRESSURE: 373600 0 0 0 0 0 0 0 0 0 PRESSAVG: 373600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373600 0 0 0 0 0 0 0 0 0 ENERGY: 373600 3837.4549 6142.5854 5158.2320 1185.3373 -42.0708 -1842.4786 0.0000 11388.1369 7185.3902 33012.5874 298.7814 25827.1971 33073.7272 301.8450 PRESSURE: 373700 0 0 0 0 0 0 0 0 0 GPRESSURE: 373700 0 0 0 0 0 0 0 0 0 PRESSAVG: 373700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373700 0 0 0 0 0 0 0 0 0 ENERGY: 373700 3806.2774 6062.6585 5174.3768 1203.5334 -44.2719 -1747.6394 0.0000 11391.7597 7290.0720 33136.7666 303.1343 25846.6946 33198.6530 302.1910 PRESSURE: 373800 0 0 0 0 0 0 0 0 0 GPRESSURE: 373800 0 0 0 0 0 0 0 0 0 PRESSAVG: 373800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373800 0 0 0 0 0 0 0 0 0 ENERGY: 373800 3779.0094 6097.4696 5154.9906 1228.6401 -43.4745 -1788.9646 0.0000 11382.6696 7207.0802 33017.4206 299.6833 25810.3403 33079.0160 301.8457 PRESSURE: 373900 0 0 0 0 0 0 0 0 0 GPRESSURE: 373900 0 0 0 0 0 0 0 0 0 PRESSAVG: 373900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373900 0 0 0 0 0 0 0 0 0 ENERGY: 373900 3710.5562 6094.0179 5152.8356 1239.2700 -43.7755 -1776.8368 0.0000 11386.5777 7264.5353 33027.1804 302.0724 25762.6451 33093.0669 300.6610 PRESSURE: 374000 0 0 0 0 0 0 0 0 0 GPRESSURE: 374000 0 0 0 0 0 0 0 0 0 PRESSAVG: 374000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374000 0 0 0 0 0 0 0 0 0 TIMING: 374000 CPU: 7157.31, 0.0190395/step Wall: 7190.59, 0.0191632/step, 0.681359 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 374000 3708.3149 6173.0919 5132.9932 1206.7229 -45.1525 -1806.2848 0.0000 11391.1548 7156.2998 32917.1401 297.5718 25760.8403 32981.9002 300.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 374000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 374000 WRITING COORDINATES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 374100 0 0 0 0 0 0 0 0 0 GPRESSURE: 374100 0 0 0 0 0 0 0 0 0 PRESSAVG: 374100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374100 0 0 0 0 0 0 0 0 0 ENERGY: 374100 3730.5906 5992.4061 5188.3834 1228.8422 -45.2381 -1740.3152 0.0000 11386.6345 7189.8309 32931.1344 298.9661 25741.3035 32989.0952 298.9813 PRESSURE: 374200 0 0 0 0 0 0 0 0 0 GPRESSURE: 374200 0 0 0 0 0 0 0 0 0 PRESSAVG: 374200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374200 0 0 0 0 0 0 0 0 0 ENERGY: 374200 3807.9364 6056.1835 5169.9460 1223.0401 -43.9940 -1824.2678 0.0000 11388.9749 7106.9956 32884.8146 295.5216 25777.8190 32938.7120 299.0017 PRESSURE: 374300 0 0 0 0 0 0 0 0 0 GPRESSURE: 374300 0 0 0 0 0 0 0 0 0 PRESSAVG: 374300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374300 0 0 0 0 0 0 0 0 0 ENERGY: 374300 3775.4828 6177.5241 5180.9403 1213.0600 -43.3645 -1855.6871 0.0000 11382.6113 7106.1920 32936.7589 295.4882 25830.5669 33001.5243 298.0756 PRESSURE: 374400 0 0 0 0 0 0 0 0 0 GPRESSURE: 374400 0 0 0 0 0 0 0 0 0 PRESSAVG: 374400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374400 0 0 0 0 0 0 0 0 0 ENERGY: 374400 3724.9959 6087.3586 5180.9094 1186.0761 -44.3006 -1785.9368 0.0000 11382.4253 7236.3225 32967.8503 300.8993 25731.5278 33038.7629 298.1804 PRESSURE: 374500 0 0 0 0 0 0 0 0 0 GPRESSURE: 374500 0 0 0 0 0 0 0 0 0 PRESSAVG: 374500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374500 0 0 0 0 0 0 0 0 0 ENERGY: 374500 3767.4339 6092.3343 5173.4666 1233.3986 -45.1115 -1791.8002 0.0000 11386.8519 7154.9281 32971.5018 297.5148 25816.5737 33030.9789 299.8914 PRESSURE: 374600 0 0 0 0 0 0 0 0 0 GPRESSURE: 374600 0 0 0 0 0 0 0 0 0 PRESSAVG: 374600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374600 0 0 0 0 0 0 0 0 0 ENERGY: 374600 3727.0771 6046.2355 5172.9703 1252.0872 -44.2073 -1757.6688 0.0000 11377.3081 7166.1116 32939.9136 297.9798 25773.8020 32996.7721 299.7725 PRESSURE: 374700 0 0 0 0 0 0 0 0 0 GPRESSURE: 374700 0 0 0 0 0 0 0 0 0 PRESSAVG: 374700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374700 0 0 0 0 0 0 0 0 0 ENERGY: 374700 3690.5104 6102.1102 5137.0741 1186.6092 -45.9520 -1843.1468 0.0000 11383.4127 7255.7625 32866.3802 301.7076 25610.6177 32934.4851 299.5474 PRESSURE: 374800 0 0 0 0 0 0 0 0 0 GPRESSURE: 374800 0 0 0 0 0 0 0 0 0 PRESSAVG: 374800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374800 0 0 0 0 0 0 0 0 0 ENERGY: 374800 3682.6956 6078.3938 5150.2421 1250.7264 -45.0626 -1833.6023 0.0000 11379.6640 7203.8855 32866.9426 299.5505 25663.0571 32937.7648 298.4849 PRESSURE: 374900 0 0 0 0 0 0 0 0 0 GPRESSURE: 374900 0 0 0 0 0 0 0 0 0 PRESSAVG: 374900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374900 0 0 0 0 0 0 0 0 0 ENERGY: 374900 3676.2281 6095.5923 5171.4927 1244.4625 -45.9709 -1763.7103 0.0000 11373.9775 7099.2162 32851.2882 295.1982 25752.0720 32914.8778 297.8559 PRESSURE: 375000 0 0 0 0 0 0 0 0 0 GPRESSURE: 375000 0 0 0 0 0 0 0 0 0 PRESSAVG: 375000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375000 0 0 0 0 0 0 0 0 0 TIMING: 375000 CPU: 7176.42, 0.0191092/step Wall: 7209.77, 0.0191817/step, 0.676687 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 375000 3603.9364 6075.6354 5151.5465 1229.9062 -46.0590 -1754.4126 0.0000 11374.1146 7249.0946 32883.7620 301.4304 25634.6675 32949.0009 298.8160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 375100 0 0 0 0 0 0 0 0 0 GPRESSURE: 375100 0 0 0 0 0 0 0 0 0 PRESSAVG: 375100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375100 0 0 0 0 0 0 0 0 0 ENERGY: 375100 3647.8966 6062.7663 5206.3566 1226.3241 -45.0126 -1808.5062 0.0000 11371.5001 7129.7213 32791.0463 296.4666 25661.3250 32852.1226 297.4891 PRESSURE: 375200 0 0 0 0 0 0 0 0 0 GPRESSURE: 375200 0 0 0 0 0 0 0 0 0 PRESSAVG: 375200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375200 0 0 0 0 0 0 0 0 0 ENERGY: 375200 3707.2203 6086.1254 5208.2454 1171.0468 -45.6438 -1827.9907 0.0000 11373.0743 7190.2164 32862.2940 298.9821 25672.0776 32924.1529 297.3085 PRESSURE: 375300 0 0 0 0 0 0 0 0 0 GPRESSURE: 375300 0 0 0 0 0 0 0 0 0 PRESSAVG: 375300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375300 0 0 0 0 0 0 0 0 0 ENERGY: 375300 3698.5820 6185.6208 5215.6559 1164.7804 -44.5942 -1846.3015 0.0000 11377.8578 7076.4676 32828.0686 294.2522 25751.6011 32883.0014 297.4860 PRESSURE: 375400 0 0 0 0 0 0 0 0 0 GPRESSURE: 375400 0 0 0 0 0 0 0 0 0 PRESSAVG: 375400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375400 0 0 0 0 0 0 0 0 0 ENERGY: 375400 3715.4820 6201.1538 5209.8492 1209.4907 -42.9084 -1799.8081 0.0000 11382.8615 7106.4237 32982.5443 295.4979 25876.1206 33039.5518 298.7443 PRESSURE: 375500 0 0 0 0 0 0 0 0 0 GPRESSURE: 375500 0 0 0 0 0 0 0 0 0 PRESSAVG: 375500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375500 0 0 0 0 0 0 0 0 0 ENERGY: 375500 3772.6615 5982.3432 5216.6564 1231.5874 -44.3011 -1817.1360 0.0000 11382.4797 7223.5740 32947.8651 300.3692 25724.2911 33009.0140 300.4520 PRESSURE: 375600 0 0 0 0 0 0 0 0 0 GPRESSURE: 375600 0 0 0 0 0 0 0 0 0 PRESSAVG: 375600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375600 0 0 0 0 0 0 0 0 0 ENERGY: 375600 3697.6698 6128.4091 5176.7534 1197.6823 -44.5358 -1796.5615 0.0000 11380.8942 7272.0427 33012.3542 302.3846 25740.3115 33077.8532 301.0975 PRESSURE: 375700 0 0 0 0 0 0 0 0 0 GPRESSURE: 375700 0 0 0 0 0 0 0 0 0 PRESSAVG: 375700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375700 0 0 0 0 0 0 0 0 0 ENERGY: 375700 3742.1564 6164.1318 5209.9457 1226.2528 -46.0352 -1889.4731 0.0000 11385.4395 7118.7164 32911.1342 296.0090 25792.4179 32971.1188 299.4559 PRESSURE: 375800 0 0 0 0 0 0 0 0 0 GPRESSURE: 375800 0 0 0 0 0 0 0 0 0 PRESSAVG: 375800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375800 0 0 0 0 0 0 0 0 0 ENERGY: 375800 3725.8359 6103.2139 5193.2283 1203.8893 -44.6328 -1833.6014 0.0000 11384.5298 7197.8532 32930.3161 299.2997 25732.4630 32990.7061 299.5492 PRESSURE: 375900 0 0 0 0 0 0 0 0 0 GPRESSURE: 375900 0 0 0 0 0 0 0 0 0 PRESSAVG: 375900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375900 0 0 0 0 0 0 0 0 0 ENERGY: 375900 3676.1707 6138.2946 5172.4769 1224.2346 -45.2148 -1746.2962 0.0000 11371.4547 7070.9467 32862.0673 294.0227 25791.1206 32918.1299 297.9569 PRESSURE: 376000 0 0 0 0 0 0 0 0 0 GPRESSURE: 376000 0 0 0 0 0 0 0 0 0 PRESSAVG: 376000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376000 0 0 0 0 0 0 0 0 0 TIMING: 376000 CPU: 7195.51, 0.0190861/step Wall: 7228.92, 0.0191553/step, 0.670434 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 376000 3734.7217 6042.4512 5184.6845 1236.0620 -44.8823 -1837.2306 0.0000 11370.2203 7220.4788 32906.5056 300.2405 25686.0268 32966.9366 297.7919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 376000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 376000 WRITING COORDINATES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 376100 0 0 0 0 0 0 0 0 0 GPRESSURE: 376100 0 0 0 0 0 0 0 0 0 PRESSAVG: 376100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376100 0 0 0 0 0 0 0 0 0 ENERGY: 376100 3697.8056 6013.5311 5214.2256 1256.4491 -44.1088 -1869.0541 0.0000 11374.1058 7161.1522 32804.1065 297.7736 25642.9543 32864.9771 297.7505 PRESSURE: 376200 0 0 0 0 0 0 0 0 0 GPRESSURE: 376200 0 0 0 0 0 0 0 0 0 PRESSAVG: 376200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376200 0 0 0 0 0 0 0 0 0 ENERGY: 376200 3725.2915 5969.7670 5202.7404 1272.7968 -45.6842 -1746.0910 0.0000 11374.6560 7077.9930 32831.4695 294.3157 25753.4765 32885.0285 297.4753 LDB: ============= START OF LOAD BALANCING ============== 7234.8 LDB: ============== END OF LOAD BALANCING =============== 7234.8 LDB: =============== DONE WITH MIGRATION ================ 7234.81 PRESSURE: 376300 0 0 0 0 0 0 0 0 0 GPRESSURE: 376300 0 0 0 0 0 0 0 0 0 PRESSAVG: 376300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376300 0 0 0 0 0 0 0 0 0 ENERGY: 376300 3669.2699 5932.9027 5180.4491 1232.1363 -47.7453 -1732.4867 0.0000 11377.8766 7220.0118 32832.4144 300.2211 25612.4026 32892.4997 296.8171 LDB: ============= START OF LOAD BALANCING ============== 7236.73 LDB: ============== END OF LOAD BALANCING =============== 7236.73 LDB: =============== DONE WITH MIGRATION ================ 7236.73 PRESSURE: 376400 0 0 0 0 0 0 0 0 0 GPRESSURE: 376400 0 0 0 0 0 0 0 0 0 PRESSAVG: 376400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376400 0 0 0 0 0 0 0 0 0 ENERGY: 376400 3765.9165 6028.3211 5176.3561 1221.8509 -47.7728 -1788.7113 0.0000 11386.7189 7210.7906 32953.4699 299.8376 25742.6793 33013.2126 298.4789 PRESSURE: 376500 0 0 0 0 0 0 0 0 0 GPRESSURE: 376500 0 0 0 0 0 0 0 0 0 PRESSAVG: 376500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376500 0 0 0 0 0 0 0 0 0 ENERGY: 376500 3762.7898 6012.8602 5185.1481 1196.0387 -47.6179 -1795.8614 0.0000 11385.5950 7282.2768 32981.2295 302.8101 25698.9527 33038.7881 300.4128 PRESSURE: 376600 0 0 0 0 0 0 0 0 0 GPRESSURE: 376600 0 0 0 0 0 0 0 0 0 PRESSAVG: 376600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376600 0 0 0 0 0 0 0 0 0 ENERGY: 376600 3648.1535 6085.9293 5201.7658 1242.2559 -46.3165 -1805.8235 0.0000 11384.6668 7277.8678 32988.4990 302.6268 25710.6313 33050.3428 301.0476 PRESSURE: 376700 0 0 0 0 0 0 0 0 0 GPRESSURE: 376700 0 0 0 0 0 0 0 0 0 PRESSAVG: 376700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376700 0 0 0 0 0 0 0 0 0 ENERGY: 376700 3792.9944 6058.2743 5223.9407 1240.7750 -45.3348 -1886.6863 0.0000 11392.1911 7158.8978 32935.0522 297.6798 25776.1544 32993.3982 300.2720 PRESSURE: 376800 0 0 0 0 0 0 0 0 0 GPRESSURE: 376800 0 0 0 0 0 0 0 0 0 PRESSAVG: 376800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376800 0 0 0 0 0 0 0 0 0 ENERGY: 376800 3769.1711 6057.8391 5209.5015 1223.9064 -46.5106 -1861.8159 0.0000 11392.6871 7257.6581 33002.4367 301.7865 25744.7786 33066.6202 299.8625 PRESSURE: 376900 0 0 0 0 0 0 0 0 0 GPRESSURE: 376900 0 0 0 0 0 0 0 0 0 PRESSAVG: 376900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376900 0 0 0 0 0 0 0 0 0 ENERGY: 376900 3732.5748 6026.4004 5219.3166 1229.1654 -46.4100 -1806.1231 0.0000 11381.7645 7176.8719 32913.5606 298.4272 25736.6887 32979.3048 300.0473 PRESSURE: 377000 0 0 0 0 0 0 0 0 0 GPRESSURE: 377000 0 0 0 0 0 0 0 0 0 PRESSAVG: 377000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377000 0 0 0 0 0 0 0 0 0 TIMING: 377000 CPU: 7214.58, 0.0190742/step Wall: 7248.08, 0.0191512/step, 0.664973 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 377000 3718.8357 6154.9357 5202.7519 1207.1092 -46.7821 -1855.2602 0.0000 11382.8923 7139.1250 32903.6075 296.8576 25764.4825 32962.5297 298.4977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 377000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 377000 WRITING COORDINATES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 377100 0 0 0 0 0 0 0 0 0 GPRESSURE: 377100 0 0 0 0 0 0 0 0 0 PRESSAVG: 377100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377100 0 0 0 0 0 0 0 0 0 ENERGY: 377100 3800.8104 5974.8360 5195.9709 1248.0029 -46.5247 -1830.9464 0.0000 11384.1101 7112.0254 32838.2847 295.7308 25726.2593 32892.5894 298.1238 PRESSURE: 377200 0 0 0 0 0 0 0 0 0 GPRESSURE: 377200 0 0 0 0 0 0 0 0 0 PRESSAVG: 377200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377200 0 0 0 0 0 0 0 0 0 ENERGY: 377200 3761.9623 6074.9435 5187.1588 1200.5201 -46.6792 -1877.6937 0.0000 11368.0721 7120.5809 32788.8650 296.0865 25668.2840 32852.0335 297.0441 PRESSURE: 377300 0 0 0 0 0 0 0 0 0 GPRESSURE: 377300 0 0 0 0 0 0 0 0 0 PRESSAVG: 377300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377300 0 0 0 0 0 0 0 0 0 ENERGY: 377300 3736.3234 6110.1889 5187.8658 1173.5520 -45.7365 -1797.5366 0.0000 11369.9747 7129.4397 32864.0715 296.4549 25734.6319 32919.2270 297.9438 PRESSURE: 377400 0 0 0 0 0 0 0 0 0 GPRESSURE: 377400 0 0 0 0 0 0 0 0 0 PRESSAVG: 377400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377400 0 0 0 0 0 0 0 0 0 ENERGY: 377400 3727.3326 6094.7897 5166.5467 1238.4302 -44.3967 -1771.3812 0.0000 11375.2548 7173.1013 32959.6774 298.2704 25786.5761 33022.5680 299.4110 PRESSURE: 377500 0 0 0 0 0 0 0 0 0 GPRESSURE: 377500 0 0 0 0 0 0 0 0 0 PRESSAVG: 377500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377500 0 0 0 0 0 0 0 0 0 ENERGY: 377500 3743.0082 6146.4144 5187.3546 1213.5011 -45.6069 -1839.4802 0.0000 11377.0636 7136.9087 32919.1634 296.7655 25782.2548 32978.8783 299.6580 PRESSURE: 377600 0 0 0 0 0 0 0 0 0 GPRESSURE: 377600 0 0 0 0 0 0 0 0 0 PRESSAVG: 377600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377600 0 0 0 0 0 0 0 0 0 ENERGY: 377600 3781.9088 6065.5117 5187.7771 1228.3248 -44.9191 -1832.5157 0.0000 11369.5303 7160.9249 32916.5427 297.7641 25755.6179 32973.6887 299.5549 PRESSURE: 377700 0 0 0 0 0 0 0 0 0 GPRESSURE: 377700 0 0 0 0 0 0 0 0 0 PRESSAVG: 377700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377700 0 0 0 0 0 0 0 0 0 ENERGY: 377700 3739.1753 6030.7743 5159.6229 1255.1371 -43.2649 -1819.1507 0.0000 11366.9528 7215.4074 32904.6542 300.0296 25689.2468 32964.7851 298.9300 PRESSURE: 377800 0 0 0 0 0 0 0 0 0 GPRESSURE: 377800 0 0 0 0 0 0 0 0 0 PRESSAVG: 377800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377800 0 0 0 0 0 0 0 0 0 ENERGY: 377800 3705.4541 6076.7097 5190.9781 1205.5469 -44.5987 -1774.3202 0.0000 11373.7901 7113.1716 32846.7316 295.7784 25733.5600 32903.3578 298.4575 PRESSURE: 377900 0 0 0 0 0 0 0 0 0 GPRESSURE: 377900 0 0 0 0 0 0 0 0 0 PRESSAVG: 377900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377900 0 0 0 0 0 0 0 0 0 ENERGY: 377900 3694.4275 6018.1658 5202.5331 1244.9324 -45.0026 -1840.9874 0.0000 11371.8690 7198.0480 32843.9858 299.3078 25645.9378 32908.1855 297.1284 PRESSURE: 378000 0 0 0 0 0 0 0 0 0 GPRESSURE: 378000 0 0 0 0 0 0 0 0 0 PRESSAVG: 378000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378000 0 0 0 0 0 0 0 0 0 TIMING: 378000 CPU: 7233.68, 0.0190927/step Wall: 7267.28, 0.0192094/step, 0.661656 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 378000 3752.4552 6030.1494 5168.2437 1214.5258 -43.9263 -1770.3326 0.0000 11381.1432 7128.7711 32861.0295 296.4271 25732.2584 32920.3667 298.0415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 378000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 378000 WRITING COORDINATES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 378100 0 0 0 0 0 0 0 0 0 GPRESSURE: 378100 0 0 0 0 0 0 0 0 0 PRESSAVG: 378100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378100 0 0 0 0 0 0 0 0 0 ENERGY: 378100 3760.4728 6022.4130 5160.1488 1222.3721 -44.9073 -1787.8907 0.0000 11386.3217 7146.6763 32865.6066 297.1716 25718.9303 32925.6005 296.4586 PRESSURE: 378200 0 0 0 0 0 0 0 0 0 GPRESSURE: 378200 0 0 0 0 0 0 0 0 0 PRESSAVG: 378200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378200 0 0 0 0 0 0 0 0 0 ENERGY: 378200 3768.4414 5979.5250 5158.3749 1210.0736 -46.1729 -1823.2707 0.0000 11390.3265 7255.0357 32892.3334 301.6774 25637.2977 32959.0661 299.1008 PRESSURE: 378300 0 0 0 0 0 0 0 0 0 GPRESSURE: 378300 0 0 0 0 0 0 0 0 0 PRESSAVG: 378300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378300 0 0 0 0 0 0 0 0 0 ENERGY: 378300 3807.7418 6052.2661 5140.0009 1234.6734 -46.8264 -1817.0415 0.0000 11375.6929 7241.8481 32988.3553 301.1290 25746.5073 33052.5749 300.2096 PRESSURE: 378400 0 0 0 0 0 0 0 0 0 GPRESSURE: 378400 0 0 0 0 0 0 0 0 0 PRESSAVG: 378400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378400 0 0 0 0 0 0 0 0 0 ENERGY: 378400 3760.7624 5983.8751 5230.7461 1224.6715 -44.7671 -1851.4801 0.0000 11377.4183 7252.6872 32933.9133 301.5798 25681.2262 33000.3411 299.7893 PRESSURE: 378500 0 0 0 0 0 0 0 0 0 GPRESSURE: 378500 0 0 0 0 0 0 0 0 0 PRESSAVG: 378500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378500 0 0 0 0 0 0 0 0 0 ENERGY: 378500 3763.3642 6026.5120 5179.6266 1196.8946 -45.6043 -1840.5556 0.0000 11374.6774 7218.1537 32873.0685 300.1438 25654.9148 32937.3281 298.5436 PRESSURE: 378600 0 0 0 0 0 0 0 0 0 GPRESSURE: 378600 0 0 0 0 0 0 0 0 0 PRESSAVG: 378600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378600 0 0 0 0 0 0 0 0 0 ENERGY: 378600 3654.6408 6049.4079 5199.2539 1209.5598 -45.4714 -1746.3875 0.0000 11368.4284 7185.5574 32874.9894 298.7884 25689.4319 32929.2325 298.8013 PRESSURE: 378700 0 0 0 0 0 0 0 0 0 GPRESSURE: 378700 0 0 0 0 0 0 0 0 0 PRESSAVG: 378700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378700 0 0 0 0 0 0 0 0 0 ENERGY: 378700 3806.0273 6024.2830 5163.4293 1266.0635 -46.6814 -1853.3674 0.0000 11372.6353 7237.5034 32969.8930 300.9484 25732.3896 33027.4076 300.4147 PRESSURE: 378800 0 0 0 0 0 0 0 0 0 GPRESSURE: 378800 0 0 0 0 0 0 0 0 0 PRESSAVG: 378800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378800 0 0 0 0 0 0 0 0 0 ENERGY: 378800 3734.4015 6043.2277 5191.5270 1251.2022 -47.0164 -1850.8486 0.0000 11362.5076 7221.3999 32906.4009 300.2788 25685.0009 32972.1620 300.1206 PRESSURE: 378900 0 0 0 0 0 0 0 0 0 GPRESSURE: 378900 0 0 0 0 0 0 0 0 0 PRESSAVG: 378900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378900 0 0 0 0 0 0 0 0 0 ENERGY: 378900 3761.1126 6087.3989 5161.3713 1230.9296 -44.8341 -1775.6402 0.0000 11366.4279 7101.3068 32888.0728 295.2851 25786.7660 32950.0350 299.2493 PRESSURE: 379000 0 0 0 0 0 0 0 0 0 GPRESSURE: 379000 0 0 0 0 0 0 0 0 0 PRESSAVG: 379000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379000 0 0 0 0 0 0 0 0 0 TIMING: 379000 CPU: 7252.77, 0.0190894/step Wall: 7286.45, 0.0191626/step, 0.654721 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 379000 3740.4248 6023.9094 5153.3230 1239.1930 -46.7456 -1860.9323 0.0000 11374.1501 7173.1308 32796.4531 298.2717 25623.3224 32860.5585 298.7631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 379000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 379000 WRITING COORDINATES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 379100 0 0 0 0 0 0 0 0 0 GPRESSURE: 379100 0 0 0 0 0 0 0 0 0 PRESSAVG: 379100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379100 0 0 0 0 0 0 0 0 0 ENERGY: 379100 3682.1742 6030.8655 5206.9281 1237.1870 -45.2315 -1842.0428 0.0000 11373.2873 7106.1132 32749.2809 295.4849 25643.1677 32812.3357 297.1203 PRESSURE: 379200 0 0 0 0 0 0 0 0 0 GPRESSURE: 379200 0 0 0 0 0 0 0 0 0 PRESSAVG: 379200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379200 0 0 0 0 0 0 0 0 0 ENERGY: 379200 3769.8512 6082.2207 5178.0221 1208.0656 -46.5952 -1870.2333 0.0000 11387.4246 6997.4319 32706.1874 290.9658 25708.7556 32767.8973 295.0039 PRESSURE: 379300 0 0 0 0 0 0 0 0 0 GPRESSURE: 379300 0 0 0 0 0 0 0 0 0 PRESSAVG: 379300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379300 0 0 0 0 0 0 0 0 0 ENERGY: 379300 3763.4828 5996.7524 5167.1617 1198.4290 -45.3489 -1795.8358 0.0000 11382.0972 7115.6473 32782.3858 295.8814 25666.7384 32838.8202 295.6577 PRESSURE: 379400 0 0 0 0 0 0 0 0 0 GPRESSURE: 379400 0 0 0 0 0 0 0 0 0 PRESSAVG: 379400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379400 0 0 0 0 0 0 0 0 0 ENERGY: 379400 3693.7840 6002.8838 5196.0778 1217.9995 -47.7929 -1820.7981 0.0000 11386.1884 7163.0935 32791.4360 297.8543 25628.3424 32854.5309 296.3698 PRESSURE: 379500 0 0 0 0 0 0 0 0 0 GPRESSURE: 379500 0 0 0 0 0 0 0 0 0 PRESSAVG: 379500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379500 0 0 0 0 0 0 0 0 0 ENERGY: 379500 3655.6934 6000.9154 5162.4322 1248.9028 -46.2384 -1800.5553 0.0000 11390.3105 7097.8228 32709.2834 295.1402 25611.4606 32769.8588 296.2630 PRESSURE: 379600 0 0 0 0 0 0 0 0 0 GPRESSURE: 379600 0 0 0 0 0 0 0 0 0 PRESSAVG: 379600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379600 0 0 0 0 0 0 0 0 0 ENERGY: 379600 3645.6519 6032.3129 5178.6602 1239.4902 -46.8833 -1815.1679 0.0000 11392.4813 7039.4444 32665.9897 292.7127 25626.5453 32722.8019 294.4900 PRESSURE: 379700 0 0 0 0 0 0 0 0 0 GPRESSURE: 379700 0 0 0 0 0 0 0 0 0 PRESSAVG: 379700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379700 0 0 0 0 0 0 0 0 0 ENERGY: 379700 3715.3851 5996.9350 5180.6653 1250.0640 -44.7828 -1828.9469 0.0000 11386.2422 7027.9184 32683.4803 292.2335 25655.5620 32747.4357 294.6030 PRESSURE: 379800 0 0 0 0 0 0 0 0 0 GPRESSURE: 379800 0 0 0 0 0 0 0 0 0 PRESSAVG: 379800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379800 0 0 0 0 0 0 0 0 0 ENERGY: 379800 3701.6007 6083.2655 5198.1694 1202.2638 -44.9530 -1846.5155 0.0000 11391.4002 7046.6729 32731.9041 293.0133 25685.2312 32794.3034 295.4871 PRESSURE: 379900 0 0 0 0 0 0 0 0 0 GPRESSURE: 379900 0 0 0 0 0 0 0 0 0 PRESSAVG: 379900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379900 0 0 0 0 0 0 0 0 0 ENERGY: 379900 3744.0289 6037.6179 5154.6038 1223.2171 -44.7381 -1855.5550 0.0000 11379.9912 7060.8739 32700.0397 293.6038 25639.1658 32764.9855 295.1468 PRESSURE: 380000 0 0 0 0 0 0 0 0 0 GPRESSURE: 380000 0 0 0 0 0 0 0 0 0 PRESSAVG: 380000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380000 0 0 0 0 0 0 0 0 0 TIMING: 380000 CPU: 7271.85, 0.0190866/step Wall: 7305.61, 0.0191653/step, 0.64949 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380000 3740.4927 6040.2611 5146.6481 1222.4676 -46.9574 -1838.6893 0.0000 11378.6391 7090.3997 32733.2615 294.8316 25642.8618 32795.3618 296.0169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 380100 0 0 0 0 0 0 0 0 0 GPRESSURE: 380100 0 0 0 0 0 0 0 0 0 PRESSAVG: 380100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380100 0 0 0 0 0 0 0 0 0 ENERGY: 380100 3673.5045 6121.1674 5136.1656 1182.9686 -45.2741 -1815.3175 0.0000 11383.0372 7140.6875 32776.9391 296.9226 25636.2517 32840.4062 295.6551 PRESSURE: 380200 0 0 0 0 0 0 0 0 0 GPRESSURE: 380200 0 0 0 0 0 0 0 0 0 PRESSAVG: 380200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380200 0 0 0 0 0 0 0 0 0 ENERGY: 380200 3695.4899 6034.5299 5182.0649 1186.7298 -43.6844 -1790.7935 0.0000 11376.0146 7117.0983 32757.4496 295.9417 25640.3514 32818.1355 296.4872 LDB: ============= START OF LOAD BALANCING ============== 7311.5 LDB: ============== END OF LOAD BALANCING =============== 7311.5 LDB: =============== DONE WITH MIGRATION ================ 7311.5 PRESSURE: 380300 0 0 0 0 0 0 0 0 0 GPRESSURE: 380300 0 0 0 0 0 0 0 0 0 PRESSAVG: 380300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380300 0 0 0 0 0 0 0 0 0 ENERGY: 380300 3725.6909 5972.6063 5199.6987 1212.5404 -46.2360 -1809.3397 0.0000 11375.6679 7171.1641 32801.7926 298.1899 25630.6285 32862.0456 297.3526 LDB: ============= START OF LOAD BALANCING ============== 7313.43 LDB: ============== END OF LOAD BALANCING =============== 7313.43 LDB: =============== DONE WITH MIGRATION ================ 7313.43 PRESSURE: 380400 0 0 0 0 0 0 0 0 0 GPRESSURE: 380400 0 0 0 0 0 0 0 0 0 PRESSAVG: 380400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380400 0 0 0 0 0 0 0 0 0 ENERGY: 380400 3738.9628 6051.0043 5198.0737 1173.9580 -45.6266 -1855.6311 0.0000 11379.9700 7129.2784 32769.9895 296.4482 25640.7111 32832.8209 296.9731 PRESSURE: 380500 0 0 0 0 0 0 0 0 0 GPRESSURE: 380500 0 0 0 0 0 0 0 0 0 PRESSAVG: 380500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380500 0 0 0 0 0 0 0 0 0 ENERGY: 380500 3705.0909 6098.0683 5164.0885 1234.5866 -45.4228 -1815.3619 0.0000 11372.1501 7178.3348 32891.5347 298.4881 25713.1999 32953.1789 298.1923 PRESSURE: 380600 0 0 0 0 0 0 0 0 0 GPRESSURE: 380600 0 0 0 0 0 0 0 0 0 PRESSAVG: 380600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380600 0 0 0 0 0 0 0 0 0 ENERGY: 380600 3656.2885 5978.8523 5141.8821 1273.1325 -47.0490 -1793.3632 0.0000 11377.9321 7251.3300 32839.0055 301.5233 25587.6754 32894.7370 298.8558 PRESSURE: 380700 0 0 0 0 0 0 0 0 0 GPRESSURE: 380700 0 0 0 0 0 0 0 0 0 PRESSAVG: 380700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380700 0 0 0 0 0 0 0 0 0 ENERGY: 380700 3691.7188 6048.2653 5175.5021 1233.1649 -45.0053 -1846.1293 0.0000 11381.5522 7249.5087 32888.5774 301.4476 25639.0686 32952.5806 298.5081 PRESSURE: 380800 0 0 0 0 0 0 0 0 0 GPRESSURE: 380800 0 0 0 0 0 0 0 0 0 PRESSAVG: 380800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380800 0 0 0 0 0 0 0 0 0 ENERGY: 380800 3745.0403 6032.1296 5186.5319 1232.8292 -46.8055 -1808.7277 0.0000 11379.3368 7174.8788 32895.2135 298.3443 25720.3347 32959.9405 298.2748 PRESSURE: 380900 0 0 0 0 0 0 0 0 0 GPRESSURE: 380900 0 0 0 0 0 0 0 0 0 PRESSAVG: 380900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380900 0 0 0 0 0 0 0 0 0 ENERGY: 380900 3731.4459 6104.3712 5187.9072 1206.9484 -45.8486 -1836.7069 0.0000 11375.5475 7182.7140 32906.3787 298.6701 25723.6648 32968.1024 299.3861 PRESSURE: 381000 0 0 0 0 0 0 0 0 0 GPRESSURE: 381000 0 0 0 0 0 0 0 0 0 PRESSAVG: 381000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381000 0 0 0 0 0 0 0 0 0 TIMING: 381000 CPU: 7290.98, 0.0191283/step Wall: 7324.81, 0.0191963/step, 0.645209 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 381000 3720.8409 6128.0358 5185.9109 1211.6811 -45.3549 -1818.3160 0.0000 11372.2493 7192.2594 32947.3065 299.0671 25755.0471 33009.5226 299.5379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 381000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 381000 WRITING COORDINATES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 381100 0 0 0 0 0 0 0 0 0 GPRESSURE: 381100 0 0 0 0 0 0 0 0 0 PRESSAVG: 381100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381100 0 0 0 0 0 0 0 0 0 ENERGY: 381100 3722.6326 6090.2614 5184.2596 1220.8403 -43.4285 -1797.3496 0.0000 11360.8237 7263.0381 33001.0775 302.0102 25738.0394 33061.6438 301.1840 PRESSURE: 381200 0 0 0 0 0 0 0 0 0 GPRESSURE: 381200 0 0 0 0 0 0 0 0 0 PRESSAVG: 381200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381200 0 0 0 0 0 0 0 0 0 ENERGY: 381200 3717.7148 6074.8172 5158.7117 1214.9478 -43.7358 -1755.1534 0.0000 11373.5016 7255.3532 32996.1572 301.6906 25740.8040 33057.6459 302.4433 PRESSURE: 381300 0 0 0 0 0 0 0 0 0 GPRESSURE: 381300 0 0 0 0 0 0 0 0 0 PRESSAVG: 381300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381300 0 0 0 0 0 0 0 0 0 ENERGY: 381300 3776.6780 6044.9738 5171.8552 1221.8496 -44.6248 -1811.0179 0.0000 11376.0372 7240.0250 32975.7762 301.0532 25735.7512 33041.3116 301.2020 PRESSURE: 381400 0 0 0 0 0 0 0 0 0 GPRESSURE: 381400 0 0 0 0 0 0 0 0 0 PRESSAVG: 381400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381400 0 0 0 0 0 0 0 0 0 ENERGY: 381400 3758.4456 6026.5936 5191.5070 1236.2458 -44.5294 -1797.9490 0.0000 11377.9322 7227.8477 32976.0935 300.5469 25748.2458 33041.3984 300.0904 PRESSURE: 381500 0 0 0 0 0 0 0 0 0 GPRESSURE: 381500 0 0 0 0 0 0 0 0 0 PRESSAVG: 381500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381500 0 0 0 0 0 0 0 0 0 ENERGY: 381500 3790.7682 5963.7345 5190.6371 1285.7377 -44.8109 -1842.6107 0.0000 11381.8646 7207.3015 32932.6221 299.6925 25725.3206 32992.2565 299.1337 PRESSURE: 381600 0 0 0 0 0 0 0 0 0 GPRESSURE: 381600 0 0 0 0 0 0 0 0 0 PRESSAVG: 381600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381600 0 0 0 0 0 0 0 0 0 ENERGY: 381600 3648.2951 6016.1972 5199.8546 1242.7346 -44.4664 -1840.6917 0.0000 11380.2599 7184.9051 32787.0885 298.7613 25602.1833 32845.1640 297.8614 PRESSURE: 381700 0 0 0 0 0 0 0 0 0 GPRESSURE: 381700 0 0 0 0 0 0 0 0 0 PRESSAVG: 381700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381700 0 0 0 0 0 0 0 0 0 ENERGY: 381700 3732.3710 5983.3730 5205.8273 1231.2583 -45.5684 -1781.1039 0.0000 11381.7748 7207.7477 32915.6799 299.7111 25707.9321 32973.0674 299.1466 PRESSURE: 381800 0 0 0 0 0 0 0 0 0 GPRESSURE: 381800 0 0 0 0 0 0 0 0 0 PRESSAVG: 381800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381800 0 0 0 0 0 0 0 0 0 ENERGY: 381800 3756.1314 6040.6622 5155.7813 1202.7572 -45.6657 -1788.5419 0.0000 11387.7919 7198.1503 32907.0668 299.3120 25708.9164 32974.7426 298.6653 PRESSURE: 381900 0 0 0 0 0 0 0 0 0 GPRESSURE: 381900 0 0 0 0 0 0 0 0 0 PRESSAVG: 381900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381900 0 0 0 0 0 0 0 0 0 ENERGY: 381900 3734.3181 5973.4198 5145.5558 1243.5193 -43.9675 -1766.0155 0.0000 11386.6210 7254.9429 32928.3938 301.6736 25673.4509 32998.7923 299.6797 PRESSURE: 382000 0 0 0 0 0 0 0 0 0 GPRESSURE: 382000 0 0 0 0 0 0 0 0 0 PRESSAVG: 382000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382000 0 0 0 0 0 0 0 0 0 TIMING: 382000 CPU: 7310.06, 0.0190785/step Wall: 7344, 0.0191866/step, 0.639554 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 382000 3737.2967 6144.3413 5157.0202 1211.8890 -45.8317 -1803.0036 0.0000 11387.9689 7157.3319 32947.0126 297.6147 25789.6808 33011.0084 299.5294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 382000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 382000 WRITING COORDINATES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 382100 0 0 0 0 0 0 0 0 0 GPRESSURE: 382100 0 0 0 0 0 0 0 0 0 PRESSAVG: 382100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382100 0 0 0 0 0 0 0 0 0 ENERGY: 382100 3736.8149 6076.0766 5195.3218 1201.9677 -46.6285 -1786.1221 0.0000 11383.4582 7210.5933 32971.4820 299.8294 25760.8886 33035.1579 299.7932 PRESSURE: 382200 0 0 0 0 0 0 0 0 0 GPRESSURE: 382200 0 0 0 0 0 0 0 0 0 PRESSAVG: 382200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382200 0 0 0 0 0 0 0 0 0 ENERGY: 382200 3710.2766 5948.4567 5224.1979 1229.1083 -47.0639 -1767.7321 0.0000 11378.5424 7267.9556 32943.7415 302.2146 25675.7858 33004.4233 300.7831 PRESSURE: 382300 0 0 0 0 0 0 0 0 0 GPRESSURE: 382300 0 0 0 0 0 0 0 0 0 PRESSAVG: 382300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382300 0 0 0 0 0 0 0 0 0 ENERGY: 382300 3664.9108 6076.4731 5229.5884 1216.0076 -44.6208 -1778.7815 0.0000 11374.4121 7183.3585 32921.3481 298.6969 25737.9896 32983.5356 299.7381 PRESSURE: 382400 0 0 0 0 0 0 0 0 0 GPRESSURE: 382400 0 0 0 0 0 0 0 0 0 PRESSAVG: 382400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382400 0 0 0 0 0 0 0 0 0 ENERGY: 382400 3732.2597 6012.0431 5213.9260 1238.6137 -47.0082 -1799.6977 0.0000 11371.3831 7178.6627 32900.1823 298.5017 25721.5197 32960.5941 298.3862 PRESSURE: 382500 0 0 0 0 0 0 0 0 0 GPRESSURE: 382500 0 0 0 0 0 0 0 0 0 PRESSAVG: 382500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382500 0 0 0 0 0 0 0 0 0 ENERGY: 382500 3779.6064 6103.2916 5219.2071 1225.8065 -48.6303 -1847.6578 0.0000 11382.8406 7117.6633 32932.1275 295.9652 25814.4642 32997.5714 299.1463 PRESSURE: 382600 0 0 0 0 0 0 0 0 0 GPRESSURE: 382600 0 0 0 0 0 0 0 0 0 PRESSAVG: 382600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382600 0 0 0 0 0 0 0 0 0 ENERGY: 382600 3705.7697 6148.9450 5223.7850 1205.3519 -47.2527 -1789.8861 0.0000 11377.7838 7190.9395 33015.4361 299.0122 25824.4966 33077.9105 300.4261 PRESSURE: 382700 0 0 0 0 0 0 0 0 0 GPRESSURE: 382700 0 0 0 0 0 0 0 0 0 PRESSAVG: 382700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382700 0 0 0 0 0 0 0 0 0 ENERGY: 382700 3729.5498 6026.8108 5243.3538 1241.4625 -49.1463 -1781.4350 0.0000 11371.9738 7219.2921 33001.8614 300.1911 25782.5694 33061.0126 301.0034 PRESSURE: 382800 0 0 0 0 0 0 0 0 0 GPRESSURE: 382800 0 0 0 0 0 0 0 0 0 PRESSAVG: 382800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382800 0 0 0 0 0 0 0 0 0 ENERGY: 382800 3709.3419 5991.8660 5199.3112 1294.9480 -47.9642 -1783.2682 0.0000 11376.7612 7223.1385 32964.1344 300.3511 25740.9959 33025.0654 299.9980 PRESSURE: 382900 0 0 0 0 0 0 0 0 0 GPRESSURE: 382900 0 0 0 0 0 0 0 0 0 PRESSAVG: 382900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382900 0 0 0 0 0 0 0 0 0 ENERGY: 382900 3739.9392 6015.9152 5168.8459 1233.3309 -48.0110 -1795.5102 0.0000 11387.0882 7318.9650 33020.5632 304.3357 25701.5982 33083.8235 300.5923 PRESSURE: 383000 0 0 0 0 0 0 0 0 0 GPRESSURE: 383000 0 0 0 0 0 0 0 0 0 PRESSAVG: 383000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383000 0 0 0 0 0 0 0 0 0 TIMING: 383000 CPU: 7329.13, 0.0190685/step Wall: 7363.13, 0.0191368/step, 0.632578 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 383000 3776.8368 6166.6401 5125.5238 1203.7096 -47.6951 -1806.0525 0.0000 11390.6645 7244.9808 33054.6081 301.2593 25809.6272 33119.7508 301.5387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 383000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 383000 WRITING COORDINATES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 383100 0 0 0 0 0 0 0 0 0 GPRESSURE: 383100 0 0 0 0 0 0 0 0 0 PRESSAVG: 383100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383100 0 0 0 0 0 0 0 0 0 ENERGY: 383100 3759.3648 6251.5921 5122.2142 1175.7771 -48.5370 -1826.6811 0.0000 11393.6552 7291.7837 33119.1691 303.2055 25827.3854 33183.5329 302.4350 PRESSURE: 383200 0 0 0 0 0 0 0 0 0 GPRESSURE: 383200 0 0 0 0 0 0 0 0 0 PRESSAVG: 383200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383200 0 0 0 0 0 0 0 0 0 ENERGY: 383200 3693.4832 6102.0562 5181.1683 1234.8140 -49.2808 -1788.7405 0.0000 11387.2773 7325.2120 33085.9897 304.5955 25760.7777 33146.6613 302.8143 PRESSURE: 383300 0 0 0 0 0 0 0 0 0 GPRESSURE: 383300 0 0 0 0 0 0 0 0 0 PRESSAVG: 383300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383300 0 0 0 0 0 0 0 0 0 ENERGY: 383300 3715.5759 6171.6458 5172.6696 1199.8495 -49.9772 -1815.2491 0.0000 11384.2409 7269.9133 33048.6688 302.2961 25778.7555 33109.9519 302.5977 PRESSURE: 383400 0 0 0 0 0 0 0 0 0 GPRESSURE: 383400 0 0 0 0 0 0 0 0 0 PRESSAVG: 383400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383400 0 0 0 0 0 0 0 0 0 ENERGY: 383400 3790.7269 6020.9859 5136.7536 1225.7916 -47.3328 -1818.0724 0.0000 11392.3860 7241.7230 32942.9618 301.1238 25701.2388 33008.9474 301.9518 PRESSURE: 383500 0 0 0 0 0 0 0 0 0 GPRESSURE: 383500 0 0 0 0 0 0 0 0 0 PRESSAVG: 383500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383500 0 0 0 0 0 0 0 0 0 ENERGY: 383500 3685.3718 6011.6479 5109.3333 1247.9291 -47.0790 -1762.0276 0.0000 11395.1098 7286.6292 32926.9145 302.9911 25640.2853 32990.9777 300.1521 PRESSURE: 383600 0 0 0 0 0 0 0 0 0 GPRESSURE: 383600 0 0 0 0 0 0 0 0 0 PRESSAVG: 383600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383600 0 0 0 0 0 0 0 0 0 ENERGY: 383600 3760.2611 6111.9488 5129.3248 1240.1077 -46.1859 -1854.9669 0.0000 11398.2698 7251.8244 32990.5837 301.5439 25738.7593 33058.8524 300.5720 PRESSURE: 383700 0 0 0 0 0 0 0 0 0 GPRESSURE: 383700 0 0 0 0 0 0 0 0 0 PRESSAVG: 383700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383700 0 0 0 0 0 0 0 0 0 ENERGY: 383700 3743.7705 6084.6668 5128.2459 1253.8027 -49.0126 -1881.9016 0.0000 11398.7247 7209.5598 32887.8560 299.7864 25678.2962 32956.0419 299.2571 PRESSURE: 383800 0 0 0 0 0 0 0 0 0 GPRESSURE: 383800 0 0 0 0 0 0 0 0 0 PRESSAVG: 383800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383800 0 0 0 0 0 0 0 0 0 ENERGY: 383800 3724.0348 6086.8111 5188.5094 1233.2523 -48.7842 -1873.9136 0.0000 11381.7801 7135.9014 32827.5911 296.7236 25691.6898 32891.5721 297.9616 PRESSURE: 383900 0 0 0 0 0 0 0 0 0 GPRESSURE: 383900 0 0 0 0 0 0 0 0 0 PRESSAVG: 383900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383900 0 0 0 0 0 0 0 0 0 ENERGY: 383900 3605.9081 6076.4127 5170.1206 1241.0193 -46.1700 -1782.3094 0.0000 11369.3831 7265.6554 32900.0197 302.1190 25634.3642 32962.0950 298.6628 PRESSURE: 384000 0 0 0 0 0 0 0 0 0 GPRESSURE: 384000 0 0 0 0 0 0 0 0 0 PRESSAVG: 384000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384000 0 0 0 0 0 0 0 0 0 TIMING: 384000 CPU: 7348.19, 0.0190617/step Wall: 7382.26, 0.0191306/step, 0.627057 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 384000 3716.2760 6062.9136 5212.9751 1241.0291 -46.5554 -1804.5371 0.0000 11372.4389 7159.0972 32913.6374 297.6881 25754.5402 32966.9190 298.7221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 384000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 384000 WRITING COORDINATES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 384100 0 0 0 0 0 0 0 0 0 GPRESSURE: 384100 0 0 0 0 0 0 0 0 0 PRESSAVG: 384100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384100 0 0 0 0 0 0 0 0 0 ENERGY: 384100 3695.6195 6072.5441 5127.0885 1230.3487 -48.5911 -1754.5981 0.0000 11368.7464 7268.2616 32959.4196 302.2274 25691.1580 33023.0600 301.0234 PRESSURE: 384200 0 0 0 0 0 0 0 0 0 GPRESSURE: 384200 0 0 0 0 0 0 0 0 0 PRESSAVG: 384200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384200 0 0 0 0 0 0 0 0 0 ENERGY: 384200 3729.3226 6080.3412 5167.6739 1240.6218 -49.0127 -1751.0242 0.0000 11364.2887 7113.3694 32895.5806 295.7867 25782.2112 32964.0172 299.7719 LDB: ============= START OF LOAD BALANCING ============== 7388.14 LDB: ============== END OF LOAD BALANCING =============== 7388.15 LDB: =============== DONE WITH MIGRATION ================ 7388.15 PRESSURE: 384300 0 0 0 0 0 0 0 0 0 GPRESSURE: 384300 0 0 0 0 0 0 0 0 0 PRESSAVG: 384300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384300 0 0 0 0 0 0 0 0 0 ENERGY: 384300 3769.8085 6084.1407 5120.5896 1199.6593 -48.3836 -1788.1630 0.0000 11360.0657 7191.3063 32889.0235 299.0274 25697.7172 32943.5569 299.7804 LDB: ============= START OF LOAD BALANCING ============== 7390.07 LDB: ============== END OF LOAD BALANCING =============== 7390.07 LDB: =============== DONE WITH MIGRATION ================ 7390.07 PRESSURE: 384400 0 0 0 0 0 0 0 0 0 GPRESSURE: 384400 0 0 0 0 0 0 0 0 0 PRESSAVG: 384400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384400 0 0 0 0 0 0 0 0 0 ENERGY: 384400 3731.7635 6130.9826 5168.6656 1223.5629 -49.6398 -1844.4426 0.0000 11375.8816 7220.5177 32957.2916 300.2421 25736.7738 33019.1173 299.4267 PRESSURE: 384500 0 0 0 0 0 0 0 0 0 GPRESSURE: 384500 0 0 0 0 0 0 0 0 0 PRESSAVG: 384500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384500 0 0 0 0 0 0 0 0 0 ENERGY: 384500 3669.8372 6032.0464 5147.8377 1266.6253 -47.4603 -1813.3891 0.0000 11365.7275 7215.3389 32836.5637 300.0267 25621.2248 32904.9426 299.3987 PRESSURE: 384600 0 0 0 0 0 0 0 0 0 GPRESSURE: 384600 0 0 0 0 0 0 0 0 0 PRESSAVG: 384600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384600 0 0 0 0 0 0 0 0 0 ENERGY: 384600 3733.1222 6018.0552 5158.6835 1259.1712 -46.8690 -1801.5139 0.0000 11359.0064 7179.0012 32858.6568 298.5158 25679.6556 32921.7615 298.0519 PRESSURE: 384700 0 0 0 0 0 0 0 0 0 GPRESSURE: 384700 0 0 0 0 0 0 0 0 0 PRESSAVG: 384700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384700 0 0 0 0 0 0 0 0 0 ENERGY: 384700 3718.6731 6096.2864 5147.5514 1252.8045 -45.7407 -1866.6931 0.0000 11367.9622 7168.1164 32838.9601 298.0632 25670.8437 32899.7055 297.9086 PRESSURE: 384800 0 0 0 0 0 0 0 0 0 GPRESSURE: 384800 0 0 0 0 0 0 0 0 0 PRESSAVG: 384800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384800 0 0 0 0 0 0 0 0 0 ENERGY: 384800 3719.6302 6088.1699 5201.9853 1205.6780 -48.2315 -1830.4043 0.0000 11368.5127 7003.5745 32708.9149 291.2212 25705.3404 32769.6254 297.0465 PRESSURE: 384900 0 0 0 0 0 0 0 0 0 GPRESSURE: 384900 0 0 0 0 0 0 0 0 0 PRESSAVG: 384900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384900 0 0 0 0 0 0 0 0 0 ENERGY: 384900 3720.9890 6056.9863 5179.2650 1202.2721 -46.9887 -1798.0016 0.0000 11370.3718 7112.4393 32797.3333 295.7480 25684.8940 32859.6857 295.4645 PRESSURE: 385000 0 0 0 0 0 0 0 0 0 GPRESSURE: 385000 0 0 0 0 0 0 0 0 0 PRESSAVG: 385000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385000 0 0 0 0 0 0 0 0 0 TIMING: 385000 CPU: 7367.29, 0.0190989/step Wall: 7401.47, 0.0192044/step, 0.624143 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 385000 3604.7413 6074.3728 5202.8968 1202.1606 -47.0627 -1803.5883 0.0000 11365.7306 7136.0519 32735.3029 296.7299 25599.2510 32794.8599 296.1842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 385100 0 0 0 0 0 0 0 0 0 GPRESSURE: 385100 0 0 0 0 0 0 0 0 0 PRESSAVG: 385100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385100 0 0 0 0 0 0 0 0 0 ENERGY: 385100 3724.7060 6065.7269 5166.7425 1210.7389 -45.9705 -1830.2635 0.0000 11370.1366 7135.5528 32797.3696 296.7091 25661.8168 32861.0195 296.5462 PRESSURE: 385200 0 0 0 0 0 0 0 0 0 GPRESSURE: 385200 0 0 0 0 0 0 0 0 0 PRESSAVG: 385200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385200 0 0 0 0 0 0 0 0 0 ENERGY: 385200 3717.4242 6037.4803 5177.4393 1218.0957 -45.2221 -1808.6119 0.0000 11370.6508 7138.0589 32805.3151 296.8133 25667.2562 32868.2233 298.0496 PRESSURE: 385300 0 0 0 0 0 0 0 0 0 GPRESSURE: 385300 0 0 0 0 0 0 0 0 0 PRESSAVG: 385300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385300 0 0 0 0 0 0 0 0 0 ENERGY: 385300 3678.1482 6085.1923 5214.2330 1225.8180 -46.1747 -1826.4749 0.0000 11367.0274 7123.2262 32820.9954 296.1965 25697.7692 32881.8836 297.1351 PRESSURE: 385400 0 0 0 0 0 0 0 0 0 GPRESSURE: 385400 0 0 0 0 0 0 0 0 0 PRESSAVG: 385400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385400 0 0 0 0 0 0 0 0 0 ENERGY: 385400 3660.9810 6039.7901 5155.6391 1195.1944 -44.6840 -1735.0360 0.0000 11369.7864 7113.7606 32755.4315 295.8029 25641.6710 32819.6689 297.0578 PRESSURE: 385500 0 0 0 0 0 0 0 0 0 GPRESSURE: 385500 0 0 0 0 0 0 0 0 0 PRESSAVG: 385500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385500 0 0 0 0 0 0 0 0 0 ENERGY: 385500 3735.7842 6036.0353 5166.6053 1232.2804 -45.6473 -1824.4384 0.0000 11362.7905 7164.7450 32828.1551 297.9230 25663.4101 32885.8565 296.3634 PRESSURE: 385600 0 0 0 0 0 0 0 0 0 GPRESSURE: 385600 0 0 0 0 0 0 0 0 0 PRESSAVG: 385600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385600 0 0 0 0 0 0 0 0 0 ENERGY: 385600 3746.9791 6067.1136 5171.6108 1209.1576 -46.0038 -1823.3700 0.0000 11374.1520 7126.5277 32826.1670 296.3338 25699.6392 32885.0994 297.5423 PRESSURE: 385700 0 0 0 0 0 0 0 0 0 GPRESSURE: 385700 0 0 0 0 0 0 0 0 0 PRESSAVG: 385700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385700 0 0 0 0 0 0 0 0 0 ENERGY: 385700 3681.7191 6090.9683 5173.6039 1226.4367 -45.6948 -1787.4681 0.0000 11371.0955 7173.6582 32884.3188 298.2936 25710.6605 32947.8092 297.8936 PRESSURE: 385800 0 0 0 0 0 0 0 0 0 GPRESSURE: 385800 0 0 0 0 0 0 0 0 0 PRESSAVG: 385800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385800 0 0 0 0 0 0 0 0 0 ENERGY: 385800 3656.9603 6030.2136 5218.5794 1250.2479 -46.5402 -1770.4590 0.0000 11381.5946 7218.5194 32939.1159 300.1590 25720.5965 32999.5827 299.2721 PRESSURE: 385900 0 0 0 0 0 0 0 0 0 GPRESSURE: 385900 0 0 0 0 0 0 0 0 0 PRESSAVG: 385900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385900 0 0 0 0 0 0 0 0 0 ENERGY: 385900 3669.1611 6116.9854 5208.8593 1232.3938 -46.0378 -1869.5454 0.0000 11379.2801 7209.8338 32900.9303 299.7978 25691.0966 32961.2200 298.8342 PRESSURE: 386000 0 0 0 0 0 0 0 0 0 GPRESSURE: 386000 0 0 0 0 0 0 0 0 0 PRESSAVG: 386000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386000 0 0 0 0 0 0 0 0 0 TIMING: 386000 CPU: 7386.36, 0.019073/step Wall: 7420.63, 0.0191663/step, 0.617581 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 386000 3730.9973 6066.3568 5171.8634 1165.3806 -46.6402 -1778.5442 0.0000 11373.6169 7210.8287 32893.8592 299.8392 25683.0305 32956.2205 297.4939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 386000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 386000 WRITING COORDINATES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386100 0 0 0 0 0 0 0 0 0 GPRESSURE: 386100 0 0 0 0 0 0 0 0 0 PRESSAVG: 386100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386100 0 0 0 0 0 0 0 0 0 ENERGY: 386100 3698.3824 6065.6064 5225.7941 1233.1117 -47.3757 -1820.0732 0.0000 11377.2277 7153.5480 32886.2213 297.4574 25732.6733 32944.4617 299.9114 PRESSURE: 386200 0 0 0 0 0 0 0 0 0 GPRESSURE: 386200 0 0 0 0 0 0 0 0 0 PRESSAVG: 386200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386200 0 0 0 0 0 0 0 0 0 ENERGY: 386200 3690.7216 6061.6544 5215.7341 1216.3356 -46.6983 -1803.3738 0.0000 11371.2214 7192.8564 32898.4515 299.0919 25705.5951 32963.5875 298.2573 PRESSURE: 386300 0 0 0 0 0 0 0 0 0 GPRESSURE: 386300 0 0 0 0 0 0 0 0 0 PRESSAVG: 386300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386300 0 0 0 0 0 0 0 0 0 ENERGY: 386300 3687.6543 6002.2681 5198.2845 1228.6015 -48.8634 -1757.8052 0.0000 11361.1510 7245.9855 32917.2763 301.3011 25671.2908 32977.3091 299.0716 PRESSURE: 386400 0 0 0 0 0 0 0 0 0 GPRESSURE: 386400 0 0 0 0 0 0 0 0 0 PRESSAVG: 386400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386400 0 0 0 0 0 0 0 0 0 ENERGY: 386400 3669.9748 6113.1669 5186.0004 1218.9155 -49.0683 -1826.6202 0.0000 11366.4214 7227.8197 32906.6101 300.5457 25678.7904 32968.5565 299.6224 PRESSURE: 386500 0 0 0 0 0 0 0 0 0 GPRESSURE: 386500 0 0 0 0 0 0 0 0 0 PRESSAVG: 386500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386500 0 0 0 0 0 0 0 0 0 ENERGY: 386500 3688.0730 6110.3271 5159.2997 1238.7238 -48.7695 -1781.6613 0.0000 11363.8812 7213.2696 32943.1436 299.9407 25729.8741 33009.1403 298.2583 PRESSURE: 386600 0 0 0 0 0 0 0 0 0 GPRESSURE: 386600 0 0 0 0 0 0 0 0 0 PRESSAVG: 386600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386600 0 0 0 0 0 0 0 0 0 ENERGY: 386600 3615.4017 6124.7750 5178.2672 1267.4938 -46.9764 -1813.9502 0.0000 11368.8182 7138.5225 32832.3517 296.8326 25693.8292 32896.7756 299.3387 PRESSURE: 386700 0 0 0 0 0 0 0 0 0 GPRESSURE: 386700 0 0 0 0 0 0 0 0 0 PRESSAVG: 386700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386700 0 0 0 0 0 0 0 0 0 ENERGY: 386700 3726.9872 6035.7201 5168.8926 1254.0284 -47.8285 -1821.5018 0.0000 11378.1116 7246.8313 32941.2409 301.3363 25694.4096 32996.7023 298.4057 PRESSURE: 386800 0 0 0 0 0 0 0 0 0 GPRESSURE: 386800 0 0 0 0 0 0 0 0 0 PRESSAVG: 386800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386800 0 0 0 0 0 0 0 0 0 ENERGY: 386800 3682.1996 6069.6057 5189.5343 1198.9495 -45.6583 -1789.9996 0.0000 11380.9371 7305.1781 32990.7463 303.7624 25685.5683 33060.9421 301.2104 PRESSURE: 386900 0 0 0 0 0 0 0 0 0 GPRESSURE: 386900 0 0 0 0 0 0 0 0 0 PRESSAVG: 386900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386900 0 0 0 0 0 0 0 0 0 ENERGY: 386900 3674.8326 6090.3320 5186.3581 1227.5282 -45.0653 -1803.9374 0.0000 11386.1769 7291.6356 33007.8608 303.1993 25716.2251 33074.1454 301.5804 PRESSURE: 387000 0 0 0 0 0 0 0 0 0 GPRESSURE: 387000 0 0 0 0 0 0 0 0 0 PRESSAVG: 387000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387000 0 0 0 0 0 0 0 0 0 TIMING: 387000 CPU: 7405.42, 0.0190556/step Wall: 7439.76, 0.0191253/step, 0.610948 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 387000 3714.7318 6096.8553 5168.7413 1234.7318 -46.2821 -1821.8030 0.0000 11384.4948 7277.7594 33009.2291 302.6223 25731.4697 33068.8941 300.9710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 387000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 387000 WRITING COORDINATES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 387100 0 0 0 0 0 0 0 0 0 GPRESSURE: 387100 0 0 0 0 0 0 0 0 0 PRESSAVG: 387100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387100 0 0 0 0 0 0 0 0 0 ENERGY: 387100 3729.7187 6029.5206 5186.0324 1249.8400 -46.2739 -1776.6839 0.0000 11383.6376 7255.8763 33011.6678 301.7124 25755.7915 33075.3077 300.9556 PRESSURE: 387200 0 0 0 0 0 0 0 0 0 GPRESSURE: 387200 0 0 0 0 0 0 0 0 0 PRESSAVG: 387200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387200 0 0 0 0 0 0 0 0 0 ENERGY: 387200 3717.2801 6064.0237 5180.9020 1260.4649 -46.7519 -1792.2619 0.0000 11386.7381 7268.2399 33038.6349 302.2265 25770.3950 33100.7582 301.8981 PRESSURE: 387300 0 0 0 0 0 0 0 0 0 GPRESSURE: 387300 0 0 0 0 0 0 0 0 0 PRESSAVG: 387300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387300 0 0 0 0 0 0 0 0 0 ENERGY: 387300 3723.4508 6120.0440 5178.3426 1216.0640 -46.5757 -1842.7073 0.0000 11382.0627 7228.0921 32958.7732 300.5570 25730.6811 33017.4033 301.4960 PRESSURE: 387400 0 0 0 0 0 0 0 0 0 GPRESSURE: 387400 0 0 0 0 0 0 0 0 0 PRESSAVG: 387400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387400 0 0 0 0 0 0 0 0 0 ENERGY: 387400 3722.5793 6051.5583 5180.4974 1264.1470 -46.3147 -1780.8920 0.0000 11386.6149 7182.1824 32960.3725 298.6480 25778.1902 33023.3154 300.7470 PRESSURE: 387500 0 0 0 0 0 0 0 0 0 GPRESSURE: 387500 0 0 0 0 0 0 0 0 0 PRESSAVG: 387500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387500 0 0 0 0 0 0 0 0 0 ENERGY: 387500 3727.7641 6114.2878 5185.4709 1218.3634 -45.4025 -1823.6785 0.0000 11384.3520 7195.6270 32956.7842 299.2071 25761.1573 33017.7722 298.9353 PRESSURE: 387600 0 0 0 0 0 0 0 0 0 GPRESSURE: 387600 0 0 0 0 0 0 0 0 0 PRESSAVG: 387600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387600 0 0 0 0 0 0 0 0 0 ENERGY: 387600 3727.3436 6180.2116 5201.8594 1192.9961 -44.7023 -1879.4377 0.0000 11388.3846 7303.8566 33070.5119 303.7075 25766.6554 33134.7581 299.6170 PRESSURE: 387700 0 0 0 0 0 0 0 0 0 GPRESSURE: 387700 0 0 0 0 0 0 0 0 0 PRESSAVG: 387700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387700 0 0 0 0 0 0 0 0 0 ENERGY: 387700 3688.8177 6114.6624 5154.0320 1255.7852 -43.2705 -1772.2654 0.0000 11378.2725 7194.4743 32970.5080 299.1592 25776.0338 33028.5655 300.2933 PRESSURE: 387800 0 0 0 0 0 0 0 0 0 GPRESSURE: 387800 0 0 0 0 0 0 0 0 0 PRESSAVG: 387800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387800 0 0 0 0 0 0 0 0 0 ENERGY: 387800 3743.6665 6054.7124 5168.7770 1222.4842 -42.3334 -1825.7959 0.0000 11372.3368 7156.5285 32850.3761 297.5813 25693.8476 32915.5430 299.8909 PRESSURE: 387900 0 0 0 0 0 0 0 0 0 GPRESSURE: 387900 0 0 0 0 0 0 0 0 0 PRESSAVG: 387900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387900 0 0 0 0 0 0 0 0 0 ENERGY: 387900 3635.1926 6099.8955 5227.4088 1197.6713 -40.8092 -1816.2341 0.0000 11379.6279 7079.3900 32762.1429 294.3737 25682.7529 32819.2752 297.0086 PRESSURE: 388000 0 0 0 0 0 0 0 0 0 GPRESSURE: 388000 0 0 0 0 0 0 0 0 0 PRESSAVG: 388000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388000 0 0 0 0 0 0 0 0 0 TIMING: 388000 CPU: 7424.49, 0.0190743/step Wall: 7458.9, 0.0191406/step, 0.606119 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 388000 3640.4876 6043.4733 5199.2425 1193.9693 -41.3538 -1774.5220 0.0000 11379.2543 7162.5623 32803.1137 297.8322 25640.5513 32864.3079 296.0601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 388000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 388000 WRITING COORDINATES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 388100 0 0 0 0 0 0 0 0 0 GPRESSURE: 388100 0 0 0 0 0 0 0 0 0 PRESSAVG: 388100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388100 0 0 0 0 0 0 0 0 0 ENERGY: 388100 3619.3871 6043.8378 5182.7552 1260.4958 -42.8181 -1831.9742 0.0000 11379.9540 7251.7388 32863.3763 301.5403 25611.6375 32926.0674 298.9496 PRESSURE: 388200 0 0 0 0 0 0 0 0 0 GPRESSURE: 388200 0 0 0 0 0 0 0 0 0 PRESSAVG: 388200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388200 0 0 0 0 0 0 0 0 0 ENERGY: 388200 3728.4158 6152.6086 5162.8147 1189.8447 -43.9772 -1865.4596 0.0000 11389.1176 7120.4135 32833.7780 296.0796 25713.3645 32890.7046 298.2792 LDB: ============= START OF LOAD BALANCING ============== 7464.78 LDB: ============== END OF LOAD BALANCING =============== 7464.78 LDB: =============== DONE WITH MIGRATION ================ 7464.78 PRESSURE: 388300 0 0 0 0 0 0 0 0 0 GPRESSURE: 388300 0 0 0 0 0 0 0 0 0 PRESSAVG: 388300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388300 0 0 0 0 0 0 0 0 0 ENERGY: 388300 3676.4485 6118.2294 5153.7262 1246.2550 -44.2230 -1826.6001 0.0000 11386.1110 7114.0224 32823.9693 295.8138 25709.9469 32884.1278 296.9621 LDB: ============= START OF LOAD BALANCING ============== 7466.72 LDB: ============== END OF LOAD BALANCING =============== 7466.72 LDB: =============== DONE WITH MIGRATION ================ 7466.72 PRESSURE: 388400 0 0 0 0 0 0 0 0 0 GPRESSURE: 388400 0 0 0 0 0 0 0 0 0 PRESSAVG: 388400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388400 0 0 0 0 0 0 0 0 0 ENERGY: 388400 3655.7258 6156.2930 5153.9428 1218.1262 -44.2506 -1821.5732 0.0000 11393.0762 7104.6812 32816.0215 295.4254 25711.3402 32878.1264 297.6543 PRESSURE: 388500 0 0 0 0 0 0 0 0 0 GPRESSURE: 388500 0 0 0 0 0 0 0 0 0 PRESSAVG: 388500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388500 0 0 0 0 0 0 0 0 0 ENERGY: 388500 3669.8755 5966.0455 5158.7110 1260.0818 -43.0721 -1833.0484 0.0000 11381.7540 7218.8775 32779.2247 300.1739 25560.3472 32850.8744 297.3393 PRESSURE: 388600 0 0 0 0 0 0 0 0 0 GPRESSURE: 388600 0 0 0 0 0 0 0 0 0 PRESSAVG: 388600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388600 0 0 0 0 0 0 0 0 0 ENERGY: 388600 3749.2748 5995.5975 5219.4222 1258.5628 -42.7826 -1862.6993 0.0000 11377.7423 7100.2939 32795.4116 295.2430 25695.1177 32859.5159 296.4401 PRESSURE: 388700 0 0 0 0 0 0 0 0 0 GPRESSURE: 388700 0 0 0 0 0 0 0 0 0 PRESSAVG: 388700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388700 0 0 0 0 0 0 0 0 0 ENERGY: 388700 3562.6957 6042.3273 5211.9281 1233.9106 -44.1139 -1801.8076 0.0000 11375.8374 7229.2550 32810.0325 300.6054 25580.7775 32873.6232 296.9991 PRESSURE: 388800 0 0 0 0 0 0 0 0 0 GPRESSURE: 388800 0 0 0 0 0 0 0 0 0 PRESSAVG: 388800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388800 0 0 0 0 0 0 0 0 0 ENERGY: 388800 3663.1090 6031.9591 5238.2161 1196.5831 -44.6753 -1808.0979 0.0000 11375.4191 7087.1672 32739.6803 294.6971 25652.5132 32793.7751 296.7945 PRESSURE: 388900 0 0 0 0 0 0 0 0 0 GPRESSURE: 388900 0 0 0 0 0 0 0 0 0 PRESSAVG: 388900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388900 0 0 0 0 0 0 0 0 0 ENERGY: 388900 3715.2792 6079.5568 5201.8613 1215.9265 -43.2580 -1859.7845 0.0000 11371.0635 7069.1652 32749.8101 293.9486 25680.6449 32809.4012 296.7387 PRESSURE: 389000 0 0 0 0 0 0 0 0 0 GPRESSURE: 389000 0 0 0 0 0 0 0 0 0 PRESSAVG: 389000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389000 0 0 0 0 0 0 0 0 0 TIMING: 389000 CPU: 7443.59, 0.0190958/step Wall: 7478.09, 0.01919/step, 0.602354 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 389000 3646.2702 6081.0082 5186.2184 1230.5531 -43.9262 -1809.3686 0.0000 11363.2843 7156.0768 32810.1163 297.5625 25654.0395 32869.1819 296.7063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 389000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 389000 WRITING COORDINATES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 389100 0 0 0 0 0 0 0 0 0 GPRESSURE: 389100 0 0 0 0 0 0 0 0 0 PRESSAVG: 389100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389100 0 0 0 0 0 0 0 0 0 ENERGY: 389100 3664.7418 6071.7141 5220.4303 1216.5550 -43.7422 -1827.7962 0.0000 11368.5917 7108.4472 32778.9417 295.5820 25670.4945 32842.8865 296.5182 PRESSURE: 389200 0 0 0 0 0 0 0 0 0 GPRESSURE: 389200 0 0 0 0 0 0 0 0 0 PRESSAVG: 389200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389200 0 0 0 0 0 0 0 0 0 ENERGY: 389200 3682.5121 6088.8143 5190.4106 1210.6055 -43.5402 -1798.7818 0.0000 11362.0817 7197.5290 32889.6311 299.2862 25692.1022 32946.9299 298.4272 PRESSURE: 389300 0 0 0 0 0 0 0 0 0 GPRESSURE: 389300 0 0 0 0 0 0 0 0 0 PRESSAVG: 389300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389300 0 0 0 0 0 0 0 0 0 ENERGY: 389300 3676.1873 6062.8678 5201.9277 1208.0020 -44.1701 -1744.3124 0.0000 11366.2110 7159.8460 32886.5592 297.7193 25726.7132 32943.1873 298.7630 PRESSURE: 389400 0 0 0 0 0 0 0 0 0 GPRESSURE: 389400 0 0 0 0 0 0 0 0 0 PRESSAVG: 389400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389400 0 0 0 0 0 0 0 0 0 ENERGY: 389400 3736.7117 6030.1332 5184.9030 1224.4452 -42.9209 -1804.9292 0.0000 11377.8425 7199.9572 32906.1426 299.3871 25706.1854 32975.8474 300.0290 PRESSURE: 389500 0 0 0 0 0 0 0 0 0 GPRESSURE: 389500 0 0 0 0 0 0 0 0 0 PRESSAVG: 389500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389500 0 0 0 0 0 0 0 0 0 ENERGY: 389500 3780.8839 6059.0626 5136.4177 1211.3962 -42.5710 -1779.0363 0.0000 11383.6149 7098.6128 32848.3807 295.1731 25749.7679 32908.9112 298.5952 PRESSURE: 389600 0 0 0 0 0 0 0 0 0 GPRESSURE: 389600 0 0 0 0 0 0 0 0 0 PRESSAVG: 389600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389600 0 0 0 0 0 0 0 0 0 ENERGY: 389600 3754.7779 6040.1787 5164.5520 1247.1436 -44.0353 -1816.7560 0.0000 11383.5831 7101.2300 32830.6740 295.2819 25729.4440 32889.5124 298.7959 PRESSURE: 389700 0 0 0 0 0 0 0 0 0 GPRESSURE: 389700 0 0 0 0 0 0 0 0 0 PRESSAVG: 389700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389700 0 0 0 0 0 0 0 0 0 ENERGY: 389700 3723.7120 6161.1432 5171.5857 1237.6872 -45.3786 -1803.4625 0.0000 11376.2336 7042.2219 32863.7425 292.8282 25821.5206 32918.4536 296.7976 PRESSURE: 389800 0 0 0 0 0 0 0 0 0 GPRESSURE: 389800 0 0 0 0 0 0 0 0 0 PRESSAVG: 389800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389800 0 0 0 0 0 0 0 0 0 ENERGY: 389800 3680.6090 6126.0316 5183.9533 1230.1073 -45.7807 -1817.3204 0.0000 11376.9727 7240.4496 32975.0224 301.0709 25734.5728 33041.3619 299.2458 PRESSURE: 389900 0 0 0 0 0 0 0 0 0 GPRESSURE: 389900 0 0 0 0 0 0 0 0 0 PRESSAVG: 389900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389900 0 0 0 0 0 0 0 0 0 ENERGY: 389900 3829.7481 6130.5019 5175.3953 1197.4690 -44.8912 -1905.0039 0.0000 11387.1447 7117.7733 32888.1373 295.9698 25770.3640 32943.8467 299.7142 PRESSURE: 390000 0 0 0 0 0 0 0 0 0 GPRESSURE: 390000 0 0 0 0 0 0 0 0 0 PRESSAVG: 390000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390000 0 0 0 0 0 0 0 0 0 TIMING: 390000 CPU: 7462.66, 0.019072/step Wall: 7497.26, 0.0191716/step, 0.596449 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390000 3654.1374 6081.6561 5190.0591 1235.1939 -42.3888 -1715.8399 0.0000 11372.9090 7086.8390 32862.5657 294.6835 25775.7267 32913.5978 298.2527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 390100 0 0 0 0 0 0 0 0 0 GPRESSURE: 390100 0 0 0 0 0 0 0 0 0 PRESSAVG: 390100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390100 0 0 0 0 0 0 0 0 0 ENERGY: 390100 3666.9080 6136.9763 5139.0416 1202.6355 -42.5405 -1848.4759 0.0000 11373.4653 7145.3289 32773.3392 297.1156 25628.0103 32834.6245 298.5891 PRESSURE: 390200 0 0 0 0 0 0 0 0 0 GPRESSURE: 390200 0 0 0 0 0 0 0 0 0 PRESSAVG: 390200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390200 0 0 0 0 0 0 0 0 0 ENERGY: 390200 3690.9912 6025.5335 5159.4849 1279.9708 -45.4849 -1894.0096 0.0000 11374.7221 7218.7773 32809.9855 300.1697 25591.2081 32872.6725 297.1832 PRESSURE: 390300 0 0 0 0 0 0 0 0 0 GPRESSURE: 390300 0 0 0 0 0 0 0 0 0 PRESSAVG: 390300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390300 0 0 0 0 0 0 0 0 0 ENERGY: 390300 3733.6192 6049.3521 5231.0029 1218.6206 -45.4201 -1816.3595 0.0000 11379.5594 7078.6581 32829.0328 294.3433 25750.3747 32885.7583 297.6183 PRESSURE: 390400 0 0 0 0 0 0 0 0 0 GPRESSURE: 390400 0 0 0 0 0 0 0 0 0 PRESSAVG: 390400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390400 0 0 0 0 0 0 0 0 0 ENERGY: 390400 3758.5210 5981.7924 5179.6042 1272.5297 -45.6459 -1850.5244 0.0000 11381.5706 7141.1493 32818.9969 296.9418 25677.8476 32877.1171 297.6120 PRESSURE: 390500 0 0 0 0 0 0 0 0 0 GPRESSURE: 390500 0 0 0 0 0 0 0 0 0 PRESSAVG: 390500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390500 0 0 0 0 0 0 0 0 0 ENERGY: 390500 3745.6597 6034.8727 5144.6274 1224.9466 -45.8232 -1789.3678 0.0000 11380.2701 7149.5113 32844.6968 297.2895 25695.1854 32909.3505 297.9457 PRESSURE: 390600 0 0 0 0 0 0 0 0 0 GPRESSURE: 390600 0 0 0 0 0 0 0 0 0 PRESSAVG: 390600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390600 0 0 0 0 0 0 0 0 0 ENERGY: 390600 3669.7911 5997.4400 5179.6720 1247.6974 -44.1212 -1826.3451 0.0000 11388.4080 7228.3595 32840.9016 300.5682 25612.5421 32910.2944 298.3052 PRESSURE: 390700 0 0 0 0 0 0 0 0 0 GPRESSURE: 390700 0 0 0 0 0 0 0 0 0 PRESSAVG: 390700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390700 0 0 0 0 0 0 0 0 0 ENERGY: 390700 3712.5072 6029.4292 5209.8543 1264.3082 -45.8177 -1821.7208 0.0000 11388.2060 7102.9773 32839.7437 295.3545 25736.7664 32904.8108 297.2169 PRESSURE: 390800 0 0 0 0 0 0 0 0 0 GPRESSURE: 390800 0 0 0 0 0 0 0 0 0 PRESSAVG: 390800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390800 0 0 0 0 0 0 0 0 0 ENERGY: 390800 3632.8911 6015.6721 5147.9442 1259.8673 -45.9209 -1779.5254 0.0000 11390.3938 7201.9364 32823.2586 299.4694 25621.3222 32880.0000 297.3099 PRESSURE: 390900 0 0 0 0 0 0 0 0 0 GPRESSURE: 390900 0 0 0 0 0 0 0 0 0 PRESSAVG: 390900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390900 0 0 0 0 0 0 0 0 0 ENERGY: 390900 3691.3159 6083.6191 5153.4713 1247.1066 -45.2987 -1791.9213 0.0000 11381.7473 7152.3459 32872.3861 297.4074 25720.0401 32931.6945 298.9294 PRESSURE: 391000 0 0 0 0 0 0 0 0 0 GPRESSURE: 391000 0 0 0 0 0 0 0 0 0 PRESSAVG: 391000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391000 0 0 0 0 0 0 0 0 0 TIMING: 391000 CPU: 7481.73, 0.0190708/step Wall: 7516.4, 0.0191383/step, 0.590098 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 391000 3711.7032 6025.8434 5156.2877 1230.4045 -45.2465 -1826.1540 0.0000 11378.7867 7140.3886 32772.0136 296.9102 25631.6250 32829.7473 298.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 391000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 391000 WRITING COORDINATES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391100 0 0 0 0 0 0 0 0 0 GPRESSURE: 391100 0 0 0 0 0 0 0 0 0 PRESSAVG: 391100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391100 0 0 0 0 0 0 0 0 0 ENERGY: 391100 3679.9542 6045.0671 5147.0671 1225.7863 -45.2847 -1783.2216 0.0000 11379.3127 7171.5445 32820.2256 298.2057 25648.6812 32884.3475 296.7810 PRESSURE: 391200 0 0 0 0 0 0 0 0 0 GPRESSURE: 391200 0 0 0 0 0 0 0 0 0 PRESSAVG: 391200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391200 0 0 0 0 0 0 0 0 0 ENERGY: 391200 3667.2613 6122.0037 5169.9313 1240.3410 -44.2199 -1817.1592 0.0000 11372.5355 7123.4864 32834.1800 296.2074 25710.6936 32888.4796 298.2633 PRESSURE: 391300 0 0 0 0 0 0 0 0 0 GPRESSURE: 391300 0 0 0 0 0 0 0 0 0 PRESSAVG: 391300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391300 0 0 0 0 0 0 0 0 0 ENERGY: 391300 3734.5148 6049.4082 5140.9291 1233.6356 -44.2527 -1799.9452 0.0000 11365.0430 7266.3641 32945.6969 302.1485 25679.3328 32998.2524 299.2650 PRESSURE: 391400 0 0 0 0 0 0 0 0 0 GPRESSURE: 391400 0 0 0 0 0 0 0 0 0 PRESSAVG: 391400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391400 0 0 0 0 0 0 0 0 0 ENERGY: 391400 3741.3607 6060.4682 5178.6464 1268.7010 -42.5783 -1847.1547 0.0000 11369.0716 7153.3909 32881.9058 297.4508 25728.5149 32942.6945 300.6596 PRESSURE: 391500 0 0 0 0 0 0 0 0 0 GPRESSURE: 391500 0 0 0 0 0 0 0 0 0 PRESSAVG: 391500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391500 0 0 0 0 0 0 0 0 0 ENERGY: 391500 3711.6338 6079.0864 5149.5341 1192.5710 -43.1050 -1801.9178 0.0000 11369.4356 7230.7285 32887.9668 300.6667 25657.2383 32952.0876 299.2480 PRESSURE: 391600 0 0 0 0 0 0 0 0 0 GPRESSURE: 391600 0 0 0 0 0 0 0 0 0 PRESSAVG: 391600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391600 0 0 0 0 0 0 0 0 0 ENERGY: 391600 3753.1546 6059.5558 5142.7369 1225.7996 -42.6267 -1786.6807 0.0000 11377.2752 7187.7095 32916.9242 298.8779 25729.2147 32973.8119 298.4966 PRESSURE: 391700 0 0 0 0 0 0 0 0 0 GPRESSURE: 391700 0 0 0 0 0 0 0 0 0 PRESSAVG: 391700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391700 0 0 0 0 0 0 0 0 0 ENERGY: 391700 3793.0914 6086.1331 5122.4253 1210.7859 -43.8359 -1858.5135 0.0000 11381.0245 7117.3248 32808.4356 295.9511 25691.1107 32868.8129 298.7912 PRESSURE: 391800 0 0 0 0 0 0 0 0 0 GPRESSURE: 391800 0 0 0 0 0 0 0 0 0 PRESSAVG: 391800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391800 0 0 0 0 0 0 0 0 0 ENERGY: 391800 3729.2708 6120.3397 5149.9446 1184.2860 -44.2308 -1784.6107 0.0000 11379.7619 7195.7858 32930.5473 299.2137 25734.7615 32993.3200 299.0250 PRESSURE: 391900 0 0 0 0 0 0 0 0 0 GPRESSURE: 391900 0 0 0 0 0 0 0 0 0 PRESSAVG: 391900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391900 0 0 0 0 0 0 0 0 0 ENERGY: 391900 3668.9044 6105.6964 5173.7753 1249.7654 -41.8306 -1844.3882 0.0000 11382.0370 7212.7381 32906.6979 299.9186 25693.9598 32967.7315 300.3669 PRESSURE: 392000 0 0 0 0 0 0 0 0 0 GPRESSURE: 392000 0 0 0 0 0 0 0 0 0 PRESSAVG: 392000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392000 0 0 0 0 0 0 0 0 0 TIMING: 392000 CPU: 7500.81, 0.0190769/step Wall: 7535.54, 0.0191404/step, 0.584844 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 392000 3714.9542 6100.5768 5180.5800 1198.8259 -42.8533 -1756.5898 0.0000 11371.6045 7117.2623 32884.3606 295.9485 25767.0983 32938.1742 299.0242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 392000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 392000 WRITING COORDINATES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 392100 0 0 0 0 0 0 0 0 0 GPRESSURE: 392100 0 0 0 0 0 0 0 0 0 PRESSAVG: 392100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392100 0 0 0 0 0 0 0 0 0 ENERGY: 392100 3805.9495 6090.0359 5207.7457 1203.0209 -43.7547 -1877.6058 0.0000 11380.9208 7091.8390 32858.1514 294.8914 25766.3124 32919.6769 299.4510 PRESSURE: 392200 0 0 0 0 0 0 0 0 0 GPRESSURE: 392200 0 0 0 0 0 0 0 0 0 PRESSAVG: 392200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392200 0 0 0 0 0 0 0 0 0 ENERGY: 392200 3746.4127 5968.3875 5159.8769 1258.3931 -42.9359 -1875.3361 0.0000 11380.3145 7258.4887 32853.6013 301.8210 25595.1126 32921.7229 297.9503 LDB: ============= START OF LOAD BALANCING ============== 7541.42 LDB: ============== END OF LOAD BALANCING =============== 7541.43 LDB: =============== DONE WITH MIGRATION ================ 7541.43 PRESSURE: 392300 0 0 0 0 0 0 0 0 0 GPRESSURE: 392300 0 0 0 0 0 0 0 0 0 PRESSAVG: 392300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392300 0 0 0 0 0 0 0 0 0 ENERGY: 392300 3693.7619 6016.8836 5173.1014 1215.7736 -43.6592 -1795.3513 0.0000 11373.7566 7147.7280 32781.9947 297.2154 25634.2666 32838.9265 297.4552 LDB: ============= START OF LOAD BALANCING ============== 7543.35 LDB: ============== END OF LOAD BALANCING =============== 7543.35 LDB: =============== DONE WITH MIGRATION ================ 7543.35 PRESSURE: 392400 0 0 0 0 0 0 0 0 0 GPRESSURE: 392400 0 0 0 0 0 0 0 0 0 PRESSAVG: 392400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392400 0 0 0 0 0 0 0 0 0 ENERGY: 392400 3703.6700 5979.7450 5189.9864 1190.6504 -45.7785 -1824.8573 0.0000 11374.4058 7216.1663 32783.9883 300.0612 25567.8219 32842.8739 296.3064 PRESSURE: 392500 0 0 0 0 0 0 0 0 0 GPRESSURE: 392500 0 0 0 0 0 0 0 0 0 PRESSAVG: 392500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392500 0 0 0 0 0 0 0 0 0 ENERGY: 392500 3758.6247 6072.6035 5176.9671 1196.9330 -45.6862 -1797.4749 0.0000 11385.6748 7099.3489 32846.9909 295.2037 25747.6421 32904.5332 297.2058 PRESSURE: 392600 0 0 0 0 0 0 0 0 0 GPRESSURE: 392600 0 0 0 0 0 0 0 0 0 PRESSAVG: 392600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392600 0 0 0 0 0 0 0 0 0 ENERGY: 392600 3768.2142 6122.1217 5155.4296 1245.0828 -45.0114 -1853.8233 0.0000 11392.4259 7124.0458 32908.4853 296.2306 25784.4396 32967.5964 299.2686 PRESSURE: 392700 0 0 0 0 0 0 0 0 0 GPRESSURE: 392700 0 0 0 0 0 0 0 0 0 PRESSAVG: 392700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392700 0 0 0 0 0 0 0 0 0 ENERGY: 392700 3777.7080 6037.8930 5172.2643 1244.8199 -43.3259 -1811.5763 0.0000 11390.6138 7221.2041 32989.6009 300.2706 25768.3968 33053.6740 299.7106 PRESSURE: 392800 0 0 0 0 0 0 0 0 0 GPRESSURE: 392800 0 0 0 0 0 0 0 0 0 PRESSAVG: 392800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392800 0 0 0 0 0 0 0 0 0 ENERGY: 392800 3711.1379 6047.3347 5216.3060 1265.9544 -44.6594 -1771.7591 0.0000 11385.5383 7176.7873 32986.6402 298.4237 25809.8529 33052.5418 301.7636 PRESSURE: 392900 0 0 0 0 0 0 0 0 0 GPRESSURE: 392900 0 0 0 0 0 0 0 0 0 PRESSAVG: 392900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392900 0 0 0 0 0 0 0 0 0 ENERGY: 392900 3708.4559 6051.7451 5216.6295 1241.9761 -44.2179 -1806.5031 0.0000 11389.5923 7216.1850 32973.8628 300.0619 25757.6778 33031.1255 300.5707 PRESSURE: 393000 0 0 0 0 0 0 0 0 0 GPRESSURE: 393000 0 0 0 0 0 0 0 0 0 PRESSAVG: 393000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393000 0 0 0 0 0 0 0 0 0 TIMING: 393000 CPU: 7519.91, 0.0191033/step Wall: 7554.74, 0.0191981/step, 0.581276 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 393000 3696.0649 6148.7287 5207.6306 1266.9311 -45.7422 -1830.9401 0.0000 11391.5034 7133.6174 32967.7939 296.6286 25834.1765 33038.2202 299.8518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 393000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 393000 WRITING COORDINATES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 393100 0 0 0 0 0 0 0 0 0 GPRESSURE: 393100 0 0 0 0 0 0 0 0 0 PRESSAVG: 393100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393100 0 0 0 0 0 0 0 0 0 ENERGY: 393100 3788.6530 6062.5910 5212.9927 1206.9853 -44.5587 -1866.0159 0.0000 11394.1651 7145.6097 32900.4222 297.1273 25754.8126 32960.3376 299.2305 PRESSURE: 393200 0 0 0 0 0 0 0 0 0 GPRESSURE: 393200 0 0 0 0 0 0 0 0 0 PRESSAVG: 393200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393200 0 0 0 0 0 0 0 0 0 ENERGY: 393200 3760.6731 6097.5984 5151.2247 1211.3924 -45.8600 -1772.3150 0.0000 11372.4039 7192.1049 32967.2225 299.0606 25775.1176 33019.8828 299.2786 PRESSURE: 393300 0 0 0 0 0 0 0 0 0 GPRESSURE: 393300 0 0 0 0 0 0 0 0 0 PRESSAVG: 393300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393300 0 0 0 0 0 0 0 0 0 ENERGY: 393300 3800.4135 6045.6421 5117.0538 1210.9286 -44.7946 -1773.9813 0.0000 11367.2177 7197.0492 32919.5290 299.2662 25722.4798 32984.1216 300.3901 PRESSURE: 393400 0 0 0 0 0 0 0 0 0 GPRESSURE: 393400 0 0 0 0 0 0 0 0 0 PRESSAVG: 393400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393400 0 0 0 0 0 0 0 0 0 ENERGY: 393400 3728.3487 6109.7503 5173.1959 1240.9712 -43.9174 -1809.3797 0.0000 11376.8411 7116.0178 32891.8280 295.8968 25775.8102 32953.9461 298.6819 PRESSURE: 393500 0 0 0 0 0 0 0 0 0 GPRESSURE: 393500 0 0 0 0 0 0 0 0 0 PRESSAVG: 393500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393500 0 0 0 0 0 0 0 0 0 ENERGY: 393500 3770.9347 6049.7586 5172.7095 1164.4844 -44.7047 -1834.8762 0.0000 11380.9083 7274.1767 32933.3912 302.4733 25659.2146 32988.7530 299.3362 PRESSURE: 393600 0 0 0 0 0 0 0 0 0 GPRESSURE: 393600 0 0 0 0 0 0 0 0 0 PRESSAVG: 393600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393600 0 0 0 0 0 0 0 0 0 ENERGY: 393600 3805.1994 6029.7947 5178.1547 1275.8494 -46.2238 -1818.3292 0.0000 11380.7589 7177.4802 32982.6842 298.4525 25805.2041 33041.2783 299.8493 PRESSURE: 393700 0 0 0 0 0 0 0 0 0 GPRESSURE: 393700 0 0 0 0 0 0 0 0 0 PRESSAVG: 393700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393700 0 0 0 0 0 0 0 0 0 ENERGY: 393700 3646.4391 6047.8922 5157.9223 1260.4284 -42.4385 -1755.3153 0.0000 11372.3755 7309.3661 32996.6699 303.9366 25687.3037 33057.8537 301.1472 PRESSURE: 393800 0 0 0 0 0 0 0 0 0 GPRESSURE: 393800 0 0 0 0 0 0 0 0 0 PRESSAVG: 393800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393800 0 0 0 0 0 0 0 0 0 ENERGY: 393800 3734.6298 6082.1391 5125.2385 1240.9700 -42.6247 -1772.1015 0.0000 11378.0641 7292.7337 33039.0491 303.2450 25746.3154 33100.4217 300.9030 PRESSURE: 393900 0 0 0 0 0 0 0 0 0 GPRESSURE: 393900 0 0 0 0 0 0 0 0 0 PRESSAVG: 393900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393900 0 0 0 0 0 0 0 0 0 ENERGY: 393900 3744.0317 6076.7728 5185.7485 1258.3224 -43.1466 -1792.6578 0.0000 11378.7482 7303.4749 33111.2939 303.6916 25807.8190 33167.5699 303.6235 PRESSURE: 394000 0 0 0 0 0 0 0 0 0 GPRESSURE: 394000 0 0 0 0 0 0 0 0 0 PRESSAVG: 394000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394000 0 0 0 0 0 0 0 0 0 TIMING: 394000 CPU: 7539.07, 0.019161/step Wall: 7574, 0.0192578/step, 0.577734 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 394000 3822.1954 6116.3956 5173.8536 1188.8603 -42.7479 -1828.4933 0.0000 11382.7673 7300.0014 33112.8324 303.5472 25812.8311 33177.9049 303.1766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 394000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 394000 WRITING COORDINATES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 394100 0 0 0 0 0 0 0 0 0 GPRESSURE: 394100 0 0 0 0 0 0 0 0 0 PRESSAVG: 394100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394100 0 0 0 0 0 0 0 0 0 ENERGY: 394100 3756.8833 6104.8816 5171.6063 1233.7107 -43.5374 -1849.1298 0.0000 11374.9816 7214.0098 32963.4062 299.9715 25749.3964 33031.4166 302.3140 PRESSURE: 394200 0 0 0 0 0 0 0 0 0 GPRESSURE: 394200 0 0 0 0 0 0 0 0 0 PRESSAVG: 394200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394200 0 0 0 0 0 0 0 0 0 ENERGY: 394200 3765.0330 6139.2774 5173.6946 1218.2215 -42.3176 -1832.9043 0.0000 11379.8728 7102.2533 32903.1308 295.3244 25800.8775 32966.8846 300.1213 PRESSURE: 394300 0 0 0 0 0 0 0 0 0 GPRESSURE: 394300 0 0 0 0 0 0 0 0 0 PRESSAVG: 394300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394300 0 0 0 0 0 0 0 0 0 ENERGY: 394300 3698.9178 6090.0066 5170.5760 1209.7949 -43.9992 -1850.4598 0.0000 11371.9919 7176.4104 32823.2386 298.4080 25646.8282 32886.6804 297.8269 PRESSURE: 394400 0 0 0 0 0 0 0 0 0 GPRESSURE: 394400 0 0 0 0 0 0 0 0 0 PRESSAVG: 394400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394400 0 0 0 0 0 0 0 0 0 ENERGY: 394400 3712.4253 6075.2982 5152.4525 1237.6663 -43.8111 -1809.9416 0.0000 11366.9363 7167.0181 32858.0440 298.0175 25691.0259 32924.0596 298.4708 PRESSURE: 394500 0 0 0 0 0 0 0 0 0 GPRESSURE: 394500 0 0 0 0 0 0 0 0 0 PRESSAVG: 394500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394500 0 0 0 0 0 0 0 0 0 ENERGY: 394500 3669.3335 6064.0770 5126.6646 1251.0427 -44.6217 -1763.6978 0.0000 11368.1417 7217.4946 32888.4346 300.1164 25670.9400 32949.0700 298.4054 PRESSURE: 394600 0 0 0 0 0 0 0 0 0 GPRESSURE: 394600 0 0 0 0 0 0 0 0 0 PRESSAVG: 394600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394600 0 0 0 0 0 0 0 0 0 ENERGY: 394600 3709.8794 6160.6240 5202.2579 1201.6132 -43.9213 -1908.1793 0.0000 11370.7450 7273.0432 32966.0621 302.4262 25693.0189 33028.5278 299.2319 PRESSURE: 394700 0 0 0 0 0 0 0 0 0 GPRESSURE: 394700 0 0 0 0 0 0 0 0 0 PRESSAVG: 394700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394700 0 0 0 0 0 0 0 0 0 ENERGY: 394700 3655.7412 6172.9005 5176.8892 1210.5687 -44.5239 -1786.6281 0.0000 11359.1888 7176.1947 32920.3309 298.3991 25744.1363 32981.9682 300.6704 PRESSURE: 394800 0 0 0 0 0 0 0 0 0 GPRESSURE: 394800 0 0 0 0 0 0 0 0 0 PRESSAVG: 394800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394800 0 0 0 0 0 0 0 0 0 ENERGY: 394800 3732.4719 6108.3194 5096.5533 1264.2593 -45.2654 -1791.3618 0.0000 11368.0484 7244.2326 32977.2577 301.2282 25733.0251 33043.2897 300.2916 PRESSURE: 394900 0 0 0 0 0 0 0 0 0 GPRESSURE: 394900 0 0 0 0 0 0 0 0 0 PRESSAVG: 394900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394900 0 0 0 0 0 0 0 0 0 ENERGY: 394900 3717.4722 6141.7388 5156.7148 1248.2554 -45.8329 -1859.2878 0.0000 11377.1847 7207.6592 32943.9045 299.7074 25736.2452 33006.7112 299.8538 PRESSURE: 395000 0 0 0 0 0 0 0 0 0 GPRESSURE: 395000 0 0 0 0 0 0 0 0 0 PRESSAVG: 395000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395000 0 0 0 0 0 0 0 0 0 TIMING: 395000 CPU: 7558.24, 0.0191735/step Wall: 7593.23, 0.019238/step, 0.571796 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 395000 3715.7017 6117.8349 5200.3982 1232.8891 -46.5962 -1792.8755 0.0000 11370.3356 7125.3979 32923.0858 296.2868 25797.6879 32983.4240 298.8883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 395100 0 0 0 0 0 0 0 0 0 GPRESSURE: 395100 0 0 0 0 0 0 0 0 0 PRESSAVG: 395100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395100 0 0 0 0 0 0 0 0 0 ENERGY: 395100 3717.9934 6082.4020 5131.4221 1196.8423 -45.6144 -1780.8416 0.0000 11366.1831 7202.7928 32871.1797 299.5051 25668.3869 32930.2297 299.6320 PRESSURE: 395200 0 0 0 0 0 0 0 0 0 GPRESSURE: 395200 0 0 0 0 0 0 0 0 0 PRESSAVG: 395200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395200 0 0 0 0 0 0 0 0 0 ENERGY: 395200 3742.5389 6105.5389 5186.0408 1256.9641 -45.9165 -1817.9297 0.0000 11375.7182 7132.8040 32935.7588 296.5948 25802.9548 32997.7100 300.2343 PRESSURE: 395300 0 0 0 0 0 0 0 0 0 GPRESSURE: 395300 0 0 0 0 0 0 0 0 0 PRESSAVG: 395300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395300 0 0 0 0 0 0 0 0 0 ENERGY: 395300 3729.3373 6164.9508 5177.3926 1185.7467 -46.7877 -1834.0934 0.0000 11370.8196 7194.2500 32941.6159 299.1498 25747.3659 33003.3924 300.5771 PRESSURE: 395400 0 0 0 0 0 0 0 0 0 GPRESSURE: 395400 0 0 0 0 0 0 0 0 0 PRESSAVG: 395400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395400 0 0 0 0 0 0 0 0 0 ENERGY: 395400 3743.5212 6079.2430 5169.3171 1262.2618 -44.4393 -1818.7829 0.0000 11370.9700 7246.0941 33008.1850 301.3056 25762.0909 33070.8360 301.2951 PRESSURE: 395500 0 0 0 0 0 0 0 0 0 GPRESSURE: 395500 0 0 0 0 0 0 0 0 0 PRESSAVG: 395500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395500 0 0 0 0 0 0 0 0 0 ENERGY: 395500 3731.6892 6148.9876 5183.4288 1238.9260 -45.2510 -1789.1492 0.0000 11371.5113 7224.7116 33064.8541 300.4165 25840.1425 33129.8981 301.7818 PRESSURE: 395600 0 0 0 0 0 0 0 0 0 GPRESSURE: 395600 0 0 0 0 0 0 0 0 0 PRESSAVG: 395600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395600 0 0 0 0 0 0 0 0 0 ENERGY: 395600 3722.3333 6114.0076 5195.1668 1210.8130 -43.1786 -1843.8272 0.0000 11372.3949 7267.9261 32995.6359 302.2134 25727.7098 33057.8871 301.9979 PRESSURE: 395700 0 0 0 0 0 0 0 0 0 GPRESSURE: 395700 0 0 0 0 0 0 0 0 0 PRESSAVG: 395700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395700 0 0 0 0 0 0 0 0 0 ENERGY: 395700 3696.2550 6039.8679 5208.1825 1222.4950 -43.7744 -1786.0709 0.0000 11370.9796 7346.0054 33053.9401 305.4601 25707.9347 33117.6673 301.4131 PRESSURE: 395800 0 0 0 0 0 0 0 0 0 GPRESSURE: 395800 0 0 0 0 0 0 0 0 0 PRESSAVG: 395800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395800 0 0 0 0 0 0 0 0 0 ENERGY: 395800 3785.2511 6140.7859 5202.8950 1207.8206 -46.2343 -1795.0446 0.0000 11366.2655 7287.8543 33149.5934 303.0421 25861.7391 33217.0584 303.0621 PRESSURE: 395900 0 0 0 0 0 0 0 0 0 GPRESSURE: 395900 0 0 0 0 0 0 0 0 0 PRESSAVG: 395900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395900 0 0 0 0 0 0 0 0 0 ENERGY: 395900 3802.8550 6031.8291 5167.0591 1270.1707 -43.9249 -1797.1037 0.0000 11372.3623 7315.0765 33118.3242 304.1740 25803.2477 33188.1426 303.9984 PRESSURE: 396000 0 0 0 0 0 0 0 0 0 GPRESSURE: 396000 0 0 0 0 0 0 0 0 0 PRESSAVG: 396000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396000 0 0 0 0 0 0 0 0 0 TIMING: 396000 CPU: 7577.42, 0.0191742/step Wall: 7612.47, 0.01924/step, 0.566511 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 396000 3672.6306 6149.3411 5180.0478 1221.8843 -44.2596 -1758.8391 0.0000 11380.3376 7318.2214 33119.3640 304.3048 25801.1426 33177.4758 303.4251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 396000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 396000 WRITING COORDINATES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 396100 0 0 0 0 0 0 0 0 0 GPRESSURE: 396100 0 0 0 0 0 0 0 0 0 PRESSAVG: 396100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396100 0 0 0 0 0 0 0 0 0 ENERGY: 396100 3736.6630 6082.5498 5163.7569 1217.6272 -45.5474 -1836.6157 0.0000 11384.0710 7308.7775 33011.2824 303.9121 25702.5049 33076.3994 302.6951 PRESSURE: 396200 0 0 0 0 0 0 0 0 0 GPRESSURE: 396200 0 0 0 0 0 0 0 0 0 PRESSAVG: 396200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396200 0 0 0 0 0 0 0 0 0 ENERGY: 396200 3773.2207 6086.9597 5224.5319 1224.5209 -46.1615 -1829.5229 0.0000 11388.8237 7098.1405 32920.5130 295.1534 25822.3725 32985.3923 300.1179 LDB: ============= START OF LOAD BALANCING ============== 7618.37 LDB: ============== END OF LOAD BALANCING =============== 7618.38 LDB: =============== DONE WITH MIGRATION ================ 7618.38 PRESSURE: 396300 0 0 0 0 0 0 0 0 0 GPRESSURE: 396300 0 0 0 0 0 0 0 0 0 PRESSAVG: 396300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396300 0 0 0 0 0 0 0 0 0 ENERGY: 396300 3736.1109 6043.8412 5164.0522 1202.1407 -47.3739 -1803.1594 0.0000 11387.8166 7265.4909 32948.9193 302.1122 25683.4284 33011.3419 299.6070 LDB: ============= START OF LOAD BALANCING ============== 7620.33 LDB: ============== END OF LOAD BALANCING =============== 7620.33 LDB: =============== DONE WITH MIGRATION ================ 7620.33 PRESSURE: 396400 0 0 0 0 0 0 0 0 0 GPRESSURE: 396400 0 0 0 0 0 0 0 0 0 PRESSAVG: 396400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396400 0 0 0 0 0 0 0 0 0 ENERGY: 396400 3809.0123 6039.5566 5158.8427 1249.6949 -46.4461 -1787.7105 0.0000 11389.2431 7127.5272 32939.7203 296.3754 25812.1931 33003.2497 299.8743 PRESSURE: 396500 0 0 0 0 0 0 0 0 0 GPRESSURE: 396500 0 0 0 0 0 0 0 0 0 PRESSAVG: 396500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396500 0 0 0 0 0 0 0 0 0 ENERGY: 396500 3813.5318 6050.4424 5162.1607 1271.6730 -46.5900 -1826.6114 0.0000 11387.8661 7151.6097 32964.0823 297.3768 25812.4726 33031.1554 299.5772 PRESSURE: 396600 0 0 0 0 0 0 0 0 0 GPRESSURE: 396600 0 0 0 0 0 0 0 0 0 PRESSAVG: 396600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396600 0 0 0 0 0 0 0 0 0 ENERGY: 396600 3706.2500 6056.8828 5168.4308 1205.1567 -44.5283 -1797.1265 0.0000 11382.0054 7238.1776 32915.2485 300.9764 25677.0708 32983.0469 300.3720 PRESSURE: 396700 0 0 0 0 0 0 0 0 0 GPRESSURE: 396700 0 0 0 0 0 0 0 0 0 PRESSAVG: 396700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396700 0 0 0 0 0 0 0 0 0 ENERGY: 396700 3747.0199 6006.1651 5134.4948 1240.6033 -45.3089 -1799.4522 0.0000 11382.2071 7241.8356 32907.5646 301.1285 25665.7290 32971.3295 299.3451 PRESSURE: 396800 0 0 0 0 0 0 0 0 0 GPRESSURE: 396800 0 0 0 0 0 0 0 0 0 PRESSAVG: 396800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396800 0 0 0 0 0 0 0 0 0 ENERGY: 396800 3701.7566 6076.8722 5165.3297 1221.3756 -46.4641 -1754.5074 0.0000 11381.8110 7120.7061 32866.8797 296.0917 25746.1737 32927.5741 299.7933 PRESSURE: 396900 0 0 0 0 0 0 0 0 0 GPRESSURE: 396900 0 0 0 0 0 0 0 0 0 PRESSAVG: 396900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396900 0 0 0 0 0 0 0 0 0 ENERGY: 396900 3764.8675 6086.0306 5204.9453 1227.7535 -47.0534 -1836.0206 0.0000 11380.9227 7207.8595 32989.3051 299.7157 25781.4456 33050.7814 299.5861 PRESSURE: 397000 0 0 0 0 0 0 0 0 0 GPRESSURE: 397000 0 0 0 0 0 0 0 0 0 PRESSAVG: 397000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397000 0 0 0 0 0 0 0 0 0 TIMING: 397000 CPU: 7596.51, 0.0190913/step Wall: 7631.69, 0.019218/step, 0.560525 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 397000 3755.5837 6084.5121 5153.6726 1238.3501 -45.4251 -1799.6583 0.0000 11386.1811 7225.4800 32998.6962 300.4484 25773.2162 33066.0054 300.7092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 397000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 397000 WRITING COORDINATES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 397100 0 0 0 0 0 0 0 0 0 GPRESSURE: 397100 0 0 0 0 0 0 0 0 0 PRESSAVG: 397100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397100 0 0 0 0 0 0 0 0 0 ENERGY: 397100 3757.9394 6055.4364 5179.7356 1235.1425 -44.9502 -1786.7558 0.0000 11386.8741 7306.2407 33089.6627 303.8066 25783.4220 33152.4694 302.4061 PRESSURE: 397200 0 0 0 0 0 0 0 0 0 GPRESSURE: 397200 0 0 0 0 0 0 0 0 0 PRESSAVG: 397200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397200 0 0 0 0 0 0 0 0 0 ENERGY: 397200 3800.9328 6195.6843 5158.0125 1245.3286 -45.5298 -1895.6915 0.0000 11381.5134 7208.3905 33048.6409 299.7378 25840.2504 33114.2221 302.6271 PRESSURE: 397300 0 0 0 0 0 0 0 0 0 GPRESSURE: 397300 0 0 0 0 0 0 0 0 0 PRESSAVG: 397300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397300 0 0 0 0 0 0 0 0 0 ENERGY: 397300 3802.2580 6050.6756 5190.7680 1225.8507 -46.6891 -1850.6414 0.0000 11383.2873 7268.1831 33023.6921 302.2241 25755.5090 33094.0849 302.2402 PRESSURE: 397400 0 0 0 0 0 0 0 0 0 GPRESSURE: 397400 0 0 0 0 0 0 0 0 0 PRESSAVG: 397400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397400 0 0 0 0 0 0 0 0 0 ENERGY: 397400 3754.6834 6181.2397 5175.9663 1179.6653 -47.5217 -1840.0766 0.0000 11384.4026 7281.8945 33070.2535 302.7942 25788.3590 33132.3881 301.9625 PRESSURE: 397500 0 0 0 0 0 0 0 0 0 GPRESSURE: 397500 0 0 0 0 0 0 0 0 0 PRESSAVG: 397500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397500 0 0 0 0 0 0 0 0 0 ENERGY: 397500 3751.7166 6150.3856 5186.2620 1233.0808 -47.8423 -1841.7237 0.0000 11387.7101 7208.9431 33028.5322 299.7608 25819.5891 33088.0871 302.3787 PRESSURE: 397600 0 0 0 0 0 0 0 0 0 GPRESSURE: 397600 0 0 0 0 0 0 0 0 0 PRESSAVG: 397600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397600 0 0 0 0 0 0 0 0 0 ENERGY: 397600 3789.4406 6082.2856 5217.2941 1201.7322 -46.6118 -1872.7511 0.0000 11383.1998 7361.2411 33115.8306 306.0936 25754.5894 33180.9473 302.7716 PRESSURE: 397700 0 0 0 0 0 0 0 0 0 GPRESSURE: 397700 0 0 0 0 0 0 0 0 0 PRESSAVG: 397700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397700 0 0 0 0 0 0 0 0 0 ENERGY: 397700 3728.6748 6201.7232 5172.3332 1197.1143 -45.0597 -1804.6858 0.0000 11381.4861 7246.8805 33078.4665 301.3383 25831.5860 33140.2466 302.4937 PRESSURE: 397800 0 0 0 0 0 0 0 0 0 GPRESSURE: 397800 0 0 0 0 0 0 0 0 0 PRESSAVG: 397800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397800 0 0 0 0 0 0 0 0 0 ENERGY: 397800 3747.3813 6113.0106 5163.7922 1233.1600 -45.2556 -1837.1953 0.0000 11380.4955 7261.2130 33016.6019 301.9343 25755.3888 33076.7747 302.2562 PRESSURE: 397900 0 0 0 0 0 0 0 0 0 GPRESSURE: 397900 0 0 0 0 0 0 0 0 0 PRESSAVG: 397900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397900 0 0 0 0 0 0 0 0 0 ENERGY: 397900 3720.8233 6131.8564 5189.1740 1168.0147 -46.0832 -1795.2555 0.0000 11379.6582 7295.8736 33044.0614 303.3755 25748.1878 33105.0403 301.3051 PRESSURE: 398000 0 0 0 0 0 0 0 0 0 GPRESSURE: 398000 0 0 0 0 0 0 0 0 0 PRESSAVG: 398000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398000 0 0 0 0 0 0 0 0 0 TIMING: 398000 CPU: 7615.59, 0.0190841/step Wall: 7650.85, 0.019156/step, 0.553396 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 398000 3713.0817 6062.6011 5245.8382 1232.6097 -46.4738 -1788.9426 0.0000 11378.0640 7109.9093 32906.6876 295.6428 25796.7784 32969.0963 300.5129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 398000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 398000 WRITING COORDINATES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 398100 0 0 0 0 0 0 0 0 0 GPRESSURE: 398100 0 0 0 0 0 0 0 0 0 PRESSAVG: 398100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398100 0 0 0 0 0 0 0 0 0 ENERGY: 398100 3761.2869 6015.3080 5243.5122 1252.0264 -45.9327 -1829.7448 0.0000 11376.5839 7118.3320 32891.3719 295.9930 25773.0399 32956.0073 298.3592 PRESSURE: 398200 0 0 0 0 0 0 0 0 0 GPRESSURE: 398200 0 0 0 0 0 0 0 0 0 PRESSAVG: 398200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398200 0 0 0 0 0 0 0 0 0 ENERGY: 398200 3740.9700 6055.7483 5155.8594 1227.1944 -45.5553 -1821.6749 0.0000 11371.8260 7132.3928 32816.7606 296.5777 25684.3678 32872.9509 297.8220 PRESSURE: 398300 0 0 0 0 0 0 0 0 0 GPRESSURE: 398300 0 0 0 0 0 0 0 0 0 PRESSAVG: 398300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398300 0 0 0 0 0 0 0 0 0 ENERGY: 398300 3703.9447 6113.8815 5148.2285 1230.7542 -45.5225 -1799.9977 0.0000 11363.3667 7127.9658 32842.6213 296.3936 25714.6555 32904.4691 298.5703 PRESSURE: 398400 0 0 0 0 0 0 0 0 0 GPRESSURE: 398400 0 0 0 0 0 0 0 0 0 PRESSAVG: 398400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398400 0 0 0 0 0 0 0 0 0 ENERGY: 398400 3680.9077 6089.3433 5168.5788 1214.7030 -45.3189 -1768.9387 0.0000 11360.3600 7156.3973 32856.0326 297.5758 25699.6353 32917.2640 298.6333 PRESSURE: 398500 0 0 0 0 0 0 0 0 0 GPRESSURE: 398500 0 0 0 0 0 0 0 0 0 PRESSAVG: 398500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398500 0 0 0 0 0 0 0 0 0 ENERGY: 398500 3726.8220 6073.2852 5190.1164 1241.8144 -46.4972 -1811.2934 0.0000 11351.8349 7077.4997 32803.5820 294.2951 25726.0823 32868.2421 298.5251 PRESSURE: 398600 0 0 0 0 0 0 0 0 0 GPRESSURE: 398600 0 0 0 0 0 0 0 0 0 PRESSAVG: 398600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398600 0 0 0 0 0 0 0 0 0 ENERGY: 398600 3743.5913 6017.5856 5242.7455 1210.4312 -46.6303 -1843.9127 0.0000 11348.0367 7148.1346 32819.9820 297.2323 25671.8474 32878.0580 298.2985 PRESSURE: 398700 0 0 0 0 0 0 0 0 0 GPRESSURE: 398700 0 0 0 0 0 0 0 0 0 PRESSAVG: 398700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398700 0 0 0 0 0 0 0 0 0 ENERGY: 398700 3769.3863 6086.5695 5253.3673 1228.2763 -44.9645 -1876.5272 0.0000 11363.6231 7197.4763 32977.2071 299.2840 25779.7308 33038.7313 298.9100 PRESSURE: 398800 0 0 0 0 0 0 0 0 0 GPRESSURE: 398800 0 0 0 0 0 0 0 0 0 PRESSAVG: 398800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398800 0 0 0 0 0 0 0 0 0 ENERGY: 398800 3655.2005 6051.9190 5246.0386 1206.0987 -44.0264 -1821.4834 0.0000 11369.8481 7258.9135 32922.5086 301.8387 25663.5951 32987.0864 299.6268 PRESSURE: 398900 0 0 0 0 0 0 0 0 0 GPRESSURE: 398900 0 0 0 0 0 0 0 0 0 PRESSAVG: 398900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398900 0 0 0 0 0 0 0 0 0 ENERGY: 398900 3713.1459 5958.2093 5190.0157 1225.8706 -45.6753 -1784.0098 0.0000 11367.3224 7174.2021 32799.0810 298.3162 25624.8789 32862.3847 298.6053 PRESSURE: 399000 0 0 0 0 0 0 0 0 0 GPRESSURE: 399000 0 0 0 0 0 0 0 0 0 PRESSAVG: 399000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399000 0 0 0 0 0 0 0 0 0 TIMING: 399000 CPU: 7634.7, 0.0191068/step Wall: 7670.02, 0.0191762/step, 0.548651 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 399000 3766.0591 6054.8727 5177.0383 1216.1528 -46.1549 -1775.6995 0.0000 11375.8684 7101.7176 32869.8546 295.3022 25768.1370 32933.1263 296.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 399000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 399000 WRITING COORDINATES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 399100 0 0 0 0 0 0 0 0 0 GPRESSURE: 399100 0 0 0 0 0 0 0 0 0 PRESSAVG: 399100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399100 0 0 0 0 0 0 0 0 0 ENERGY: 399100 3673.5020 6048.9131 5180.3228 1211.7205 -44.7871 -1831.7550 0.0000 11374.6702 7153.4653 32766.0517 297.4539 25612.5864 32825.3392 298.2994 PRESSURE: 399200 0 0 0 0 0 0 0 0 0 GPRESSURE: 399200 0 0 0 0 0 0 0 0 0 PRESSAVG: 399200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399200 0 0 0 0 0 0 0 0 0 ENERGY: 399200 3748.3102 6032.0643 5150.0854 1183.5207 -45.4418 -1843.2858 0.0000 11373.5900 7306.4119 32905.2549 303.8137 25598.8430 32971.2172 297.7039 PRESSURE: 399300 0 0 0 0 0 0 0 0 0 GPRESSURE: 399300 0 0 0 0 0 0 0 0 0 PRESSAVG: 399300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399300 0 0 0 0 0 0 0 0 0 ENERGY: 399300 3755.2047 6032.3342 5184.6857 1232.0482 -45.4604 -1809.2226 0.0000 11370.0577 7135.7211 32855.3685 296.7161 25719.6474 32911.8242 299.2274 PRESSURE: 399400 0 0 0 0 0 0 0 0 0 GPRESSURE: 399400 0 0 0 0 0 0 0 0 0 PRESSAVG: 399400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399400 0 0 0 0 0 0 0 0 0 ENERGY: 399400 3714.8579 6108.0904 5177.6583 1234.6102 -44.3441 -1852.6871 0.0000 11367.3216 7118.4230 32823.9301 295.9968 25705.5071 32886.9334 298.2767 PRESSURE: 399500 0 0 0 0 0 0 0 0 0 GPRESSURE: 399500 0 0 0 0 0 0 0 0 0 PRESSAVG: 399500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399500 0 0 0 0 0 0 0 0 0 ENERGY: 399500 3714.9379 6077.0884 5142.9245 1215.5395 -43.3498 -1783.4989 0.0000 11363.6291 7187.2221 32874.4929 298.8576 25687.2708 32940.9060 298.6698 PRESSURE: 399600 0 0 0 0 0 0 0 0 0 GPRESSURE: 399600 0 0 0 0 0 0 0 0 0 PRESSAVG: 399600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399600 0 0 0 0 0 0 0 0 0 ENERGY: 399600 3734.9198 6074.5874 5133.7887 1177.8613 -44.3348 -1749.7015 0.0000 11360.5256 7194.2111 32881.8577 299.1482 25687.6466 32944.9624 299.0264 PRESSURE: 399700 0 0 0 0 0 0 0 0 0 GPRESSURE: 399700 0 0 0 0 0 0 0 0 0 PRESSAVG: 399700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399700 0 0 0 0 0 0 0 0 0 ENERGY: 399700 3768.9485 6147.1310 5195.7417 1238.8324 -45.4012 -1832.1584 0.0000 11371.3404 7128.2163 32972.6508 296.4040 25844.4344 33032.7506 299.3125 PRESSURE: 399800 0 0 0 0 0 0 0 0 0 GPRESSURE: 399800 0 0 0 0 0 0 0 0 0 PRESSAVG: 399800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399800 0 0 0 0 0 0 0 0 0 ENERGY: 399800 3714.6461 6042.2728 5214.0480 1225.4759 -45.5194 -1759.3769 0.0000 11378.4336 7220.4748 32990.4549 300.2403 25769.9802 33050.9588 299.4210 PRESSURE: 399900 0 0 0 0 0 0 0 0 0 GPRESSURE: 399900 0 0 0 0 0 0 0 0 0 PRESSAVG: 399900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399900 0 0 0 0 0 0 0 0 0 ENERGY: 399900 3759.8015 6070.4897 5227.7315 1208.2906 -45.5960 -1760.4533 0.0000 11377.7641 7184.6319 33022.6600 298.7499 25838.0281 33086.0070 301.0849 PRESSURE: 400000 0 0 0 0 0 0 0 0 0 GPRESSURE: 400000 0 0 0 0 0 0 0 0 0 PRESSAVG: 400000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400000 0 0 0 0 0 0 0 0 0 TIMING: 400000 CPU: 7653.81, 0.019109/step Wall: 7689.2, 0.0191732/step, 0.543241 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400000 3821.6269 6035.7300 5195.7558 1213.9707 -46.2968 -1790.0926 0.0000 11360.1107 7180.8651 32971.6697 298.5933 25790.8046 33035.0018 300.8277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 400100 0 0 0 0 0 0 0 0 0 GPRESSURE: 400100 0 0 0 0 0 0 0 0 0 PRESSAVG: 400100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400100 0 0 0 0 0 0 0 0 0 ENERGY: 400100 3754.5466 6041.4479 5162.8271 1237.9766 -46.2334 -1798.7103 0.0000 11355.6988 7230.3973 32937.9505 300.6529 25707.5532 33002.5179 299.1766 PRESSURE: 400200 0 0 0 0 0 0 0 0 0 GPRESSURE: 400200 0 0 0 0 0 0 0 0 0 PRESSAVG: 400200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400200 0 0 0 0 0 0 0 0 0 ENERGY: 400200 3817.5376 6018.2266 5201.2767 1254.5842 -47.3250 -1820.2994 0.0000 11363.8613 7086.1913 32874.0533 294.6566 25787.8620 32937.8147 298.5793 LDB: ============= START OF LOAD BALANCING ============== 7695.15 LDB: ============== END OF LOAD BALANCING =============== 7695.16 LDB: =============== DONE WITH MIGRATION ================ 7695.16 PRESSURE: 400300 0 0 0 0 0 0 0 0 0 GPRESSURE: 400300 0 0 0 0 0 0 0 0 0 PRESSAVG: 400300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400300 0 0 0 0 0 0 0 0 0 ENERGY: 400300 3795.8327 5931.9566 5208.4270 1264.6425 -47.3791 -1793.7129 0.0000 11367.0833 7165.8063 32892.6564 297.9671 25726.8501 32954.9468 298.4204 LDB: ============= START OF LOAD BALANCING ============== 7697.09 LDB: ============== END OF LOAD BALANCING =============== 7697.09 LDB: =============== DONE WITH MIGRATION ================ 7697.09 PRESSURE: 400400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400400 0 0 0 0 0 0 0 0 0 PRESSAVG: 400400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400400 0 0 0 0 0 0 0 0 0 ENERGY: 400400 3764.8333 6096.1261 5158.1296 1206.2154 -45.6132 -1836.1425 0.0000 11366.7277 7249.7852 32960.0615 301.4591 25710.2764 33025.2596 299.7736 PRESSURE: 400500 0 0 0 0 0 0 0 0 0 GPRESSURE: 400500 0 0 0 0 0 0 0 0 0 PRESSAVG: 400500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400500 0 0 0 0 0 0 0 0 0 ENERGY: 400500 3703.1635 6096.7166 5184.8192 1232.6192 -46.2875 -1812.7745 0.0000 11360.3851 7285.0393 33003.6809 302.9250 25718.6416 33063.1310 301.0974 PRESSURE: 400600 0 0 0 0 0 0 0 0 0 GPRESSURE: 400600 0 0 0 0 0 0 0 0 0 PRESSAVG: 400600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400600 0 0 0 0 0 0 0 0 0 ENERGY: 400600 3643.8197 6070.4967 5222.5020 1238.2910 -46.4979 -1730.0906 0.0000 11361.1518 7197.6359 32957.3086 299.2906 25759.6727 33018.6978 300.1825 PRESSURE: 400700 0 0 0 0 0 0 0 0 0 GPRESSURE: 400700 0 0 0 0 0 0 0 0 0 PRESSAVG: 400700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400700 0 0 0 0 0 0 0 0 0 ENERGY: 400700 3775.9049 6052.3989 5173.6643 1239.3441 -46.5123 -1774.1100 0.0000 11353.5284 7174.4792 32948.6975 298.3277 25774.2183 33009.7601 300.1038 PRESSURE: 400800 0 0 0 0 0 0 0 0 0 GPRESSURE: 400800 0 0 0 0 0 0 0 0 0 PRESSAVG: 400800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400800 0 0 0 0 0 0 0 0 0 ENERGY: 400800 3686.7350 6095.6359 5202.1003 1266.0605 -44.9624 -1799.1243 0.0000 11361.7964 7140.4140 32908.6555 296.9112 25768.2414 32970.5500 299.1681 PRESSURE: 400900 0 0 0 0 0 0 0 0 0 GPRESSURE: 400900 0 0 0 0 0 0 0 0 0 PRESSAVG: 400900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400900 0 0 0 0 0 0 0 0 0 ENERGY: 400900 3830.2971 6131.1644 5233.6375 1195.0576 -43.6227 -1845.0444 0.0000 11360.7389 7133.1654 32995.3937 296.6098 25862.2284 33055.5998 299.7197 PRESSURE: 401000 0 0 0 0 0 0 0 0 0 GPRESSURE: 401000 0 0 0 0 0 0 0 0 0 PRESSAVG: 401000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401000 0 0 0 0 0 0 0 0 0 TIMING: 401000 CPU: 7672.94, 0.0191264/step Wall: 7708.52, 0.0193186/step, 0.541995 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 401000 3707.1868 6044.7521 5207.2912 1217.2438 -45.6162 -1795.0904 0.0000 11361.0010 7236.4881 32933.2564 300.9062 25696.7683 32997.5882 299.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 401000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 401000 WRITING COORDINATES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 401100 0 0 0 0 0 0 0 0 0 GPRESSURE: 401100 0 0 0 0 0 0 0 0 0 PRESSAVG: 401100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401100 0 0 0 0 0 0 0 0 0 ENERGY: 401100 3724.9733 6032.5327 5238.0207 1263.4051 -44.8500 -1860.4279 0.0000 11361.2537 7307.7103 33022.6179 303.8677 25714.9076 33087.9715 300.6421 PRESSURE: 401200 0 0 0 0 0 0 0 0 0 GPRESSURE: 401200 0 0 0 0 0 0 0 0 0 PRESSAVG: 401200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401200 0 0 0 0 0 0 0 0 0 ENERGY: 401200 3844.1787 6029.2894 5201.5118 1244.3511 -44.7096 -1857.2617 0.0000 11370.5792 7152.2595 32940.1984 297.4038 25787.9389 33003.5503 300.2760 PRESSURE: 401300 0 0 0 0 0 0 0 0 0 GPRESSURE: 401300 0 0 0 0 0 0 0 0 0 PRESSAVG: 401300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401300 0 0 0 0 0 0 0 0 0 ENERGY: 401300 3767.1540 5998.4228 5209.5106 1219.2669 -45.5936 -1861.8789 0.0000 11383.1522 7306.0276 32976.0615 303.7977 25670.0339 33044.2472 300.9919 PRESSURE: 401400 0 0 0 0 0 0 0 0 0 GPRESSURE: 401400 0 0 0 0 0 0 0 0 0 PRESSAVG: 401400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401400 0 0 0 0 0 0 0 0 0 ENERGY: 401400 3778.1796 6093.5015 5153.1333 1199.8554 -47.0675 -1845.4943 0.0000 11385.9309 7180.6723 32898.7113 298.5852 25718.0389 32960.4749 301.4455 PRESSURE: 401500 0 0 0 0 0 0 0 0 0 GPRESSURE: 401500 0 0 0 0 0 0 0 0 0 PRESSAVG: 401500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401500 0 0 0 0 0 0 0 0 0 ENERGY: 401500 3614.1147 6024.0099 5197.1675 1200.0496 -45.6835 -1770.6308 0.0000 11380.8435 7166.9272 32766.7982 298.0137 25599.8709 32828.8716 297.5762 PRESSURE: 401600 0 0 0 0 0 0 0 0 0 GPRESSURE: 401600 0 0 0 0 0 0 0 0 0 PRESSAVG: 401600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401600 0 0 0 0 0 0 0 0 0 ENERGY: 401600 3687.0565 6065.2620 5188.3286 1211.9998 -44.4947 -1840.7764 0.0000 11383.0061 7199.0054 32849.3871 299.3476 25650.3817 32913.0868 296.5543 PRESSURE: 401700 0 0 0 0 0 0 0 0 0 GPRESSURE: 401700 0 0 0 0 0 0 0 0 0 PRESSAVG: 401700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401700 0 0 0 0 0 0 0 0 0 ENERGY: 401700 3661.8098 6079.6539 5169.1190 1191.5068 -43.8489 -1785.3862 0.0000 11366.9829 7205.7353 32845.5727 299.6274 25639.8374 32907.6060 299.2081 PRESSURE: 401800 0 0 0 0 0 0 0 0 0 GPRESSURE: 401800 0 0 0 0 0 0 0 0 0 PRESSAVG: 401800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401800 0 0 0 0 0 0 0 0 0 ENERGY: 401800 3753.5673 6094.5605 5132.6878 1221.8092 -46.7475 -1844.3903 0.0000 11370.9938 7172.5363 32855.0173 298.2469 25682.4809 32918.7444 297.6040 PRESSURE: 401900 0 0 0 0 0 0 0 0 0 GPRESSURE: 401900 0 0 0 0 0 0 0 0 0 PRESSAVG: 401900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401900 0 0 0 0 0 0 0 0 0 ENERGY: 401900 3708.0424 6043.6166 5198.5461 1190.7816 -46.3398 -1809.4663 0.0000 11373.0630 7261.0825 32919.3262 301.9288 25658.2437 32981.6859 299.5749 PRESSURE: 402000 0 0 0 0 0 0 0 0 0 GPRESSURE: 402000 0 0 0 0 0 0 0 0 0 PRESSAVG: 402000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402000 0 0 0 0 0 0 0 0 0 TIMING: 402000 CPU: 7692.04, 0.0191007/step Wall: 7727.68, 0.0191686/step, 0.53246 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 402000 3801.1456 6041.2204 5190.5895 1200.3596 -46.8912 -1830.0811 0.0000 11371.3031 7246.7866 32974.4325 301.3344 25727.6459 33031.5331 301.4316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 402000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 402000 WRITING COORDINATES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 402100 0 0 0 0 0 0 0 0 0 GPRESSURE: 402100 0 0 0 0 0 0 0 0 0 PRESSAVG: 402100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402100 0 0 0 0 0 0 0 0 0 ENERGY: 402100 3701.5068 6103.2645 5209.1019 1214.0807 -46.1839 -1817.4006 0.0000 11371.6132 7240.7062 32976.6888 301.0816 25735.9826 33040.1233 301.1227 PRESSURE: 402200 0 0 0 0 0 0 0 0 0 GPRESSURE: 402200 0 0 0 0 0 0 0 0 0 PRESSAVG: 402200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402200 0 0 0 0 0 0 0 0 0 ENERGY: 402200 3757.5887 6083.7406 5192.9576 1202.7204 -44.5283 -1820.0407 0.0000 11368.2949 7261.5482 33002.2812 301.9482 25740.7331 33066.5626 301.3055 PRESSURE: 402300 0 0 0 0 0 0 0 0 0 GPRESSURE: 402300 0 0 0 0 0 0 0 0 0 PRESSAVG: 402300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402300 0 0 0 0 0 0 0 0 0 ENERGY: 402300 3721.5273 6143.2037 5226.3480 1240.1582 -43.4773 -1782.8111 0.0000 11376.7754 7096.7193 32978.4435 295.0943 25881.7241 33041.4196 300.5735 PRESSURE: 402400 0 0 0 0 0 0 0 0 0 GPRESSURE: 402400 0 0 0 0 0 0 0 0 0 PRESSAVG: 402400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402400 0 0 0 0 0 0 0 0 0 ENERGY: 402400 3715.7891 6031.4517 5244.5874 1237.0458 -45.9268 -1793.2046 0.0000 11383.3186 7236.9835 33010.0447 300.9268 25773.0611 33070.0358 301.8571 PRESSURE: 402500 0 0 0 0 0 0 0 0 0 GPRESSURE: 402500 0 0 0 0 0 0 0 0 0 PRESSAVG: 402500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402500 0 0 0 0 0 0 0 0 0 ENERGY: 402500 3750.5294 6163.2629 5192.6131 1193.1474 -44.4270 -1858.2197 0.0000 11379.9823 7321.3336 33098.2221 304.4342 25776.8884 33162.3014 302.3714 PRESSURE: 402600 0 0 0 0 0 0 0 0 0 GPRESSURE: 402600 0 0 0 0 0 0 0 0 0 PRESSAVG: 402600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402600 0 0 0 0 0 0 0 0 0 ENERGY: 402600 3802.4768 6143.9754 5201.1906 1233.1520 -44.2599 -1872.9885 0.0000 11378.4898 7269.8342 33111.8704 302.2928 25842.0363 33174.2178 303.4958 PRESSURE: 402700 0 0 0 0 0 0 0 0 0 GPRESSURE: 402700 0 0 0 0 0 0 0 0 0 PRESSAVG: 402700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402700 0 0 0 0 0 0 0 0 0 ENERGY: 402700 3779.6453 6151.9578 5190.5374 1188.3472 -45.5881 -1773.3884 0.0000 11372.4371 7247.2368 33111.1851 301.3531 25863.9483 33179.2975 302.3375 PRESSURE: 402800 0 0 0 0 0 0 0 0 0 GPRESSURE: 402800 0 0 0 0 0 0 0 0 0 PRESSAVG: 402800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402800 0 0 0 0 0 0 0 0 0 ENERGY: 402800 3815.7374 6180.2168 5204.0148 1236.9791 -45.8609 -1831.6877 0.0000 11367.6505 7178.1219 33105.1719 298.4792 25927.0500 33166.9087 302.4832 PRESSURE: 402900 0 0 0 0 0 0 0 0 0 GPRESSURE: 402900 0 0 0 0 0 0 0 0 0 PRESSAVG: 402900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402900 0 0 0 0 0 0 0 0 0 ENERGY: 402900 3860.9159 6133.9458 5253.6179 1198.1941 -47.8020 -1809.3675 0.0000 11372.8916 7216.9221 33179.3178 300.0926 25962.3957 33238.2722 303.7809 PRESSURE: 403000 0 0 0 0 0 0 0 0 0 GPRESSURE: 403000 0 0 0 0 0 0 0 0 0 PRESSAVG: 403000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403000 0 0 0 0 0 0 0 0 0 TIMING: 403000 CPU: 7711.15, 0.0191123/step Wall: 7746.86, 0.0191759/step, 0.527337 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 403000 3783.2051 6029.8754 5184.4815 1256.7725 -45.5929 -1818.0196 0.0000 11367.0850 7371.5502 33129.3571 306.5223 25757.8069 33192.9048 304.3186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 403000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 403000 WRITING COORDINATES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 403100 0 0 0 0 0 0 0 0 0 GPRESSURE: 403100 0 0 0 0 0 0 0 0 0 PRESSAVG: 403100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403100 0 0 0 0 0 0 0 0 0 ENERGY: 403100 3795.9542 6171.2272 5182.7516 1241.6876 -46.4809 -1913.9697 0.0000 11367.3242 7257.4085 33055.9027 301.7761 25798.4942 33119.0472 302.6873 PRESSURE: 403200 0 0 0 0 0 0 0 0 0 GPRESSURE: 403200 0 0 0 0 0 0 0 0 0 PRESSAVG: 403200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403200 0 0 0 0 0 0 0 0 0 ENERGY: 403200 3710.4848 6115.8630 5231.3327 1248.8541 -46.4900 -1860.6260 0.0000 11373.8400 7258.5432 33031.8018 301.8233 25773.2587 33091.0285 303.3987 PRESSURE: 403300 0 0 0 0 0 0 0 0 0 GPRESSURE: 403300 0 0 0 0 0 0 0 0 0 PRESSAVG: 403300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403300 0 0 0 0 0 0 0 0 0 ENERGY: 403300 3725.6127 6046.9696 5190.5070 1254.9086 -48.4074 -1782.7787 0.0000 11379.9808 7192.7528 32959.5454 299.0876 25766.7927 33023.9489 300.8585 PRESSURE: 403400 0 0 0 0 0 0 0 0 0 GPRESSURE: 403400 0 0 0 0 0 0 0 0 0 PRESSAVG: 403400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403400 0 0 0 0 0 0 0 0 0 ENERGY: 403400 3758.6925 6042.0792 5201.4451 1204.3019 -46.7440 -1798.6999 0.0000 11374.6765 7139.2116 32874.9629 296.8612 25735.7513 32935.3105 299.9147 PRESSURE: 403500 0 0 0 0 0 0 0 0 0 GPRESSURE: 403500 0 0 0 0 0 0 0 0 0 PRESSAVG: 403500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403500 0 0 0 0 0 0 0 0 0 ENERGY: 403500 3694.1916 6065.4793 5194.5506 1208.7085 -45.3673 -1851.2690 0.0000 11376.5041 7137.8941 32780.6918 296.8065 25642.7977 32841.4513 297.2713 PRESSURE: 403600 0 0 0 0 0 0 0 0 0 GPRESSURE: 403600 0 0 0 0 0 0 0 0 0 PRESSAVG: 403600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403600 0 0 0 0 0 0 0 0 0 ENERGY: 403600 3615.1983 6021.1862 5215.7640 1240.4337 -47.2849 -1829.3074 0.0000 11373.0849 7138.3931 32727.4680 296.8272 25589.0749 32792.2429 296.6253 PRESSURE: 403700 0 0 0 0 0 0 0 0 0 GPRESSURE: 403700 0 0 0 0 0 0 0 0 0 PRESSAVG: 403700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403700 0 0 0 0 0 0 0 0 0 ENERGY: 403700 3660.2026 6034.5034 5185.1010 1251.0792 -47.3975 -1748.3207 0.0000 11374.0891 7065.8811 32775.1382 293.8120 25709.2570 32838.4581 296.0892 PRESSURE: 403800 0 0 0 0 0 0 0 0 0 GPRESSURE: 403800 0 0 0 0 0 0 0 0 0 PRESSAVG: 403800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403800 0 0 0 0 0 0 0 0 0 ENERGY: 403800 3709.2776 5998.6601 5200.1857 1242.7470 -49.1144 -1846.5835 0.0000 11376.5803 7232.8808 32864.6335 300.7562 25631.7527 32929.9326 297.0168 PRESSURE: 403900 0 0 0 0 0 0 0 0 0 GPRESSURE: 403900 0 0 0 0 0 0 0 0 0 PRESSAVG: 403900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403900 0 0 0 0 0 0 0 0 0 ENERGY: 403900 3719.3288 6005.4401 5152.1182 1201.9670 -47.9191 -1784.4928 0.0000 11372.1234 7266.0134 32884.5789 302.1339 25618.5656 32946.7954 298.1052 PRESSURE: 404000 0 0 0 0 0 0 0 0 0 GPRESSURE: 404000 0 0 0 0 0 0 0 0 0 PRESSAVG: 404000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404000 0 0 0 0 0 0 0 0 0 TIMING: 404000 CPU: 7730.25, 0.019099/step Wall: 7766.02, 0.019163/step, 0.521659 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 404000 3766.0179 6122.5427 5208.8151 1246.8125 -47.9181 -1806.6812 0.0000 11362.5488 7135.5694 32987.7071 296.7098 25852.1377 33046.9137 299.4976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 404000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 404000 WRITING COORDINATES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 404100 0 0 0 0 0 0 0 0 0 GPRESSURE: 404100 0 0 0 0 0 0 0 0 0 PRESSAVG: 404100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404100 0 0 0 0 0 0 0 0 0 ENERGY: 404100 3701.7802 6028.3981 5205.4895 1242.7043 -46.0115 -1819.5708 0.0000 11359.7178 7271.6169 32944.1247 302.3669 25672.5077 33005.8552 300.0496 PRESSURE: 404200 0 0 0 0 0 0 0 0 0 GPRESSURE: 404200 0 0 0 0 0 0 0 0 0 PRESSAVG: 404200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404200 0 0 0 0 0 0 0 0 0 ENERGY: 404200 3775.2483 6091.3648 5209.6640 1221.7326 -45.1907 -1812.5110 0.0000 11358.2808 7227.7812 33026.3701 300.5441 25798.5889 33092.2209 300.0720 LDB: ============= START OF LOAD BALANCING ============== 7771.91 LDB: ============== END OF LOAD BALANCING =============== 7771.92 LDB: =============== DONE WITH MIGRATION ================ 7771.92 PRESSURE: 404300 0 0 0 0 0 0 0 0 0 GPRESSURE: 404300 0 0 0 0 0 0 0 0 0 PRESSAVG: 404300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404300 0 0 0 0 0 0 0 0 0 ENERGY: 404300 3777.6816 6137.7606 5222.7754 1192.0850 -47.4336 -1804.7640 0.0000 11358.3623 7289.6100 33126.0773 303.1151 25836.4673 33184.7956 302.1951 LDB: ============= START OF LOAD BALANCING ============== 7773.85 LDB: ============== END OF LOAD BALANCING =============== 7773.85 LDB: =============== DONE WITH MIGRATION ================ 7773.88 PRESSURE: 404400 0 0 0 0 0 0 0 0 0 GPRESSURE: 404400 0 0 0 0 0 0 0 0 0 PRESSAVG: 404400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404400 0 0 0 0 0 0 0 0 0 ENERGY: 404400 3736.9782 6136.8517 5120.0458 1221.5844 -46.0103 -1770.8502 0.0000 11351.3926 7368.6012 33118.5934 306.3997 25749.9922 33189.6361 304.6336 PRESSURE: 404500 0 0 0 0 0 0 0 0 0 GPRESSURE: 404500 0 0 0 0 0 0 0 0 0 PRESSAVG: 404500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404500 0 0 0 0 0 0 0 0 0 ENERGY: 404500 3741.5803 6100.7587 5170.4992 1208.0772 -45.5629 -1794.9181 0.0000 11347.7161 7265.7683 32993.9189 302.1237 25728.1506 33054.5513 302.8824 PRESSURE: 404600 0 0 0 0 0 0 0 0 0 GPRESSURE: 404600 0 0 0 0 0 0 0 0 0 PRESSAVG: 404600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404600 0 0 0 0 0 0 0 0 0 ENERGY: 404600 3732.1537 6113.2432 5139.0660 1242.2469 -45.1028 -1776.5046 0.0000 11359.4443 7283.9036 33048.4503 302.8778 25764.5467 33115.0110 302.3606 PRESSURE: 404700 0 0 0 0 0 0 0 0 0 GPRESSURE: 404700 0 0 0 0 0 0 0 0 0 PRESSAVG: 404700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404700 0 0 0 0 0 0 0 0 0 ENERGY: 404700 3716.8022 6088.2836 5187.1403 1256.2870 -45.3692 -1848.7113 0.0000 11363.6224 7272.6024 32990.6573 302.4079 25718.0550 33055.6767 301.1234 PRESSURE: 404800 0 0 0 0 0 0 0 0 0 GPRESSURE: 404800 0 0 0 0 0 0 0 0 0 PRESSAVG: 404800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404800 0 0 0 0 0 0 0 0 0 ENERGY: 404800 3756.9298 6126.2622 5150.0472 1238.5134 -44.3386 -1869.0475 0.0000 11380.0922 7272.9390 33011.3978 302.4219 25738.4588 33074.7632 301.2383 PRESSURE: 404900 0 0 0 0 0 0 0 0 0 GPRESSURE: 404900 0 0 0 0 0 0 0 0 0 PRESSAVG: 404900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404900 0 0 0 0 0 0 0 0 0 ENERGY: 404900 3701.9774 6137.0401 5181.7921 1180.0981 -43.9548 -1764.4291 0.0000 11378.3588 7254.0730 33024.9556 301.6374 25770.8827 33086.4889 302.2157 PRESSURE: 405000 0 0 0 0 0 0 0 0 0 GPRESSURE: 405000 0 0 0 0 0 0 0 0 0 PRESSAVG: 405000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405000 0 0 0 0 0 0 0 0 0 TIMING: 405000 CPU: 7749.34, 0.0190887/step Wall: 7785.26, 0.0192403/step, 0.51842 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 405000 3755.5219 6144.1981 5181.5783 1254.8998 -45.4801 -1821.2594 0.0000 11375.8754 7093.0918 32938.4257 294.9435 25845.3339 32993.3557 300.4196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 405100 0 0 0 0 0 0 0 0 0 GPRESSURE: 405100 0 0 0 0 0 0 0 0 0 PRESSAVG: 405100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405100 0 0 0 0 0 0 0 0 0 ENERGY: 405100 3781.5121 6104.2944 5167.1479 1236.9577 -46.1245 -1813.2686 0.0000 11368.6776 7194.0545 32993.2511 299.1417 25799.1966 33050.7310 299.9406 PRESSURE: 405200 0 0 0 0 0 0 0 0 0 GPRESSURE: 405200 0 0 0 0 0 0 0 0 0 PRESSAVG: 405200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405200 0 0 0 0 0 0 0 0 0 ENERGY: 405200 3684.5798 6203.4113 5199.1360 1196.4818 -44.7461 -1837.4587 0.0000 11366.5146 7182.1991 32950.1178 298.6487 25767.9187 33011.8653 300.7878 PRESSURE: 405300 0 0 0 0 0 0 0 0 0 GPRESSURE: 405300 0 0 0 0 0 0 0 0 0 PRESSAVG: 405300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405300 0 0 0 0 0 0 0 0 0 ENERGY: 405300 3738.2275 6051.1464 5192.8303 1217.1763 -44.1217 -1822.7079 0.0000 11359.1814 7220.3309 32912.0633 300.2343 25691.7323 32974.7814 300.0214 PRESSURE: 405400 0 0 0 0 0 0 0 0 0 GPRESSURE: 405400 0 0 0 0 0 0 0 0 0 PRESSAVG: 405400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405400 0 0 0 0 0 0 0 0 0 ENERGY: 405400 3707.8690 6078.7627 5187.7280 1216.6949 -44.0509 -1853.1635 0.0000 11363.5204 7215.4915 32872.8520 300.0331 25657.3606 32930.7351 299.6763 PRESSURE: 405500 0 0 0 0 0 0 0 0 0 GPRESSURE: 405500 0 0 0 0 0 0 0 0 0 PRESSAVG: 405500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405500 0 0 0 0 0 0 0 0 0 ENERGY: 405500 3656.3251 6089.1805 5155.7777 1208.4773 -43.1338 -1789.3008 0.0000 11364.8102 7205.7136 32847.8498 299.6265 25642.1363 32922.5748 297.2513 PRESSURE: 405600 0 0 0 0 0 0 0 0 0 GPRESSURE: 405600 0 0 0 0 0 0 0 0 0 PRESSAVG: 405600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405600 0 0 0 0 0 0 0 0 0 ENERGY: 405600 3708.1582 6120.4704 5165.9960 1234.0974 -44.1427 -1810.4344 0.0000 11362.8579 7227.8969 32964.8997 300.5489 25737.0029 33026.0357 298.4468 PRESSURE: 405700 0 0 0 0 0 0 0 0 0 GPRESSURE: 405700 0 0 0 0 0 0 0 0 0 PRESSAVG: 405700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405700 0 0 0 0 0 0 0 0 0 ENERGY: 405700 3749.7008 6048.3247 5140.2375 1277.2981 -44.6079 -1809.0521 0.0000 11356.5719 7222.3241 32940.7972 300.3172 25718.4731 33002.7686 301.1695 PRESSURE: 405800 0 0 0 0 0 0 0 0 0 GPRESSURE: 405800 0 0 0 0 0 0 0 0 0 PRESSAVG: 405800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405800 0 0 0 0 0 0 0 0 0 ENERGY: 405800 3695.9311 6091.0110 5143.7021 1240.1795 -44.0290 -1707.7073 0.0000 11354.9650 7120.6221 32894.6744 296.0883 25774.0524 32955.9204 298.7098 PRESSURE: 405900 0 0 0 0 0 0 0 0 0 GPRESSURE: 405900 0 0 0 0 0 0 0 0 0 PRESSAVG: 405900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405900 0 0 0 0 0 0 0 0 0 ENERGY: 405900 3780.2718 6039.7727 5143.4903 1251.6194 -44.3557 -1788.3034 0.0000 11361.7399 7165.8754 32910.1105 297.9700 25744.2351 32968.7938 298.9941 PRESSURE: 406000 0 0 0 0 0 0 0 0 0 GPRESSURE: 406000 0 0 0 0 0 0 0 0 0 PRESSAVG: 406000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406000 0 0 0 0 0 0 0 0 0 TIMING: 406000 CPU: 7768.46, 0.0191274/step Wall: 7804.5, 0.0192351/step, 0.512937 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 406000 3720.3904 6099.9260 5134.0751 1229.9209 -44.3645 -1760.7718 0.0000 11353.4818 7189.5361 32922.1940 298.9538 25732.6579 32981.5780 300.4184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 406000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 406000 WRITING COORDINATES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406100 0 0 0 0 0 0 0 0 0 GPRESSURE: 406100 0 0 0 0 0 0 0 0 0 PRESSAVG: 406100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406100 0 0 0 0 0 0 0 0 0 ENERGY: 406100 3708.1965 6030.5270 5180.7136 1246.5795 -45.6153 -1810.4589 0.0000 11355.0318 7163.0581 32828.0322 297.8528 25664.9741 32890.9785 298.6845 PRESSURE: 406200 0 0 0 0 0 0 0 0 0 GPRESSURE: 406200 0 0 0 0 0 0 0 0 0 PRESSAVG: 406200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406200 0 0 0 0 0 0 0 0 0 ENERGY: 406200 3739.6350 5991.6375 5126.4738 1238.8486 -44.0699 -1760.3150 0.0000 11352.8078 7151.9419 32796.9597 297.3906 25645.0178 32857.2721 297.1729 PRESSURE: 406300 0 0 0 0 0 0 0 0 0 GPRESSURE: 406300 0 0 0 0 0 0 0 0 0 PRESSAVG: 406300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406300 0 0 0 0 0 0 0 0 0 ENERGY: 406300 3714.6471 5988.4672 5201.1519 1186.1903 -44.3909 -1819.2265 0.0000 11362.9910 7204.7431 32794.5734 299.5862 25589.8302 32856.6487 297.3511 PRESSURE: 406400 0 0 0 0 0 0 0 0 0 GPRESSURE: 406400 0 0 0 0 0 0 0 0 0 PRESSAVG: 406400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406400 0 0 0 0 0 0 0 0 0 ENERGY: 406400 3679.0260 6067.8273 5213.2698 1206.9303 -43.0005 -1726.8448 0.0000 11374.0647 7075.6138 32846.8867 294.2167 25771.2728 32907.4200 297.5092 PRESSURE: 406500 0 0 0 0 0 0 0 0 0 GPRESSURE: 406500 0 0 0 0 0 0 0 0 0 PRESSAVG: 406500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406500 0 0 0 0 0 0 0 0 0 ENERGY: 406500 3750.8433 6056.1436 5209.7180 1232.8184 -44.9467 -1835.3515 0.0000 11371.1471 7112.7404 32853.1125 295.7605 25740.3722 32915.6814 297.8773 PRESSURE: 406600 0 0 0 0 0 0 0 0 0 GPRESSURE: 406600 0 0 0 0 0 0 0 0 0 PRESSAVG: 406600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406600 0 0 0 0 0 0 0 0 0 ENERGY: 406600 3786.2892 6059.5121 5153.1152 1235.6324 -45.4188 -1859.2869 0.0000 11372.8325 7153.8804 32856.5562 297.4712 25702.6757 32920.5275 296.8513 PRESSURE: 406700 0 0 0 0 0 0 0 0 0 GPRESSURE: 406700 0 0 0 0 0 0 0 0 0 PRESSAVG: 406700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406700 0 0 0 0 0 0 0 0 0 ENERGY: 406700 3823.7107 5989.6306 5180.5833 1250.2485 -44.0771 -1824.8065 0.0000 11370.0878 7088.9998 32834.3770 294.7733 25745.3772 32895.6940 297.5005 PRESSURE: 406800 0 0 0 0 0 0 0 0 0 GPRESSURE: 406800 0 0 0 0 0 0 0 0 0 PRESSAVG: 406800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406800 0 0 0 0 0 0 0 0 0 ENERGY: 406800 3758.9385 6060.7698 5191.3031 1169.2142 -44.8990 -1812.9523 0.0000 11367.7472 7172.9619 32863.0835 298.2646 25690.1216 32921.6096 297.7660 PRESSURE: 406900 0 0 0 0 0 0 0 0 0 GPRESSURE: 406900 0 0 0 0 0 0 0 0 0 PRESSAVG: 406900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406900 0 0 0 0 0 0 0 0 0 ENERGY: 406900 3771.8723 5983.8148 5202.3261 1241.0751 -46.8587 -1845.7982 0.0000 11368.4367 7162.3577 32837.2258 297.8237 25674.8681 32900.8887 297.9377 PRESSURE: 407000 0 0 0 0 0 0 0 0 0 GPRESSURE: 407000 0 0 0 0 0 0 0 0 0 PRESSAVG: 407000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407000 0 0 0 0 0 0 0 0 0 TIMING: 407000 CPU: 7787.6, 0.0191335/step Wall: 7823.7, 0.0191974/step, 0.506597 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 407000 3742.8880 6034.0100 5147.4320 1239.0743 -46.1922 -1776.8526 0.0000 11365.7175 7115.4516 32821.5287 295.8733 25706.0770 32886.4607 297.7040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 407000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 407000 WRITING COORDINATES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 407100 0 0 0 0 0 0 0 0 0 GPRESSURE: 407100 0 0 0 0 0 0 0 0 0 PRESSAVG: 407100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407100 0 0 0 0 0 0 0 0 0 ENERGY: 407100 3666.7257 6102.3092 5154.7199 1233.2113 -44.9938 -1784.9558 0.0000 11373.9890 7191.3580 32892.3635 299.0296 25701.0056 32952.2974 298.0526 PRESSURE: 407200 0 0 0 0 0 0 0 0 0 GPRESSURE: 407200 0 0 0 0 0 0 0 0 0 PRESSAVG: 407200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407200 0 0 0 0 0 0 0 0 0 ENERGY: 407200 3743.7785 6117.1194 5096.7652 1224.8228 -46.6283 -1816.4141 0.0000 11377.6259 7149.1464 32846.2159 297.2743 25697.0695 32909.3339 299.1709 PRESSURE: 407300 0 0 0 0 0 0 0 0 0 GPRESSURE: 407300 0 0 0 0 0 0 0 0 0 PRESSAVG: 407300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407300 0 0 0 0 0 0 0 0 0 ENERGY: 407300 3660.6065 6097.2545 5152.9867 1212.3465 -47.5991 -1812.7349 0.0000 11376.8584 7202.8749 32842.5936 299.5085 25639.7187 32908.3585 297.8526 PRESSURE: 407400 0 0 0 0 0 0 0 0 0 GPRESSURE: 407400 0 0 0 0 0 0 0 0 0 PRESSAVG: 407400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407400 0 0 0 0 0 0 0 0 0 ENERGY: 407400 3653.1032 5958.6008 5124.7651 1234.7832 -44.9377 -1792.4755 0.0000 11371.7533 7203.5584 32709.1508 299.5369 25505.5924 32777.7322 296.2147 PRESSURE: 407500 0 0 0 0 0 0 0 0 0 GPRESSURE: 407500 0 0 0 0 0 0 0 0 0 PRESSAVG: 407500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407500 0 0 0 0 0 0 0 0 0 ENERGY: 407500 3654.5745 6092.3966 5134.0162 1210.9857 -46.3328 -1784.4330 0.0000 11368.2435 7078.2013 32707.6520 294.3243 25629.4507 32773.7887 295.7002 PRESSURE: 407600 0 0 0 0 0 0 0 0 0 GPRESSURE: 407600 0 0 0 0 0 0 0 0 0 PRESSAVG: 407600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407600 0 0 0 0 0 0 0 0 0 ENERGY: 407600 3580.4856 6174.5363 5139.0526 1198.3386 -46.6890 -1804.6634 0.0000 11364.4553 7159.3778 32764.8937 297.6998 25605.5159 32825.0621 295.6018 PRESSURE: 407700 0 0 0 0 0 0 0 0 0 GPRESSURE: 407700 0 0 0 0 0 0 0 0 0 PRESSAVG: 407700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407700 0 0 0 0 0 0 0 0 0 ENERGY: 407700 3638.8243 6059.1371 5164.2114 1222.9066 -47.0387 -1803.5014 0.0000 11379.2755 7201.4259 32815.2406 299.4482 25613.8147 32880.5530 297.7085 PRESSURE: 407800 0 0 0 0 0 0 0 0 0 GPRESSURE: 407800 0 0 0 0 0 0 0 0 0 PRESSAVG: 407800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407800 0 0 0 0 0 0 0 0 0 ENERGY: 407800 3666.1299 6108.9907 5155.1111 1216.3455 -46.6578 -1813.3763 0.0000 11388.1165 7114.3582 32789.0179 295.8278 25674.6597 32850.3695 297.6276 PRESSURE: 407900 0 0 0 0 0 0 0 0 0 GPRESSURE: 407900 0 0 0 0 0 0 0 0 0 PRESSAVG: 407900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407900 0 0 0 0 0 0 0 0 0 ENERGY: 407900 3728.4002 6124.0615 5174.7128 1191.1028 -45.0615 -1866.1937 0.0000 11388.1362 7142.1238 32837.2821 296.9823 25695.1583 32900.8348 297.1093 PRESSURE: 408000 0 0 0 0 0 0 0 0 0 GPRESSURE: 408000 0 0 0 0 0 0 0 0 0 PRESSAVG: 408000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408000 0 0 0 0 0 0 0 0 0 TIMING: 408000 CPU: 7806.69, 0.0190914/step Wall: 7842.87, 0.0191733/step, 0.500636 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 408000 3735.4363 6051.8077 5164.9779 1224.3694 -45.2147 -1800.5521 0.0000 11386.9269 7166.9241 32884.6755 298.0136 25717.7514 32945.3619 298.4215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 408000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 408000 WRITING COORDINATES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 408100 0 0 0 0 0 0 0 0 0 GPRESSURE: 408100 0 0 0 0 0 0 0 0 0 PRESSAVG: 408100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408100 0 0 0 0 0 0 0 0 0 ENERGY: 408100 3720.1349 6016.9514 5109.8801 1224.3761 -44.8538 -1788.4606 0.0000 11390.0549 7214.0449 32842.1278 299.9729 25628.0829 32899.3581 297.5955 PRESSURE: 408200 0 0 0 0 0 0 0 0 0 GPRESSURE: 408200 0 0 0 0 0 0 0 0 0 PRESSAVG: 408200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408200 0 0 0 0 0 0 0 0 0 ENERGY: 408200 3624.3802 6119.5312 5161.7639 1237.5979 -44.4112 -1741.8072 0.0000 11398.6065 7116.9682 32872.6293 295.9363 25755.6612 32935.9566 297.6692 LDB: ============= START OF LOAD BALANCING ============== 7848.74 LDB: ============== END OF LOAD BALANCING =============== 7848.74 LDB: =============== DONE WITH MIGRATION ================ 7848.74 PRESSURE: 408300 0 0 0 0 0 0 0 0 0 GPRESSURE: 408300 0 0 0 0 0 0 0 0 0 PRESSAVG: 408300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408300 0 0 0 0 0 0 0 0 0 ENERGY: 408300 3735.4819 6046.0798 5146.1817 1218.7648 -45.1637 -1832.3918 0.0000 11405.6719 7119.0366 32793.6611 296.0223 25674.6245 32855.0392 297.2833 LDB: ============= START OF LOAD BALANCING ============== 7850.66 LDB: ============== END OF LOAD BALANCING =============== 7850.66 LDB: =============== DONE WITH MIGRATION ================ 7850.66 PRESSURE: 408400 0 0 0 0 0 0 0 0 0 GPRESSURE: 408400 0 0 0 0 0 0 0 0 0 PRESSAVG: 408400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408400 0 0 0 0 0 0 0 0 0 ENERGY: 408400 3665.6607 6048.9623 5170.9976 1219.5835 -44.8495 -1826.2769 0.0000 11391.0675 7148.0554 32773.2005 297.2290 25625.1451 32831.2229 296.1914 PRESSURE: 408500 0 0 0 0 0 0 0 0 0 GPRESSURE: 408500 0 0 0 0 0 0 0 0 0 PRESSAVG: 408500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408500 0 0 0 0 0 0 0 0 0 ENERGY: 408500 3702.2333 6071.2672 5215.1948 1228.8617 -46.6486 -1836.8791 0.0000 11392.6494 7211.3219 32938.0005 299.8597 25726.6786 32993.3018 298.6485 PRESSURE: 408600 0 0 0 0 0 0 0 0 0 GPRESSURE: 408600 0 0 0 0 0 0 0 0 0 PRESSAVG: 408600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408600 0 0 0 0 0 0 0 0 0 ENERGY: 408600 3684.8250 6059.4207 5199.7137 1270.0666 -45.7120 -1806.3675 0.0000 11383.4788 7208.8989 32954.3243 299.7590 25745.4253 33011.6334 298.9693 PRESSURE: 408700 0 0 0 0 0 0 0 0 0 GPRESSURE: 408700 0 0 0 0 0 0 0 0 0 PRESSAVG: 408700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408700 0 0 0 0 0 0 0 0 0 ENERGY: 408700 3683.2355 6054.1484 5175.6048 1194.3674 -45.5105 -1799.1407 0.0000 11373.0471 7220.1858 32855.9378 300.2283 25635.7520 32918.8112 298.8510 PRESSURE: 408800 0 0 0 0 0 0 0 0 0 GPRESSURE: 408800 0 0 0 0 0 0 0 0 0 PRESSAVG: 408800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408800 0 0 0 0 0 0 0 0 0 ENERGY: 408800 3678.2454 6200.8556 5173.8387 1206.8859 -46.0012 -1834.9422 0.0000 11384.2910 7166.8192 32929.9924 298.0092 25763.1732 32984.6031 299.0469 PRESSURE: 408900 0 0 0 0 0 0 0 0 0 GPRESSURE: 408900 0 0 0 0 0 0 0 0 0 PRESSAVG: 408900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408900 0 0 0 0 0 0 0 0 0 ENERGY: 408900 3686.2785 6060.5977 5167.5234 1218.7281 -47.6430 -1759.2762 0.0000 11384.9629 7159.0720 32870.2433 297.6871 25711.1713 32931.3591 298.9187 PRESSURE: 409000 0 0 0 0 0 0 0 0 0 GPRESSURE: 409000 0 0 0 0 0 0 0 0 0 PRESSAVG: 409000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409000 0 0 0 0 0 0 0 0 0 TIMING: 409000 CPU: 7825.76, 0.0190719/step Wall: 7862.05, 0.0191793/step, 0.495466 hours remaining, 98.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 409000 3658.7863 5994.0214 5223.0877 1260.0553 -46.3091 -1752.9583 0.0000 11387.8508 7179.2902 32903.8242 298.5278 25724.5340 32962.8411 298.4174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 409000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 409000 WRITING COORDINATES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 409100 0 0 0 0 0 0 0 0 0 GPRESSURE: 409100 0 0 0 0 0 0 0 0 0 PRESSAVG: 409100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409100 0 0 0 0 0 0 0 0 0 ENERGY: 409100 3674.9282 6007.8481 5190.7828 1252.8381 -44.7926 -1771.2520 0.0000 11380.4922 7184.8428 32875.6877 298.7587 25690.8448 32934.5209 299.2379 PRESSURE: 409200 0 0 0 0 0 0 0 0 0 GPRESSURE: 409200 0 0 0 0 0 0 0 0 0 PRESSAVG: 409200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409200 0 0 0 0 0 0 0 0 0 ENERGY: 409200 3619.1262 6074.4462 5126.3874 1207.5724 -46.5832 -1820.4162 0.0000 11376.7585 7366.4435 32903.7347 306.3099 25537.2912 32968.0030 299.5313 PRESSURE: 409300 0 0 0 0 0 0 0 0 0 GPRESSURE: 409300 0 0 0 0 0 0 0 0 0 PRESSAVG: 409300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409300 0 0 0 0 0 0 0 0 0 ENERGY: 409300 3686.7161 6078.7089 5150.8972 1193.7786 -47.5763 -1753.0029 0.0000 11383.3239 7155.9480 32848.7935 297.5572 25692.8455 32912.0693 298.9844 PRESSURE: 409400 0 0 0 0 0 0 0 0 0 GPRESSURE: 409400 0 0 0 0 0 0 0 0 0 PRESSAVG: 409400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409400 0 0 0 0 0 0 0 0 0 ENERGY: 409400 3696.5732 6094.3464 5200.2630 1212.2489 -47.8476 -1805.4252 0.0000 11384.4210 7233.3601 32967.9398 300.7761 25734.5798 33030.1807 298.3800 PRESSURE: 409500 0 0 0 0 0 0 0 0 0 GPRESSURE: 409500 0 0 0 0 0 0 0 0 0 PRESSAVG: 409500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409500 0 0 0 0 0 0 0 0 0 ENERGY: 409500 3632.5825 6129.2017 5131.4520 1184.0709 -45.7081 -1736.7247 0.0000 11385.0177 7200.1277 32880.0197 299.3942 25679.8920 32941.2157 298.2288 PRESSURE: 409600 0 0 0 0 0 0 0 0 0 GPRESSURE: 409600 0 0 0 0 0 0 0 0 0 PRESSAVG: 409600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409600 0 0 0 0 0 0 0 0 0 ENERGY: 409600 3704.5990 6136.6028 5176.1757 1223.8888 -45.5558 -1813.4203 0.0000 11383.1634 7089.3787 32854.8322 294.7891 25765.4535 32914.9718 298.4043 PRESSURE: 409700 0 0 0 0 0 0 0 0 0 GPRESSURE: 409700 0 0 0 0 0 0 0 0 0 PRESSAVG: 409700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409700 0 0 0 0 0 0 0 0 0 ENERGY: 409700 3633.4008 6147.8613 5188.7631 1198.1342 -42.5769 -1762.1753 0.0000 11374.1937 7156.6929 32894.2938 297.5881 25737.6009 32956.8175 297.6311 PRESSURE: 409800 0 0 0 0 0 0 0 0 0 GPRESSURE: 409800 0 0 0 0 0 0 0 0 0 PRESSAVG: 409800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409800 0 0 0 0 0 0 0 0 0 ENERGY: 409800 3711.3990 6104.0217 5212.2640 1208.3448 -45.0911 -1797.5327 0.0000 11374.2159 7213.6823 32981.3038 299.9579 25767.6215 33035.8635 298.9015 PRESSURE: 409900 0 0 0 0 0 0 0 0 0 GPRESSURE: 409900 0 0 0 0 0 0 0 0 0 PRESSAVG: 409900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409900 0 0 0 0 0 0 0 0 0 ENERGY: 409900 3718.6507 6112.5339 5183.1917 1178.7166 -47.6321 -1728.7361 0.0000 11377.8379 7208.7333 33003.2959 299.7521 25794.5626 33065.9300 301.2538 PRESSURE: 410000 0 0 0 0 0 0 0 0 0 GPRESSURE: 410000 0 0 0 0 0 0 0 0 0 PRESSAVG: 410000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410000 0 0 0 0 0 0 0 0 0 TIMING: 410000 CPU: 7844.87, 0.0191073/step Wall: 7881.22, 0.0191712/step, 0.48993 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410000 3684.3001 6061.6790 5186.2411 1255.1453 -48.8083 -1731.6037 0.0000 11386.2354 7175.9668 32969.1556 298.3896 25793.1888 33026.1678 300.4012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 410100 0 0 0 0 0 0 0 0 0 GPRESSURE: 410100 0 0 0 0 0 0 0 0 0 PRESSAVG: 410100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410100 0 0 0 0 0 0 0 0 0 ENERGY: 410100 3709.0302 6141.7302 5136.6010 1212.9582 -47.8198 -1791.7103 0.0000 11386.0437 7196.1657 32942.9988 299.2295 25746.8331 33003.4642 299.8612 PRESSURE: 410200 0 0 0 0 0 0 0 0 0 GPRESSURE: 410200 0 0 0 0 0 0 0 0 0 PRESSAVG: 410200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410200 0 0 0 0 0 0 0 0 0 ENERGY: 410200 3639.3295 6182.0604 5167.8228 1245.6905 -47.2311 -1787.9496 0.0000 11389.0446 7143.3629 32932.1299 297.0339 25788.7670 32997.5571 298.8457 PRESSURE: 410300 0 0 0 0 0 0 0 0 0 GPRESSURE: 410300 0 0 0 0 0 0 0 0 0 PRESSAVG: 410300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410300 0 0 0 0 0 0 0 0 0 ENERGY: 410300 3747.0955 6074.9504 5181.9682 1208.4458 -46.0151 -1834.3466 0.0000 11383.6339 7094.9844 32810.7164 295.0222 25715.7320 32869.1592 296.8651 PRESSURE: 410400 0 0 0 0 0 0 0 0 0 GPRESSURE: 410400 0 0 0 0 0 0 0 0 0 PRESSAVG: 410400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410400 0 0 0 0 0 0 0 0 0 ENERGY: 410400 3763.6047 6077.2502 5140.3195 1296.6589 -44.1989 -1829.5661 0.0000 11380.0777 7059.2093 32843.3554 293.5346 25784.1461 32901.6762 296.6034 PRESSURE: 410500 0 0 0 0 0 0 0 0 0 GPRESSURE: 410500 0 0 0 0 0 0 0 0 0 PRESSAVG: 410500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410500 0 0 0 0 0 0 0 0 0 ENERGY: 410500 3724.7973 6133.2844 5194.4216 1216.3025 -46.0152 -1858.4673 0.0000 11369.9400 7175.0392 32909.3026 298.3510 25734.2633 32970.0018 298.0002 PRESSURE: 410600 0 0 0 0 0 0 0 0 0 GPRESSURE: 410600 0 0 0 0 0 0 0 0 0 PRESSAVG: 410600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410600 0 0 0 0 0 0 0 0 0 ENERGY: 410600 3743.9506 6059.0182 5174.9548 1209.3499 -44.4573 -1810.9902 0.0000 11378.8532 7176.9366 32887.6158 298.4299 25710.6792 32951.4682 299.4628 PRESSURE: 410700 0 0 0 0 0 0 0 0 0 GPRESSURE: 410700 0 0 0 0 0 0 0 0 0 PRESSAVG: 410700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410700 0 0 0 0 0 0 0 0 0 ENERGY: 410700 3644.0447 6068.9560 5180.0212 1209.9964 -45.9852 -1795.2790 0.0000 11370.5689 7252.5727 32884.8957 301.5750 25632.3230 32951.9151 298.6704 PRESSURE: 410800 0 0 0 0 0 0 0 0 0 GPRESSURE: 410800 0 0 0 0 0 0 0 0 0 PRESSAVG: 410800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410800 0 0 0 0 0 0 0 0 0 ENERGY: 410800 3683.7410 6096.9265 5214.9636 1216.4980 -44.3434 -1821.6711 0.0000 11369.7494 7117.7919 32833.6558 295.9706 25715.8640 32903.8127 297.6040 PRESSURE: 410900 0 0 0 0 0 0 0 0 0 GPRESSURE: 410900 0 0 0 0 0 0 0 0 0 PRESSAVG: 410900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410900 0 0 0 0 0 0 0 0 0 ENERGY: 410900 3697.1885 5977.6865 5201.3625 1207.4735 -46.0754 -1779.4350 0.0000 11368.7006 7282.3483 32909.2497 302.8131 25626.9013 32974.5323 297.6862 PRESSURE: 411000 0 0 0 0 0 0 0 0 0 GPRESSURE: 411000 0 0 0 0 0 0 0 0 0 PRESSAVG: 411000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411000 0 0 0 0 0 0 0 0 0 TIMING: 411000 CPU: 7863.95, 0.0190823/step Wall: 7900.37, 0.0191499/step, 0.484068 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 411000 3729.2548 6102.8570 5156.8206 1230.1611 -45.9976 -1808.0175 0.0000 11371.8921 7180.4720 32917.4426 298.5769 25736.9706 32980.4779 299.5224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 411000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 411000 WRITING COORDINATES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411100 0 0 0 0 0 0 0 0 0 GPRESSURE: 411100 0 0 0 0 0 0 0 0 0 PRESSAVG: 411100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411100 0 0 0 0 0 0 0 0 0 ENERGY: 411100 3705.2705 6092.8855 5217.7534 1230.4672 -45.6616 -1836.7966 0.0000 11379.6459 7187.5714 32931.1357 298.8721 25743.5643 32988.8020 299.1395 PRESSURE: 411200 0 0 0 0 0 0 0 0 0 GPRESSURE: 411200 0 0 0 0 0 0 0 0 0 PRESSAVG: 411200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411200 0 0 0 0 0 0 0 0 0 ENERGY: 411200 3668.8695 6061.0107 5190.2773 1240.2895 -43.7727 -1829.1246 0.0000 11372.3923 7254.1848 32914.1269 301.6420 25659.9421 32982.9944 299.0130 PRESSURE: 411300 0 0 0 0 0 0 0 0 0 GPRESSURE: 411300 0 0 0 0 0 0 0 0 0 PRESSAVG: 411300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411300 0 0 0 0 0 0 0 0 0 ENERGY: 411300 3764.2419 6085.2984 5203.5806 1192.3804 -45.2487 -1807.8894 0.0000 11372.4151 7137.5654 32902.3437 296.7928 25764.7784 32966.4670 300.0697 PRESSURE: 411400 0 0 0 0 0 0 0 0 0 GPRESSURE: 411400 0 0 0 0 0 0 0 0 0 PRESSAVG: 411400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411400 0 0 0 0 0 0 0 0 0 ENERGY: 411400 3752.3685 6189.5756 5180.9803 1187.6033 -45.4518 -1851.5138 0.0000 11366.7477 7210.0604 32990.3703 299.8073 25780.3099 33053.8004 299.4789 PRESSURE: 411500 0 0 0 0 0 0 0 0 0 GPRESSURE: 411500 0 0 0 0 0 0 0 0 0 PRESSAVG: 411500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411500 0 0 0 0 0 0 0 0 0 ENERGY: 411500 3719.2670 6155.4964 5202.8683 1230.4272 -45.3732 -1776.6487 0.0000 11356.3653 7146.2454 32988.6478 297.1537 25842.4024 33052.9172 301.7279 PRESSURE: 411600 0 0 0 0 0 0 0 0 0 GPRESSURE: 411600 0 0 0 0 0 0 0 0 0 PRESSAVG: 411600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411600 0 0 0 0 0 0 0 0 0 ENERGY: 411600 3731.2080 6138.3583 5136.5086 1259.6086 -48.2061 -1857.4299 0.0000 11361.2359 7217.7865 32939.0699 300.1285 25721.2834 33002.5377 301.3747 PRESSURE: 411700 0 0 0 0 0 0 0 0 0 GPRESSURE: 411700 0 0 0 0 0 0 0 0 0 PRESSAVG: 411700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411700 0 0 0 0 0 0 0 0 0 ENERGY: 411700 3731.2313 6015.9759 5182.8135 1229.0922 -47.0320 -1830.1124 0.0000 11369.2119 7254.6671 32905.8474 301.6621 25651.1803 32970.4046 300.4900 PRESSURE: 411800 0 0 0 0 0 0 0 0 0 GPRESSURE: 411800 0 0 0 0 0 0 0 0 0 PRESSAVG: 411800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411800 0 0 0 0 0 0 0 0 0 ENERGY: 411800 3680.6388 6112.7005 5222.0831 1234.4832 -45.9632 -1797.1508 0.0000 11373.4520 7172.7476 32952.9912 298.2557 25780.2436 33009.4369 300.4327 PRESSURE: 411900 0 0 0 0 0 0 0 0 0 GPRESSURE: 411900 0 0 0 0 0 0 0 0 0 PRESSAVG: 411900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411900 0 0 0 0 0 0 0 0 0 ENERGY: 411900 3744.7319 6014.0750 5219.6420 1225.2552 -47.2523 -1826.4328 0.0000 11367.1744 7214.2411 32911.4345 299.9811 25697.1934 32974.0918 300.0918 PRESSURE: 412000 0 0 0 0 0 0 0 0 0 GPRESSURE: 412000 0 0 0 0 0 0 0 0 0 PRESSAVG: 412000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412000 0 0 0 0 0 0 0 0 0 TIMING: 412000 CPU: 7883.07, 0.0191168/step Wall: 7919.65, 0.0192769/step, 0.481923 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 412000 3749.2287 6007.5230 5265.1588 1228.8023 -46.8892 -1812.2563 0.0000 11372.4030 7216.9429 32980.9131 300.0934 25763.9702 33042.6039 299.6933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 412000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 412000 WRITING COORDINATES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 412100 0 0 0 0 0 0 0 0 0 GPRESSURE: 412100 0 0 0 0 0 0 0 0 0 PRESSAVG: 412100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412100 0 0 0 0 0 0 0 0 0 ENERGY: 412100 3745.3341 6149.7736 5150.5001 1233.1726 -46.5439 -1761.0166 0.0000 11383.0978 7224.3027 33078.6205 300.3995 25854.3179 33136.9458 300.7197 PRESSURE: 412200 0 0 0 0 0 0 0 0 0 GPRESSURE: 412200 0 0 0 0 0 0 0 0 0 PRESSAVG: 412200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412200 0 0 0 0 0 0 0 0 0 ENERGY: 412200 3740.5731 6208.0873 5167.1600 1169.3052 -45.5815 -1808.3308 0.0000 11380.0030 7243.2551 33054.4713 301.1876 25811.2162 33115.8917 302.6315 LDB: ============= START OF LOAD BALANCING ============== 7925.55 LDB: ============== END OF LOAD BALANCING =============== 7925.55 LDB: =============== DONE WITH MIGRATION ================ 7925.55 PRESSURE: 412300 0 0 0 0 0 0 0 0 0 GPRESSURE: 412300 0 0 0 0 0 0 0 0 0 PRESSAVG: 412300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412300 0 0 0 0 0 0 0 0 0 ENERGY: 412300 3710.7783 6120.9525 5166.0102 1205.5965 -44.3353 -1808.1628 0.0000 11376.4142 7317.6408 33044.8945 304.2806 25727.2537 33107.1089 302.8402 LDB: ============= START OF LOAD BALANCING ============== 7927.48 LDB: ============== END OF LOAD BALANCING =============== 7927.48 LDB: =============== DONE WITH MIGRATION ================ 7927.48 PRESSURE: 412400 0 0 0 0 0 0 0 0 0 GPRESSURE: 412400 0 0 0 0 0 0 0 0 0 PRESSAVG: 412400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412400 0 0 0 0 0 0 0 0 0 ENERGY: 412400 3755.4680 6038.4548 5180.2333 1232.2065 -45.2766 -1813.9978 0.0000 11369.1355 7200.9549 32917.1787 299.4286 25716.2238 32978.8993 301.1508 PRESSURE: 412500 0 0 0 0 0 0 0 0 0 GPRESSURE: 412500 0 0 0 0 0 0 0 0 0 PRESSAVG: 412500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412500 0 0 0 0 0 0 0 0 0 ENERGY: 412500 3708.8906 6057.0623 5197.1543 1205.7468 -45.1857 -1764.5096 0.0000 11380.9150 7216.5507 32956.6244 300.0771 25740.0737 33017.1995 299.7626 PRESSURE: 412600 0 0 0 0 0 0 0 0 0 GPRESSURE: 412600 0 0 0 0 0 0 0 0 0 PRESSAVG: 412600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412600 0 0 0 0 0 0 0 0 0 ENERGY: 412600 3691.4921 6051.1301 5192.7655 1245.1755 -45.7234 -1755.6581 0.0000 11383.9217 7263.0127 33026.1160 302.0091 25763.1033 33095.5674 299.8181 PRESSURE: 412700 0 0 0 0 0 0 0 0 0 GPRESSURE: 412700 0 0 0 0 0 0 0 0 0 PRESSAVG: 412700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412700 0 0 0 0 0 0 0 0 0 ENERGY: 412700 3674.4905 6159.6638 5147.8639 1234.8579 -46.1795 -1758.0107 0.0000 11379.3795 7245.4654 33037.5308 301.2795 25792.0655 33100.6463 301.7721 PRESSURE: 412800 0 0 0 0 0 0 0 0 0 GPRESSURE: 412800 0 0 0 0 0 0 0 0 0 PRESSAVG: 412800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412800 0 0 0 0 0 0 0 0 0 ENERGY: 412800 3730.4178 6084.3376 5200.2391 1176.2467 -44.3543 -1779.6916 0.0000 11381.6524 7239.0283 32987.8760 301.0118 25748.8476 33048.5726 301.4969 PRESSURE: 412900 0 0 0 0 0 0 0 0 0 GPRESSURE: 412900 0 0 0 0 0 0 0 0 0 PRESSAVG: 412900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412900 0 0 0 0 0 0 0 0 0 ENERGY: 412900 3777.0621 6029.7202 5151.6550 1239.9970 -44.8277 -1808.7448 0.0000 11383.2125 7187.0310 32915.1053 298.8497 25728.0743 32973.7150 298.6937 PRESSURE: 413000 0 0 0 0 0 0 0 0 0 GPRESSURE: 413000 0 0 0 0 0 0 0 0 0 PRESSAVG: 413000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413000 0 0 0 0 0 0 0 0 0 TIMING: 413000 CPU: 7902.19, 0.0191203/step Wall: 7938.88, 0.0192323/step, 0.475464 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 413000 3770.3922 6076.8096 5148.3144 1265.2113 -45.5768 -1802.2102 0.0000 11386.7099 7172.1069 32971.7575 298.2291 25799.6505 33036.6184 300.1569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 413000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 413000 WRITING COORDINATES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 413100 0 0 0 0 0 0 0 0 0 GPRESSURE: 413100 0 0 0 0 0 0 0 0 0 PRESSAVG: 413100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413100 0 0 0 0 0 0 0 0 0 ENERGY: 413100 3708.1411 6070.7271 5145.6505 1219.2311 -47.3675 -1780.9360 0.0000 11381.0306 7258.1950 32954.6719 301.8088 25696.4769 33024.2501 299.8821 PRESSURE: 413200 0 0 0 0 0 0 0 0 0 GPRESSURE: 413200 0 0 0 0 0 0 0 0 0 PRESSAVG: 413200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413200 0 0 0 0 0 0 0 0 0 ENERGY: 413200 3644.1267 5968.0631 5118.4457 1254.5539 -47.5682 -1748.4176 0.0000 11383.6543 7198.7050 32771.5629 299.3351 25572.8579 32831.4169 298.6832 PRESSURE: 413300 0 0 0 0 0 0 0 0 0 GPRESSURE: 413300 0 0 0 0 0 0 0 0 0 PRESSAVG: 413300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413300 0 0 0 0 0 0 0 0 0 ENERGY: 413300 3676.7146 6029.8429 5167.6985 1246.3465 -46.8431 -1728.8701 0.0000 11378.3022 7127.5710 32850.7626 296.3772 25723.1916 32918.8843 297.1907 PRESSURE: 413400 0 0 0 0 0 0 0 0 0 GPRESSURE: 413400 0 0 0 0 0 0 0 0 0 PRESSAVG: 413400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413400 0 0 0 0 0 0 0 0 0 ENERGY: 413400 3766.9945 6100.0557 5133.4976 1206.6418 -46.7662 -1751.0474 0.0000 11376.5682 7043.1136 32829.0579 292.8653 25785.9443 32886.5433 297.0769 PRESSURE: 413500 0 0 0 0 0 0 0 0 0 GPRESSURE: 413500 0 0 0 0 0 0 0 0 0 PRESSAVG: 413500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413500 0 0 0 0 0 0 0 0 0 ENERGY: 413500 3771.8929 5994.1158 5201.1945 1191.5265 -48.5853 -1811.7127 0.0000 11385.2155 7086.5746 32770.2220 294.6725 25683.6473 32833.4905 297.4157 PRESSURE: 413600 0 0 0 0 0 0 0 0 0 GPRESSURE: 413600 0 0 0 0 0 0 0 0 0 PRESSAVG: 413600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413600 0 0 0 0 0 0 0 0 0 ENERGY: 413600 3753.0775 5984.9542 5163.9583 1218.7978 -48.4414 -1792.6684 0.0000 11386.5820 7084.4408 32750.7008 294.5838 25666.2600 32816.1472 296.7919 PRESSURE: 413700 0 0 0 0 0 0 0 0 0 GPRESSURE: 413700 0 0 0 0 0 0 0 0 0 PRESSAVG: 413700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413700 0 0 0 0 0 0 0 0 0 ENERGY: 413700 3726.9792 6013.5927 5179.3676 1182.8461 -47.5104 -1769.5380 0.0000 11403.3136 7180.2208 32869.2716 298.5665 25689.0508 32931.0697 297.6223 PRESSURE: 413800 0 0 0 0 0 0 0 0 0 GPRESSURE: 413800 0 0 0 0 0 0 0 0 0 PRESSAVG: 413800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413800 0 0 0 0 0 0 0 0 0 ENERGY: 413800 3761.8756 6099.8995 5191.1950 1243.7805 -47.3125 -1822.0875 0.0000 11415.3194 7065.4194 32908.0894 293.7928 25842.6700 32964.7345 298.3726 PRESSURE: 413900 0 0 0 0 0 0 0 0 0 GPRESSURE: 413900 0 0 0 0 0 0 0 0 0 PRESSAVG: 413900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413900 0 0 0 0 0 0 0 0 0 ENERGY: 413900 3750.4289 6003.3967 5157.7682 1227.2856 -48.0497 -1817.4556 0.0000 11411.0869 7156.2898 32840.7507 297.5714 25684.4610 32906.4562 299.5108 PRESSURE: 414000 0 0 0 0 0 0 0 0 0 GPRESSURE: 414000 0 0 0 0 0 0 0 0 0 PRESSAVG: 414000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414000 0 0 0 0 0 0 0 0 0 TIMING: 414000 CPU: 7921.24, 0.0190543/step Wall: 7958, 0.0191256/step, 0.467515 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 414000 3647.9642 6159.0161 5143.8727 1231.6311 -48.7049 -1833.4677 0.0000 11399.4845 7180.4111 32880.2071 298.5744 25699.7961 32943.0111 298.5455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 414000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 414000 WRITING COORDINATES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 414100 0 0 0 0 0 0 0 0 0 GPRESSURE: 414100 0 0 0 0 0 0 0 0 0 PRESSAVG: 414100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414100 0 0 0 0 0 0 0 0 0 ENERGY: 414100 3753.8500 6024.3906 5139.1513 1238.1346 -49.1860 -1859.0395 0.0000 11402.7058 7217.9989 32868.0057 300.1374 25650.0068 32935.4325 299.2227 PRESSURE: 414200 0 0 0 0 0 0 0 0 0 GPRESSURE: 414200 0 0 0 0 0 0 0 0 0 PRESSAVG: 414200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414200 0 0 0 0 0 0 0 0 0 ENERGY: 414200 3781.5020 6062.4095 5165.4307 1243.4088 -48.2059 -1819.0877 0.0000 11396.4185 7129.9709 32911.8467 296.4770 25781.8758 32971.2642 299.3340 PRESSURE: 414300 0 0 0 0 0 0 0 0 0 GPRESSURE: 414300 0 0 0 0 0 0 0 0 0 PRESSAVG: 414300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414300 0 0 0 0 0 0 0 0 0 ENERGY: 414300 3729.1108 5927.9852 5134.3295 1281.2458 -48.5583 -1739.2910 0.0000 11383.2542 7274.5847 32942.6609 302.4903 25668.0762 33015.7043 299.9769 PRESSURE: 414400 0 0 0 0 0 0 0 0 0 GPRESSURE: 414400 0 0 0 0 0 0 0 0 0 PRESSAVG: 414400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414400 0 0 0 0 0 0 0 0 0 ENERGY: 414400 3752.7483 5990.8599 5140.5494 1256.7390 -47.6393 -1803.2747 0.0000 11379.1015 7248.4614 32917.5455 301.4040 25669.0841 32982.7126 300.6935 PRESSURE: 414500 0 0 0 0 0 0 0 0 0 GPRESSURE: 414500 0 0 0 0 0 0 0 0 0 PRESSAVG: 414500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414500 0 0 0 0 0 0 0 0 0 ENERGY: 414500 3708.3357 6159.3399 5131.5101 1203.3184 -47.4228 -1793.4289 0.0000 11370.7785 7125.7162 32858.1471 296.3001 25732.4309 32922.9975 299.2842 PRESSURE: 414600 0 0 0 0 0 0 0 0 0 GPRESSURE: 414600 0 0 0 0 0 0 0 0 0 PRESSAVG: 414600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414600 0 0 0 0 0 0 0 0 0 ENERGY: 414600 3738.5584 6041.7745 5102.3702 1233.2199 -47.0844 -1733.9564 0.0000 11365.9106 7195.6580 32896.4507 299.2084 25700.7927 32961.0151 299.1904 PRESSURE: 414700 0 0 0 0 0 0 0 0 0 GPRESSURE: 414700 0 0 0 0 0 0 0 0 0 PRESSAVG: 414700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414700 0 0 0 0 0 0 0 0 0 ENERGY: 414700 3840.8783 6095.3430 5142.8670 1252.9281 -48.1952 -1818.5755 0.0000 11370.9044 7168.6282 33004.7782 298.0844 25836.1500 33062.9629 299.8447 PRESSURE: 414800 0 0 0 0 0 0 0 0 0 GPRESSURE: 414800 0 0 0 0 0 0 0 0 0 PRESSAVG: 414800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414800 0 0 0 0 0 0 0 0 0 ENERGY: 414800 3795.9529 6066.5833 5148.1207 1200.4411 -48.3498 -1743.2234 0.0000 11364.9291 7147.5053 32931.9593 297.2061 25784.4540 32999.2104 300.7137 PRESSURE: 414900 0 0 0 0 0 0 0 0 0 GPRESSURE: 414900 0 0 0 0 0 0 0 0 0 PRESSAVG: 414900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414900 0 0 0 0 0 0 0 0 0 ENERGY: 414900 3799.0956 6015.0462 5142.9465 1207.0971 -49.6426 -1794.3396 0.0000 11364.0536 7222.0041 32906.2609 300.3039 25684.2568 32968.8695 298.7832 PRESSURE: 415000 0 0 0 0 0 0 0 0 0 GPRESSURE: 415000 0 0 0 0 0 0 0 0 0 PRESSAVG: 415000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415000 0 0 0 0 0 0 0 0 0 TIMING: 415000 CPU: 7940.32, 0.0190824/step Wall: 7977.15, 0.01915/step, 0.462792 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 415000 3717.5595 6126.4932 5177.2620 1224.8484 -48.0296 -1750.2460 0.0000 11366.0366 7221.9152 33035.8393 300.3002 25813.9241 33093.2570 299.8881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 415100 0 0 0 0 0 0 0 0 0 GPRESSURE: 415100 0 0 0 0 0 0 0 0 0 PRESSAVG: 415100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415100 0 0 0 0 0 0 0 0 0 ENERGY: 415100 3722.3025 6064.8113 5154.4665 1212.1594 -46.2722 -1756.3374 0.0000 11370.8619 7167.3278 32889.3197 298.0304 25721.9919 32949.6404 300.0624 PRESSURE: 415200 0 0 0 0 0 0 0 0 0 GPRESSURE: 415200 0 0 0 0 0 0 0 0 0 PRESSAVG: 415200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415200 0 0 0 0 0 0 0 0 0 ENERGY: 415200 3762.7328 6079.4876 5128.9455 1239.8920 -45.4568 -1772.4321 0.0000 11370.7615 7171.9225 32935.8530 298.2214 25763.9305 33000.9040 298.6809 PRESSURE: 415300 0 0 0 0 0 0 0 0 0 GPRESSURE: 415300 0 0 0 0 0 0 0 0 0 PRESSAVG: 415300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415300 0 0 0 0 0 0 0 0 0 ENERGY: 415300 3701.1718 6066.0511 5130.3089 1246.8014 -45.7901 -1727.1060 0.0000 11371.3510 7290.1294 33032.9173 303.1367 25742.7879 33095.7642 300.3455 PRESSURE: 415400 0 0 0 0 0 0 0 0 0 GPRESSURE: 415400 0 0 0 0 0 0 0 0 0 PRESSAVG: 415400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415400 0 0 0 0 0 0 0 0 0 ENERGY: 415400 3671.0107 6054.5446 5114.7521 1286.9190 -46.5084 -1785.1989 0.0000 11370.0349 7315.0135 32980.5676 304.1714 25665.5541 33045.2875 300.7955 PRESSURE: 415500 0 0 0 0 0 0 0 0 0 GPRESSURE: 415500 0 0 0 0 0 0 0 0 0 PRESSAVG: 415500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415500 0 0 0 0 0 0 0 0 0 ENERGY: 415500 3761.4178 6153.8278 5184.9977 1220.7232 -45.5458 -1838.7606 0.0000 11365.0010 7235.7586 33037.4198 300.8758 25801.6612 33096.4669 301.1539 PRESSURE: 415600 0 0 0 0 0 0 0 0 0 GPRESSURE: 415600 0 0 0 0 0 0 0 0 0 PRESSAVG: 415600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415600 0 0 0 0 0 0 0 0 0 ENERGY: 415600 3752.9921 6120.5751 5208.6690 1238.8559 -45.5292 -1797.8514 0.0000 11369.9677 7180.4464 33028.1256 298.5759 25847.6792 33090.2347 301.3478 PRESSURE: 415700 0 0 0 0 0 0 0 0 0 GPRESSURE: 415700 0 0 0 0 0 0 0 0 0 PRESSAVG: 415700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415700 0 0 0 0 0 0 0 0 0 ENERGY: 415700 3726.8023 6067.1178 5136.4400 1260.1495 -45.1208 -1794.6712 0.0000 11362.3476 7195.1248 32908.1901 299.1862 25713.0653 32965.6940 300.7252 PRESSURE: 415800 0 0 0 0 0 0 0 0 0 GPRESSURE: 415800 0 0 0 0 0 0 0 0 0 PRESSAVG: 415800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415800 0 0 0 0 0 0 0 0 0 ENERGY: 415800 3758.0520 6090.5083 5161.7446 1190.1908 -48.8993 -1837.8477 0.0000 11366.2306 7209.8169 32889.7961 299.7971 25679.9792 32946.9462 299.2829 PRESSURE: 415900 0 0 0 0 0 0 0 0 0 GPRESSURE: 415900 0 0 0 0 0 0 0 0 0 PRESSAVG: 415900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415900 0 0 0 0 0 0 0 0 0 ENERGY: 415900 3759.0565 6087.1682 5147.9316 1247.2110 -47.3685 -1793.7986 0.0000 11359.8377 7193.7905 32953.8283 299.1307 25760.0378 33013.6226 299.0301 PRESSURE: 416000 0 0 0 0 0 0 0 0 0 GPRESSURE: 416000 0 0 0 0 0 0 0 0 0 PRESSAVG: 416000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416000 0 0 0 0 0 0 0 0 0 TIMING: 416000 CPU: 7959.43, 0.0191057/step Wall: 7996.35, 0.0191921/step, 0.458479 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 416000 3681.6203 6075.7293 5200.6990 1211.7800 -47.8679 -1806.7247 0.0000 11362.0213 7192.9340 32870.1913 299.0951 25677.2573 32934.4272 300.3772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 416000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 416000 WRITING COORDINATES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416100 0 0 0 0 0 0 0 0 0 GPRESSURE: 416100 0 0 0 0 0 0 0 0 0 PRESSAVG: 416100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416100 0 0 0 0 0 0 0 0 0 ENERGY: 416100 3661.5927 6068.2024 5194.3657 1234.6752 -46.4081 -1728.1289 0.0000 11355.5581 7160.0249 32899.8820 297.7267 25739.8571 32961.7878 298.5224 PRESSURE: 416200 0 0 0 0 0 0 0 0 0 GPRESSURE: 416200 0 0 0 0 0 0 0 0 0 PRESSAVG: 416200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416200 0 0 0 0 0 0 0 0 0 ENERGY: 416200 3704.2646 6060.0743 5136.8739 1230.5930 -44.8193 -1769.7321 0.0000 11357.6306 7259.6357 32934.5207 301.8687 25674.8850 32993.6838 299.4703 LDB: ============= START OF LOAD BALANCING ============== 8002.25 LDB: ============== END OF LOAD BALANCING =============== 8002.25 LDB: =============== DONE WITH MIGRATION ================ 8002.25 PRESSURE: 416300 0 0 0 0 0 0 0 0 0 GPRESSURE: 416300 0 0 0 0 0 0 0 0 0 PRESSAVG: 416300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416300 0 0 0 0 0 0 0 0 0 ENERGY: 416300 3781.2079 5993.8130 5152.2556 1225.6681 -44.3589 -1803.8005 0.0000 11361.0956 7157.1408 32823.0217 297.6068 25665.8809 32884.9477 299.2350 LDB: ============= START OF LOAD BALANCING ============== 8004.19 LDB: ============== END OF LOAD BALANCING =============== 8004.19 LDB: =============== DONE WITH MIGRATION ================ 8004.19 PRESSURE: 416400 0 0 0 0 0 0 0 0 0 GPRESSURE: 416400 0 0 0 0 0 0 0 0 0 PRESSAVG: 416400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416400 0 0 0 0 0 0 0 0 0 ENERGY: 416400 3715.6423 6010.4749 5156.7920 1231.2868 -43.8635 -1779.5545 0.0000 11363.6430 7187.8118 32842.2327 298.8821 25654.4209 32904.8330 297.3652 PRESSURE: 416500 0 0 0 0 0 0 0 0 0 GPRESSURE: 416500 0 0 0 0 0 0 0 0 0 PRESSAVG: 416500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416500 0 0 0 0 0 0 0 0 0 ENERGY: 416500 3732.6332 6056.6351 5127.6630 1237.7993 -43.9625 -1860.7733 0.0000 11373.3033 7123.6685 32746.9665 296.2149 25623.2980 32810.8081 297.0931 PRESSURE: 416600 0 0 0 0 0 0 0 0 0 GPRESSURE: 416600 0 0 0 0 0 0 0 0 0 PRESSAVG: 416600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416600 0 0 0 0 0 0 0 0 0 ENERGY: 416600 3630.6596 6090.1906 5140.3879 1209.6755 -44.4241 -1771.0702 0.0000 11385.5166 7137.6077 32778.5436 296.7945 25640.9359 32838.9878 295.4891 PRESSURE: 416700 0 0 0 0 0 0 0 0 0 GPRESSURE: 416700 0 0 0 0 0 0 0 0 0 PRESSAVG: 416700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416700 0 0 0 0 0 0 0 0 0 ENERGY: 416700 3761.4675 5998.5593 5171.0735 1219.4633 -45.3774 -1854.3115 0.0000 11373.3165 7221.5167 32845.7080 300.2836 25624.1913 32908.4018 296.7004 PRESSURE: 416800 0 0 0 0 0 0 0 0 0 GPRESSURE: 416800 0 0 0 0 0 0 0 0 0 PRESSAVG: 416800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416800 0 0 0 0 0 0 0 0 0 ENERGY: 416800 3753.7960 6144.2365 5178.9838 1212.4380 -45.5550 -1784.3611 0.0000 11361.0882 7114.2556 32934.8820 295.8235 25820.6264 32992.6010 297.8619 PRESSURE: 416900 0 0 0 0 0 0 0 0 0 GPRESSURE: 416900 0 0 0 0 0 0 0 0 0 PRESSAVG: 416900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416900 0 0 0 0 0 0 0 0 0 ENERGY: 416900 3797.8162 6043.4577 5185.8434 1202.1790 -44.5241 -1795.0157 0.0000 11364.0925 7159.2289 32913.0778 297.6936 25753.8490 32969.9656 298.8272 PRESSURE: 417000 0 0 0 0 0 0 0 0 0 GPRESSURE: 417000 0 0 0 0 0 0 0 0 0 PRESSAVG: 417000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417000 0 0 0 0 0 0 0 0 0 TIMING: 417000 CPU: 7978.53, 0.0191026/step Wall: 8015.54, 0.0191966/step, 0.453253 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 417000 3664.1060 6034.9861 5171.8165 1257.6193 -45.5038 -1769.9878 0.0000 11357.1787 7247.2437 32917.4588 301.3534 25670.2151 32983.6391 299.5986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 417000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 417000 WRITING COORDINATES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 417100 0 0 0 0 0 0 0 0 0 GPRESSURE: 417100 0 0 0 0 0 0 0 0 0 PRESSAVG: 417100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417100 0 0 0 0 0 0 0 0 0 ENERGY: 417100 3688.7406 6089.6344 5167.4738 1249.0975 -47.0975 -1710.9158 0.0000 11361.0677 7137.8771 32935.8778 296.8057 25798.0007 32999.5870 299.3298 PRESSURE: 417200 0 0 0 0 0 0 0 0 0 GPRESSURE: 417200 0 0 0 0 0 0 0 0 0 PRESSAVG: 417200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417200 0 0 0 0 0 0 0 0 0 ENERGY: 417200 3735.0643 6038.2859 5181.6562 1222.5780 -47.6551 -1758.5384 0.0000 11359.8441 7275.1185 33006.3537 302.5125 25731.2352 33071.0386 300.4589 PRESSURE: 417300 0 0 0 0 0 0 0 0 0 GPRESSURE: 417300 0 0 0 0 0 0 0 0 0 PRESSAVG: 417300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417300 0 0 0 0 0 0 0 0 0 ENERGY: 417300 3730.2562 6028.5415 5173.1361 1211.4459 -47.2666 -1777.2503 0.0000 11370.2084 7226.1414 32915.2126 300.4759 25689.0712 32984.1147 300.0656 PRESSURE: 417400 0 0 0 0 0 0 0 0 0 GPRESSURE: 417400 0 0 0 0 0 0 0 0 0 PRESSAVG: 417400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417400 0 0 0 0 0 0 0 0 0 ENERGY: 417400 3797.0123 6035.4480 5174.2559 1219.1845 -46.8314 -1824.6029 0.0000 11367.0410 7137.2602 32858.7675 296.7801 25721.5074 32919.9817 298.1329 PRESSURE: 417500 0 0 0 0 0 0 0 0 0 GPRESSURE: 417500 0 0 0 0 0 0 0 0 0 PRESSAVG: 417500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417500 0 0 0 0 0 0 0 0 0 ENERGY: 417500 3824.6811 6078.6488 5177.8391 1207.0818 -47.5345 -1851.8060 0.0000 11381.6360 7085.3558 32855.9021 294.6218 25770.5463 32919.2821 298.8681 PRESSURE: 417600 0 0 0 0 0 0 0 0 0 GPRESSURE: 417600 0 0 0 0 0 0 0 0 0 PRESSAVG: 417600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417600 0 0 0 0 0 0 0 0 0 ENERGY: 417600 3703.8192 5966.7540 5138.8543 1243.7954 -48.4647 -1732.8649 0.0000 11380.2514 7184.3615 32836.5062 298.7387 25652.1447 32898.0864 297.4598 PRESSURE: 417700 0 0 0 0 0 0 0 0 0 GPRESSURE: 417700 0 0 0 0 0 0 0 0 0 PRESSAVG: 417700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417700 0 0 0 0 0 0 0 0 0 ENERGY: 417700 3700.1682 6045.9056 5149.5325 1217.5821 -46.7707 -1772.5585 0.0000 11386.9498 7196.6333 32877.4424 299.2489 25680.8091 32938.6288 297.7727 PRESSURE: 417800 0 0 0 0 0 0 0 0 0 GPRESSURE: 417800 0 0 0 0 0 0 0 0 0 PRESSAVG: 417800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417800 0 0 0 0 0 0 0 0 0 ENERGY: 417800 3701.3169 6038.5421 5167.2504 1266.2536 -47.1650 -1807.6579 0.0000 11386.0773 7164.6751 32869.2924 297.9201 25704.6174 32938.5923 297.9001 PRESSURE: 417900 0 0 0 0 0 0 0 0 0 GPRESSURE: 417900 0 0 0 0 0 0 0 0 0 PRESSAVG: 417900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417900 0 0 0 0 0 0 0 0 0 ENERGY: 417900 3735.5569 6019.7295 5182.5264 1226.5750 -47.1003 -1810.9581 0.0000 11379.0415 7201.0050 32886.3760 299.4307 25685.3710 32950.2928 298.2526 PRESSURE: 418000 0 0 0 0 0 0 0 0 0 GPRESSURE: 418000 0 0 0 0 0 0 0 0 0 PRESSAVG: 418000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418000 0 0 0 0 0 0 0 0 0 TIMING: 418000 CPU: 7997.59, 0.0190525/step Wall: 8034.66, 0.0191175/step, 0.446076 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 418000 3759.2425 5977.3611 5184.0912 1270.0033 -48.2521 -1786.0281 0.0000 11369.3967 7204.1128 32929.9274 299.5599 25725.8145 32999.0864 299.6940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 418000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 418000 WRITING COORDINATES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 418100 0 0 0 0 0 0 0 0 0 GPRESSURE: 418100 0 0 0 0 0 0 0 0 0 PRESSAVG: 418100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418100 0 0 0 0 0 0 0 0 0 ENERGY: 418100 3747.2185 6156.7599 5096.9419 1225.0352 -46.3819 -1687.1316 0.0000 11359.2064 7108.4435 32960.0919 295.5818 25851.6483 33019.9765 299.1504 PRESSURE: 418200 0 0 0 0 0 0 0 0 0 GPRESSURE: 418200 0 0 0 0 0 0 0 0 0 PRESSAVG: 418200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418200 0 0 0 0 0 0 0 0 0 ENERGY: 418200 3646.4334 6185.6605 5142.6064 1185.4342 -46.7651 -1856.5554 0.0000 11369.9365 7144.6837 32771.4342 297.0888 25626.7505 32836.5910 298.6381 PRESSURE: 418300 0 0 0 0 0 0 0 0 0 GPRESSURE: 418300 0 0 0 0 0 0 0 0 0 PRESSAVG: 418300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418300 0 0 0 0 0 0 0 0 0 ENERGY: 418300 3732.8339 5965.6493 5159.9692 1254.3011 -45.0137 -1783.1983 0.0000 11379.0063 7236.5285 32900.0764 300.9079 25663.5479 32958.4514 297.3127 PRESSURE: 418400 0 0 0 0 0 0 0 0 0 GPRESSURE: 418400 0 0 0 0 0 0 0 0 0 PRESSAVG: 418400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418400 0 0 0 0 0 0 0 0 0 ENERGY: 418400 3679.9410 6013.7521 5200.3947 1262.2966 -45.6826 -1817.9191 0.0000 11380.3361 7248.5180 32921.6368 301.4064 25673.1188 32986.0131 298.5295 PRESSURE: 418500 0 0 0 0 0 0 0 0 0 GPRESSURE: 418500 0 0 0 0 0 0 0 0 0 PRESSAVG: 418500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418500 0 0 0 0 0 0 0 0 0 ENERGY: 418500 3741.6947 6047.6303 5181.3107 1207.7049 -45.5410 -1826.7574 0.0000 11378.4739 7202.6611 32887.1773 299.4996 25684.5162 32954.9436 299.1610 PRESSURE: 418600 0 0 0 0 0 0 0 0 0 GPRESSURE: 418600 0 0 0 0 0 0 0 0 0 PRESSAVG: 418600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418600 0 0 0 0 0 0 0 0 0 ENERGY: 418600 3721.3922 6007.5319 5212.5038 1215.4582 -46.9536 -1770.6989 0.0000 11384.4274 7237.7011 32961.3621 300.9566 25723.6610 33027.0394 298.8433 PRESSURE: 418700 0 0 0 0 0 0 0 0 0 GPRESSURE: 418700 0 0 0 0 0 0 0 0 0 PRESSAVG: 418700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418700 0 0 0 0 0 0 0 0 0 ENERGY: 418700 3727.4663 6077.2890 5153.9823 1206.0812 -47.4902 -1705.2602 0.0000 11375.6228 7157.8018 32945.4930 297.6343 25787.6912 33005.9772 299.7517 PRESSURE: 418800 0 0 0 0 0 0 0 0 0 GPRESSURE: 418800 0 0 0 0 0 0 0 0 0 PRESSAVG: 418800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418800 0 0 0 0 0 0 0 0 0 ENERGY: 418800 3740.6373 6068.9173 5167.0348 1231.4716 -47.8199 -1740.4963 0.0000 11366.0790 7188.2033 32974.0273 298.8984 25785.8239 33029.2403 300.4431 PRESSURE: 418900 0 0 0 0 0 0 0 0 0 GPRESSURE: 418900 0 0 0 0 0 0 0 0 0 PRESSAVG: 418900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418900 0 0 0 0 0 0 0 0 0 ENERGY: 418900 3830.8526 5970.5344 5174.9813 1239.2207 -47.3400 -1795.5060 0.0000 11371.1620 7206.9743 32950.8793 299.6789 25743.9050 33014.2019 300.2804 PRESSURE: 419000 0 0 0 0 0 0 0 0 0 GPRESSURE: 419000 0 0 0 0 0 0 0 0 0 PRESSAVG: 419000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419000 0 0 0 0 0 0 0 0 0 TIMING: 419000 CPU: 8016.67, 0.0190815/step Wall: 8053.81, 0.0191477/step, 0.44146 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 419000 3744.3684 6009.3258 5172.4858 1197.8614 -48.3346 -1799.9747 0.0000 11373.5058 7354.0595 33003.2973 305.7950 25649.2378 33066.5661 300.0521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 419000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 419000 WRITING COORDINATES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 419100 0 0 0 0 0 0 0 0 0 GPRESSURE: 419100 0 0 0 0 0 0 0 0 0 PRESSAVG: 419100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419100 0 0 0 0 0 0 0 0 0 ENERGY: 419100 3811.6082 5946.9402 5164.1373 1259.5887 -48.5514 -1791.8270 0.0000 11371.6775 7292.5685 33006.1420 303.2381 25713.5735 33074.2718 301.4459 PRESSURE: 419200 0 0 0 0 0 0 0 0 0 GPRESSURE: 419200 0 0 0 0 0 0 0 0 0 PRESSAVG: 419200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419200 0 0 0 0 0 0 0 0 0 ENERGY: 419200 3779.8292 6090.6295 5157.2623 1191.3968 -49.2947 -1799.2821 0.0000 11377.3150 7351.3507 33099.2066 305.6824 25747.8559 33161.6930 301.9506 PRESSURE: 419300 0 0 0 0 0 0 0 0 0 GPRESSURE: 419300 0 0 0 0 0 0 0 0 0 PRESSAVG: 419300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419300 0 0 0 0 0 0 0 0 0 ENERGY: 419300 3802.3307 6095.6258 5113.4162 1226.6356 -47.2974 -1753.0293 0.0000 11374.9916 7279.3795 33092.0528 302.6897 25812.6733 33151.9587 303.3338 PRESSURE: 419400 0 0 0 0 0 0 0 0 0 GPRESSURE: 419400 0 0 0 0 0 0 0 0 0 PRESSAVG: 419400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419400 0 0 0 0 0 0 0 0 0 ENERGY: 419400 3753.9741 6065.2581 5171.2174 1262.1433 -47.2174 -1745.2432 0.0000 11381.7469 7340.6596 33182.5388 305.2378 25841.8791 33246.7891 303.7938 PRESSURE: 419500 0 0 0 0 0 0 0 0 0 GPRESSURE: 419500 0 0 0 0 0 0 0 0 0 PRESSAVG: 419500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419500 0 0 0 0 0 0 0 0 0 ENERGY: 419500 3831.4554 6104.3756 5141.2781 1219.8687 -48.2816 -1813.6257 0.0000 11384.7305 7302.5044 33122.3054 303.6512 25819.8009 33191.4605 303.5259 PRESSURE: 419600 0 0 0 0 0 0 0 0 0 GPRESSURE: 419600 0 0 0 0 0 0 0 0 0 PRESSAVG: 419600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419600 0 0 0 0 0 0 0 0 0 ENERGY: 419600 3747.0847 6023.4761 5185.3028 1251.2888 -46.8061 -1777.2826 0.0000 11384.9392 7324.3412 33092.3443 304.5593 25768.0030 33155.2672 303.3398 PRESSURE: 419700 0 0 0 0 0 0 0 0 0 GPRESSURE: 419700 0 0 0 0 0 0 0 0 0 PRESSAVG: 419700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419700 0 0 0 0 0 0 0 0 0 ENERGY: 419700 3806.9115 6035.8355 5190.9814 1192.4500 -47.3007 -1816.4199 0.0000 11392.0205 7231.7361 32986.2145 300.7086 25754.4783 33046.7872 302.1941 PRESSURE: 419800 0 0 0 0 0 0 0 0 0 GPRESSURE: 419800 0 0 0 0 0 0 0 0 0 PRESSAVG: 419800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419800 0 0 0 0 0 0 0 0 0 ENERGY: 419800 3726.4636 5968.5040 5166.8511 1267.0276 -47.2063 -1775.6881 0.0000 11390.0106 7298.6067 32994.5691 303.4892 25695.9624 33058.4470 301.4799 PRESSURE: 419900 0 0 0 0 0 0 0 0 0 GPRESSURE: 419900 0 0 0 0 0 0 0 0 0 PRESSAVG: 419900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419900 0 0 0 0 0 0 0 0 0 ENERGY: 419900 3745.0968 6142.1357 5119.6238 1252.6239 -48.8361 -1781.7221 0.0000 11378.1268 7200.7612 33007.8100 299.4206 25807.0488 33072.1797 301.0833 PRESSURE: 420000 0 0 0 0 0 0 0 0 0 GPRESSURE: 420000 0 0 0 0 0 0 0 0 0 PRESSAVG: 420000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420000 0 0 0 0 0 0 0 0 0 TIMING: 420000 CPU: 8035.71, 0.0190456/step Wall: 8072.95, 0.019145/step, 0.436081 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420000 3760.0682 6033.8459 5169.0823 1241.1827 -48.8871 -1757.3714 0.0000 11380.6540 7198.5071 32977.0816 299.3268 25778.5745 33033.6200 301.5417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 420100 0 0 0 0 0 0 0 0 0 GPRESSURE: 420100 0 0 0 0 0 0 0 0 0 PRESSAVG: 420100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420100 0 0 0 0 0 0 0 0 0 ENERGY: 420100 3830.8944 6076.8424 5120.9653 1262.0298 -48.9365 -1823.0218 0.0000 11377.0714 7235.8931 33031.7380 300.8814 25795.8449 33091.9150 300.4861 PRESSURE: 420200 0 0 0 0 0 0 0 0 0 GPRESSURE: 420200 0 0 0 0 0 0 0 0 0 PRESSAVG: 420200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420200 0 0 0 0 0 0 0 0 0 ENERGY: 420200 3768.5227 6056.6201 5197.0237 1266.3844 -49.7637 -1781.2307 0.0000 11384.3763 7251.0032 33092.9359 301.5097 25841.9328 33157.7307 301.6532 LDB: ============= START OF LOAD BALANCING ============== 8078.79 LDB: ============== END OF LOAD BALANCING =============== 8078.79 LDB: =============== DONE WITH MIGRATION ================ 8078.79 PRESSURE: 420300 0 0 0 0 0 0 0 0 0 GPRESSURE: 420300 0 0 0 0 0 0 0 0 0 PRESSAVG: 420300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420300 0 0 0 0 0 0 0 0 0 ENERGY: 420300 3739.8534 6078.5167 5169.2435 1201.4705 -48.3342 -1763.2555 0.0000 11387.7387 7254.5351 33019.7682 301.6566 25765.2332 33083.2828 301.5550 LDB: ============= START OF LOAD BALANCING ============== 8080.71 LDB: ============== END OF LOAD BALANCING =============== 8080.71 LDB: =============== DONE WITH MIGRATION ================ 8080.71 PRESSURE: 420400 0 0 0 0 0 0 0 0 0 GPRESSURE: 420400 0 0 0 0 0 0 0 0 0 PRESSAVG: 420400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420400 0 0 0 0 0 0 0 0 0 ENERGY: 420400 3696.2810 6073.0573 5171.4595 1210.7060 -47.6289 -1822.0333 0.0000 11378.8628 7237.9088 32898.6132 300.9652 25660.7044 32966.5460 300.2377 PRESSURE: 420500 0 0 0 0 0 0 0 0 0 GPRESSURE: 420500 0 0 0 0 0 0 0 0 0 PRESSAVG: 420500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420500 0 0 0 0 0 0 0 0 0 ENERGY: 420500 3739.0275 6140.0812 5185.3270 1213.7706 -48.4490 -1780.0354 0.0000 11370.5391 7210.8737 33031.1347 299.8411 25820.2611 33092.0891 300.0614 PRESSURE: 420600 0 0 0 0 0 0 0 0 0 GPRESSURE: 420600 0 0 0 0 0 0 0 0 0 PRESSAVG: 420600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420600 0 0 0 0 0 0 0 0 0 ENERGY: 420600 3777.1336 6070.6669 5161.1692 1247.1369 -48.4337 -1805.9125 0.0000 11374.1129 7270.0390 33045.9123 302.3013 25775.8733 33117.0507 301.7251 PRESSURE: 420700 0 0 0 0 0 0 0 0 0 GPRESSURE: 420700 0 0 0 0 0 0 0 0 0 PRESSAVG: 420700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420700 0 0 0 0 0 0 0 0 0 ENERGY: 420700 3778.3808 6084.1806 5137.6279 1244.7792 -48.6699 -1760.4348 0.0000 11371.2468 7239.0962 33046.2067 301.0146 25807.1105 33102.1996 302.4204 PRESSURE: 420800 0 0 0 0 0 0 0 0 0 GPRESSURE: 420800 0 0 0 0 0 0 0 0 0 PRESSAVG: 420800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420800 0 0 0 0 0 0 0 0 0 ENERGY: 420800 3747.1235 6085.5565 5157.4135 1255.7727 -49.6089 -1827.4690 0.0000 11380.3209 7221.2360 32970.3451 300.2720 25749.1091 33035.0221 300.7250 PRESSURE: 420900 0 0 0 0 0 0 0 0 0 GPRESSURE: 420900 0 0 0 0 0 0 0 0 0 PRESSAVG: 420900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420900 0 0 0 0 0 0 0 0 0 ENERGY: 420900 3711.0699 6068.0132 5162.2529 1230.0748 -48.6213 -1775.7700 0.0000 11387.9780 7133.6204 32868.6180 296.6287 25734.9976 32932.8512 299.5180 PRESSURE: 421000 0 0 0 0 0 0 0 0 0 GPRESSURE: 421000 0 0 0 0 0 0 0 0 0 PRESSAVG: 421000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421000 0 0 0 0 0 0 0 0 0 TIMING: 421000 CPU: 8054.73, 0.0190166/step Wall: 8092.04, 0.019088/step, 0.429481 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 421000 3720.3645 6099.7341 5183.8773 1226.9829 -48.5974 -1880.7356 0.0000 11397.1876 7182.0860 32880.8993 298.6440 25698.8133 32943.7723 297.1413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 421000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 421000 WRITING COORDINATES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 421100 0 0 0 0 0 0 0 0 0 GPRESSURE: 421100 0 0 0 0 0 0 0 0 0 PRESSAVG: 421100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421100 0 0 0 0 0 0 0 0 0 ENERGY: 421100 3740.0362 6019.4586 5162.6637 1230.5179 -47.2916 -1772.0824 0.0000 11378.5342 7102.4769 32814.3133 295.3337 25711.8364 32870.2336 297.0675 PRESSURE: 421200 0 0 0 0 0 0 0 0 0 GPRESSURE: 421200 0 0 0 0 0 0 0 0 0 PRESSAVG: 421200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421200 0 0 0 0 0 0 0 0 0 ENERGY: 421200 3732.2810 6034.8504 5164.2671 1227.7142 -45.7663 -1737.2061 0.0000 11372.8702 7193.0805 32942.0910 299.1012 25749.0105 32999.8013 298.7325 PRESSURE: 421300 0 0 0 0 0 0 0 0 0 GPRESSURE: 421300 0 0 0 0 0 0 0 0 0 PRESSAVG: 421300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421300 0 0 0 0 0 0 0 0 0 ENERGY: 421300 3716.4486 6028.9351 5172.3590 1249.4060 -45.5256 -1778.2341 0.0000 11378.0903 7187.1422 32908.6215 298.8543 25721.4793 32969.4234 301.0901 PRESSURE: 421400 0 0 0 0 0 0 0 0 0 GPRESSURE: 421400 0 0 0 0 0 0 0 0 0 PRESSAVG: 421400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421400 0 0 0 0 0 0 0 0 0 ENERGY: 421400 3822.6253 6011.4690 5172.6206 1244.7184 -45.6578 -1730.9523 0.0000 11371.3840 7150.4919 32996.6991 297.3303 25846.2072 33053.5406 299.7514 PRESSURE: 421500 0 0 0 0 0 0 0 0 0 GPRESSURE: 421500 0 0 0 0 0 0 0 0 0 PRESSAVG: 421500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421500 0 0 0 0 0 0 0 0 0 ENERGY: 421500 3666.0722 6164.6236 5137.1403 1201.4617 -47.3891 -1764.6298 0.0000 11373.0060 7189.4238 32919.7088 298.9492 25730.2849 32983.7403 298.9048 PRESSURE: 421600 0 0 0 0 0 0 0 0 0 GPRESSURE: 421600 0 0 0 0 0 0 0 0 0 PRESSAVG: 421600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421600 0 0 0 0 0 0 0 0 0 ENERGY: 421600 3649.2630 6087.3765 5140.5080 1196.1070 -46.5821 -1857.4701 0.0000 11374.3360 7311.2800 32854.8183 304.0161 25543.5383 32928.2710 299.2924 PRESSURE: 421700 0 0 0 0 0 0 0 0 0 GPRESSURE: 421700 0 0 0 0 0 0 0 0 0 PRESSAVG: 421700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421700 0 0 0 0 0 0 0 0 0 ENERGY: 421700 3819.5765 6085.1014 5156.0312 1251.5608 -46.0953 -1803.3545 0.0000 11370.2118 7163.3231 32996.3550 297.8638 25833.0319 33057.8369 299.2833 PRESSURE: 421800 0 0 0 0 0 0 0 0 0 GPRESSURE: 421800 0 0 0 0 0 0 0 0 0 PRESSAVG: 421800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421800 0 0 0 0 0 0 0 0 0 ENERGY: 421800 3712.2847 6038.2486 5148.3936 1254.8631 -47.3522 -1800.0520 0.0000 11358.3125 7294.0919 32958.7904 303.3014 25664.6985 33019.7728 301.8162 PRESSURE: 421900 0 0 0 0 0 0 0 0 0 GPRESSURE: 421900 0 0 0 0 0 0 0 0 0 PRESSAVG: 421900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421900 0 0 0 0 0 0 0 0 0 ENERGY: 421900 3754.3528 6065.2729 5152.6877 1214.3755 -47.0932 -1735.0552 0.0000 11360.9331 7174.9845 32940.4580 298.3487 25765.4734 32998.0328 300.4377 PRESSURE: 422000 0 0 0 0 0 0 0 0 0 GPRESSURE: 422000 0 0 0 0 0 0 0 0 0 PRESSAVG: 422000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422000 0 0 0 0 0 0 0 0 0 TIMING: 422000 CPU: 8073.82, 0.0190947/step Wall: 8111.2, 0.0191575/step, 0.425721 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 422000 3756.8984 6030.2486 5170.7342 1233.1988 -46.0988 -1806.3404 0.0000 11363.1794 7144.2585 32846.0786 297.0711 25701.8201 32901.7013 298.2068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 422000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 422000 WRITING COORDINATES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 422100 0 0 0 0 0 0 0 0 0 GPRESSURE: 422100 0 0 0 0 0 0 0 0 0 PRESSAVG: 422100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422100 0 0 0 0 0 0 0 0 0 ENERGY: 422100 3737.0407 6044.1555 5145.8459 1273.6475 -46.8787 -1731.3224 0.0000 11365.5897 7035.6593 32823.7373 292.5553 25788.0780 32881.9050 297.5347 PRESSURE: 422200 0 0 0 0 0 0 0 0 0 GPRESSURE: 422200 0 0 0 0 0 0 0 0 0 PRESSAVG: 422200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422200 0 0 0 0 0 0 0 0 0 ENERGY: 422200 3751.0245 6018.9837 5103.7184 1232.5305 -47.8726 -1817.4770 0.0000 11371.2236 7144.2330 32756.3640 297.0700 25612.1310 32813.1334 296.8437 PRESSURE: 422300 0 0 0 0 0 0 0 0 0 GPRESSURE: 422300 0 0 0 0 0 0 0 0 0 PRESSAVG: 422300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422300 0 0 0 0 0 0 0 0 0 ENERGY: 422300 3703.5233 5947.5091 5129.2394 1246.2411 -48.2876 -1745.6463 0.0000 11371.7612 7159.7706 32764.1107 297.7161 25604.3401 32823.2702 296.0655 PRESSURE: 422400 0 0 0 0 0 0 0 0 0 GPRESSURE: 422400 0 0 0 0 0 0 0 0 0 PRESSAVG: 422400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422400 0 0 0 0 0 0 0 0 0 ENERGY: 422400 3654.3801 6030.2002 5119.3685 1264.3921 -48.2222 -1766.7842 0.0000 11379.4685 7257.2017 32890.0047 301.7675 25632.8030 32955.1187 297.7211 PRESSURE: 422500 0 0 0 0 0 0 0 0 0 GPRESSURE: 422500 0 0 0 0 0 0 0 0 0 PRESSAVG: 422500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422500 0 0 0 0 0 0 0 0 0 ENERGY: 422500 3689.2480 6055.3526 5104.9711 1243.8114 -46.6074 -1737.2965 0.0000 11372.2924 7251.9661 32933.7377 301.5498 25681.7716 32998.8316 299.3275 PRESSURE: 422600 0 0 0 0 0 0 0 0 0 GPRESSURE: 422600 0 0 0 0 0 0 0 0 0 PRESSAVG: 422600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422600 0 0 0 0 0 0 0 0 0 ENERGY: 422600 3669.5948 6084.6329 5151.5373 1257.4807 -48.2059 -1795.2234 0.0000 11366.5789 7309.0185 32995.4138 303.9221 25686.3953 33054.6615 300.8799 PRESSURE: 422700 0 0 0 0 0 0 0 0 0 GPRESSURE: 422700 0 0 0 0 0 0 0 0 0 PRESSAVG: 422700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422700 0 0 0 0 0 0 0 0 0 ENERGY: 422700 3710.1984 6113.5214 5157.2211 1223.1794 -49.1134 -1793.3252 0.0000 11367.2029 7208.9793 32937.8638 299.7623 25728.8846 33001.4439 300.6806 PRESSURE: 422800 0 0 0 0 0 0 0 0 0 GPRESSURE: 422800 0 0 0 0 0 0 0 0 0 PRESSAVG: 422800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422800 0 0 0 0 0 0 0 0 0 ENERGY: 422800 3766.7884 6048.8970 5195.4370 1192.5896 -48.0063 -1800.6533 0.0000 11370.5748 7173.1596 32898.7869 298.2729 25725.6273 32958.4441 300.3831 PRESSURE: 422900 0 0 0 0 0 0 0 0 0 GPRESSURE: 422900 0 0 0 0 0 0 0 0 0 PRESSAVG: 422900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422900 0 0 0 0 0 0 0 0 0 ENERGY: 422900 3693.4479 6132.4240 5168.1098 1201.0762 -48.6528 -1845.9428 0.0000 11371.0767 7189.4749 32861.0139 298.9513 25671.5390 32927.4559 297.7638 PRESSURE: 423000 0 0 0 0 0 0 0 0 0 GPRESSURE: 423000 0 0 0 0 0 0 0 0 0 PRESSAVG: 423000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423000 0 0 0 0 0 0 0 0 0 TIMING: 423000 CPU: 8092.9, 0.0190715/step Wall: 8130.33, 0.0191347/step, 0.419901 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 423000 3618.8648 6127.7950 5124.7839 1213.5709 -47.7869 -1751.7983 0.0000 11377.7333 7142.3021 32805.4647 296.9897 25663.1626 32859.4726 297.4648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 423000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 423000 WRITING COORDINATES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 423100 0 0 0 0 0 0 0 0 0 GPRESSURE: 423100 0 0 0 0 0 0 0 0 0 PRESSAVG: 423100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423100 0 0 0 0 0 0 0 0 0 ENERGY: 423100 3778.7734 6037.5805 5132.5506 1226.5306 -46.8659 -1766.8961 0.0000 11377.2436 7152.1684 32891.0851 297.4000 25738.9167 32945.8959 299.0677 PRESSURE: 423200 0 0 0 0 0 0 0 0 0 GPRESSURE: 423200 0 0 0 0 0 0 0 0 0 PRESSAVG: 423200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423200 0 0 0 0 0 0 0 0 0 ENERGY: 423200 3772.7020 6083.0492 5160.1106 1272.7499 -49.9530 -1830.4376 0.0000 11377.6646 7078.3742 32864.2601 294.3315 25785.8859 32919.0824 299.2155 PRESSURE: 423300 0 0 0 0 0 0 0 0 0 GPRESSURE: 423300 0 0 0 0 0 0 0 0 0 PRESSAVG: 423300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423300 0 0 0 0 0 0 0 0 0 ENERGY: 423300 3697.2458 6011.8583 5145.2212 1280.8636 -48.0834 -1704.9529 0.0000 11370.4899 7111.3931 32864.0357 295.7045 25752.6425 32925.1768 297.8998 PRESSURE: 423400 0 0 0 0 0 0 0 0 0 GPRESSURE: 423400 0 0 0 0 0 0 0 0 0 PRESSAVG: 423400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423400 0 0 0 0 0 0 0 0 0 ENERGY: 423400 3711.7669 6082.7144 5128.3115 1217.3875 -49.8951 -1844.7321 0.0000 11380.5409 7275.3061 32901.4002 302.5203 25626.0941 32965.8553 299.5229 PRESSURE: 423500 0 0 0 0 0 0 0 0 0 GPRESSURE: 423500 0 0 0 0 0 0 0 0 0 PRESSAVG: 423500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423500 0 0 0 0 0 0 0 0 0 ENERGY: 423500 3771.5443 5974.9341 5141.8101 1231.5667 -49.2101 -1798.2563 0.0000 11382.6934 7210.3627 32865.4448 299.8198 25655.0821 32930.7048 298.3183 PRESSURE: 423600 0 0 0 0 0 0 0 0 0 GPRESSURE: 423600 0 0 0 0 0 0 0 0 0 PRESSAVG: 423600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423600 0 0 0 0 0 0 0 0 0 ENERGY: 423600 3689.7427 6025.8892 5161.0559 1258.1459 -48.6155 -1809.4973 0.0000 11385.5686 7180.3137 32842.6031 298.5703 25662.2894 32905.0097 298.2209 PRESSURE: 423700 0 0 0 0 0 0 0 0 0 GPRESSURE: 423700 0 0 0 0 0 0 0 0 0 PRESSAVG: 423700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423700 0 0 0 0 0 0 0 0 0 ENERGY: 423700 3723.6765 6041.2626 5104.4226 1209.3822 -47.8592 -1750.4818 0.0000 11374.2397 7206.7263 32861.3688 299.6686 25654.6425 32926.6326 298.7793 PRESSURE: 423800 0 0 0 0 0 0 0 0 0 GPRESSURE: 423800 0 0 0 0 0 0 0 0 0 PRESSAVG: 423800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423800 0 0 0 0 0 0 0 0 0 ENERGY: 423800 3694.6328 5930.3353 5110.5480 1281.3980 -48.4645 -1754.2810 0.0000 11375.1821 7263.9454 32853.2960 302.0479 25589.3507 32916.9188 298.5994 PRESSURE: 423900 0 0 0 0 0 0 0 0 0 GPRESSURE: 423900 0 0 0 0 0 0 0 0 0 PRESSAVG: 423900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423900 0 0 0 0 0 0 0 0 0 ENERGY: 423900 3720.5128 6015.6195 5135.1130 1265.2741 -48.7697 -1793.2725 0.0000 11373.2599 7184.7113 32852.4483 298.7532 25667.7370 32917.9402 297.3730 PRESSURE: 424000 0 0 0 0 0 0 0 0 0 GPRESSURE: 424000 0 0 0 0 0 0 0 0 0 PRESSAVG: 424000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424000 0 0 0 0 0 0 0 0 0 TIMING: 424000 CPU: 8111.94, 0.0190413/step Wall: 8149.59, 0.0192532/step, 0.417152 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 424000 3760.0621 5975.8524 5163.9325 1228.7137 -49.5266 -1736.2436 0.0000 11371.7451 7226.0426 32940.5782 300.4718 25714.5356 33004.5880 299.5752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 424000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 424000 WRITING COORDINATES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 424100 0 0 0 0 0 0 0 0 0 GPRESSURE: 424100 0 0 0 0 0 0 0 0 0 PRESSAVG: 424100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424100 0 0 0 0 0 0 0 0 0 ENERGY: 424100 3752.8234 6040.6795 5176.0784 1173.8152 -47.6200 -1790.6122 0.0000 11381.7252 7205.5758 32892.4653 299.6208 25686.8895 32954.7824 298.5553 PRESSURE: 424200 0 0 0 0 0 0 0 0 0 GPRESSURE: 424200 0 0 0 0 0 0 0 0 0 PRESSAVG: 424200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424200 0 0 0 0 0 0 0 0 0 ENERGY: 424200 3779.3626 6048.8337 5118.8512 1226.5678 -48.6148 -1757.1472 0.0000 11373.7285 7192.1946 32933.7764 299.0644 25741.5818 32995.9289 298.8118 LDB: ============= START OF LOAD BALANCING ============== 8155.46 LDB: ============== END OF LOAD BALANCING =============== 8155.46 LDB: =============== DONE WITH MIGRATION ================ 8155.46 PRESSURE: 424300 0 0 0 0 0 0 0 0 0 GPRESSURE: 424300 0 0 0 0 0 0 0 0 0 PRESSAVG: 424300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424300 0 0 0 0 0 0 0 0 0 ENERGY: 424300 3676.9563 6107.6034 5131.3686 1214.2719 -48.7481 -1809.6342 0.0000 11366.8572 7233.4534 32872.1284 300.7800 25638.6751 32935.6472 298.8046 LDB: ============= START OF LOAD BALANCING ============== 8157.39 LDB: ============== END OF LOAD BALANCING =============== 8157.39 LDB: =============== DONE WITH MIGRATION ================ 8157.39 PRESSURE: 424400 0 0 0 0 0 0 0 0 0 GPRESSURE: 424400 0 0 0 0 0 0 0 0 0 PRESSAVG: 424400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424400 0 0 0 0 0 0 0 0 0 ENERGY: 424400 3740.9311 6102.1541 5133.7653 1231.6238 -48.4030 -1767.9535 0.0000 11366.7262 7148.4350 32907.2790 297.2448 25758.8440 32972.0147 299.6451 PRESSURE: 424500 0 0 0 0 0 0 0 0 0 GPRESSURE: 424500 0 0 0 0 0 0 0 0 0 PRESSAVG: 424500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424500 0 0 0 0 0 0 0 0 0 ENERGY: 424500 3774.8719 5965.2463 5161.4495 1217.2924 -47.1902 -1781.7162 0.0000 11373.8055 7171.3642 32835.1233 298.1982 25663.7591 32899.1151 298.2022 PRESSURE: 424600 0 0 0 0 0 0 0 0 0 GPRESSURE: 424600 0 0 0 0 0 0 0 0 0 PRESSAVG: 424600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424600 0 0 0 0 0 0 0 0 0 ENERGY: 424600 3728.4138 6044.4723 5132.0733 1252.5470 -48.0130 -1788.6876 0.0000 11371.6542 7315.6541 33008.1141 304.1980 25692.4600 33077.0959 299.8729 PRESSURE: 424700 0 0 0 0 0 0 0 0 0 GPRESSURE: 424700 0 0 0 0 0 0 0 0 0 PRESSAVG: 424700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424700 0 0 0 0 0 0 0 0 0 ENERGY: 424700 3684.4416 6021.3518 5156.6535 1265.8228 -49.5164 -1733.9762 0.0000 11373.5328 7195.5158 32913.8257 299.2025 25718.3099 32974.5833 299.4046 PRESSURE: 424800 0 0 0 0 0 0 0 0 0 GPRESSURE: 424800 0 0 0 0 0 0 0 0 0 PRESSAVG: 424800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424800 0 0 0 0 0 0 0 0 0 ENERGY: 424800 3759.3043 6021.6779 5121.6836 1246.4226 -48.3309 -1778.1595 0.0000 11380.7205 7114.5407 32817.8591 295.8354 25703.3185 32880.4928 298.6389 PRESSURE: 424900 0 0 0 0 0 0 0 0 0 GPRESSURE: 424900 0 0 0 0 0 0 0 0 0 PRESSAVG: 424900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424900 0 0 0 0 0 0 0 0 0 ENERGY: 424900 3750.0665 6009.8634 5151.6780 1238.7071 -47.7961 -1768.1799 0.0000 11385.6594 7178.1608 32898.1593 298.4808 25719.9985 32961.5193 297.0807 PRESSURE: 425000 0 0 0 0 0 0 0 0 0 GPRESSURE: 425000 0 0 0 0 0 0 0 0 0 PRESSAVG: 425000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425000 0 0 0 0 0 0 0 0 0 TIMING: 425000 CPU: 8131.01, 0.0190758/step Wall: 8168.73, 0.0191474/step, 0.409541 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 425000 3642.9847 6126.2989 5154.2935 1234.8739 -48.2662 -1798.7200 0.0000 11393.5211 7182.3439 32887.3297 298.6548 25704.9858 32949.8203 298.7421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 425100 0 0 0 0 0 0 0 0 0 GPRESSURE: 425100 0 0 0 0 0 0 0 0 0 PRESSAVG: 425100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425100 0 0 0 0 0 0 0 0 0 ENERGY: 425100 3714.6021 5982.9126 5182.6289 1230.1745 -49.4871 -1726.3148 0.0000 11385.8879 7188.2870 32908.6910 298.9019 25720.4040 32970.1110 298.7827 PRESSURE: 425200 0 0 0 0 0 0 0 0 0 GPRESSURE: 425200 0 0 0 0 0 0 0 0 0 PRESSAVG: 425200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425200 0 0 0 0 0 0 0 0 0 ENERGY: 425200 3784.0851 6098.3733 5146.5096 1204.3137 -46.8937 -1745.4412 0.0000 11393.6024 7045.3145 32879.8637 292.9568 25834.5491 32935.4264 298.4647 PRESSURE: 425300 0 0 0 0 0 0 0 0 0 GPRESSURE: 425300 0 0 0 0 0 0 0 0 0 PRESSAVG: 425300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425300 0 0 0 0 0 0 0 0 0 ENERGY: 425300 3753.4603 6067.9743 5167.0007 1226.3915 -46.9281 -1800.1032 0.0000 11387.0681 7169.6494 32924.5131 298.1269 25754.8637 32987.0719 298.1633 PRESSURE: 425400 0 0 0 0 0 0 0 0 0 GPRESSURE: 425400 0 0 0 0 0 0 0 0 0 PRESSAVG: 425400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425400 0 0 0 0 0 0 0 0 0 ENERGY: 425400 3785.2167 6053.6377 5158.3728 1201.6995 -44.8554 -1789.9883 0.0000 11385.8709 7204.8420 32954.7957 299.5903 25749.9537 33014.4602 299.6390 PRESSURE: 425500 0 0 0 0 0 0 0 0 0 GPRESSURE: 425500 0 0 0 0 0 0 0 0 0 PRESSAVG: 425500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425500 0 0 0 0 0 0 0 0 0 ENERGY: 425500 3721.7677 6103.7869 5192.3738 1243.8144 -45.6013 -1817.7034 0.0000 11381.3114 7227.5208 33007.2704 300.5333 25779.7496 33066.8558 300.0386 PRESSURE: 425600 0 0 0 0 0 0 0 0 0 GPRESSURE: 425600 0 0 0 0 0 0 0 0 0 PRESSAVG: 425600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425600 0 0 0 0 0 0 0 0 0 ENERGY: 425600 3736.8926 6002.6629 5161.7922 1255.6393 -47.3623 -1766.6776 0.0000 11393.1432 7250.2564 32986.3468 301.4787 25736.0904 33044.2389 301.1493 PRESSURE: 425700 0 0 0 0 0 0 0 0 0 GPRESSURE: 425700 0 0 0 0 0 0 0 0 0 PRESSAVG: 425700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425700 0 0 0 0 0 0 0 0 0 ENERGY: 425700 3709.3912 6101.3028 5138.7416 1252.6237 -47.4982 -1761.8653 0.0000 11391.0507 7279.8436 33063.5902 302.7090 25783.7465 33128.0720 301.3576 PRESSURE: 425800 0 0 0 0 0 0 0 0 0 GPRESSURE: 425800 0 0 0 0 0 0 0 0 0 PRESSAVG: 425800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425800 0 0 0 0 0 0 0 0 0 ENERGY: 425800 3779.7515 6120.2715 5128.8679 1221.9776 -47.7223 -1775.2315 0.0000 11391.7383 7269.2423 33088.8953 302.2681 25819.6530 33154.2262 302.5924 PRESSURE: 425900 0 0 0 0 0 0 0 0 0 GPRESSURE: 425900 0 0 0 0 0 0 0 0 0 PRESSAVG: 425900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425900 0 0 0 0 0 0 0 0 0 ENERGY: 425900 3717.4360 6117.6569 5133.6579 1216.9368 -48.6624 -1675.5894 0.0000 11381.4420 7229.4459 33072.3237 300.6133 25842.8778 33133.8890 302.0867 PRESSURE: 426000 0 0 0 0 0 0 0 0 0 GPRESSURE: 426000 0 0 0 0 0 0 0 0 0 PRESSAVG: 426000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426000 0 0 0 0 0 0 0 0 0 TIMING: 426000 CPU: 8150.01, 0.019002/step Wall: 8187.8, 0.0190654/step, 0.402493 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 426000 3791.6151 6047.7211 5177.2978 1238.9508 -49.4965 -1766.2694 0.0000 11380.7087 7150.7697 32971.2973 297.3418 25820.5276 33028.7340 301.0522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 426000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 426000 WRITING COORDINATES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 426100 0 0 0 0 0 0 0 0 0 GPRESSURE: 426100 0 0 0 0 0 0 0 0 0 PRESSAVG: 426100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426100 0 0 0 0 0 0 0 0 0 ENERGY: 426100 3678.5272 6169.4713 5146.7831 1231.9443 -46.8955 -1737.8130 0.0000 11387.4196 7179.5242 33008.9611 298.5375 25829.4368 33071.8941 299.6183 PRESSURE: 426200 0 0 0 0 0 0 0 0 0 GPRESSURE: 426200 0 0 0 0 0 0 0 0 0 PRESSAVG: 426200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426200 0 0 0 0 0 0 0 0 0 ENERGY: 426200 3672.4581 6062.5400 5168.7064 1236.2553 -48.7250 -1744.3696 0.0000 11401.3104 7289.8886 33038.0641 303.1267 25748.1755 33099.9548 300.5837 PRESSURE: 426300 0 0 0 0 0 0 0 0 0 GPRESSURE: 426300 0 0 0 0 0 0 0 0 0 PRESSAVG: 426300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426300 0 0 0 0 0 0 0 0 0 ENERGY: 426300 3785.7481 6085.8756 5165.6195 1241.0318 -47.6849 -1821.6375 0.0000 11397.6456 7198.6867 33005.2848 299.3343 25806.5982 33067.0227 301.0055 PRESSURE: 426400 0 0 0 0 0 0 0 0 0 GPRESSURE: 426400 0 0 0 0 0 0 0 0 0 PRESSAVG: 426400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426400 0 0 0 0 0 0 0 0 0 ENERGY: 426400 3723.7804 6101.9005 5194.2266 1214.0445 -47.5223 -1743.5537 0.0000 11395.9250 7263.8738 33102.6747 302.0449 25838.8009 33169.7691 301.2075 PRESSURE: 426500 0 0 0 0 0 0 0 0 0 GPRESSURE: 426500 0 0 0 0 0 0 0 0 0 PRESSAVG: 426500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426500 0 0 0 0 0 0 0 0 0 ENERGY: 426500 3786.9231 6015.8987 5168.1026 1247.2973 -46.9098 -1785.6730 0.0000 11393.0680 7269.5317 33048.2386 302.2802 25778.7069 33113.4644 301.8962 PRESSURE: 426600 0 0 0 0 0 0 0 0 0 GPRESSURE: 426600 0 0 0 0 0 0 0 0 0 PRESSAVG: 426600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426600 0 0 0 0 0 0 0 0 0 ENERGY: 426600 3819.3861 6084.0958 5190.9539 1230.1599 -47.2172 -1785.3364 0.0000 11384.2057 7241.9408 33118.1886 301.1329 25876.2478 33182.0921 302.0451 PRESSURE: 426700 0 0 0 0 0 0 0 0 0 GPRESSURE: 426700 0 0 0 0 0 0 0 0 0 PRESSAVG: 426700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426700 0 0 0 0 0 0 0 0 0 ENERGY: 426700 3756.5120 6166.7349 5177.9003 1241.2443 -46.7025 -1812.6119 0.0000 11390.8322 7191.5609 33065.4701 299.0380 25873.9092 33124.2688 302.5473 PRESSURE: 426800 0 0 0 0 0 0 0 0 0 GPRESSURE: 426800 0 0 0 0 0 0 0 0 0 PRESSAVG: 426800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426800 0 0 0 0 0 0 0 0 0 ENERGY: 426800 3790.0802 6098.0981 5149.9757 1213.3031 -47.5777 -1757.0046 0.0000 11399.3234 7201.5386 33047.7368 299.4529 25846.1982 33106.0826 301.3460 PRESSURE: 426900 0 0 0 0 0 0 0 0 0 GPRESSURE: 426900 0 0 0 0 0 0 0 0 0 PRESSAVG: 426900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426900 0 0 0 0 0 0 0 0 0 ENERGY: 426900 3689.8676 6088.8106 5159.7648 1240.4685 -48.4207 -1743.7686 0.0000 11394.9727 7214.9824 32996.6774 300.0119 25781.6950 33058.0181 300.4179 PRESSURE: 427000 0 0 0 0 0 0 0 0 0 GPRESSURE: 427000 0 0 0 0 0 0 0 0 0 PRESSAVG: 427000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427000 0 0 0 0 0 0 0 0 0 TIMING: 427000 CPU: 8169.04, 0.0190242/step Wall: 8206.89, 0.0190911/step, 0.397731 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 427000 3703.0085 6044.1167 5203.6404 1230.2926 -48.3689 -1717.0593 0.0000 11381.5823 7192.6547 32989.8671 299.0835 25797.2124 33043.5721 300.0043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 427000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 427000 WRITING COORDINATES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 427100 0 0 0 0 0 0 0 0 0 GPRESSURE: 427100 0 0 0 0 0 0 0 0 0 PRESSAVG: 427100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427100 0 0 0 0 0 0 0 0 0 ENERGY: 427100 3733.7361 6109.5566 5148.3334 1243.2732 -48.5681 -1792.6555 0.0000 11378.8394 7203.3769 32975.8920 299.5293 25772.5150 33038.4910 300.1814 PRESSURE: 427200 0 0 0 0 0 0 0 0 0 GPRESSURE: 427200 0 0 0 0 0 0 0 0 0 PRESSAVG: 427200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427200 0 0 0 0 0 0 0 0 0 ENERGY: 427200 3721.8520 6137.1504 5154.0998 1223.8250 -49.0030 -1814.2960 0.0000 11384.3605 7189.1822 32947.1708 298.9391 25757.9886 33016.9823 300.0399 PRESSURE: 427300 0 0 0 0 0 0 0 0 0 GPRESSURE: 427300 0 0 0 0 0 0 0 0 0 PRESSAVG: 427300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427300 0 0 0 0 0 0 0 0 0 ENERGY: 427300 3716.1431 6075.2263 5204.9326 1219.8985 -49.8574 -1824.0579 0.0000 11390.6257 7258.0360 32990.9470 301.8022 25732.9110 33055.3697 301.7513 PRESSURE: 427400 0 0 0 0 0 0 0 0 0 GPRESSURE: 427400 0 0 0 0 0 0 0 0 0 PRESSAVG: 427400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427400 0 0 0 0 0 0 0 0 0 ENERGY: 427400 3744.2213 6080.1591 5223.6452 1237.6442 -48.1951 -1826.7289 0.0000 11386.2923 7131.3480 32928.3861 296.5343 25797.0381 32986.4595 299.5428 PRESSURE: 427500 0 0 0 0 0 0 0 0 0 GPRESSURE: 427500 0 0 0 0 0 0 0 0 0 PRESSAVG: 427500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427500 0 0 0 0 0 0 0 0 0 ENERGY: 427500 3788.7147 6087.0092 5159.7111 1212.0934 -47.0252 -1779.9819 0.0000 11387.8229 7169.9737 32978.3178 298.1404 25808.3441 33038.9718 298.9375 PRESSURE: 427600 0 0 0 0 0 0 0 0 0 GPRESSURE: 427600 0 0 0 0 0 0 0 0 0 PRESSAVG: 427600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427600 0 0 0 0 0 0 0 0 0 ENERGY: 427600 3740.6651 6038.1799 5202.4923 1222.5632 -46.1305 -1775.2033 0.0000 11380.4679 7230.9962 32994.0309 300.6778 25763.0347 33048.5930 299.7871 PRESSURE: 427700 0 0 0 0 0 0 0 0 0 GPRESSURE: 427700 0 0 0 0 0 0 0 0 0 PRESSAVG: 427700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427700 0 0 0 0 0 0 0 0 0 ENERGY: 427700 3752.7239 6065.7911 5161.3679 1219.1849 -46.3501 -1729.3745 0.0000 11373.5885 7214.4859 33011.4175 299.9913 25796.9317 33076.8127 301.1780 PRESSURE: 427800 0 0 0 0 0 0 0 0 0 GPRESSURE: 427800 0 0 0 0 0 0 0 0 0 PRESSAVG: 427800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427800 0 0 0 0 0 0 0 0 0 ENERGY: 427800 3757.2705 6058.0421 5157.2017 1230.2892 -45.9713 -1799.9493 0.0000 11379.0313 7250.9643 32986.8785 301.5081 25735.9142 33049.4298 299.8096 PRESSURE: 427900 0 0 0 0 0 0 0 0 0 GPRESSURE: 427900 0 0 0 0 0 0 0 0 0 PRESSAVG: 427900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427900 0 0 0 0 0 0 0 0 0 ENERGY: 427900 3755.4232 6089.5943 5206.2460 1241.9021 -46.0612 -1773.5102 0.0000 11381.1541 7140.1185 32994.8667 296.8989 25854.7483 33054.0989 300.7775 PRESSURE: 428000 0 0 0 0 0 0 0 0 0 GPRESSURE: 428000 0 0 0 0 0 0 0 0 0 PRESSAVG: 428000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428000 0 0 0 0 0 0 0 0 0 TIMING: 428000 CPU: 8188.1, 0.0190632/step Wall: 8226.07, 0.0191811/step, 0.394278 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 428000 3715.4441 5966.5931 5202.1690 1251.5766 -47.7133 -1836.0211 0.0000 11383.1769 7277.2692 32912.4944 302.6019 25635.2252 32981.7522 300.1132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 428000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 428000 WRITING COORDINATES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 428100 0 0 0 0 0 0 0 0 0 GPRESSURE: 428100 0 0 0 0 0 0 0 0 0 PRESSAVG: 428100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428100 0 0 0 0 0 0 0 0 0 ENERGY: 428100 3681.5073 6049.5093 5149.9757 1222.1320 -49.9298 -1783.6940 0.0000 11380.2188 7237.4467 32887.1659 300.9460 25649.7192 32948.9299 299.1156 PRESSURE: 428200 0 0 0 0 0 0 0 0 0 GPRESSURE: 428200 0 0 0 0 0 0 0 0 0 PRESSAVG: 428200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428200 0 0 0 0 0 0 0 0 0 ENERGY: 428200 3782.4928 6025.3494 5138.5692 1218.3543 -48.8414 -1751.4263 0.0000 11383.8614 7257.1572 33005.5168 301.7656 25748.3595 33071.2724 299.9902 LDB: ============= START OF LOAD BALANCING ============== 8231.96 LDB: ============== END OF LOAD BALANCING =============== 8231.97 LDB: =============== DONE WITH MIGRATION ================ 8231.97 PRESSURE: 428300 0 0 0 0 0 0 0 0 0 GPRESSURE: 428300 0 0 0 0 0 0 0 0 0 PRESSAVG: 428300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428300 0 0 0 0 0 0 0 0 0 ENERGY: 428300 3808.1647 6032.2106 5155.7006 1214.7066 -49.5449 -1781.9937 0.0000 11391.5552 7209.7057 32980.5049 299.7925 25770.7991 33043.3860 300.6558 LDB: ============= START OF LOAD BALANCING ============== 8233.89 LDB: ============== END OF LOAD BALANCING =============== 8233.89 LDB: =============== DONE WITH MIGRATION ================ 8233.89 PRESSURE: 428400 0 0 0 0 0 0 0 0 0 GPRESSURE: 428400 0 0 0 0 0 0 0 0 0 PRESSAVG: 428400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428400 0 0 0 0 0 0 0 0 0 ENERGY: 428400 3750.0760 6111.6033 5193.4293 1195.5716 -51.1937 -1813.1220 0.0000 11381.6045 7157.8279 32925.7968 297.6353 25767.9689 32990.0537 299.9788 PRESSURE: 428500 0 0 0 0 0 0 0 0 0 GPRESSURE: 428500 0 0 0 0 0 0 0 0 0 PRESSAVG: 428500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428500 0 0 0 0 0 0 0 0 0 ENERGY: 428500 3759.9446 6127.9426 5158.7101 1200.2081 -50.5114 -1803.7418 0.0000 11384.9823 7149.4636 32926.9983 297.2875 25777.5347 32981.8719 298.8482 PRESSURE: 428600 0 0 0 0 0 0 0 0 0 GPRESSURE: 428600 0 0 0 0 0 0 0 0 0 PRESSAVG: 428600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428600 0 0 0 0 0 0 0 0 0 ENERGY: 428600 3755.2384 6048.7061 5143.6982 1179.4759 -51.2324 -1774.3067 0.0000 11387.2401 7218.0015 32906.8211 300.1375 25688.8196 32970.6898 299.7773 PRESSURE: 428700 0 0 0 0 0 0 0 0 0 GPRESSURE: 428700 0 0 0 0 0 0 0 0 0 PRESSAVG: 428700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428700 0 0 0 0 0 0 0 0 0 ENERGY: 428700 3765.7903 6098.0034 5137.3676 1201.2667 -50.9775 -1771.5871 0.0000 11391.1191 7103.4621 32874.4447 295.3747 25770.9826 32940.0064 299.7968 PRESSURE: 428800 0 0 0 0 0 0 0 0 0 GPRESSURE: 428800 0 0 0 0 0 0 0 0 0 PRESSAVG: 428800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428800 0 0 0 0 0 0 0 0 0 ENERGY: 428800 3724.2157 6041.9722 5151.3345 1186.4772 -49.1840 -1777.1973 0.0000 11390.8254 7148.9674 32817.4112 297.2669 25668.4437 32881.8039 298.2567 PRESSURE: 428900 0 0 0 0 0 0 0 0 0 GPRESSURE: 428900 0 0 0 0 0 0 0 0 0 PRESSAVG: 428900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428900 0 0 0 0 0 0 0 0 0 ENERGY: 428900 3682.9933 6140.6620 5144.4530 1221.0759 -48.1584 -1780.2021 0.0000 11389.3086 7178.3438 32928.4762 298.4884 25750.1324 32991.5313 298.9423 PRESSURE: 429000 0 0 0 0 0 0 0 0 0 GPRESSURE: 429000 0 0 0 0 0 0 0 0 0 PRESSAVG: 429000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429000 0 0 0 0 0 0 0 0 0 TIMING: 429000 CPU: 8207.2, 0.019098/step Wall: 8245.25, 0.0191736/step, 0.388797 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 429000 3720.6305 6046.6643 5132.1895 1236.6851 -47.3554 -1774.1504 0.0000 11397.0486 7205.6869 32917.3990 299.6254 25711.7121 32975.1934 299.4237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 429000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 429000 WRITING COORDINATES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 429100 0 0 0 0 0 0 0 0 0 GPRESSURE: 429100 0 0 0 0 0 0 0 0 0 PRESSAVG: 429100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429100 0 0 0 0 0 0 0 0 0 ENERGY: 429100 3730.0012 6103.3789 5092.6024 1218.9230 -47.2764 -1849.7677 0.0000 11400.7114 7193.4589 32842.0318 299.1169 25648.5729 32902.3759 298.5571 PRESSURE: 429200 0 0 0 0 0 0 0 0 0 GPRESSURE: 429200 0 0 0 0 0 0 0 0 0 PRESSAVG: 429200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429200 0 0 0 0 0 0 0 0 0 ENERGY: 429200 3716.9155 6026.1010 5146.1529 1187.2657 -47.7205 -1783.3529 0.0000 11398.6462 7126.6287 32770.6366 296.3380 25644.0079 32832.9423 296.2984 PRESSURE: 429300 0 0 0 0 0 0 0 0 0 GPRESSURE: 429300 0 0 0 0 0 0 0 0 0 PRESSAVG: 429300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429300 0 0 0 0 0 0 0 0 0 ENERGY: 429300 3726.7004 6004.3219 5120.4037 1196.6662 -47.2231 -1776.2736 0.0000 11398.6744 7098.1571 32721.4270 295.1541 25623.2699 32784.4050 296.9799 PRESSURE: 429400 0 0 0 0 0 0 0 0 0 GPRESSURE: 429400 0 0 0 0 0 0 0 0 0 PRESSAVG: 429400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429400 0 0 0 0 0 0 0 0 0 ENERGY: 429400 3658.8369 6048.3945 5148.9315 1213.6696 -46.6189 -1804.3979 0.0000 11395.5651 7016.7533 32631.1342 291.7692 25614.3809 32690.0510 294.7381 PRESSURE: 429500 0 0 0 0 0 0 0 0 0 GPRESSURE: 429500 0 0 0 0 0 0 0 0 0 PRESSAVG: 429500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429500 0 0 0 0 0 0 0 0 0 ENERGY: 429500 3671.0999 6014.7267 5162.2258 1230.7311 -47.2997 -1796.7001 0.0000 11391.2884 7111.8445 32737.9166 295.7233 25626.0721 32797.6813 294.7969 PRESSURE: 429600 0 0 0 0 0 0 0 0 0 GPRESSURE: 429600 0 0 0 0 0 0 0 0 0 PRESSAVG: 429600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429600 0 0 0 0 0 0 0 0 0 ENERGY: 429600 3786.2573 5934.9351 5166.6855 1217.7367 -49.1822 -1755.9150 0.0000 11388.5274 7091.9842 32781.0291 294.8974 25689.0449 32843.5672 295.2607 PRESSURE: 429700 0 0 0 0 0 0 0 0 0 GPRESSURE: 429700 0 0 0 0 0 0 0 0 0 PRESSAVG: 429700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429700 0 0 0 0 0 0 0 0 0 ENERGY: 429700 3758.4852 6049.2791 5143.2737 1205.8616 -49.0013 -1801.0311 0.0000 11396.2064 7096.6627 32799.7363 295.0920 25703.0736 32861.2879 296.2280 PRESSURE: 429800 0 0 0 0 0 0 0 0 0 GPRESSURE: 429800 0 0 0 0 0 0 0 0 0 PRESSAVG: 429800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429800 0 0 0 0 0 0 0 0 0 ENERGY: 429800 3701.2471 6146.4953 5166.2457 1233.7008 -47.8786 -1824.8323 0.0000 11396.3674 7058.7330 32830.0784 293.5148 25771.3454 32889.1138 296.4381 PRESSURE: 429900 0 0 0 0 0 0 0 0 0 GPRESSURE: 429900 0 0 0 0 0 0 0 0 0 PRESSAVG: 429900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429900 0 0 0 0 0 0 0 0 0 ENERGY: 429900 3714.9146 6019.2520 5163.1575 1202.2963 -47.5618 -1749.4789 0.0000 11385.5188 7132.2220 32820.3204 296.5706 25688.0984 32881.7817 297.4556 PRESSURE: 430000 0 0 0 0 0 0 0 0 0 GPRESSURE: 430000 0 0 0 0 0 0 0 0 0 PRESSAVG: 430000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430000 0 0 0 0 0 0 0 0 0 TIMING: 430000 CPU: 8226.27, 0.0190667/step Wall: 8264.38, 0.0191328/step, 0.382656 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430000 3746.1526 6087.1831 5176.0346 1229.5768 -51.5846 -1825.1334 0.0000 11381.6465 7114.1764 32858.0521 295.8202 25743.8757 32920.3195 297.4171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 430100 0 0 0 0 0 0 0 0 0 GPRESSURE: 430100 0 0 0 0 0 0 0 0 0 PRESSAVG: 430100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430100 0 0 0 0 0 0 0 0 0 ENERGY: 430100 3727.3114 6035.9030 5168.7975 1225.1904 -51.5926 -1819.7143 0.0000 11376.8333 7219.5680 32882.2967 300.2026 25662.7287 32945.9675 298.8601 PRESSURE: 430200 0 0 0 0 0 0 0 0 0 GPRESSURE: 430200 0 0 0 0 0 0 0 0 0 PRESSAVG: 430200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430200 0 0 0 0 0 0 0 0 0 ENERGY: 430200 3687.6148 6042.6987 5123.1485 1236.0319 -49.3712 -1712.9616 0.0000 11378.8129 7194.1271 32900.1013 299.1447 25705.9742 32954.3404 298.4138 PRESSURE: 430300 0 0 0 0 0 0 0 0 0 GPRESSURE: 430300 0 0 0 0 0 0 0 0 0 PRESSAVG: 430300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430300 0 0 0 0 0 0 0 0 0 ENERGY: 430300 3683.4880 6098.0848 5149.3341 1220.8455 -48.7900 -1746.9678 0.0000 11383.2384 7206.9035 32946.1365 299.6760 25739.2330 33006.9164 300.0933 PRESSURE: 430400 0 0 0 0 0 0 0 0 0 GPRESSURE: 430400 0 0 0 0 0 0 0 0 0 PRESSAVG: 430400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430400 0 0 0 0 0 0 0 0 0 ENERGY: 430400 3730.7120 5957.9495 5179.2960 1255.3422 -48.8161 -1775.3059 0.0000 11385.0956 7208.6531 32892.9265 299.7487 25684.2734 32957.0893 298.7984 PRESSURE: 430500 0 0 0 0 0 0 0 0 0 GPRESSURE: 430500 0 0 0 0 0 0 0 0 0 PRESSAVG: 430500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430500 0 0 0 0 0 0 0 0 0 ENERGY: 430500 3764.5281 6118.1207 5168.3321 1224.6022 -48.3857 -1821.2581 0.0000 11396.4559 7158.1949 32960.5900 297.6506 25802.3951 33014.0003 298.6526 PRESSURE: 430600 0 0 0 0 0 0 0 0 0 GPRESSURE: 430600 0 0 0 0 0 0 0 0 0 PRESSAVG: 430600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430600 0 0 0 0 0 0 0 0 0 ENERGY: 430600 3805.0798 6046.2726 5115.0762 1220.5087 -47.2491 -1799.8037 0.0000 11384.8580 7108.0351 32832.7775 295.5649 25724.7425 32890.4516 300.0305 PRESSURE: 430700 0 0 0 0 0 0 0 0 0 GPRESSURE: 430700 0 0 0 0 0 0 0 0 0 PRESSAVG: 430700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430700 0 0 0 0 0 0 0 0 0 ENERGY: 430700 3774.9999 5953.0887 5117.7502 1269.6335 -49.8937 -1797.1030 0.0000 11376.5094 7207.9543 32852.9394 299.7197 25644.9851 32914.6262 298.5120 PRESSURE: 430800 0 0 0 0 0 0 0 0 0 GPRESSURE: 430800 0 0 0 0 0 0 0 0 0 PRESSAVG: 430800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430800 0 0 0 0 0 0 0 0 0 ENERGY: 430800 3732.7595 6060.1025 5136.9752 1210.8664 -48.1968 -1783.6206 0.0000 11379.9427 7211.8710 32900.6999 299.8825 25688.8288 32965.5415 298.4901 PRESSURE: 430900 0 0 0 0 0 0 0 0 0 GPRESSURE: 430900 0 0 0 0 0 0 0 0 0 PRESSAVG: 430900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430900 0 0 0 0 0 0 0 0 0 ENERGY: 430900 3741.9492 5946.0812 5115.3896 1237.2019 -46.8911 -1741.6556 0.0000 11383.9503 7255.0424 32891.0679 301.6777 25636.0255 32951.8838 298.7323 PRESSURE: 431000 0 0 0 0 0 0 0 0 0 GPRESSURE: 431000 0 0 0 0 0 0 0 0 0 PRESSAVG: 431000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431000 0 0 0 0 0 0 0 0 0 TIMING: 431000 CPU: 8245.36, 0.0190912/step Wall: 8283.55, 0.0191676/step, 0.378028 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 431000 3725.6223 6006.5245 5142.0478 1237.1634 -47.2194 -1772.7697 0.0000 11379.7036 7312.6296 32983.7021 304.0723 25671.0726 33047.4680 300.8675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 431000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 431000 WRITING COORDINATES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431100 0 0 0 0 0 0 0 0 0 GPRESSURE: 431100 0 0 0 0 0 0 0 0 0 PRESSAVG: 431100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431100 0 0 0 0 0 0 0 0 0 ENERGY: 431100 3784.1777 6016.6271 5168.5215 1201.0377 -48.9635 -1812.5101 0.0000 11374.8272 7253.8566 32937.5741 301.6284 25683.7175 33002.9812 301.2637 PRESSURE: 431200 0 0 0 0 0 0 0 0 0 GPRESSURE: 431200 0 0 0 0 0 0 0 0 0 PRESSAVG: 431200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431200 0 0 0 0 0 0 0 0 0 ENERGY: 431200 3728.9928 6093.4841 5107.0523 1257.1045 -48.3299 -1783.4477 0.0000 11376.4597 7226.2164 32957.5322 300.4791 25731.3158 33022.8922 299.6295 PRESSURE: 431300 0 0 0 0 0 0 0 0 0 GPRESSURE: 431300 0 0 0 0 0 0 0 0 0 PRESSAVG: 431300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431300 0 0 0 0 0 0 0 0 0 ENERGY: 431300 3799.0908 6119.7027 5137.6964 1201.2693 -47.2780 -1797.0499 0.0000 11382.6292 7190.2011 32986.2616 298.9815 25796.0605 33044.5289 301.7412 PRESSURE: 431400 0 0 0 0 0 0 0 0 0 GPRESSURE: 431400 0 0 0 0 0 0 0 0 0 PRESSAVG: 431400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431400 0 0 0 0 0 0 0 0 0 ENERGY: 431400 3706.0497 6096.9460 5160.5957 1241.8291 -47.0837 -1746.4728 0.0000 11397.3627 7235.1843 33044.4110 300.8520 25809.2267 33107.7113 300.9355 PRESSURE: 431500 0 0 0 0 0 0 0 0 0 GPRESSURE: 431500 0 0 0 0 0 0 0 0 0 PRESSAVG: 431500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431500 0 0 0 0 0 0 0 0 0 ENERGY: 431500 3787.9231 6101.5983 5192.2791 1210.4272 -47.5608 -1784.0579 0.0000 11400.7853 7210.5005 33071.8948 299.8256 25861.3943 33137.7339 301.8624 PRESSURE: 431600 0 0 0 0 0 0 0 0 0 GPRESSURE: 431600 0 0 0 0 0 0 0 0 0 PRESSAVG: 431600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431600 0 0 0 0 0 0 0 0 0 ENERGY: 431600 3723.1006 6148.1139 5150.4677 1172.5008 -47.2151 -1822.3293 0.0000 11405.8553 7172.9697 32903.4635 298.2650 25730.4939 32970.7083 300.0446 PRESSURE: 431700 0 0 0 0 0 0 0 0 0 GPRESSURE: 431700 0 0 0 0 0 0 0 0 0 PRESSAVG: 431700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431700 0 0 0 0 0 0 0 0 0 ENERGY: 431700 3746.9381 6142.8204 5139.3731 1250.2367 -46.7076 -1844.3118 0.0000 11402.4812 7201.0551 32991.8853 299.4328 25790.8302 33055.1864 300.3362 PRESSURE: 431800 0 0 0 0 0 0 0 0 0 GPRESSURE: 431800 0 0 0 0 0 0 0 0 0 PRESSAVG: 431800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431800 0 0 0 0 0 0 0 0 0 ENERGY: 431800 3771.3573 6103.3889 5135.5579 1205.9397 -45.4283 -1787.1961 0.0000 11403.5411 7262.2048 33049.3652 301.9755 25787.1604 33108.6329 301.2987 PRESSURE: 431900 0 0 0 0 0 0 0 0 0 GPRESSURE: 431900 0 0 0 0 0 0 0 0 0 PRESSAVG: 431900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431900 0 0 0 0 0 0 0 0 0 ENERGY: 431900 3760.1074 6014.4711 5192.5370 1247.7368 -46.5191 -1781.7261 0.0000 11407.3149 7313.3250 33107.2470 304.1012 25793.9220 33163.6773 302.6632 PRESSURE: 432000 0 0 0 0 0 0 0 0 0 GPRESSURE: 432000 0 0 0 0 0 0 0 0 0 PRESSAVG: 432000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432000 0 0 0 0 0 0 0 0 0 TIMING: 432000 CPU: 8264.48, 0.0191188/step Wall: 8302.77, 0.0192253/step, 0.373825 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 432000 3739.5162 6053.4901 5241.2701 1252.2035 -48.5628 -1801.3540 0.0000 11401.1899 7291.1922 33128.9452 303.1809 25837.7530 33193.4422 302.1188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 432000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 432000 WRITING COORDINATES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 432100 0 0 0 0 0 0 0 0 0 GPRESSURE: 432100 0 0 0 0 0 0 0 0 0 PRESSAVG: 432100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432100 0 0 0 0 0 0 0 0 0 ENERGY: 432100 3817.1133 6077.4759 5154.8638 1219.4216 -47.6991 -1824.8554 0.0000 11389.2651 7332.7885 33118.3737 304.9105 25785.5852 33182.1597 303.7029 PRESSURE: 432200 0 0 0 0 0 0 0 0 0 GPRESSURE: 432200 0 0 0 0 0 0 0 0 0 PRESSAVG: 432200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432200 0 0 0 0 0 0 0 0 0 ENERGY: 432200 3812.9150 6067.4017 5169.5884 1261.2394 -47.5139 -1792.7515 0.0000 11380.9470 7220.8740 33072.7000 300.2569 25851.8260 33134.9596 302.4779 LDB: ============= START OF LOAD BALANCING ============== 8308.64 LDB: ============== END OF LOAD BALANCING =============== 8308.65 LDB: =============== DONE WITH MIGRATION ================ 8308.65 PRESSURE: 432300 0 0 0 0 0 0 0 0 0 GPRESSURE: 432300 0 0 0 0 0 0 0 0 0 PRESSAVG: 432300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432300 0 0 0 0 0 0 0 0 0 ENERGY: 432300 3784.6270 6049.6805 5185.7869 1205.7742 -46.9128 -1803.9920 0.0000 11386.3004 7318.2517 33079.5159 304.3060 25761.2642 33146.0171 302.2609 LDB: ============= START OF LOAD BALANCING ============== 8310.58 LDB: ============== END OF LOAD BALANCING =============== 8310.58 LDB: =============== DONE WITH MIGRATION ================ 8310.58 PRESSURE: 432400 0 0 0 0 0 0 0 0 0 GPRESSURE: 432400 0 0 0 0 0 0 0 0 0 PRESSAVG: 432400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432400 0 0 0 0 0 0 0 0 0 ENERGY: 432400 3725.7552 6112.3110 5135.8885 1243.0930 -46.0023 -1770.0212 0.0000 11387.2346 7179.1753 32967.4340 298.5230 25788.2587 33033.6797 301.0035 PRESSURE: 432500 0 0 0 0 0 0 0 0 0 GPRESSURE: 432500 0 0 0 0 0 0 0 0 0 PRESSAVG: 432500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432500 0 0 0 0 0 0 0 0 0 ENERGY: 432500 3670.8723 6122.7604 5174.8154 1211.8840 -45.5233 -1743.9450 0.0000 11391.4234 7232.3614 33014.6485 300.7346 25782.2871 33080.6612 300.6737 PRESSURE: 432600 0 0 0 0 0 0 0 0 0 GPRESSURE: 432600 0 0 0 0 0 0 0 0 0 PRESSAVG: 432600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432600 0 0 0 0 0 0 0 0 0 ENERGY: 432600 3775.0147 6130.0942 5125.8004 1200.9561 -45.6451 -1797.6728 0.0000 11396.1559 7241.0834 33025.7868 301.0972 25784.7035 33084.7650 301.1520 PRESSURE: 432700 0 0 0 0 0 0 0 0 0 GPRESSURE: 432700 0 0 0 0 0 0 0 0 0 PRESSAVG: 432700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432700 0 0 0 0 0 0 0 0 0 ENERGY: 432700 3770.4558 6033.6883 5134.2531 1256.4331 -47.6017 -1769.3413 0.0000 11397.4054 7219.8091 32995.1018 300.2126 25775.2927 33057.2554 301.2591 PRESSURE: 432800 0 0 0 0 0 0 0 0 0 GPRESSURE: 432800 0 0 0 0 0 0 0 0 0 PRESSAVG: 432800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432800 0 0 0 0 0 0 0 0 0 ENERGY: 432800 3743.8254 6137.9327 5155.0677 1221.3127 -47.4537 -1774.5859 0.0000 11397.3256 7143.5838 32977.0083 297.0430 25833.4245 33036.7110 299.6138 PRESSURE: 432900 0 0 0 0 0 0 0 0 0 GPRESSURE: 432900 0 0 0 0 0 0 0 0 0 PRESSAVG: 432900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432900 0 0 0 0 0 0 0 0 0 ENERGY: 432900 3689.5520 6126.2749 5131.7477 1213.0560 -48.4581 -1770.4622 0.0000 11392.5253 7263.3745 32997.6101 302.0242 25734.2356 33065.0956 301.3037 PRESSURE: 433000 0 0 0 0 0 0 0 0 0 GPRESSURE: 433000 0 0 0 0 0 0 0 0 0 PRESSAVG: 433000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433000 0 0 0 0 0 0 0 0 0 TIMING: 433000 CPU: 8283.56, 0.0190797/step Wall: 8321.92, 0.0191513/step, 0.367066 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 433000 3704.5292 6114.9572 5102.1784 1254.1361 -48.4010 -1753.9753 0.0000 11388.5191 7180.0820 32942.0257 298.5607 25761.9437 33003.9457 301.1041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 433000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 433000 WRITING COORDINATES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 433100 0 0 0 0 0 0 0 0 0 GPRESSURE: 433100 0 0 0 0 0 0 0 0 0 PRESSAVG: 433100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433100 0 0 0 0 0 0 0 0 0 ENERGY: 433100 3794.4731 5958.2742 5160.8397 1255.5911 -50.4522 -1792.8924 0.0000 11385.5071 7148.1202 32859.4607 297.2317 25711.3406 32920.8417 298.7496 PRESSURE: 433200 0 0 0 0 0 0 0 0 0 GPRESSURE: 433200 0 0 0 0 0 0 0 0 0 PRESSAVG: 433200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433200 0 0 0 0 0 0 0 0 0 ENERGY: 433200 3703.3384 6029.7524 5113.8196 1209.5477 -49.0835 -1752.5863 0.0000 11377.4745 7242.6835 32874.9463 301.1638 25632.2628 32937.0772 299.2348 PRESSURE: 433300 0 0 0 0 0 0 0 0 0 GPRESSURE: 433300 0 0 0 0 0 0 0 0 0 PRESSAVG: 433300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433300 0 0 0 0 0 0 0 0 0 ENERGY: 433300 3821.3993 6007.0621 5099.3205 1211.4000 -49.7521 -1807.9703 0.0000 11377.0567 7227.2497 32885.7660 300.5220 25658.5163 32947.4420 299.1442 PRESSURE: 433400 0 0 0 0 0 0 0 0 0 GPRESSURE: 433400 0 0 0 0 0 0 0 0 0 PRESSAVG: 433400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433400 0 0 0 0 0 0 0 0 0 ENERGY: 433400 3728.4060 6132.9517 5172.1996 1214.4121 -49.8382 -1826.6773 0.0000 11377.9264 7148.9694 32898.3497 297.2670 25749.3803 32957.1553 298.4978 PRESSURE: 433500 0 0 0 0 0 0 0 0 0 GPRESSURE: 433500 0 0 0 0 0 0 0 0 0 PRESSAVG: 433500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433500 0 0 0 0 0 0 0 0 0 ENERGY: 433500 3764.1418 6125.5274 5169.4100 1220.7138 -50.8779 -1835.2822 0.0000 11372.0859 7205.7809 32971.4998 299.6293 25765.7189 33035.3897 300.1225 PRESSURE: 433600 0 0 0 0 0 0 0 0 0 GPRESSURE: 433600 0 0 0 0 0 0 0 0 0 PRESSAVG: 433600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433600 0 0 0 0 0 0 0 0 0 ENERGY: 433600 3777.8279 5998.1364 5185.4384 1244.8125 -49.3803 -1794.1656 0.0000 11379.3986 7201.5586 32943.6266 299.4537 25742.0680 33000.8716 300.5367 PRESSURE: 433700 0 0 0 0 0 0 0 0 0 GPRESSURE: 433700 0 0 0 0 0 0 0 0 0 PRESSAVG: 433700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433700 0 0 0 0 0 0 0 0 0 ENERGY: 433700 3797.8130 5965.8770 5163.2287 1251.4956 -48.1423 -1854.2597 0.0000 11397.2073 7296.9068 32970.1264 303.4185 25673.2196 33028.9667 300.2607 PRESSURE: 433800 0 0 0 0 0 0 0 0 0 GPRESSURE: 433800 0 0 0 0 0 0 0 0 0 PRESSAVG: 433800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433800 0 0 0 0 0 0 0 0 0 ENERGY: 433800 3736.7382 6162.9020 5161.7946 1246.0686 -48.0419 -1822.8713 0.0000 11403.7905 7112.2519 32952.6326 295.7402 25840.3806 33016.3853 299.4059 PRESSURE: 433900 0 0 0 0 0 0 0 0 0 GPRESSURE: 433900 0 0 0 0 0 0 0 0 0 PRESSAVG: 433900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433900 0 0 0 0 0 0 0 0 0 ENERGY: 433900 3721.9738 6183.5996 5180.7628 1203.9695 -46.7655 -1907.3456 0.0000 11407.8200 7225.5375 32969.5522 300.4508 25744.0147 33036.3240 302.0813 PRESSURE: 434000 0 0 0 0 0 0 0 0 0 GPRESSURE: 434000 0 0 0 0 0 0 0 0 0 PRESSAVG: 434000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434000 0 0 0 0 0 0 0 0 0 TIMING: 434000 CPU: 8302.69, 0.0191312/step Wall: 8341.13, 0.0192034/step, 0.36273 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 434000 3742.2467 6062.6835 5132.1843 1243.5079 -45.3542 -1837.9912 0.0000 11406.0441 7233.2164 32936.5374 300.7701 25703.3210 32996.0231 299.7776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 434000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 434000 WRITING COORDINATES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 434100 0 0 0 0 0 0 0 0 0 GPRESSURE: 434100 0 0 0 0 0 0 0 0 0 PRESSAVG: 434100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434100 0 0 0 0 0 0 0 0 0 ENERGY: 434100 3823.7510 6113.2726 5143.2109 1203.2745 -46.1607 -1819.5976 0.0000 11398.3949 7229.9260 33046.0715 300.6333 25816.1455 33114.3343 301.1413 PRESSURE: 434200 0 0 0 0 0 0 0 0 0 GPRESSURE: 434200 0 0 0 0 0 0 0 0 0 PRESSAVG: 434200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434200 0 0 0 0 0 0 0 0 0 ENERGY: 434200 3792.4916 6040.2293 5150.2399 1226.8031 -45.3091 -1807.2576 0.0000 11385.5148 7263.7978 33006.5097 302.0418 25742.7119 33076.0177 302.7395 PRESSURE: 434300 0 0 0 0 0 0 0 0 0 GPRESSURE: 434300 0 0 0 0 0 0 0 0 0 PRESSAVG: 434300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434300 0 0 0 0 0 0 0 0 0 ENERGY: 434300 3703.7195 6069.4231 5180.0565 1250.4156 -44.0659 -1821.6711 0.0000 11385.0008 7256.8976 32979.7760 301.7548 25722.8784 33045.4728 302.4299 PRESSURE: 434400 0 0 0 0 0 0 0 0 0 GPRESSURE: 434400 0 0 0 0 0 0 0 0 0 PRESSAVG: 434400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434400 0 0 0 0 0 0 0 0 0 ENERGY: 434400 3795.6114 6180.7665 5188.0357 1182.1747 -46.0661 -1880.1045 0.0000 11380.8362 7205.6318 33006.8857 299.6231 25801.2539 33071.8673 300.8758 PRESSURE: 434500 0 0 0 0 0 0 0 0 0 GPRESSURE: 434500 0 0 0 0 0 0 0 0 0 PRESSAVG: 434500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434500 0 0 0 0 0 0 0 0 0 ENERGY: 434500 3758.7151 6102.2405 5200.7209 1233.7578 -46.5692 -1768.8257 0.0000 11385.2160 7264.5564 33129.8119 302.0733 25865.2555 33190.8014 302.4245 PRESSURE: 434600 0 0 0 0 0 0 0 0 0 GPRESSURE: 434600 0 0 0 0 0 0 0 0 0 PRESSAVG: 434600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434600 0 0 0 0 0 0 0 0 0 ENERGY: 434600 3822.4785 6128.4156 5199.4522 1247.2135 -45.7803 -1808.3813 0.0000 11385.1442 7269.0711 33197.6134 302.2610 25928.5423 33262.6177 303.7183 PRESSURE: 434700 0 0 0 0 0 0 0 0 0 GPRESSURE: 434700 0 0 0 0 0 0 0 0 0 PRESSAVG: 434700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434700 0 0 0 0 0 0 0 0 0 ENERGY: 434700 3760.6747 6061.4461 5177.6338 1225.3211 -46.8368 -1798.0901 0.0000 11381.8716 7282.5723 33044.5927 302.8224 25762.0204 33112.5850 303.5091 PRESSURE: 434800 0 0 0 0 0 0 0 0 0 GPRESSURE: 434800 0 0 0 0 0 0 0 0 0 PRESSAVG: 434800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434800 0 0 0 0 0 0 0 0 0 ENERGY: 434800 3758.2029 6186.6686 5181.2899 1247.0657 -47.6773 -1815.4061 0.0000 11384.3816 7186.3203 33080.8456 298.8201 25894.5253 33142.4498 302.1811 PRESSURE: 434900 0 0 0 0 0 0 0 0 0 GPRESSURE: 434900 0 0 0 0 0 0 0 0 0 PRESSAVG: 434900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434900 0 0 0 0 0 0 0 0 0 ENERGY: 434900 3808.8460 6124.7240 5148.9798 1207.4639 -47.6154 -1811.6407 0.0000 11378.3984 7287.5703 33096.7264 303.0303 25809.1561 33157.0398 302.2186 PRESSURE: 435000 0 0 0 0 0 0 0 0 0 GPRESSURE: 435000 0 0 0 0 0 0 0 0 0 PRESSAVG: 435000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435000 0 0 0 0 0 0 0 0 0 TIMING: 435000 CPU: 8321.79, 0.0191018/step Wall: 8360.34, 0.019215/step, 0.357613 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 435000 3840.7030 5996.4836 5191.8318 1219.3330 -47.8987 -1785.6211 0.0000 11373.4310 7308.9055 33097.1680 303.9174 25788.2625 33162.5748 303.6254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 435100 0 0 0 0 0 0 0 0 0 GPRESSURE: 435100 0 0 0 0 0 0 0 0 0 PRESSAVG: 435100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435100 0 0 0 0 0 0 0 0 0 ENERGY: 435100 3775.9178 6010.8633 5200.0559 1246.6812 -46.3420 -1743.9263 0.0000 11370.2762 7200.1805 33013.7066 299.3964 25813.5261 33075.6946 302.0263 PRESSURE: 435200 0 0 0 0 0 0 0 0 0 GPRESSURE: 435200 0 0 0 0 0 0 0 0 0 PRESSAVG: 435200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435200 0 0 0 0 0 0 0 0 0 ENERGY: 435200 3739.8003 6039.9794 5145.3385 1226.5075 -48.8409 -1815.8596 0.0000 11379.8012 7260.1488 32926.8752 301.8900 25666.7263 32991.8472 300.2117 PRESSURE: 435300 0 0 0 0 0 0 0 0 0 GPRESSURE: 435300 0 0 0 0 0 0 0 0 0 PRESSAVG: 435300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435300 0 0 0 0 0 0 0 0 0 ENERGY: 435300 3737.6181 5954.3717 5218.0457 1237.3888 -47.1179 -1782.8550 0.0000 11386.9277 7315.6272 33020.0064 304.1969 25704.3791 33086.5563 300.3518 PRESSURE: 435400 0 0 0 0 0 0 0 0 0 GPRESSURE: 435400 0 0 0 0 0 0 0 0 0 PRESSAVG: 435400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435400 0 0 0 0 0 0 0 0 0 ENERGY: 435400 3802.1784 6056.5098 5156.4907 1256.5577 -49.8068 -1823.9377 0.0000 11382.8103 7211.5376 32992.3401 299.8687 25780.8026 33061.9574 301.9652 PRESSURE: 435500 0 0 0 0 0 0 0 0 0 GPRESSURE: 435500 0 0 0 0 0 0 0 0 0 PRESSAVG: 435500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435500 0 0 0 0 0 0 0 0 0 ENERGY: 435500 3771.9126 6022.2909 5168.7479 1259.3421 -48.7068 -1773.1393 0.0000 11379.8995 7243.1408 33023.4878 301.1828 25780.3470 33090.3129 300.3443 PRESSURE: 435600 0 0 0 0 0 0 0 0 0 GPRESSURE: 435600 0 0 0 0 0 0 0 0 0 PRESSAVG: 435600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435600 0 0 0 0 0 0 0 0 0 ENERGY: 435600 3760.0180 6074.4195 5199.6196 1192.8724 -46.9182 -1796.7617 0.0000 11387.0050 7279.3400 33049.5946 302.6880 25770.2546 33110.7478 302.3464 PRESSURE: 435700 0 0 0 0 0 0 0 0 0 GPRESSURE: 435700 0 0 0 0 0 0 0 0 0 PRESSAVG: 435700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435700 0 0 0 0 0 0 0 0 0 ENERGY: 435700 3746.9985 6024.1482 5201.8427 1216.4133 -47.8563 -1757.4030 0.0000 11377.3637 7221.4222 32982.9294 300.2797 25761.5072 33045.1166 300.3585 PRESSURE: 435800 0 0 0 0 0 0 0 0 0 GPRESSURE: 435800 0 0 0 0 0 0 0 0 0 PRESSAVG: 435800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435800 0 0 0 0 0 0 0 0 0 ENERGY: 435800 3798.8830 6068.4727 5132.3793 1180.0719 -47.6087 -1739.8523 0.0000 11381.7742 7164.7474 32938.8674 297.9231 25774.1200 32993.9609 300.1721 PRESSURE: 435900 0 0 0 0 0 0 0 0 0 GPRESSURE: 435900 0 0 0 0 0 0 0 0 0 PRESSAVG: 435900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435900 0 0 0 0 0 0 0 0 0 ENERGY: 435900 3764.0405 6058.5472 5138.3775 1211.2521 -45.6046 -1814.2525 0.0000 11385.5956 7246.7052 32944.6610 301.3310 25697.9558 33005.8010 300.6124 PRESSURE: 436000 0 0 0 0 0 0 0 0 0 GPRESSURE: 436000 0 0 0 0 0 0 0 0 0 PRESSAVG: 436000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436000 0 0 0 0 0 0 0 0 0 TIMING: 436000 CPU: 8340.89, 0.0190999/step Wall: 8379.52, 0.0191803/step, 0.35164 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 436000 3718.3666 6082.2136 5141.1927 1245.4046 -48.8659 -1758.1043 0.0000 11383.3034 7144.1628 32907.6736 297.0671 25763.5108 32967.3893 299.9530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 436000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 436000 WRITING COORDINATES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 436100 0 0 0 0 0 0 0 0 0 GPRESSURE: 436100 0 0 0 0 0 0 0 0 0 PRESSAVG: 436100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436100 0 0 0 0 0 0 0 0 0 ENERGY: 436100 3761.6761 6026.8063 5148.2371 1224.3671 -47.2217 -1794.1466 0.0000 11382.5725 7244.4877 32946.7786 301.2388 25702.2909 33008.5142 300.5157 PRESSURE: 436200 0 0 0 0 0 0 0 0 0 GPRESSURE: 436200 0 0 0 0 0 0 0 0 0 PRESSAVG: 436200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436200 0 0 0 0 0 0 0 0 0 ENERGY: 436200 3724.0270 6008.3240 5177.0920 1216.5031 -46.9473 -1819.5588 0.0000 11380.6246 7119.7546 32759.8192 296.0522 25640.0646 32827.7533 298.3409 LDB: ============= START OF LOAD BALANCING ============== 8385.41 LDB: ============== END OF LOAD BALANCING =============== 8385.42 LDB: =============== DONE WITH MIGRATION ================ 8385.42 PRESSURE: 436300 0 0 0 0 0 0 0 0 0 GPRESSURE: 436300 0 0 0 0 0 0 0 0 0 PRESSAVG: 436300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436300 0 0 0 0 0 0 0 0 0 ENERGY: 436300 3737.5571 5995.8306 5166.6726 1258.8761 -48.3658 -1784.2450 0.0000 11370.4399 7217.0865 32913.8519 300.0994 25696.7654 32972.1937 298.2894 LDB: ============= START OF LOAD BALANCING ============== 8387.35 LDB: ============== END OF LOAD BALANCING =============== 8387.35 LDB: =============== DONE WITH MIGRATION ================ 8387.35 PRESSURE: 436400 0 0 0 0 0 0 0 0 0 GPRESSURE: 436400 0 0 0 0 0 0 0 0 0 PRESSAVG: 436400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436400 0 0 0 0 0 0 0 0 0 ENERGY: 436400 3734.6324 6086.6632 5079.4003 1201.9488 -47.0672 -1777.3535 0.0000 11371.9307 7234.7164 32884.8710 300.8325 25650.1547 32949.8014 299.4014 PRESSURE: 436500 0 0 0 0 0 0 0 0 0 GPRESSURE: 436500 0 0 0 0 0 0 0 0 0 PRESSAVG: 436500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436500 0 0 0 0 0 0 0 0 0 ENERGY: 436500 3737.3779 6096.9393 5150.2819 1266.5425 -45.3113 -1799.9827 0.0000 11380.7666 7210.0089 32996.6231 299.8051 25786.6142 33058.1478 300.0166 PRESSURE: 436600 0 0 0 0 0 0 0 0 0 GPRESSURE: 436600 0 0 0 0 0 0 0 0 0 PRESSAVG: 436600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436600 0 0 0 0 0 0 0 0 0 ENERGY: 436600 3822.2307 6048.3621 5110.6637 1247.0051 -47.4093 -1783.5690 0.0000 11389.8535 7201.0037 32988.1405 299.4307 25787.1368 33041.3523 300.5614 PRESSURE: 436700 0 0 0 0 0 0 0 0 0 GPRESSURE: 436700 0 0 0 0 0 0 0 0 0 PRESSAVG: 436700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436700 0 0 0 0 0 0 0 0 0 ENERGY: 436700 3692.4897 6101.0355 5104.0029 1237.9602 -48.7121 -1810.0594 0.0000 11391.5226 7233.7405 32901.9798 300.7919 25668.2394 32965.1234 300.3990 PRESSURE: 436800 0 0 0 0 0 0 0 0 0 GPRESSURE: 436800 0 0 0 0 0 0 0 0 0 PRESSAVG: 436800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436800 0 0 0 0 0 0 0 0 0 ENERGY: 436800 3771.8280 6105.3001 5133.3636 1190.9515 -46.7991 -1778.8116 0.0000 11398.5433 7191.3487 32965.7244 299.0292 25774.3757 33027.1010 299.3682 PRESSURE: 436900 0 0 0 0 0 0 0 0 0 GPRESSURE: 436900 0 0 0 0 0 0 0 0 0 PRESSAVG: 436900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436900 0 0 0 0 0 0 0 0 0 ENERGY: 436900 3761.5074 6027.2085 5129.5531 1250.1349 -47.6473 -1807.6191 0.0000 11391.5789 7280.9167 32985.6331 302.7536 25704.7164 33048.4433 300.2198 PRESSURE: 437000 0 0 0 0 0 0 0 0 0 GPRESSURE: 437000 0 0 0 0 0 0 0 0 0 PRESSAVG: 437000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437000 0 0 0 0 0 0 0 0 0 TIMING: 437000 CPU: 8360.03, 0.019142/step Wall: 8398.74, 0.0192143/step, 0.346925 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 437000 3624.7195 6206.6404 5166.3220 1224.5600 -46.7727 -1824.1722 0.0000 11391.7227 7272.5063 33015.5261 302.4039 25743.0198 33079.5519 300.7166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 437000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 437000 WRITING COORDINATES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 437100 0 0 0 0 0 0 0 0 0 GPRESSURE: 437100 0 0 0 0 0 0 0 0 0 PRESSAVG: 437100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437100 0 0 0 0 0 0 0 0 0 ENERGY: 437100 3772.6775 6036.8082 5147.8398 1268.8112 -47.9107 -1772.1103 0.0000 11398.7084 7165.0110 32969.8351 297.9340 25804.8241 33036.2715 300.5542 PRESSURE: 437200 0 0 0 0 0 0 0 0 0 GPRESSURE: 437200 0 0 0 0 0 0 0 0 0 PRESSAVG: 437200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437200 0 0 0 0 0 0 0 0 0 ENERGY: 437200 3760.5731 6130.0876 5130.6814 1223.8648 -48.6038 -1773.5055 0.0000 11397.3382 7194.9733 33015.4090 299.1799 25820.4358 33074.7722 300.2017 PRESSURE: 437300 0 0 0 0 0 0 0 0 0 GPRESSURE: 437300 0 0 0 0 0 0 0 0 0 PRESSAVG: 437300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437300 0 0 0 0 0 0 0 0 0 ENERGY: 437300 3824.0648 6061.1413 5177.8156 1251.1749 -47.0063 -1820.1393 0.0000 11395.3941 7170.3789 33012.8240 298.1572 25842.4450 33070.4037 301.7312 PRESSURE: 437400 0 0 0 0 0 0 0 0 0 GPRESSURE: 437400 0 0 0 0 0 0 0 0 0 PRESSAVG: 437400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437400 0 0 0 0 0 0 0 0 0 ENERGY: 437400 3819.1029 6095.4696 5118.6798 1201.9774 -47.6118 -1788.4511 0.0000 11391.5850 7203.3954 32994.1472 299.5301 25790.7518 33055.2382 300.3308 PRESSURE: 437500 0 0 0 0 0 0 0 0 0 GPRESSURE: 437500 0 0 0 0 0 0 0 0 0 PRESSAVG: 437500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437500 0 0 0 0 0 0 0 0 0 ENERGY: 437500 3770.6933 6097.2673 5119.9275 1216.0464 -46.4334 -1840.0703 0.0000 11397.3140 7324.7564 33039.5011 304.5765 25714.7447 33106.8672 301.2794 PRESSURE: 437600 0 0 0 0 0 0 0 0 0 GPRESSURE: 437600 0 0 0 0 0 0 0 0 0 PRESSAVG: 437600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437600 0 0 0 0 0 0 0 0 0 ENERGY: 437600 3679.1881 6141.1529 5151.9862 1224.6823 -47.5875 -1744.5887 0.0000 11399.7558 7218.4586 33023.0478 300.1565 25804.5892 33083.0706 301.7783 PRESSURE: 437700 0 0 0 0 0 0 0 0 0 GPRESSURE: 437700 0 0 0 0 0 0 0 0 0 PRESSAVG: 437700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437700 0 0 0 0 0 0 0 0 0 ENERGY: 437700 3783.3726 5999.3930 5146.7551 1198.6018 -47.2758 -1797.2970 0.0000 11396.6838 7269.0459 32949.2793 302.2600 25680.2334 33010.8205 300.9196 PRESSURE: 437800 0 0 0 0 0 0 0 0 0 GPRESSURE: 437800 0 0 0 0 0 0 0 0 0 PRESSAVG: 437800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437800 0 0 0 0 0 0 0 0 0 ENERGY: 437800 3774.5481 6157.8001 5120.1573 1201.4363 -47.6701 -1785.5401 0.0000 11395.8028 7226.6780 33043.2125 300.4982 25816.5345 33103.2102 301.5719 PRESSURE: 437900 0 0 0 0 0 0 0 0 0 GPRESSURE: 437900 0 0 0 0 0 0 0 0 0 PRESSAVG: 437900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437900 0 0 0 0 0 0 0 0 0 ENERGY: 437900 3695.7913 6089.2362 5109.6780 1241.7694 -47.2388 -1819.8976 0.0000 11389.5510 7341.0700 32999.9595 305.2549 25658.8895 33069.6284 301.6288 PRESSURE: 438000 0 0 0 0 0 0 0 0 0 GPRESSURE: 438000 0 0 0 0 0 0 0 0 0 PRESSAVG: 438000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438000 0 0 0 0 0 0 0 0 0 TIMING: 438000 CPU: 8379.15, 0.0191241/step Wall: 8417.92, 0.0191891/step, 0.34114 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 438000 3779.6509 6078.7067 5103.7465 1239.3070 -47.6561 -1810.2948 0.0000 11390.1336 7249.7348 32983.3286 301.4570 25733.5938 33045.0987 302.4650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 438000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 438000 WRITING COORDINATES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 438100 0 0 0 0 0 0 0 0 0 GPRESSURE: 438100 0 0 0 0 0 0 0 0 0 PRESSAVG: 438100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438100 0 0 0 0 0 0 0 0 0 ENERGY: 438100 3753.4861 6101.3937 5131.2730 1250.5701 -46.6283 -1824.4148 0.0000 11395.5032 7246.7325 33007.9155 301.3322 25761.1830 33065.1347 301.4589 PRESSURE: 438200 0 0 0 0 0 0 0 0 0 GPRESSURE: 438200 0 0 0 0 0 0 0 0 0 PRESSAVG: 438200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438200 0 0 0 0 0 0 0 0 0 ENERGY: 438200 3760.6994 6109.3871 5131.3465 1227.6291 -46.2611 -1814.8391 0.0000 11400.2775 7242.4482 33010.6877 301.1540 25768.2394 33071.2684 300.5613 PRESSURE: 438300 0 0 0 0 0 0 0 0 0 GPRESSURE: 438300 0 0 0 0 0 0 0 0 0 PRESSAVG: 438300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438300 0 0 0 0 0 0 0 0 0 ENERGY: 438300 3769.2218 6139.3711 5153.4287 1217.9174 -47.5051 -1830.7207 0.0000 11401.2965 7219.6918 33022.7015 300.2077 25803.0097 33084.5610 301.8548 PRESSURE: 438400 0 0 0 0 0 0 0 0 0 GPRESSURE: 438400 0 0 0 0 0 0 0 0 0 PRESSAVG: 438400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438400 0 0 0 0 0 0 0 0 0 ENERGY: 438400 3739.6947 6136.9180 5151.0654 1225.9900 -47.4335 -1818.8302 0.0000 11402.1366 7293.1355 33082.6765 303.2617 25789.5409 33147.2525 302.8265 PRESSURE: 438500 0 0 0 0 0 0 0 0 0 GPRESSURE: 438500 0 0 0 0 0 0 0 0 0 PRESSAVG: 438500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438500 0 0 0 0 0 0 0 0 0 ENERGY: 438500 3834.0127 6108.0970 5163.3253 1225.3470 -46.8250 -1831.1495 0.0000 11401.3036 7218.7355 33072.8465 300.1680 25854.1110 33135.1000 301.2375 PRESSURE: 438600 0 0 0 0 0 0 0 0 0 GPRESSURE: 438600 0 0 0 0 0 0 0 0 0 PRESSAVG: 438600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438600 0 0 0 0 0 0 0 0 0 ENERGY: 438600 3780.8476 6138.7403 5127.2903 1218.4563 -43.4575 -1818.8853 0.0000 11393.2138 7219.2853 33015.4908 300.1908 25796.2055 33084.3569 302.5269 PRESSURE: 438700 0 0 0 0 0 0 0 0 0 GPRESSURE: 438700 0 0 0 0 0 0 0 0 0 PRESSAVG: 438700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438700 0 0 0 0 0 0 0 0 0 ENERGY: 438700 3704.9657 6054.1535 5148.5292 1249.9693 -44.7501 -1811.5017 0.0000 11396.4754 7268.9315 32966.7727 302.2552 25697.8413 33036.7203 300.5141 PRESSURE: 438800 0 0 0 0 0 0 0 0 0 GPRESSURE: 438800 0 0 0 0 0 0 0 0 0 PRESSAVG: 438800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438800 0 0 0 0 0 0 0 0 0 ENERGY: 438800 3688.8815 5996.6154 5151.3185 1241.8813 -46.8112 -1789.0956 0.0000 11395.8803 7222.1351 32860.8052 300.3093 25638.6701 32929.3962 299.1192 PRESSURE: 438900 0 0 0 0 0 0 0 0 0 GPRESSURE: 438900 0 0 0 0 0 0 0 0 0 PRESSAVG: 438900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438900 0 0 0 0 0 0 0 0 0 ENERGY: 438900 3739.7394 6072.4885 5104.4071 1248.7236 -48.7068 -1803.3934 0.0000 11400.5389 7158.4474 32872.2447 297.6611 25713.7973 32932.3416 298.6198 PRESSURE: 439000 0 0 0 0 0 0 0 0 0 GPRESSURE: 439000 0 0 0 0 0 0 0 0 0 PRESSAVG: 439000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439000 0 0 0 0 0 0 0 0 0 TIMING: 439000 CPU: 8398.29, 0.0191373/step Wall: 8437.15, 0.0192215/step, 0.336377 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 439000 3710.2263 6082.8121 5169.8624 1214.5792 -47.3698 -1846.0397 0.0000 11407.2434 7137.2620 32828.5759 296.7802 25691.3139 32893.2643 298.0509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 439000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 439000 WRITING COORDINATES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 439100 0 0 0 0 0 0 0 0 0 GPRESSURE: 439100 0 0 0 0 0 0 0 0 0 PRESSAVG: 439100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439100 0 0 0 0 0 0 0 0 0 ENERGY: 439100 3770.5297 6123.1224 5178.1516 1164.4349 -46.9767 -1780.2878 0.0000 11417.8107 7078.6208 32905.4057 294.3418 25826.7849 32970.9686 298.8829 PRESSURE: 439200 0 0 0 0 0 0 0 0 0 GPRESSURE: 439200 0 0 0 0 0 0 0 0 0 PRESSAVG: 439200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439200 0 0 0 0 0 0 0 0 0 ENERGY: 439200 3750.0196 6086.0442 5165.3557 1202.1796 -45.8509 -1809.7845 0.0000 11409.5154 7194.8571 32952.3362 299.1751 25757.4792 33017.9319 299.9029 PRESSURE: 439300 0 0 0 0 0 0 0 0 0 GPRESSURE: 439300 0 0 0 0 0 0 0 0 0 PRESSAVG: 439300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439300 0 0 0 0 0 0 0 0 0 ENERGY: 439300 3751.8917 6013.9576 5112.4731 1229.4835 -46.1810 -1781.7013 0.0000 11400.1436 7278.8140 32958.8811 302.6662 25680.0671 33023.4319 301.2812 PRESSURE: 439400 0 0 0 0 0 0 0 0 0 GPRESSURE: 439400 0 0 0 0 0 0 0 0 0 PRESSAVG: 439400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439400 0 0 0 0 0 0 0 0 0 ENERGY: 439400 3733.8931 6049.5901 5144.5332 1218.1674 -48.2645 -1765.4412 0.0000 11401.8817 7271.8113 33006.1712 302.3750 25734.3599 33068.0442 301.2952 PRESSURE: 439500 0 0 0 0 0 0 0 0 0 GPRESSURE: 439500 0 0 0 0 0 0 0 0 0 PRESSAVG: 439500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439500 0 0 0 0 0 0 0 0 0 ENERGY: 439500 3778.8512 6060.6790 5107.9585 1242.0089 -49.0960 -1802.7053 0.0000 11399.6669 7298.3421 33035.7053 303.4782 25737.3632 33103.0873 301.4916 PRESSURE: 439600 0 0 0 0 0 0 0 0 0 GPRESSURE: 439600 0 0 0 0 0 0 0 0 0 PRESSAVG: 439600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439600 0 0 0 0 0 0 0 0 0 ENERGY: 439600 3838.0188 6083.7210 5162.6218 1221.8150 -48.0001 -1837.6337 0.0000 11396.7231 7243.5136 33060.7794 301.1983 25817.2658 33128.2455 302.0992 PRESSURE: 439700 0 0 0 0 0 0 0 0 0 GPRESSURE: 439700 0 0 0 0 0 0 0 0 0 PRESSAVG: 439700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439700 0 0 0 0 0 0 0 0 0 ENERGY: 439700 3852.0745 6012.4328 5084.1366 1211.4955 -48.1802 -1809.1758 0.0000 11380.1648 7268.3118 32951.2600 302.2295 25682.9482 33015.8650 301.3583 PRESSURE: 439800 0 0 0 0 0 0 0 0 0 GPRESSURE: 439800 0 0 0 0 0 0 0 0 0 PRESSAVG: 439800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439800 0 0 0 0 0 0 0 0 0 ENERGY: 439800 3761.3807 6025.7329 5151.0045 1206.0218 -50.6715 -1778.6961 0.0000 11375.1346 7142.7996 32832.7065 297.0104 25689.9069 32903.2519 299.8416 PRESSURE: 439900 0 0 0 0 0 0 0 0 0 GPRESSURE: 439900 0 0 0 0 0 0 0 0 0 PRESSAVG: 439900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439900 0 0 0 0 0 0 0 0 0 ENERGY: 439900 3681.6553 6039.3842 5111.0980 1224.5967 -48.6938 -1814.2309 0.0000 11377.8374 7225.0351 32796.6820 300.4299 25571.6469 32860.5616 298.7578 PRESSURE: 440000 0 0 0 0 0 0 0 0 0 GPRESSURE: 440000 0 0 0 0 0 0 0 0 0 PRESSAVG: 440000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440000 0 0 0 0 0 0 0 0 0 TIMING: 440000 CPU: 8417.45, 0.0191578/step Wall: 8456.41, 0.0192648/step, 0.331783 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440000 3689.7777 6006.5557 5140.5225 1199.8771 -49.1480 -1798.1888 0.0000 11377.6375 7180.0048 32747.0385 298.5575 25567.0337 32813.6036 296.9103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 440100 0 0 0 0 0 0 0 0 0 GPRESSURE: 440100 0 0 0 0 0 0 0 0 0 PRESSAVG: 440100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440100 0 0 0 0 0 0 0 0 0 ENERGY: 440100 3667.6253 6032.8415 5125.8300 1252.7829 -48.8517 -1750.8943 0.0000 11382.5664 7078.1861 32740.0859 294.3237 25661.8998 32800.8090 295.9924 PRESSURE: 440200 0 0 0 0 0 0 0 0 0 GPRESSURE: 440200 0 0 0 0 0 0 0 0 0 PRESSAVG: 440200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440200 0 0 0 0 0 0 0 0 0 ENERGY: 440200 3786.8577 6152.4422 5148.2589 1182.2149 -49.4770 -1874.4980 0.0000 11386.7031 7142.7022 32875.2040 297.0064 25732.5018 32938.4335 297.9635 LDB: ============= START OF LOAD BALANCING ============== 8462.29 LDB: ============== END OF LOAD BALANCING =============== 8462.29 LDB: =============== DONE WITH MIGRATION ================ 8462.29 PRESSURE: 440300 0 0 0 0 0 0 0 0 0 GPRESSURE: 440300 0 0 0 0 0 0 0 0 0 PRESSAVG: 440300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440300 0 0 0 0 0 0 0 0 0 ENERGY: 440300 3827.3674 6085.9921 5094.1568 1203.6760 -48.5093 -1817.6112 0.0000 11391.2455 7200.0730 32936.3903 299.3920 25736.3173 32995.8357 298.0575 LDB: ============= START OF LOAD BALANCING ============== 8464.22 LDB: ============== END OF LOAD BALANCING =============== 8464.22 LDB: =============== DONE WITH MIGRATION ================ 8464.22 PRESSURE: 440400 0 0 0 0 0 0 0 0 0 GPRESSURE: 440400 0 0 0 0 0 0 0 0 0 PRESSAVG: 440400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440400 0 0 0 0 0 0 0 0 0 ENERGY: 440400 3796.7702 6111.9620 5132.5385 1218.0913 -49.2801 -1770.7969 0.0000 11385.5988 7179.3288 33004.2127 298.5294 25824.8838 33060.7187 301.4252 PRESSURE: 440500 0 0 0 0 0 0 0 0 0 GPRESSURE: 440500 0 0 0 0 0 0 0 0 0 PRESSAVG: 440500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440500 0 0 0 0 0 0 0 0 0 ENERGY: 440500 3820.8121 6114.0351 5118.8308 1227.9637 -50.1835 -1833.9946 0.0000 11375.5572 7222.1661 32995.1869 300.3106 25773.0208 33059.1324 301.7575 PRESSURE: 440600 0 0 0 0 0 0 0 0 0 GPRESSURE: 440600 0 0 0 0 0 0 0 0 0 PRESSAVG: 440600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440600 0 0 0 0 0 0 0 0 0 ENERGY: 440600 3775.5399 5888.5436 5182.0854 1241.9221 -50.8442 -1682.6367 0.0000 11371.3993 7218.7286 32944.7380 300.1677 25726.0094 33009.7235 300.5061 PRESSURE: 440700 0 0 0 0 0 0 0 0 0 GPRESSURE: 440700 0 0 0 0 0 0 0 0 0 PRESSAVG: 440700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440700 0 0 0 0 0 0 0 0 0 ENERGY: 440700 3765.7120 6111.2929 5143.1450 1224.6893 -46.4006 -1838.2699 0.0000 11371.1676 7252.5153 32983.8517 301.5726 25731.3364 33048.3397 300.4137 PRESSURE: 440800 0 0 0 0 0 0 0 0 0 GPRESSURE: 440800 0 0 0 0 0 0 0 0 0 PRESSAVG: 440800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440800 0 0 0 0 0 0 0 0 0 ENERGY: 440800 3738.4534 6086.6746 5128.4862 1178.9612 -47.9198 -1773.4149 0.0000 11378.8958 7272.8506 32962.9870 302.4182 25690.1364 33028.5101 299.9544 PRESSURE: 440900 0 0 0 0 0 0 0 0 0 GPRESSURE: 440900 0 0 0 0 0 0 0 0 0 PRESSAVG: 440900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440900 0 0 0 0 0 0 0 0 0 ENERGY: 440900 3824.7975 5955.8496 5108.9008 1239.7472 -48.0244 -1701.0211 0.0000 11383.8376 7212.4196 32976.5068 299.9054 25764.0872 33034.4959 302.1719 PRESSURE: 441000 0 0 0 0 0 0 0 0 0 GPRESSURE: 441000 0 0 0 0 0 0 0 0 0 PRESSAVG: 441000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441000 0 0 0 0 0 0 0 0 0 TIMING: 441000 CPU: 8436.55, 0.0191042/step Wall: 8475.59, 0.0191804/step, 0.325001 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 441000 3806.5874 6025.3593 5144.7514 1190.1846 -47.7700 -1751.8228 0.0000 11384.6492 7174.6630 32926.6022 298.3354 25751.9392 32987.8156 300.7066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 441000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 441000 WRITING COORDINATES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 441100 0 0 0 0 0 0 0 0 0 GPRESSURE: 441100 0 0 0 0 0 0 0 0 0 PRESSAVG: 441100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441100 0 0 0 0 0 0 0 0 0 ENERGY: 441100 3763.0965 6025.5606 5149.4112 1238.1216 -47.6038 -1782.6403 0.0000 11386.1359 7218.4282 32950.5099 300.1552 25732.0816 33019.7738 299.8511 PRESSURE: 441200 0 0 0 0 0 0 0 0 0 GPRESSURE: 441200 0 0 0 0 0 0 0 0 0 PRESSAVG: 441200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441200 0 0 0 0 0 0 0 0 0 ENERGY: 441200 3736.3423 6080.6588 5147.3658 1243.9568 -50.6622 -1780.0402 0.0000 11380.5106 7232.5365 32990.6684 300.7419 25758.1319 33050.6609 299.9857 PRESSURE: 441300 0 0 0 0 0 0 0 0 0 GPRESSURE: 441300 0 0 0 0 0 0 0 0 0 PRESSAVG: 441300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441300 0 0 0 0 0 0 0 0 0 ENERGY: 441300 3752.8958 6054.7503 5143.8855 1222.1290 -49.0816 -1767.0788 0.0000 11376.6977 7138.4099 32872.6076 296.8279 25734.1977 32938.5584 300.0640 PRESSURE: 441400 0 0 0 0 0 0 0 0 0 GPRESSURE: 441400 0 0 0 0 0 0 0 0 0 PRESSAVG: 441400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441400 0 0 0 0 0 0 0 0 0 ENERGY: 441400 3769.8509 6095.3058 5148.2691 1200.6758 -48.7006 -1777.0496 0.0000 11378.6149 7211.9393 32978.9057 299.8854 25766.9664 33042.1818 299.1952 PRESSURE: 441500 0 0 0 0 0 0 0 0 0 GPRESSURE: 441500 0 0 0 0 0 0 0 0 0 PRESSAVG: 441500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441500 0 0 0 0 0 0 0 0 0 ENERGY: 441500 3682.8547 6080.1650 5123.8519 1253.2962 -48.6255 -1758.6189 0.0000 11383.0160 7229.0825 32945.0218 300.5982 25715.9393 33008.8911 300.4044 PRESSURE: 441600 0 0 0 0 0 0 0 0 0 GPRESSURE: 441600 0 0 0 0 0 0 0 0 0 PRESSAVG: 441600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441600 0 0 0 0 0 0 0 0 0 ENERGY: 441600 3695.0451 6098.1756 5129.5770 1224.8328 -48.5563 -1800.0635 0.0000 11382.8874 7272.1236 32954.0217 302.3880 25681.8982 33017.2064 300.6781 PRESSURE: 441700 0 0 0 0 0 0 0 0 0 GPRESSURE: 441700 0 0 0 0 0 0 0 0 0 PRESSAVG: 441700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441700 0 0 0 0 0 0 0 0 0 ENERGY: 441700 3715.6007 6167.9289 5129.5878 1211.8521 -48.5853 -1821.3634 0.0000 11381.5748 7161.0031 32897.5988 297.7674 25736.5956 32963.0457 299.5251 PRESSURE: 441800 0 0 0 0 0 0 0 0 0 GPRESSURE: 441800 0 0 0 0 0 0 0 0 0 PRESSAVG: 441800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441800 0 0 0 0 0 0 0 0 0 ENERGY: 441800 3733.5182 6093.4279 5131.4780 1203.2942 -48.6519 -1745.3796 0.0000 11374.3291 7160.5618 32902.5778 297.7490 25742.0160 32966.9081 298.5160 PRESSURE: 441900 0 0 0 0 0 0 0 0 0 GPRESSURE: 441900 0 0 0 0 0 0 0 0 0 PRESSAVG: 441900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441900 0 0 0 0 0 0 0 0 0 ENERGY: 441900 3664.0729 6063.9912 5152.6663 1247.9482 -49.5787 -1758.7572 0.0000 11367.9394 7231.0657 32919.3477 300.6807 25688.2820 32976.3022 297.8427 PRESSURE: 442000 0 0 0 0 0 0 0 0 0 GPRESSURE: 442000 0 0 0 0 0 0 0 0 0 PRESSAVG: 442000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442000 0 0 0 0 0 0 0 0 0 TIMING: 442000 CPU: 8455.65, 0.0190955/step Wall: 8494.75, 0.0191618/step, 0.319363 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 442000 3674.2682 6105.5764 5112.7852 1219.7854 -50.8478 -1770.0410 0.0000 11373.2166 7267.7650 32932.5081 302.2067 25664.7430 32996.8769 301.2156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 442000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 442000 WRITING COORDINATES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 442100 0 0 0 0 0 0 0 0 0 GPRESSURE: 442100 0 0 0 0 0 0 0 0 0 PRESSAVG: 442100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442100 0 0 0 0 0 0 0 0 0 ENERGY: 442100 3746.2136 6008.8290 5108.7225 1257.5684 -49.7531 -1739.2135 0.0000 11366.9180 7243.3132 32942.5982 301.1900 25699.2850 33004.9312 301.3380 PRESSURE: 442200 0 0 0 0 0 0 0 0 0 GPRESSURE: 442200 0 0 0 0 0 0 0 0 0 PRESSAVG: 442200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442200 0 0 0 0 0 0 0 0 0 ENERGY: 442200 3824.0206 6039.3822 5118.5018 1202.6494 -48.5769 -1812.0075 0.0000 11363.3642 7206.2732 32893.6071 299.6498 25687.3338 32954.8043 299.9055 PRESSURE: 442300 0 0 0 0 0 0 0 0 0 GPRESSURE: 442300 0 0 0 0 0 0 0 0 0 PRESSAVG: 442300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442300 0 0 0 0 0 0 0 0 0 ENERGY: 442300 3783.5966 6060.7879 5191.9862 1241.2991 -48.4639 -1837.6986 0.0000 11357.0237 7256.0268 33004.5579 301.7186 25748.5311 33065.0420 300.6839 PRESSURE: 442400 0 0 0 0 0 0 0 0 0 GPRESSURE: 442400 0 0 0 0 0 0 0 0 0 PRESSAVG: 442400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442400 0 0 0 0 0 0 0 0 0 ENERGY: 442400 3864.5076 6111.4539 5177.9754 1246.7721 -47.6858 -1846.2190 0.0000 11365.9850 7159.2185 33032.0077 297.6932 25872.7892 33091.0947 302.9109 PRESSURE: 442500 0 0 0 0 0 0 0 0 0 GPRESSURE: 442500 0 0 0 0 0 0 0 0 0 PRESSAVG: 442500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442500 0 0 0 0 0 0 0 0 0 ENERGY: 442500 3790.9030 5997.7218 5179.8597 1213.6348 -47.9045 -1798.5841 0.0000 11369.0239 7231.5903 32936.2450 300.7025 25704.6547 33001.1793 300.2276 PRESSURE: 442600 0 0 0 0 0 0 0 0 0 GPRESSURE: 442600 0 0 0 0 0 0 0 0 0 PRESSAVG: 442600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442600 0 0 0 0 0 0 0 0 0 ENERGY: 442600 3761.1378 6132.3004 5163.6256 1216.9170 -48.5005 -1809.1589 0.0000 11374.5120 7244.5799 33035.4132 301.2426 25790.8333 33098.7499 301.3379 PRESSURE: 442700 0 0 0 0 0 0 0 0 0 GPRESSURE: 442700 0 0 0 0 0 0 0 0 0 PRESSAVG: 442700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442700 0 0 0 0 0 0 0 0 0 ENERGY: 442700 3716.4949 5993.9771 5190.7950 1264.9072 -49.0708 -1782.7882 0.0000 11373.5514 7201.8214 32909.6880 299.4647 25707.8666 32963.7135 301.0476 PRESSURE: 442800 0 0 0 0 0 0 0 0 0 GPRESSURE: 442800 0 0 0 0 0 0 0 0 0 PRESSAVG: 442800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442800 0 0 0 0 0 0 0 0 0 ENERGY: 442800 3722.8149 6066.1475 5164.4218 1175.7590 -48.4454 -1752.7433 0.0000 11371.8651 7174.4539 32874.2735 298.3267 25699.8195 32938.1904 298.8900 PRESSURE: 442900 0 0 0 0 0 0 0 0 0 GPRESSURE: 442900 0 0 0 0 0 0 0 0 0 PRESSAVG: 442900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442900 0 0 0 0 0 0 0 0 0 ENERGY: 442900 3750.9014 6039.1706 5174.4933 1197.8094 -50.2543 -1828.1561 0.0000 11372.8065 7178.1453 32834.9161 298.4802 25656.7708 32899.0572 298.1780 PRESSURE: 443000 0 0 0 0 0 0 0 0 0 GPRESSURE: 443000 0 0 0 0 0 0 0 0 0 PRESSAVG: 443000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443000 0 0 0 0 0 0 0 0 0 TIMING: 443000 CPU: 8474.77, 0.0191209/step Wall: 8513.97, 0.0192137/step, 0.314891 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 443000 3773.5545 5934.1807 5173.5652 1220.4916 -50.8340 -1742.6145 0.0000 11375.5086 7149.8132 32833.6653 297.3021 25683.8520 32890.8292 298.9564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 443000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 443000 WRITING COORDINATES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 443100 0 0 0 0 0 0 0 0 0 GPRESSURE: 443100 0 0 0 0 0 0 0 0 0 PRESSAVG: 443100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443100 0 0 0 0 0 0 0 0 0 ENERGY: 443100 3734.7424 6030.7891 5132.2736 1213.4827 -51.0172 -1811.5119 0.0000 11372.9714 7182.6278 32804.3578 298.6666 25621.7300 32859.2543 297.6719 PRESSURE: 443200 0 0 0 0 0 0 0 0 0 GPRESSURE: 443200 0 0 0 0 0 0 0 0 0 PRESSAVG: 443200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443200 0 0 0 0 0 0 0 0 0 ENERGY: 443200 3793.1264 5989.3806 5151.4500 1212.2018 -49.5074 -1776.9483 0.0000 11370.1530 7121.8178 32811.6738 296.1380 25689.8561 32871.6115 297.7150 PRESSURE: 443300 0 0 0 0 0 0 0 0 0 GPRESSURE: 443300 0 0 0 0 0 0 0 0 0 PRESSAVG: 443300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443300 0 0 0 0 0 0 0 0 0 ENERGY: 443300 3847.9243 6037.6923 5171.8888 1217.2288 -48.8437 -1782.3295 0.0000 11370.4068 7055.4038 32869.3716 293.3764 25813.9677 32922.6749 297.3548 PRESSURE: 443400 0 0 0 0 0 0 0 0 0 GPRESSURE: 443400 0 0 0 0 0 0 0 0 0 PRESSAVG: 443400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443400 0 0 0 0 0 0 0 0 0 ENERGY: 443400 3703.8818 6010.2367 5096.3370 1221.5937 -48.3081 -1834.7755 0.0000 11367.0638 7219.3172 32735.3467 300.1922 25516.0295 32810.8297 297.0556 PRESSURE: 443500 0 0 0 0 0 0 0 0 0 GPRESSURE: 443500 0 0 0 0 0 0 0 0 0 PRESSAVG: 443500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443500 0 0 0 0 0 0 0 0 0 ENERGY: 443500 3774.3744 5971.0909 5149.9964 1245.5147 -48.1474 -1786.3121 0.0000 11363.6393 7169.3950 32839.5513 298.1163 25670.1563 32904.6747 297.0618 PRESSURE: 443600 0 0 0 0 0 0 0 0 0 GPRESSURE: 443600 0 0 0 0 0 0 0 0 0 PRESSAVG: 443600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443600 0 0 0 0 0 0 0 0 0 ENERGY: 443600 3785.5081 6061.6886 5133.0187 1224.1824 -48.9503 -1852.6518 0.0000 11368.9380 7199.5568 32871.2905 299.3705 25671.7337 32934.2597 298.5664 PRESSURE: 443700 0 0 0 0 0 0 0 0 0 GPRESSURE: 443700 0 0 0 0 0 0 0 0 0 PRESSAVG: 443700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443700 0 0 0 0 0 0 0 0 0 ENERGY: 443700 3740.5737 6092.3752 5153.0101 1216.3499 -48.1159 -1825.9533 0.0000 11361.4995 7192.3232 32882.0624 299.0697 25689.7392 32950.9802 299.8803 PRESSURE: 443800 0 0 0 0 0 0 0 0 0 GPRESSURE: 443800 0 0 0 0 0 0 0 0 0 PRESSAVG: 443800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443800 0 0 0 0 0 0 0 0 0 ENERGY: 443800 3703.9021 6026.7176 5113.4940 1226.8817 -46.0558 -1736.9515 0.0000 11354.7190 7185.9258 32828.6330 298.8037 25642.7072 32890.9887 298.9818 PRESSURE: 443900 0 0 0 0 0 0 0 0 0 GPRESSURE: 443900 0 0 0 0 0 0 0 0 0 PRESSAVG: 443900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443900 0 0 0 0 0 0 0 0 0 ENERGY: 443900 3682.4657 5997.9079 5131.5789 1270.7987 -45.3305 -1739.5881 0.0000 11349.0971 7131.4750 32778.4047 296.5395 25646.9297 32844.0334 298.2501 PRESSURE: 444000 0 0 0 0 0 0 0 0 0 GPRESSURE: 444000 0 0 0 0 0 0 0 0 0 PRESSAVG: 444000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444000 0 0 0 0 0 0 0 0 0 TIMING: 444000 CPU: 8493.91, 0.0191349/step Wall: 8533.19, 0.0192204/step, 0.309663 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 444000 3716.5962 6058.5647 5164.5437 1198.6900 -46.1522 -1789.6866 0.0000 11350.1020 7078.9255 32731.5833 294.3544 25652.6578 32792.8641 297.0619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 444000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 444000 WRITING COORDINATES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 444100 0 0 0 0 0 0 0 0 0 GPRESSURE: 444100 0 0 0 0 0 0 0 0 0 PRESSAVG: 444100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444100 0 0 0 0 0 0 0 0 0 ENERGY: 444100 3737.1393 6074.0483 5134.0639 1208.3421 -46.9520 -1826.7301 0.0000 11363.3244 7121.6241 32764.8600 296.1299 25643.2358 32825.1071 296.9743 PRESSURE: 444200 0 0 0 0 0 0 0 0 0 GPRESSURE: 444200 0 0 0 0 0 0 0 0 0 PRESSAVG: 444200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444200 0 0 0 0 0 0 0 0 0 ENERGY: 444200 3685.1292 6050.4427 5121.4670 1215.5594 -45.0839 -1778.0453 0.0000 11358.7892 7216.4756 32824.7339 300.0740 25608.2583 32889.8248 297.1929 LDB: ============= START OF LOAD BALANCING ============== 8539.09 LDB: ============== END OF LOAD BALANCING =============== 8539.1 LDB: =============== DONE WITH MIGRATION ================ 8539.1 PRESSURE: 444300 0 0 0 0 0 0 0 0 0 GPRESSURE: 444300 0 0 0 0 0 0 0 0 0 PRESSAVG: 444300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444300 0 0 0 0 0 0 0 0 0 ENERGY: 444300 3646.8254 6068.2235 5171.5814 1228.5553 -46.6849 -1770.8751 0.0000 11357.0176 7139.0299 32793.6730 296.8537 25654.6432 32857.2552 297.8788 LDB: ============= START OF LOAD BALANCING ============== 8541.04 LDB: ============== END OF LOAD BALANCING =============== 8541.04 LDB: =============== DONE WITH MIGRATION ================ 8541.05 PRESSURE: 444400 0 0 0 0 0 0 0 0 0 GPRESSURE: 444400 0 0 0 0 0 0 0 0 0 PRESSAVG: 444400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444400 0 0 0 0 0 0 0 0 0 ENERGY: 444400 3646.0926 6077.7623 5130.4738 1216.5315 -45.7868 -1765.0156 0.0000 11364.4938 7210.1664 32834.7179 299.8117 25624.5515 32890.4248 298.5985 PRESSURE: 444500 0 0 0 0 0 0 0 0 0 GPRESSURE: 444500 0 0 0 0 0 0 0 0 0 PRESSAVG: 444500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444500 0 0 0 0 0 0 0 0 0 ENERGY: 444500 3652.0993 6154.8824 5132.2220 1191.4641 -46.6674 -1806.2617 0.0000 11357.2084 7161.9167 32796.8639 297.8054 25634.9472 32866.3206 297.6976 PRESSURE: 444600 0 0 0 0 0 0 0 0 0 GPRESSURE: 444600 0 0 0 0 0 0 0 0 0 PRESSAVG: 444600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444600 0 0 0 0 0 0 0 0 0 ENERGY: 444600 3776.4255 6019.9777 5086.8451 1231.0675 -48.3743 -1796.3542 0.0000 11355.1748 7081.2894 32706.0514 294.4527 25624.7620 32764.8677 295.8209 PRESSURE: 444700 0 0 0 0 0 0 0 0 0 GPRESSURE: 444700 0 0 0 0 0 0 0 0 0 PRESSAVG: 444700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444700 0 0 0 0 0 0 0 0 0 ENERGY: 444700 3735.2713 6040.8059 5112.8506 1246.2672 -49.4072 -1831.3631 0.0000 11354.8958 7169.9773 32779.2978 298.1405 25609.3205 32840.5765 296.6235 PRESSURE: 444800 0 0 0 0 0 0 0 0 0 GPRESSURE: 444800 0 0 0 0 0 0 0 0 0 PRESSAVG: 444800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444800 0 0 0 0 0 0 0 0 0 ENERGY: 444800 3760.4863 6115.2857 5141.3359 1252.5940 -46.7407 -1868.6880 0.0000 11356.4352 7088.3088 32799.0171 294.7446 25710.7083 32864.2905 296.3113 PRESSURE: 444900 0 0 0 0 0 0 0 0 0 GPRESSURE: 444900 0 0 0 0 0 0 0 0 0 PRESSAVG: 444900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444900 0 0 0 0 0 0 0 0 0 ENERGY: 444900 3717.9264 5977.3298 5150.0535 1262.4188 -46.0397 -1777.8762 0.0000 11355.3890 7154.9618 32794.1634 297.5162 25639.2016 32856.8914 298.6422 PRESSURE: 445000 0 0 0 0 0 0 0 0 0 GPRESSURE: 445000 0 0 0 0 0 0 0 0 0 PRESSAVG: 445000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445000 0 0 0 0 0 0 0 0 0 TIMING: 445000 CPU: 8513.1, 0.0191896/step Wall: 8552.45, 0.0192647/step, 0.305024 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 445000 3708.1746 6060.3181 5131.7010 1193.5505 -48.0068 -1816.9922 0.0000 11358.6518 7200.4336 32787.8306 299.4070 25587.3970 32853.5632 296.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 445100 0 0 0 0 0 0 0 0 0 GPRESSURE: 445100 0 0 0 0 0 0 0 0 0 PRESSAVG: 445100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445100 0 0 0 0 0 0 0 0 0 ENERGY: 445100 3689.3798 6025.8577 5141.5370 1226.4499 -46.8936 -1741.9940 0.0000 11351.3842 7180.0391 32825.7601 298.5589 25645.7210 32885.3575 298.5943 PRESSURE: 445200 0 0 0 0 0 0 0 0 0 GPRESSURE: 445200 0 0 0 0 0 0 0 0 0 PRESSAVG: 445200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445200 0 0 0 0 0 0 0 0 0 ENERGY: 445200 3648.5910 6076.5721 5065.7283 1244.9616 -47.1886 -1722.6569 0.0000 11355.9562 7244.1500 32866.1139 301.2248 25621.9639 32933.7600 299.2290 PRESSURE: 445300 0 0 0 0 0 0 0 0 0 GPRESSURE: 445300 0 0 0 0 0 0 0 0 0 PRESSAVG: 445300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445300 0 0 0 0 0 0 0 0 0 ENERGY: 445300 3711.0446 6154.6190 5100.9724 1222.1035 -45.9145 -1814.1540 0.0000 11362.5416 7147.4158 32838.6284 297.2024 25691.2126 32904.4930 299.2300 PRESSURE: 445400 0 0 0 0 0 0 0 0 0 GPRESSURE: 445400 0 0 0 0 0 0 0 0 0 PRESSAVG: 445400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445400 0 0 0 0 0 0 0 0 0 ENERGY: 445400 3741.3670 6050.3259 5130.8185 1255.6038 -47.7412 -1828.9837 0.0000 11369.5539 7198.8637 32869.8079 299.3417 25670.9442 32924.5008 298.3693 PRESSURE: 445500 0 0 0 0 0 0 0 0 0 GPRESSURE: 445500 0 0 0 0 0 0 0 0 0 PRESSAVG: 445500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445500 0 0 0 0 0 0 0 0 0 ENERGY: 445500 3748.9611 6054.2322 5166.0301 1241.9519 -45.4401 -1793.5185 0.0000 11357.9442 7229.6185 32959.7794 300.6205 25730.1609 33022.4081 299.7307 PRESSURE: 445600 0 0 0 0 0 0 0 0 0 GPRESSURE: 445600 0 0 0 0 0 0 0 0 0 PRESSAVG: 445600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445600 0 0 0 0 0 0 0 0 0 ENERGY: 445600 3671.6032 6053.5853 5197.1712 1189.9552 -45.0084 -1751.6927 0.0000 11353.9959 7210.9309 32880.5406 299.8435 25669.6097 32942.5569 299.3999 PRESSURE: 445700 0 0 0 0 0 0 0 0 0 GPRESSURE: 445700 0 0 0 0 0 0 0 0 0 PRESSAVG: 445700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445700 0 0 0 0 0 0 0 0 0 ENERGY: 445700 3682.5463 6120.3140 5164.2436 1197.0550 -46.2033 -1767.5431 0.0000 11358.1555 7163.3481 32871.9161 297.8649 25708.5680 32932.0634 298.4456 PRESSURE: 445800 0 0 0 0 0 0 0 0 0 GPRESSURE: 445800 0 0 0 0 0 0 0 0 0 PRESSAVG: 445800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445800 0 0 0 0 0 0 0 0 0 ENERGY: 445800 3705.2969 6158.5178 5190.6368 1232.1291 -46.4320 -1821.7017 0.0000 11350.1052 7123.8765 32892.4285 296.2236 25768.5520 32953.5317 299.6066 PRESSURE: 445900 0 0 0 0 0 0 0 0 0 GPRESSURE: 445900 0 0 0 0 0 0 0 0 0 PRESSAVG: 445900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445900 0 0 0 0 0 0 0 0 0 ENERGY: 445900 3704.1386 6129.3757 5157.5300 1228.8952 -45.8479 -1889.6077 0.0000 11362.4457 7156.0262 32802.9559 297.5604 25646.9297 32863.6610 297.9152 PRESSURE: 446000 0 0 0 0 0 0 0 0 0 GPRESSURE: 446000 0 0 0 0 0 0 0 0 0 PRESSAVG: 446000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446000 0 0 0 0 0 0 0 0 0 TIMING: 446000 CPU: 8532.24, 0.0191455/step Wall: 8571.67, 0.0192138/step, 0.298881 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 446000 3662.3075 6067.5523 5209.4300 1195.6787 -47.8500 -1807.8395 0.0000 11365.3834 7174.0569 32818.7192 298.3102 25644.6623 32885.0845 297.4161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 446000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 446000 WRITING COORDINATES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 446100 0 0 0 0 0 0 0 0 0 GPRESSURE: 446100 0 0 0 0 0 0 0 0 0 PRESSAVG: 446100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446100 0 0 0 0 0 0 0 0 0 ENERGY: 446100 3711.6212 6124.1571 5156.1236 1215.5088 -48.6036 -1810.2038 0.0000 11356.1974 7175.6402 32880.4408 298.3760 25704.8006 32937.5929 298.5476 PRESSURE: 446200 0 0 0 0 0 0 0 0 0 GPRESSURE: 446200 0 0 0 0 0 0 0 0 0 PRESSAVG: 446200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446200 0 0 0 0 0 0 0 0 0 ENERGY: 446200 3693.8659 6015.1013 5143.8768 1237.9826 -48.1159 -1776.7041 0.0000 11363.5362 7280.6189 32910.1618 302.7412 25629.5429 32971.4275 299.3487 PRESSURE: 446300 0 0 0 0 0 0 0 0 0 GPRESSURE: 446300 0 0 0 0 0 0 0 0 0 PRESSAVG: 446300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446300 0 0 0 0 0 0 0 0 0 ENERGY: 446300 3732.9379 6137.3156 5159.7040 1226.5849 -46.7447 -1869.5379 0.0000 11367.0011 7092.0029 32799.2639 294.8982 25707.2610 32861.9924 299.2009 PRESSURE: 446400 0 0 0 0 0 0 0 0 0 GPRESSURE: 446400 0 0 0 0 0 0 0 0 0 PRESSAVG: 446400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446400 0 0 0 0 0 0 0 0 0 ENERGY: 446400 3660.5262 5992.3617 5138.7564 1245.4401 -46.3673 -1790.6667 0.0000 11365.6543 7259.4814 32825.1862 301.8623 25565.7048 32890.8247 298.4311 PRESSURE: 446500 0 0 0 0 0 0 0 0 0 GPRESSURE: 446500 0 0 0 0 0 0 0 0 0 PRESSAVG: 446500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446500 0 0 0 0 0 0 0 0 0 ENERGY: 446500 3644.5741 6081.0762 5178.3875 1202.8661 -47.0339 -1880.7861 0.0000 11376.2930 7160.7548 32716.1317 297.7570 25555.3769 32781.8282 296.2207 PRESSURE: 446600 0 0 0 0 0 0 0 0 0 GPRESSURE: 446600 0 0 0 0 0 0 0 0 0 PRESSAVG: 446600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446600 0 0 0 0 0 0 0 0 0 ENERGY: 446600 3695.8752 6043.3399 5170.3964 1230.1176 -47.9182 -1829.9779 0.0000 11366.4747 7064.5954 32692.9029 293.7586 25628.3076 32760.1661 295.7728 PRESSURE: 446700 0 0 0 0 0 0 0 0 0 GPRESSURE: 446700 0 0 0 0 0 0 0 0 0 PRESSAVG: 446700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446700 0 0 0 0 0 0 0 0 0 ENERGY: 446700 3668.5144 6013.5186 5137.8274 1222.7141 -48.4131 -1795.7872 0.0000 11359.3600 7053.4689 32611.2031 293.2959 25557.7342 32668.7426 294.8497 PRESSURE: 446800 0 0 0 0 0 0 0 0 0 GPRESSURE: 446800 0 0 0 0 0 0 0 0 0 PRESSAVG: 446800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446800 0 0 0 0 0 0 0 0 0 ENERGY: 446800 3733.2794 6005.0720 5125.2620 1236.2319 -47.5186 -1885.0650 0.0000 11357.1059 7067.2599 32591.6274 293.8694 25524.3676 32654.9383 294.0044 PRESSURE: 446900 0 0 0 0 0 0 0 0 0 GPRESSURE: 446900 0 0 0 0 0 0 0 0 0 PRESSAVG: 446900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446900 0 0 0 0 0 0 0 0 0 ENERGY: 446900 3720.3105 5952.3108 5148.8849 1218.8350 -44.2896 -1833.6488 0.0000 11352.0429 7048.8793 32563.3250 293.1051 25514.4458 32619.6368 293.7139 PRESSURE: 447000 0 0 0 0 0 0 0 0 0 GPRESSURE: 447000 0 0 0 0 0 0 0 0 0 PRESSAVG: 447000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447000 0 0 0 0 0 0 0 0 0 TIMING: 447000 CPU: 8551.4, 0.0191551/step Wall: 8590.93, 0.0192619/step, 0.294279 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 447000 3686.1853 5936.7856 5157.9291 1226.3700 -44.2815 -1773.5804 0.0000 11341.1011 7022.6286 32553.1378 292.0135 25530.5092 32613.5197 293.1014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 447000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 447000 WRITING COORDINATES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 447100 0 0 0 0 0 0 0 0 0 GPRESSURE: 447100 0 0 0 0 0 0 0 0 0 PRESSAVG: 447100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447100 0 0 0 0 0 0 0 0 0 ENERGY: 447100 3693.9388 6000.4851 5143.8985 1242.1468 -44.8319 -1821.1616 0.0000 11350.0231 7044.7764 32609.2752 292.9345 25564.4988 32666.9280 294.6468 PRESSURE: 447200 0 0 0 0 0 0 0 0 0 GPRESSURE: 447200 0 0 0 0 0 0 0 0 0 PRESSAVG: 447200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447200 0 0 0 0 0 0 0 0 0 ENERGY: 447200 3668.0098 5990.4302 5213.5097 1239.0652 -46.8661 -1774.6634 0.0000 11340.3579 7097.2615 32727.1048 295.1169 25629.8433 32782.7437 295.9382 PRESSURE: 447300 0 0 0 0 0 0 0 0 0 GPRESSURE: 447300 0 0 0 0 0 0 0 0 0 PRESSAVG: 447300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447300 0 0 0 0 0 0 0 0 0 ENERGY: 447300 3594.7695 6014.7182 5198.9539 1230.2150 -48.6927 -1845.3792 0.0000 11342.3854 7153.2877 32640.2580 297.4465 25486.9702 32705.5071 295.2779 PRESSURE: 447400 0 0 0 0 0 0 0 0 0 GPRESSURE: 447400 0 0 0 0 0 0 0 0 0 PRESSAVG: 447400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447400 0 0 0 0 0 0 0 0 0 ENERGY: 447400 3686.8631 5941.8836 5206.4604 1231.8798 -45.6412 -1836.6455 0.0000 11347.4642 7113.2468 32645.5112 295.7816 25532.2644 32710.0525 295.0551 PRESSURE: 447500 0 0 0 0 0 0 0 0 0 GPRESSURE: 447500 0 0 0 0 0 0 0 0 0 PRESSAVG: 447500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447500 0 0 0 0 0 0 0 0 0 ENERGY: 447500 3708.1060 5997.0371 5168.3821 1214.3825 -46.8931 -1869.3634 0.0000 11339.6384 7113.7323 32625.0218 295.8018 25511.2896 32691.2009 294.7184 PRESSURE: 447600 0 0 0 0 0 0 0 0 0 GPRESSURE: 447600 0 0 0 0 0 0 0 0 0 PRESSAVG: 447600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447600 0 0 0 0 0 0 0 0 0 ENERGY: 447600 3786.9841 5984.5971 5195.7053 1229.4359 -47.5631 -1831.5166 0.0000 11340.8581 7059.9601 32718.4609 293.5658 25658.5008 32779.4663 295.5713 PRESSURE: 447700 0 0 0 0 0 0 0 0 0 GPRESSURE: 447700 0 0 0 0 0 0 0 0 0 PRESSAVG: 447700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447700 0 0 0 0 0 0 0 0 0 ENERGY: 447700 3757.1248 6076.0505 5129.4390 1221.1506 -48.9599 -1849.6256 0.0000 11350.6688 7167.6163 32803.4645 298.0424 25635.8481 32859.4081 296.6256 PRESSURE: 447800 0 0 0 0 0 0 0 0 0 GPRESSURE: 447800 0 0 0 0 0 0 0 0 0 PRESSAVG: 447800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447800 0 0 0 0 0 0 0 0 0 ENERGY: 447800 3696.5318 6038.4551 5141.0091 1237.7111 -49.8089 -1826.3626 0.0000 11343.4848 7237.5476 32818.5680 300.9502 25581.0204 32883.6965 297.6900 PRESSURE: 447900 0 0 0 0 0 0 0 0 0 GPRESSURE: 447900 0 0 0 0 0 0 0 0 0 PRESSAVG: 447900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447900 0 0 0 0 0 0 0 0 0 ENERGY: 447900 3678.4143 6039.0094 5156.4537 1238.0872 -46.6476 -1848.8564 0.0000 11340.0844 7152.1561 32708.7011 297.3995 25556.5450 32768.8629 297.3758 PRESSURE: 448000 0 0 0 0 0 0 0 0 0 GPRESSURE: 448000 0 0 0 0 0 0 0 0 0 PRESSAVG: 448000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448000 0 0 0 0 0 0 0 0 0 TIMING: 448000 CPU: 8570.6, 0.0192005/step Wall: 8610.2, 0.0192721/step, 0.289082 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 448000 3735.0616 6024.2891 5153.9744 1191.5058 -47.7085 -1836.1444 0.0000 11339.0357 7099.1456 32659.1593 295.1952 25560.0137 32716.4868 295.0853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 448000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 448000 WRITING COORDINATES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 448100 0 0 0 0 0 0 0 0 0 GPRESSURE: 448100 0 0 0 0 0 0 0 0 0 PRESSAVG: 448100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448100 0 0 0 0 0 0 0 0 0 ENERGY: 448100 3768.5263 6023.0465 5133.0313 1191.3411 -50.0742 -1791.5928 0.0000 11338.9554 7084.2839 32697.5175 294.5772 25613.2336 32757.6033 295.9561 PRESSURE: 448200 0 0 0 0 0 0 0 0 0 GPRESSURE: 448200 0 0 0 0 0 0 0 0 0 PRESSAVG: 448200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448200 0 0 0 0 0 0 0 0 0 ENERGY: 448200 3733.3426 5991.6445 5131.1129 1275.3073 -50.3778 -1848.8310 0.0000 11342.8571 7142.4028 32717.4584 296.9939 25575.0556 32778.7419 296.3594 LDB: ============= START OF LOAD BALANCING ============== 8616.11 LDB: ============== END OF LOAD BALANCING =============== 8616.11 LDB: =============== DONE WITH MIGRATION ================ 8616.11 PRESSURE: 448300 0 0 0 0 0 0 0 0 0 GPRESSURE: 448300 0 0 0 0 0 0 0 0 0 PRESSAVG: 448300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448300 0 0 0 0 0 0 0 0 0 ENERGY: 448300 3662.1154 6123.9328 5099.7865 1200.6611 -50.4149 -1754.0194 0.0000 11341.5061 7128.5626 32752.1303 296.4184 25623.5677 32813.9167 296.3659 LDB: ============= START OF LOAD BALANCING ============== 8618.04 LDB: ============== END OF LOAD BALANCING =============== 8618.04 LDB: =============== DONE WITH MIGRATION ================ 8618.04 PRESSURE: 448400 0 0 0 0 0 0 0 0 0 GPRESSURE: 448400 0 0 0 0 0 0 0 0 0 PRESSAVG: 448400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448400 0 0 0 0 0 0 0 0 0 ENERGY: 448400 3747.6565 5956.5006 5135.2811 1239.1828 -50.2583 -1792.6632 0.0000 11346.2067 7205.6083 32787.5146 299.6221 25581.9063 32853.3254 297.3159 PRESSURE: 448500 0 0 0 0 0 0 0 0 0 GPRESSURE: 448500 0 0 0 0 0 0 0 0 0 PRESSAVG: 448500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448500 0 0 0 0 0 0 0 0 0 ENERGY: 448500 3711.8765 6044.4183 5165.6165 1222.7462 -49.9336 -1798.5931 0.0000 11354.2218 7147.7780 32798.1304 297.2174 25650.3524 32860.5142 296.3505 PRESSURE: 448600 0 0 0 0 0 0 0 0 0 GPRESSURE: 448600 0 0 0 0 0 0 0 0 0 PRESSAVG: 448600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448600 0 0 0 0 0 0 0 0 0 ENERGY: 448600 3770.9483 6034.3203 5141.7088 1197.5499 -49.7577 -1887.1297 0.0000 11360.1894 7273.2237 32841.0530 302.4337 25567.8292 32905.9748 298.0066 PRESSURE: 448700 0 0 0 0 0 0 0 0 0 GPRESSURE: 448700 0 0 0 0 0 0 0 0 0 PRESSAVG: 448700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448700 0 0 0 0 0 0 0 0 0 ENERGY: 448700 3757.3043 6025.4418 5140.9381 1232.5552 -46.5081 -1809.0529 0.0000 11360.4574 7165.0009 32826.1366 297.9336 25661.1357 32890.6306 298.8334 PRESSURE: 448800 0 0 0 0 0 0 0 0 0 GPRESSURE: 448800 0 0 0 0 0 0 0 0 0 PRESSAVG: 448800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448800 0 0 0 0 0 0 0 0 0 ENERGY: 448800 3724.5304 6033.8590 5177.5289 1206.6999 -47.1570 -1815.8951 0.0000 11362.5772 7232.8616 32875.0050 300.7554 25642.1434 32939.6723 299.4188 PRESSURE: 448900 0 0 0 0 0 0 0 0 0 GPRESSURE: 448900 0 0 0 0 0 0 0 0 0 PRESSAVG: 448900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448900 0 0 0 0 0 0 0 0 0 ENERGY: 448900 3766.2960 5948.2918 5140.6032 1223.7023 -44.6319 -1808.3297 0.0000 11354.5539 7228.0018 32808.4874 300.5533 25580.4856 32869.1826 298.4586 PRESSURE: 449000 0 0 0 0 0 0 0 0 0 GPRESSURE: 449000 0 0 0 0 0 0 0 0 0 PRESSAVG: 449000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449000 0 0 0 0 0 0 0 0 0 TIMING: 449000 CPU: 8589.75, 0.0191489/step Wall: 8629.42, 0.0192231/step, 0.283007 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 449000 3667.5279 6058.3314 5128.8818 1239.8244 -45.0369 -1791.4324 0.0000 11344.6791 7236.5223 32839.2976 300.9076 25602.7753 32900.0349 298.0596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 449000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 449000 WRITING COORDINATES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 449100 0 0 0 0 0 0 0 0 0 GPRESSURE: 449100 0 0 0 0 0 0 0 0 0 PRESSAVG: 449100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449100 0 0 0 0 0 0 0 0 0 ENERGY: 449100 3744.5211 6106.5542 5153.9200 1223.2743 -45.3599 -1857.4871 0.0000 11345.7563 7139.9905 32811.1693 296.8936 25671.1788 32869.3381 298.3989 PRESSURE: 449200 0 0 0 0 0 0 0 0 0 GPRESSURE: 449200 0 0 0 0 0 0 0 0 0 PRESSAVG: 449200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449200 0 0 0 0 0 0 0 0 0 ENERGY: 449200 3732.8257 6087.1407 5153.8738 1225.0755 -43.3897 -1813.4320 0.0000 11350.6104 7146.7711 32839.4755 297.1756 25692.7044 32904.5743 297.7246 PRESSURE: 449300 0 0 0 0 0 0 0 0 0 GPRESSURE: 449300 0 0 0 0 0 0 0 0 0 PRESSAVG: 449300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449300 0 0 0 0 0 0 0 0 0 ENERGY: 449300 3738.4466 6071.4136 5113.7058 1246.5375 -44.9433 -1765.5925 0.0000 11352.3219 7136.9654 32848.8549 296.7678 25711.8895 32914.2314 297.8658 PRESSURE: 449400 0 0 0 0 0 0 0 0 0 GPRESSURE: 449400 0 0 0 0 0 0 0 0 0 PRESSAVG: 449400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449400 0 0 0 0 0 0 0 0 0 ENERGY: 449400 3689.2431 6119.0618 5124.9517 1219.2674 -46.1100 -1813.2810 0.0000 11345.3676 7242.2055 32880.7061 301.1439 25638.5006 32944.0442 298.2962 PRESSURE: 449500 0 0 0 0 0 0 0 0 0 GPRESSURE: 449500 0 0 0 0 0 0 0 0 0 PRESSAVG: 449500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449500 0 0 0 0 0 0 0 0 0 ENERGY: 449500 3749.9766 6102.8207 5100.7488 1219.8376 -45.4968 -1834.1616 0.0000 11356.8007 7219.6348 32870.1608 300.2054 25650.5260 32931.8865 299.5575 PRESSURE: 449600 0 0 0 0 0 0 0 0 0 GPRESSURE: 449600 0 0 0 0 0 0 0 0 0 PRESSAVG: 449600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449600 0 0 0 0 0 0 0 0 0 ENERGY: 449600 3749.7605 6076.7127 5111.1255 1228.1181 -45.9876 -1873.9037 0.0000 11364.8085 7202.4085 32813.0426 299.4891 25610.6340 32874.5014 297.8167 PRESSURE: 449700 0 0 0 0 0 0 0 0 0 GPRESSURE: 449700 0 0 0 0 0 0 0 0 0 PRESSAVG: 449700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449700 0 0 0 0 0 0 0 0 0 ENERGY: 449700 3679.4999 6137.3450 5127.6029 1241.2404 -49.0646 -1802.0638 0.0000 11369.8038 7184.5473 32888.9109 298.7464 25704.3636 32952.1379 299.7119 PRESSURE: 449800 0 0 0 0 0 0 0 0 0 GPRESSURE: 449800 0 0 0 0 0 0 0 0 0 PRESSAVG: 449800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449800 0 0 0 0 0 0 0 0 0 ENERGY: 449800 3740.3322 6144.1814 5163.2559 1232.5197 -48.8278 -1877.1788 0.0000 11354.6792 7263.3943 32972.3561 302.0250 25708.9618 33041.1994 299.6062 PRESSURE: 449900 0 0 0 0 0 0 0 0 0 GPRESSURE: 449900 0 0 0 0 0 0 0 0 0 PRESSAVG: 449900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449900 0 0 0 0 0 0 0 0 0 ENERGY: 449900 3775.0889 6074.0490 5147.9273 1212.9978 -48.1580 -1772.8057 0.0000 11347.3953 7230.4375 32966.9321 300.6546 25736.4947 33028.7291 301.3585 PRESSURE: 450000 0 0 0 0 0 0 0 0 0 GPRESSURE: 450000 0 0 0 0 0 0 0 0 0 PRESSAVG: 450000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450000 0 0 0 0 0 0 0 0 0 TIMING: 450000 CPU: 8608.89, 0.0191417/step Wall: 8648.63, 0.0192081/step, 0.27745 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450000 3721.1031 6114.8656 5212.9505 1219.5346 -47.3358 -1875.6560 0.0000 11344.2240 7195.6076 32885.2935 299.2063 25689.6859 32948.3105 300.5208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 450100 0 0 0 0 0 0 0 0 0 GPRESSURE: 450100 0 0 0 0 0 0 0 0 0 PRESSAVG: 450100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450100 0 0 0 0 0 0 0 0 0 ENERGY: 450100 3706.5224 6023.8862 5182.9271 1193.5044 -45.7507 -1805.7326 0.0000 11345.3411 7180.8138 32781.5118 298.5911 25600.6979 32844.6907 299.1075 PRESSURE: 450200 0 0 0 0 0 0 0 0 0 GPRESSURE: 450200 0 0 0 0 0 0 0 0 0 PRESSAVG: 450200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450200 0 0 0 0 0 0 0 0 0 ENERGY: 450200 3777.2648 6034.4397 5135.3244 1206.7246 -47.8722 -1823.2490 0.0000 11340.1345 7102.0376 32724.8045 295.3155 25622.7669 32790.4696 296.9531 PRESSURE: 450300 0 0 0 0 0 0 0 0 0 GPRESSURE: 450300 0 0 0 0 0 0 0 0 0 PRESSAVG: 450300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450300 0 0 0 0 0 0 0 0 0 ENERGY: 450300 3815.0139 6112.5238 5069.4735 1215.4581 -46.9573 -1849.6881 0.0000 11347.6614 7107.3250 32770.8103 295.5353 25663.4853 32832.0269 296.6335 PRESSURE: 450400 0 0 0 0 0 0 0 0 0 GPRESSURE: 450400 0 0 0 0 0 0 0 0 0 PRESSAVG: 450400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450400 0 0 0 0 0 0 0 0 0 ENERGY: 450400 3783.5841 6126.6936 5151.3548 1207.5911 -46.0905 -1811.7326 0.0000 11341.2017 7128.6452 32881.2475 296.4219 25752.6022 32934.8605 299.5252 PRESSURE: 450500 0 0 0 0 0 0 0 0 0 GPRESSURE: 450500 0 0 0 0 0 0 0 0 0 PRESSAVG: 450500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450500 0 0 0 0 0 0 0 0 0 ENERGY: 450500 3746.1783 6157.6472 5095.9974 1208.0277 -47.2028 -1783.3921 0.0000 11337.9956 7282.7900 32998.0412 302.8315 25715.2512 33058.0769 300.7423 PRESSURE: 450600 0 0 0 0 0 0 0 0 0 GPRESSURE: 450600 0 0 0 0 0 0 0 0 0 PRESSAVG: 450600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450600 0 0 0 0 0 0 0 0 0 ENERGY: 450600 3769.6434 6049.4969 5173.4926 1269.2335 -46.7074 -1786.6682 0.0000 11333.7537 7162.1978 32924.4425 297.8170 25762.2446 32987.8734 301.4515 PRESSURE: 450700 0 0 0 0 0 0 0 0 0 GPRESSURE: 450700 0 0 0 0 0 0 0 0 0 PRESSAVG: 450700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450700 0 0 0 0 0 0 0 0 0 ENERGY: 450700 3706.8414 6136.2905 5121.7149 1200.3999 -47.0168 -1802.2629 0.0000 11338.2071 7215.7099 32869.8840 300.0422 25654.1742 32936.0400 299.6601 PRESSURE: 450800 0 0 0 0 0 0 0 0 0 GPRESSURE: 450800 0 0 0 0 0 0 0 0 0 PRESSAVG: 450800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450800 0 0 0 0 0 0 0 0 0 ENERGY: 450800 3800.8165 6104.8776 5151.8694 1202.3937 -48.0825 -1826.0287 0.0000 11346.0279 7153.2738 32885.1476 297.4460 25731.8738 32954.8874 300.2517 PRESSURE: 450900 0 0 0 0 0 0 0 0 0 GPRESSURE: 450900 0 0 0 0 0 0 0 0 0 PRESSAVG: 450900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450900 0 0 0 0 0 0 0 0 0 ENERGY: 450900 3795.5580 6000.9671 5172.1523 1265.1798 -48.9978 -1802.3057 0.0000 11341.6101 7191.1664 32915.3302 299.0216 25724.1638 32979.6716 299.9706 PRESSURE: 451000 0 0 0 0 0 0 0 0 0 GPRESSURE: 451000 0 0 0 0 0 0 0 0 0 PRESSAVG: 451000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451000 0 0 0 0 0 0 0 0 0 TIMING: 451000 CPU: 8628.07, 0.0191804/step Wall: 8667.94, 0.0193141/step, 0.273617 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 451000 3731.6474 6119.0634 5137.2045 1254.8577 -46.5125 -1800.4059 0.0000 11359.0459 7117.7568 32872.6573 295.9691 25754.9005 32929.8697 299.5387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 451000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 451000 WRITING COORDINATES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451100 0 0 0 0 0 0 0 0 0 GPRESSURE: 451100 0 0 0 0 0 0 0 0 0 PRESSAVG: 451100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451100 0 0 0 0 0 0 0 0 0 ENERGY: 451100 3731.2779 6157.0188 5154.7154 1214.2036 -46.2795 -1846.8711 0.0000 11357.9295 7133.7402 32855.7348 296.6337 25721.9946 32910.7828 297.8157 PRESSURE: 451200 0 0 0 0 0 0 0 0 0 GPRESSURE: 451200 0 0 0 0 0 0 0 0 0 PRESSAVG: 451200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451200 0 0 0 0 0 0 0 0 0 ENERGY: 451200 3768.7579 6025.5059 5165.1966 1209.9929 -46.7350 -1802.4920 0.0000 11353.1929 7176.1880 32849.6072 298.3988 25673.4193 32910.6285 298.5621 PRESSURE: 451300 0 0 0 0 0 0 0 0 0 GPRESSURE: 451300 0 0 0 0 0 0 0 0 0 PRESSAVG: 451300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451300 0 0 0 0 0 0 0 0 0 ENERGY: 451300 3728.7216 6093.3212 5134.9894 1225.3663 -47.1022 -1781.1664 0.0000 11350.2170 7142.9599 32847.3067 297.0171 25704.3468 32904.0690 298.7829 PRESSURE: 451400 0 0 0 0 0 0 0 0 0 GPRESSURE: 451400 0 0 0 0 0 0 0 0 0 PRESSAVG: 451400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451400 0 0 0 0 0 0 0 0 0 ENERGY: 451400 3770.7323 6144.2199 5125.8940 1266.7164 -45.8391 -1852.4585 0.0000 11344.9589 7145.2037 32899.4275 297.1104 25754.2238 32964.3600 298.9667 PRESSURE: 451500 0 0 0 0 0 0 0 0 0 GPRESSURE: 451500 0 0 0 0 0 0 0 0 0 PRESSAVG: 451500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451500 0 0 0 0 0 0 0 0 0 ENERGY: 451500 3728.7227 6194.1605 5138.5966 1237.5565 -48.0612 -1832.8770 0.0000 11355.3429 7141.2364 32914.6773 296.9454 25773.4409 32974.4427 301.1288 PRESSURE: 451600 0 0 0 0 0 0 0 0 0 GPRESSURE: 451600 0 0 0 0 0 0 0 0 0 PRESSAVG: 451600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451600 0 0 0 0 0 0 0 0 0 ENERGY: 451600 3872.5292 6103.4238 5106.3290 1247.1405 -46.5855 -1854.9477 0.0000 11354.3286 7148.9939 32931.2117 297.2680 25782.2179 32993.7630 300.4119 PRESSURE: 451700 0 0 0 0 0 0 0 0 0 GPRESSURE: 451700 0 0 0 0 0 0 0 0 0 PRESSAVG: 451700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451700 0 0 0 0 0 0 0 0 0 ENERGY: 451700 3697.5859 6084.3346 5162.6406 1247.9535 -46.0816 -1812.3492 0.0000 11352.9211 7267.7221 32954.7271 302.2049 25687.0050 33015.2528 300.2951 PRESSURE: 451800 0 0 0 0 0 0 0 0 0 GPRESSURE: 451800 0 0 0 0 0 0 0 0 0 PRESSAVG: 451800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451800 0 0 0 0 0 0 0 0 0 ENERGY: 451800 3772.7288 6098.4180 5137.3129 1258.1827 -46.5642 -1773.5486 0.0000 11348.5695 7132.5877 32927.6868 296.5858 25795.0991 32988.4703 300.3546 PRESSURE: 451900 0 0 0 0 0 0 0 0 0 GPRESSURE: 451900 0 0 0 0 0 0 0 0 0 PRESSAVG: 451900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451900 0 0 0 0 0 0 0 0 0 ENERGY: 451900 3714.2699 6149.6784 5156.4717 1159.4760 -46.6636 -1746.8449 0.0000 11350.7252 7218.6293 32955.7420 300.1636 25737.1127 33017.9054 300.3355 PRESSURE: 452000 0 0 0 0 0 0 0 0 0 GPRESSURE: 452000 0 0 0 0 0 0 0 0 0 PRESSAVG: 452000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452000 0 0 0 0 0 0 0 0 0 TIMING: 452000 CPU: 8647.21, 0.0191447/step Wall: 8687.16, 0.0192166/step, 0.266898 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 452000 3751.5212 6041.5031 5133.2283 1266.8008 -46.7373 -1757.8145 0.0000 11359.2629 7171.3555 32919.1200 298.1978 25747.7645 32982.6666 299.2945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 452000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 452000 WRITING COORDINATES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 452100 0 0 0 0 0 0 0 0 0 GPRESSURE: 452100 0 0 0 0 0 0 0 0 0 PRESSAVG: 452100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452100 0 0 0 0 0 0 0 0 0 ENERGY: 452100 3716.0737 6039.0999 5165.9638 1222.0180 -45.5174 -1830.2288 0.0000 11352.5193 7306.1526 32926.0811 303.8029 25619.9284 32992.3275 300.9852 PRESSURE: 452200 0 0 0 0 0 0 0 0 0 GPRESSURE: 452200 0 0 0 0 0 0 0 0 0 PRESSAVG: 452200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452200 0 0 0 0 0 0 0 0 0 ENERGY: 452200 3672.9346 6068.7008 5131.5482 1264.7317 -45.1975 -1802.8391 0.0000 11356.1227 7210.8337 32856.8350 299.8394 25646.0013 32921.9344 299.9570 LDB: ============= START OF LOAD BALANCING ============== 8693.06 LDB: ============== END OF LOAD BALANCING =============== 8693.07 LDB: =============== DONE WITH MIGRATION ================ 8693.07 PRESSURE: 452300 0 0 0 0 0 0 0 0 0 GPRESSURE: 452300 0 0 0 0 0 0 0 0 0 PRESSAVG: 452300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452300 0 0 0 0 0 0 0 0 0 ENERGY: 452300 3730.2642 6046.5746 5165.1044 1215.4445 -46.2834 -1821.0072 0.0000 11348.9894 7223.6200 32862.7065 300.3711 25639.0865 32924.5694 298.7006 LDB: ============= START OF LOAD BALANCING ============== 8695 LDB: ============== END OF LOAD BALANCING =============== 8695 LDB: =============== DONE WITH MIGRATION ================ 8695 PRESSURE: 452400 0 0 0 0 0 0 0 0 0 GPRESSURE: 452400 0 0 0 0 0 0 0 0 0 PRESSAVG: 452400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452400 0 0 0 0 0 0 0 0 0 ENERGY: 452400 3671.0570 6127.6302 5178.4158 1232.6966 -46.0472 -1836.1727 0.0000 11353.6533 7182.7536 32863.9865 298.6718 25681.2329 32926.6999 299.7875 PRESSURE: 452500 0 0 0 0 0 0 0 0 0 GPRESSURE: 452500 0 0 0 0 0 0 0 0 0 PRESSAVG: 452500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452500 0 0 0 0 0 0 0 0 0 ENERGY: 452500 3737.9945 6125.6958 5144.3533 1240.3682 -46.9061 -1803.4844 0.0000 11360.8898 7133.6037 32892.5149 296.6280 25758.9112 32954.0751 299.4956 PRESSURE: 452600 0 0 0 0 0 0 0 0 0 GPRESSURE: 452600 0 0 0 0 0 0 0 0 0 PRESSAVG: 452600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452600 0 0 0 0 0 0 0 0 0 ENERGY: 452600 3743.0556 6003.2148 5100.9751 1206.9010 -47.5240 -1785.8968 0.0000 11367.1052 7187.2264 32775.0573 298.8578 25587.8309 32837.0908 297.4539 PRESSURE: 452700 0 0 0 0 0 0 0 0 0 GPRESSURE: 452700 0 0 0 0 0 0 0 0 0 PRESSAVG: 452700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452700 0 0 0 0 0 0 0 0 0 ENERGY: 452700 3671.3843 6028.8838 5100.7222 1249.9342 -47.0879 -1779.9645 0.0000 11364.4484 7081.8262 32670.1468 294.4751 25588.3205 32735.0836 296.9240 PRESSURE: 452800 0 0 0 0 0 0 0 0 0 GPRESSURE: 452800 0 0 0 0 0 0 0 0 0 PRESSAVG: 452800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452800 0 0 0 0 0 0 0 0 0 ENERGY: 452800 3706.5330 6029.5257 5180.7698 1232.6321 -46.8008 -1803.2468 0.0000 11364.9718 7059.2509 32723.6357 293.5363 25664.3847 32782.1696 295.5666 PRESSURE: 452900 0 0 0 0 0 0 0 0 0 GPRESSURE: 452900 0 0 0 0 0 0 0 0 0 PRESSAVG: 452900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452900 0 0 0 0 0 0 0 0 0 ENERGY: 452900 3703.2042 5946.8118 5140.7084 1239.3577 -46.8267 -1807.7077 0.0000 11356.8469 7073.6967 32606.0913 294.1370 25532.3946 32671.6553 295.1200 PRESSURE: 453000 0 0 0 0 0 0 0 0 0 GPRESSURE: 453000 0 0 0 0 0 0 0 0 0 PRESSAVG: 453000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453000 0 0 0 0 0 0 0 0 0 TIMING: 453000 CPU: 8666.37, 0.019158/step Wall: 8706.4, 0.0192359/step, 0.261822 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 453000 3698.7005 6085.8118 5154.5796 1210.2245 -47.1230 -1830.7066 0.0000 11349.2438 6981.9234 32602.6540 290.3209 25620.7306 32662.0941 294.8433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 453000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 453000 WRITING COORDINATES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 453100 0 0 0 0 0 0 0 0 0 GPRESSURE: 453100 0 0 0 0 0 0 0 0 0 PRESSAVG: 453100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453100 0 0 0 0 0 0 0 0 0 ENERGY: 453100 3671.2242 6031.5098 5140.1977 1176.0284 -48.4651 -1772.3092 0.0000 11355.6359 7077.8693 32631.6910 294.3105 25553.8217 32690.8461 294.9137 PRESSURE: 453200 0 0 0 0 0 0 0 0 0 GPRESSURE: 453200 0 0 0 0 0 0 0 0 0 PRESSAVG: 453200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453200 0 0 0 0 0 0 0 0 0 ENERGY: 453200 3670.7255 6002.1300 5111.3707 1226.1942 -47.7912 -1805.6040 0.0000 11349.5897 7088.7619 32595.3769 294.7634 25506.6150 32652.9416 293.0734 PRESSURE: 453300 0 0 0 0 0 0 0 0 0 GPRESSURE: 453300 0 0 0 0 0 0 0 0 0 PRESSAVG: 453300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453300 0 0 0 0 0 0 0 0 0 ENERGY: 453300 3721.5790 6029.3007 5137.6618 1232.4566 -46.5768 -1815.7638 0.0000 11350.6776 7037.1321 32646.4671 292.6166 25609.3350 32704.2627 293.8286 PRESSURE: 453400 0 0 0 0 0 0 0 0 0 GPRESSURE: 453400 0 0 0 0 0 0 0 0 0 PRESSAVG: 453400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453400 0 0 0 0 0 0 0 0 0 ENERGY: 453400 3713.6385 6049.1655 5121.4042 1243.9750 -46.5256 -1818.6551 0.0000 11344.7220 7187.0388 32794.7632 298.8500 25607.7245 32856.4586 295.1832 PRESSURE: 453500 0 0 0 0 0 0 0 0 0 GPRESSURE: 453500 0 0 0 0 0 0 0 0 0 PRESSAVG: 453500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453500 0 0 0 0 0 0 0 0 0 ENERGY: 453500 3747.5553 5940.3226 5132.1438 1249.4524 -46.2502 -1790.3675 0.0000 11338.9387 7167.3610 32739.1561 298.0317 25571.7951 32801.1004 297.0631 PRESSURE: 453600 0 0 0 0 0 0 0 0 0 GPRESSURE: 453600 0 0 0 0 0 0 0 0 0 PRESSAVG: 453600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453600 0 0 0 0 0 0 0 0 0 ENERGY: 453600 3738.6628 6110.9666 5173.1466 1227.7601 -46.8673 -1826.9090 0.0000 11341.8187 7011.0075 32729.5861 291.5303 25718.5786 32789.7705 295.3654 PRESSURE: 453700 0 0 0 0 0 0 0 0 0 GPRESSURE: 453700 0 0 0 0 0 0 0 0 0 PRESSAVG: 453700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453700 0 0 0 0 0 0 0 0 0 ENERGY: 453700 3689.3916 6047.8463 5122.6125 1240.6489 -46.9413 -1774.4776 0.0000 11355.5065 7142.9057 32777.4927 297.0148 25634.5870 32834.9572 297.7132 PRESSURE: 453800 0 0 0 0 0 0 0 0 0 GPRESSURE: 453800 0 0 0 0 0 0 0 0 0 PRESSAVG: 453800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453800 0 0 0 0 0 0 0 0 0 ENERGY: 453800 3722.4760 6004.0773 5151.3552 1267.3189 -46.1536 -1800.2000 0.0000 11356.7434 7152.5856 32808.2028 297.4174 25655.6172 32867.2060 296.5830 PRESSURE: 453900 0 0 0 0 0 0 0 0 0 GPRESSURE: 453900 0 0 0 0 0 0 0 0 0 PRESSAVG: 453900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453900 0 0 0 0 0 0 0 0 0 ENERGY: 453900 3754.4721 6167.7721 5159.8818 1201.5044 -46.4198 -1845.9894 0.0000 11357.9353 7161.1270 32910.2836 297.7725 25749.1566 32971.4815 298.9449 PRESSURE: 454000 0 0 0 0 0 0 0 0 0 GPRESSURE: 454000 0 0 0 0 0 0 0 0 0 PRESSAVG: 454000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454000 0 0 0 0 0 0 0 0 0 TIMING: 454000 CPU: 8685.54, 0.0191695/step Wall: 8725.63, 0.019237/step, 0.256494 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 454000 3665.7051 6095.2810 5090.5470 1233.1901 -44.5728 -1834.6727 0.0000 11347.9533 7212.7267 32766.1576 299.9181 25553.4309 32828.2203 299.5699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 454000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 454000 WRITING COORDINATES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 454100 0 0 0 0 0 0 0 0 0 GPRESSURE: 454100 0 0 0 0 0 0 0 0 0 PRESSAVG: 454100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454100 0 0 0 0 0 0 0 0 0 ENERGY: 454100 3694.2136 6046.7174 5141.2676 1257.9760 -43.8795 -1859.9750 0.0000 11358.7863 7119.8002 32714.9066 296.0541 25595.1065 32777.9604 296.8790 PRESSURE: 454200 0 0 0 0 0 0 0 0 0 GPRESSURE: 454200 0 0 0 0 0 0 0 0 0 PRESSAVG: 454200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454200 0 0 0 0 0 0 0 0 0 ENERGY: 454200 3678.2170 6002.2512 5173.1898 1257.7312 -44.5234 -1800.3705 0.0000 11355.3329 7070.0000 32691.8282 293.9833 25621.8282 32745.2284 296.0443 PRESSURE: 454300 0 0 0 0 0 0 0 0 0 GPRESSURE: 454300 0 0 0 0 0 0 0 0 0 PRESSAVG: 454300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454300 0 0 0 0 0 0 0 0 0 ENERGY: 454300 3736.9818 5996.8403 5122.6587 1202.9688 -44.1627 -1826.3590 0.0000 11350.7792 7294.3786 32834.0857 303.3134 25539.7071 32900.4000 296.6955 PRESSURE: 454400 0 0 0 0 0 0 0 0 0 GPRESSURE: 454400 0 0 0 0 0 0 0 0 0 PRESSAVG: 454400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454400 0 0 0 0 0 0 0 0 0 ENERGY: 454400 3706.3922 6059.0505 5157.4967 1255.2664 -46.0139 -1774.1928 0.0000 11360.9619 7177.1515 32896.1125 298.4388 25718.9610 32951.6146 299.5432 PRESSURE: 454500 0 0 0 0 0 0 0 0 0 GPRESSURE: 454500 0 0 0 0 0 0 0 0 0 PRESSAVG: 454500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454500 0 0 0 0 0 0 0 0 0 ENERGY: 454500 3750.3645 5993.5772 5199.9659 1236.1166 -45.3839 -1789.2827 0.0000 11361.3191 7214.5621 32921.2388 299.9944 25706.6768 32975.5449 301.1062 PRESSURE: 454600 0 0 0 0 0 0 0 0 0 GPRESSURE: 454600 0 0 0 0 0 0 0 0 0 PRESSAVG: 454600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454600 0 0 0 0 0 0 0 0 0 ENERGY: 454600 3738.4314 6032.9664 5132.6538 1259.5475 -46.9809 -1833.3526 0.0000 11360.9998 7150.9792 32795.2445 297.3506 25644.2653 32856.5450 299.7790 PRESSURE: 454700 0 0 0 0 0 0 0 0 0 GPRESSURE: 454700 0 0 0 0 0 0 0 0 0 PRESSAVG: 454700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454700 0 0 0 0 0 0 0 0 0 ENERGY: 454700 3653.4118 6209.9606 5146.9951 1251.4516 -46.6160 -1829.0194 0.0000 11359.0892 7147.8071 32893.0799 297.2187 25745.2728 32955.4393 298.4609 PRESSURE: 454800 0 0 0 0 0 0 0 0 0 GPRESSURE: 454800 0 0 0 0 0 0 0 0 0 PRESSAVG: 454800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454800 0 0 0 0 0 0 0 0 0 ENERGY: 454800 3765.2976 6077.5461 5164.3857 1230.5424 -45.0957 -1820.9056 0.0000 11348.1729 7150.8066 32870.7501 297.3434 25719.9434 32930.7253 299.5306 PRESSURE: 454900 0 0 0 0 0 0 0 0 0 GPRESSURE: 454900 0 0 0 0 0 0 0 0 0 PRESSAVG: 454900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454900 0 0 0 0 0 0 0 0 0 ENERGY: 454900 3782.2758 5934.0163 5172.6382 1225.9099 -46.6449 -1772.3933 0.0000 11351.3941 7200.4607 32847.6569 299.4081 25647.1961 32911.2765 299.9008 PRESSURE: 455000 0 0 0 0 0 0 0 0 0 GPRESSURE: 455000 0 0 0 0 0 0 0 0 0 PRESSAVG: 455000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455000 0 0 0 0 0 0 0 0 0 TIMING: 455000 CPU: 8704.69, 0.0191547/step Wall: 8744.9, 0.0192643/step, 0.251506 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 455000 3714.0885 6022.4555 5170.7313 1250.8564 -45.6054 -1806.7744 0.0000 11350.7441 7084.2353 32740.7313 294.5752 25656.4960 32804.0667 298.3778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 455100 0 0 0 0 0 0 0 0 0 GPRESSURE: 455100 0 0 0 0 0 0 0 0 0 PRESSAVG: 455100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455100 0 0 0 0 0 0 0 0 0 ENERGY: 455100 3687.0304 6100.2923 5173.2543 1256.8334 -45.0511 -1874.5656 0.0000 11357.4046 7161.9107 32817.1091 297.8051 25655.1984 32881.4753 298.6240 PRESSURE: 455200 0 0 0 0 0 0 0 0 0 GPRESSURE: 455200 0 0 0 0 0 0 0 0 0 PRESSAVG: 455200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455200 0 0 0 0 0 0 0 0 0 ENERGY: 455200 3705.7571 6127.2817 5132.9260 1209.6342 -44.5398 -1886.2805 0.0000 11355.2853 7196.5559 32796.6199 299.2457 25600.0641 32866.7356 297.5863 PRESSURE: 455300 0 0 0 0 0 0 0 0 0 GPRESSURE: 455300 0 0 0 0 0 0 0 0 0 PRESSAVG: 455300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455300 0 0 0 0 0 0 0 0 0 ENERGY: 455300 3824.3505 6127.7652 5145.8589 1221.0730 -46.7900 -1851.7451 0.0000 11356.5944 7099.8900 32876.9969 295.2262 25777.1069 32940.9138 298.7635 PRESSURE: 455400 0 0 0 0 0 0 0 0 0 GPRESSURE: 455400 0 0 0 0 0 0 0 0 0 PRESSAVG: 455400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455400 0 0 0 0 0 0 0 0 0 ENERGY: 455400 3760.0913 5980.3654 5154.7524 1271.8274 -45.9611 -1766.4789 0.0000 11355.7635 7282.6194 32992.9795 302.8244 25710.3601 33056.6455 300.1644 PRESSURE: 455500 0 0 0 0 0 0 0 0 0 GPRESSURE: 455500 0 0 0 0 0 0 0 0 0 PRESSAVG: 455500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455500 0 0 0 0 0 0 0 0 0 ENERGY: 455500 3807.2925 5973.7826 5142.2605 1271.5286 -47.4450 -1818.2890 0.0000 11370.7248 7170.8832 32870.7381 298.1782 25699.8549 32932.6768 299.8397 PRESSURE: 455600 0 0 0 0 0 0 0 0 0 GPRESSURE: 455600 0 0 0 0 0 0 0 0 0 PRESSAVG: 455600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455600 0 0 0 0 0 0 0 0 0 ENERGY: 455600 3771.5149 6052.9406 5161.2803 1246.4341 -48.0067 -1836.1122 0.0000 11373.1085 7258.0414 32979.2009 301.8024 25721.1594 33035.6079 301.7795 PRESSURE: 455700 0 0 0 0 0 0 0 0 0 GPRESSURE: 455700 0 0 0 0 0 0 0 0 0 PRESSAVG: 455700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455700 0 0 0 0 0 0 0 0 0 ENERGY: 455700 3742.2802 6022.3430 5133.8832 1284.0079 -46.1714 -1776.7592 0.0000 11366.8328 7239.4091 32965.8256 301.0276 25726.4165 33029.8889 302.0155 PRESSURE: 455800 0 0 0 0 0 0 0 0 0 GPRESSURE: 455800 0 0 0 0 0 0 0 0 0 PRESSAVG: 455800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455800 0 0 0 0 0 0 0 0 0 ENERGY: 455800 3776.6053 6148.4765 5102.9074 1203.9255 -47.5661 -1801.3717 0.0000 11367.7072 7253.5149 33004.1990 301.6142 25750.6841 33070.5332 302.1083 PRESSURE: 455900 0 0 0 0 0 0 0 0 0 GPRESSURE: 455900 0 0 0 0 0 0 0 0 0 PRESSAVG: 455900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455900 0 0 0 0 0 0 0 0 0 ENERGY: 455900 3751.0728 6033.0074 5166.4783 1254.9986 -45.7095 -1849.6793 0.0000 11359.8987 7242.7485 32912.8156 301.1665 25670.0670 32974.5651 300.4730 PRESSURE: 456000 0 0 0 0 0 0 0 0 0 GPRESSURE: 456000 0 0 0 0 0 0 0 0 0 PRESSAVG: 456000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456000 0 0 0 0 0 0 0 0 0 TIMING: 456000 CPU: 8723.84, 0.0191505/step Wall: 8764.12, 0.0192201/step, 0.24559 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 456000 3795.5800 6005.2788 5150.0021 1230.5758 -45.5307 -1791.6067 0.0000 11359.6699 7231.7674 32935.7366 300.7099 25703.9692 32993.4002 300.9108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 456000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 456000 WRITING COORDINATES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 456100 0 0 0 0 0 0 0 0 0 GPRESSURE: 456100 0 0 0 0 0 0 0 0 0 PRESSAVG: 456100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456100 0 0 0 0 0 0 0 0 0 ENERGY: 456100 3747.2196 6111.4850 5166.3689 1256.1814 -46.7267 -1778.9538 0.0000 11353.8026 7195.9460 33005.3230 299.2204 25809.3770 33068.6308 300.6571 PRESSURE: 456200 0 0 0 0 0 0 0 0 0 GPRESSURE: 456200 0 0 0 0 0 0 0 0 0 PRESSAVG: 456200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456200 0 0 0 0 0 0 0 0 0 ENERGY: 456200 3780.5291 6001.8655 5140.3696 1262.9438 -47.2333 -1790.5611 0.0000 11344.5729 7270.6121 32963.0987 302.3251 25692.4866 33020.8535 302.4143 LDB: ============= START OF LOAD BALANCING ============== 8770.03 LDB: ============== END OF LOAD BALANCING =============== 8770.05 LDB: =============== DONE WITH MIGRATION ================ 8770.06 PRESSURE: 456300 0 0 0 0 0 0 0 0 0 GPRESSURE: 456300 0 0 0 0 0 0 0 0 0 PRESSAVG: 456300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456300 0 0 0 0 0 0 0 0 0 ENERGY: 456300 3738.1358 6113.7032 5146.3299 1264.0033 -46.4839 -1837.6915 0.0000 11351.8004 7139.3941 32869.1914 296.8688 25729.7972 32926.0566 300.7269 LDB: ============= START OF LOAD BALANCING ============== 8772 LDB: ============== END OF LOAD BALANCING =============== 8772 LDB: =============== DONE WITH MIGRATION ================ 8772 PRESSURE: 456400 0 0 0 0 0 0 0 0 0 GPRESSURE: 456400 0 0 0 0 0 0 0 0 0 PRESSAVG: 456400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456400 0 0 0 0 0 0 0 0 0 ENERGY: 456400 3808.3589 6080.8469 5092.9347 1223.3933 -46.4110 -1816.1623 0.0000 11343.0640 7154.4246 32840.4492 297.4938 25686.0245 32895.0888 298.3969 PRESSURE: 456500 0 0 0 0 0 0 0 0 0 GPRESSURE: 456500 0 0 0 0 0 0 0 0 0 PRESSAVG: 456500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456500 0 0 0 0 0 0 0 0 0 ENERGY: 456500 3694.0236 6118.3844 5118.6362 1219.9655 -45.5610 -1843.8717 0.0000 11342.9039 7230.5427 32835.0234 300.6589 25604.4807 32901.9054 298.6504 PRESSURE: 456600 0 0 0 0 0 0 0 0 0 GPRESSURE: 456600 0 0 0 0 0 0 0 0 0 PRESSAVG: 456600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456600 0 0 0 0 0 0 0 0 0 ENERGY: 456600 3648.5065 5991.3024 5137.8082 1247.4298 -46.0267 -1805.5818 0.0000 11337.5526 7197.2878 32708.2788 299.2762 25510.9910 32768.1458 297.6191 PRESSURE: 456700 0 0 0 0 0 0 0 0 0 GPRESSURE: 456700 0 0 0 0 0 0 0 0 0 PRESSAVG: 456700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456700 0 0 0 0 0 0 0 0 0 ENERGY: 456700 3767.4895 6072.3846 5128.9023 1236.5560 -44.6809 -1773.1890 0.0000 11325.7608 7068.7258 32781.9492 293.9303 25713.2233 32843.5358 296.5191 PRESSURE: 456800 0 0 0 0 0 0 0 0 0 GPRESSURE: 456800 0 0 0 0 0 0 0 0 0 PRESSAVG: 456800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456800 0 0 0 0 0 0 0 0 0 ENERGY: 456800 3717.7139 6069.9785 5152.2779 1276.4998 -46.0798 -1805.0702 0.0000 11330.4289 7232.9879 32928.7369 300.7606 25695.7490 32993.9782 299.9113 PRESSURE: 456900 0 0 0 0 0 0 0 0 0 GPRESSURE: 456900 0 0 0 0 0 0 0 0 0 PRESSAVG: 456900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456900 0 0 0 0 0 0 0 0 0 ENERGY: 456900 3742.2642 6072.5927 5144.7981 1217.8289 -47.1513 -1741.7612 0.0000 11333.3691 7172.7081 32894.6489 298.2541 25721.9407 32961.6084 299.7468 PRESSURE: 457000 0 0 0 0 0 0 0 0 0 GPRESSURE: 457000 0 0 0 0 0 0 0 0 0 PRESSAVG: 457000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457000 0 0 0 0 0 0 0 0 0 TIMING: 457000 CPU: 8743.06, 0.0192171/step Wall: 8783.44, 0.0193162/step, 0.241453 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 457000 3787.0041 6007.5903 5158.9431 1213.9507 -45.5101 -1806.7022 0.0000 11337.7236 7272.0616 32925.0610 302.3854 25652.9994 32985.0226 300.6568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 457000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 457000 WRITING COORDINATES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 457100 0 0 0 0 0 0 0 0 0 GPRESSURE: 457100 0 0 0 0 0 0 0 0 0 PRESSAVG: 457100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457100 0 0 0 0 0 0 0 0 0 ENERGY: 457100 3682.5582 6087.5000 5162.5866 1257.8217 -45.8709 -1771.0785 0.0000 11330.9325 7303.3497 33007.7993 303.6864 25704.4496 33072.0733 302.4433 PRESSURE: 457200 0 0 0 0 0 0 0 0 0 GPRESSURE: 457200 0 0 0 0 0 0 0 0 0 PRESSAVG: 457200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457200 0 0 0 0 0 0 0 0 0 ENERGY: 457200 3777.6260 6096.9810 5160.0915 1236.3843 -45.3544 -1817.0907 0.0000 11338.0377 7232.3408 32979.0162 300.7337 25746.6754 33040.3307 301.4044 PRESSURE: 457300 0 0 0 0 0 0 0 0 0 GPRESSURE: 457300 0 0 0 0 0 0 0 0 0 PRESSAVG: 457300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457300 0 0 0 0 0 0 0 0 0 ENERGY: 457300 3657.6657 6086.5538 5190.2947 1249.1947 -43.3064 -1768.0130 0.0000 11341.9932 7216.1852 32930.5678 300.0619 25714.3826 32994.8181 300.6668 PRESSURE: 457400 0 0 0 0 0 0 0 0 0 GPRESSURE: 457400 0 0 0 0 0 0 0 0 0 PRESSAVG: 457400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457400 0 0 0 0 0 0 0 0 0 ENERGY: 457400 3753.0253 6024.5890 5164.2532 1272.1112 -45.1450 -1851.2511 0.0000 11354.3677 7210.0053 32881.9555 299.8050 25671.9502 32945.5146 299.8351 PRESSURE: 457500 0 0 0 0 0 0 0 0 0 GPRESSURE: 457500 0 0 0 0 0 0 0 0 0 PRESSAVG: 457500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457500 0 0 0 0 0 0 0 0 0 ENERGY: 457500 3649.1845 6127.8025 5088.4562 1229.0106 -45.5882 -1762.7926 0.0000 11355.0395 7232.1113 32873.2238 300.7242 25641.1125 32936.0379 299.8228 PRESSURE: 457600 0 0 0 0 0 0 0 0 0 GPRESSURE: 457600 0 0 0 0 0 0 0 0 0 PRESSAVG: 457600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457600 0 0 0 0 0 0 0 0 0 ENERGY: 457600 3718.8312 6100.1718 5149.8148 1211.1172 -45.3261 -1815.9171 0.0000 11355.1430 7220.3041 32894.1390 300.2332 25673.8348 32953.6534 299.6700 PRESSURE: 457700 0 0 0 0 0 0 0 0 0 GPRESSURE: 457700 0 0 0 0 0 0 0 0 0 PRESSAVG: 457700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457700 0 0 0 0 0 0 0 0 0 ENERGY: 457700 3741.0414 6139.8045 5144.8046 1200.2961 -46.6941 -1767.0253 0.0000 11359.9096 7197.1653 32969.3023 299.2711 25772.1369 33024.7747 300.2968 PRESSURE: 457800 0 0 0 0 0 0 0 0 0 GPRESSURE: 457800 0 0 0 0 0 0 0 0 0 PRESSAVG: 457800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457800 0 0 0 0 0 0 0 0 0 ENERGY: 457800 3808.4825 6073.7829 5145.9538 1247.2783 -46.0032 -1799.4074 0.0000 11354.3155 7197.8733 32982.2757 299.3005 25784.4024 33040.1488 301.2572 PRESSURE: 457900 0 0 0 0 0 0 0 0 0 GPRESSURE: 457900 0 0 0 0 0 0 0 0 0 PRESSAVG: 457900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457900 0 0 0 0 0 0 0 0 0 ENERGY: 457900 3760.6782 6148.2633 5150.0761 1230.8882 -46.2729 -1814.4232 0.0000 11362.2758 7168.0906 32959.5762 298.0621 25791.4856 33012.5659 301.5103 PRESSURE: 458000 0 0 0 0 0 0 0 0 0 GPRESSURE: 458000 0 0 0 0 0 0 0 0 0 PRESSAVG: 458000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458000 0 0 0 0 0 0 0 0 0 TIMING: 458000 CPU: 8762.23, 0.0191706/step Wall: 8802.69, 0.0192595/step, 0.235394 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 458000 3681.5570 6109.1027 5147.2799 1213.0627 -48.5375 -1798.9129 0.0000 11362.4872 7278.5915 32944.6304 302.6569 25666.0390 33003.8624 302.4285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 458000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 458000 WRITING COORDINATES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 458100 0 0 0 0 0 0 0 0 0 GPRESSURE: 458100 0 0 0 0 0 0 0 0 0 PRESSAVG: 458100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458100 0 0 0 0 0 0 0 0 0 ENERGY: 458100 3838.0224 6105.9138 5157.5389 1271.2073 -47.5722 -1906.5223 0.0000 11362.5167 7127.9854 32909.0900 296.3944 25781.1046 32972.5149 301.7349 PRESSURE: 458200 0 0 0 0 0 0 0 0 0 GPRESSURE: 458200 0 0 0 0 0 0 0 0 0 PRESSAVG: 458200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458200 0 0 0 0 0 0 0 0 0 ENERGY: 458200 3714.2934 5961.7155 5173.0326 1283.4336 -48.4953 -1807.6031 0.0000 11364.0794 7228.2003 32868.6563 300.5615 25640.4559 32936.3978 299.9367 PRESSURE: 458300 0 0 0 0 0 0 0 0 0 GPRESSURE: 458300 0 0 0 0 0 0 0 0 0 PRESSAVG: 458300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458300 0 0 0 0 0 0 0 0 0 ENERGY: 458300 3755.2762 6004.4061 5110.0114 1246.7728 -48.7365 -1752.3505 0.0000 11365.1812 7236.4448 32917.0054 300.9044 25680.5607 32973.9282 299.1146 PRESSURE: 458400 0 0 0 0 0 0 0 0 0 GPRESSURE: 458400 0 0 0 0 0 0 0 0 0 PRESSAVG: 458400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458400 0 0 0 0 0 0 0 0 0 ENERGY: 458400 3707.1048 6025.4293 5178.2384 1206.5677 -47.8612 -1803.2017 0.0000 11361.7977 7277.7663 32905.8413 302.6226 25628.0750 32961.5693 300.5757 PRESSURE: 458500 0 0 0 0 0 0 0 0 0 GPRESSURE: 458500 0 0 0 0 0 0 0 0 0 PRESSAVG: 458500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458500 0 0 0 0 0 0 0 0 0 ENERGY: 458500 3801.8717 6015.8866 5177.0402 1210.9031 -47.5601 -1853.6342 0.0000 11367.8812 7174.9115 32847.3001 298.3457 25672.3885 32904.9917 299.1802 PRESSURE: 458600 0 0 0 0 0 0 0 0 0 GPRESSURE: 458600 0 0 0 0 0 0 0 0 0 PRESSAVG: 458600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458600 0 0 0 0 0 0 0 0 0 ENERGY: 458600 3774.6501 6127.2255 5118.6233 1234.2290 -48.5027 -1899.1862 0.0000 11371.6991 7274.7222 32953.4601 302.4960 25678.7379 33023.9392 300.4508 PRESSURE: 458700 0 0 0 0 0 0 0 0 0 GPRESSURE: 458700 0 0 0 0 0 0 0 0 0 PRESSAVG: 458700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458700 0 0 0 0 0 0 0 0 0 ENERGY: 458700 3780.3596 6090.7867 5077.5501 1205.0344 -47.7564 -1815.5657 0.0000 11371.8710 7230.0927 32892.3724 300.6402 25662.2796 32966.0266 300.4361 PRESSURE: 458800 0 0 0 0 0 0 0 0 0 GPRESSURE: 458800 0 0 0 0 0 0 0 0 0 PRESSAVG: 458800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458800 0 0 0 0 0 0 0 0 0 ENERGY: 458800 3736.9411 6152.3205 5098.1899 1225.9144 -44.4783 -1763.1745 0.0000 11367.1092 7189.6887 32962.5110 298.9602 25772.8223 33024.3244 300.8390 PRESSURE: 458900 0 0 0 0 0 0 0 0 0 GPRESSURE: 458900 0 0 0 0 0 0 0 0 0 PRESSAVG: 458900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458900 0 0 0 0 0 0 0 0 0 ENERGY: 458900 3682.2908 6012.9751 5152.7848 1204.0202 -47.6058 -1792.4203 0.0000 11363.4418 7316.2928 32891.7794 304.2246 25575.4866 32958.3480 300.2962 PRESSURE: 459000 0 0 0 0 0 0 0 0 0 GPRESSURE: 459000 0 0 0 0 0 0 0 0 0 PRESSAVG: 459000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459000 0 0 0 0 0 0 0 0 0 TIMING: 459000 CPU: 8781.41, 0.0191823/step Wall: 8821.97, 0.0192709/step, 0.23018 hours remaining, 98.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 459000 3729.4718 6121.5877 5141.4095 1176.0606 -50.0849 -1724.7071 0.0000 11358.7509 7287.2756 33039.7640 303.0180 25752.4884 33100.5642 301.2101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 459000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 459000 WRITING COORDINATES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 459100 0 0 0 0 0 0 0 0 0 GPRESSURE: 459100 0 0 0 0 0 0 0 0 0 PRESSAVG: 459100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459100 0 0 0 0 0 0 0 0 0 ENERGY: 459100 3778.3850 6062.7706 5131.9495 1230.4836 -49.2072 -1779.0540 0.0000 11358.6388 7230.6468 32964.6130 300.6633 25733.9662 33029.2441 302.8721 PRESSURE: 459200 0 0 0 0 0 0 0 0 0 GPRESSURE: 459200 0 0 0 0 0 0 0 0 0 PRESSAVG: 459200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459200 0 0 0 0 0 0 0 0 0 ENERGY: 459200 3748.6044 6102.8663 5169.9038 1238.0719 -48.9005 -1821.9410 0.0000 11355.9597 7257.4598 33002.0245 301.7782 25744.5647 33070.5153 302.5805 PRESSURE: 459300 0 0 0 0 0 0 0 0 0 GPRESSURE: 459300 0 0 0 0 0 0 0 0 0 PRESSAVG: 459300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459300 0 0 0 0 0 0 0 0 0 ENERGY: 459300 3860.0753 6038.5530 5132.4219 1267.9043 -48.8701 -1848.7976 0.0000 11364.6739 7198.5738 32964.5344 299.3296 25765.9606 33029.1317 301.8402 PRESSURE: 459400 0 0 0 0 0 0 0 0 0 GPRESSURE: 459400 0 0 0 0 0 0 0 0 0 PRESSAVG: 459400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459400 0 0 0 0 0 0 0 0 0 ENERGY: 459400 3758.3565 6099.6898 5195.8404 1210.4461 -46.9879 -1795.2007 0.0000 11366.8490 7202.2665 32991.2597 299.4832 25788.9933 33049.4467 301.5838 PRESSURE: 459500 0 0 0 0 0 0 0 0 0 GPRESSURE: 459500 0 0 0 0 0 0 0 0 0 PRESSAVG: 459500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459500 0 0 0 0 0 0 0 0 0 ENERGY: 459500 3796.5451 5970.9538 5175.3193 1210.7184 -46.6573 -1734.2886 0.0000 11364.9585 7270.9190 33008.4681 302.3379 25737.5492 33074.3152 301.6082 PRESSURE: 459600 0 0 0 0 0 0 0 0 0 GPRESSURE: 459600 0 0 0 0 0 0 0 0 0 PRESSAVG: 459600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459600 0 0 0 0 0 0 0 0 0 ENERGY: 459600 3742.9109 6085.1931 5167.9602 1205.3441 -47.5155 -1805.8176 0.0000 11369.8716 7193.3411 32911.2879 299.1120 25717.9468 32972.7306 301.4530 PRESSURE: 459700 0 0 0 0 0 0 0 0 0 GPRESSURE: 459700 0 0 0 0 0 0 0 0 0 PRESSAVG: 459700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459700 0 0 0 0 0 0 0 0 0 ENERGY: 459700 3709.6679 6109.2429 5147.2278 1236.9570 -48.6627 -1766.0308 0.0000 11374.8267 7222.8742 32986.1030 300.3401 25763.2288 33048.5661 301.2886 PRESSURE: 459800 0 0 0 0 0 0 0 0 0 GPRESSURE: 459800 0 0 0 0 0 0 0 0 0 PRESSAVG: 459800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459800 0 0 0 0 0 0 0 0 0 ENERGY: 459800 3774.4229 6038.4408 5191.6055 1260.8144 -48.1241 -1856.8679 0.0000 11376.7083 7323.3944 33060.3942 304.5199 25736.9998 33125.5400 301.9210 PRESSURE: 459900 0 0 0 0 0 0 0 0 0 GPRESSURE: 459900 0 0 0 0 0 0 0 0 0 PRESSAVG: 459900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459900 0 0 0 0 0 0 0 0 0 ENERGY: 459900 3724.5663 6051.4060 5163.5622 1237.1033 -47.7457 -1750.3429 0.0000 11384.1500 7216.3840 32979.0831 300.0702 25762.6991 33047.9777 301.8351 PRESSURE: 460000 0 0 0 0 0 0 0 0 0 GPRESSURE: 460000 0 0 0 0 0 0 0 0 0 PRESSAVG: 460000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460000 0 0 0 0 0 0 0 0 0 TIMING: 460000 CPU: 8800.58, 0.01917/step Wall: 8841.2, 0.0192375/step, 0.224437 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460000 3749.4326 6080.2007 5204.8152 1233.3426 -46.1823 -1855.4094 0.0000 11379.7297 7269.3538 33015.2828 302.2728 25745.9290 33077.7250 301.5127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 460100 0 0 0 0 0 0 0 0 0 GPRESSURE: 460100 0 0 0 0 0 0 0 0 0 PRESSAVG: 460100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460100 0 0 0 0 0 0 0 0 0 ENERGY: 460100 3714.8166 6135.3371 5125.3619 1253.5309 -45.8366 -1877.1590 0.0000 11372.8743 7277.7339 32956.6591 302.6212 25678.9252 33023.6042 301.7632 PRESSURE: 460200 0 0 0 0 0 0 0 0 0 GPRESSURE: 460200 0 0 0 0 0 0 0 0 0 PRESSAVG: 460200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460200 0 0 0 0 0 0 0 0 0 ENERGY: 460200 3749.7132 6052.9806 5154.5493 1246.0561 -46.7325 -1841.0640 0.0000 11377.6037 7174.2994 32867.4057 298.3203 25693.1064 32929.3985 300.0341 LDB: ============= START OF LOAD BALANCING ============== 8847.09 LDB: ============== END OF LOAD BALANCING =============== 8847.09 LDB: =============== DONE WITH MIGRATION ================ 8847.09 PRESSURE: 460300 0 0 0 0 0 0 0 0 0 GPRESSURE: 460300 0 0 0 0 0 0 0 0 0 PRESSAVG: 460300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460300 0 0 0 0 0 0 0 0 0 ENERGY: 460300 3753.4720 6037.2069 5116.3459 1249.9093 -45.9309 -1797.7041 0.0000 11373.7783 7180.6519 32867.7294 298.5844 25687.0774 32928.2503 299.6946 LDB: ============= START OF LOAD BALANCING ============== 8849.02 LDB: ============== END OF LOAD BALANCING =============== 8849.02 LDB: =============== DONE WITH MIGRATION ================ 8849.02 PRESSURE: 460400 0 0 0 0 0 0 0 0 0 GPRESSURE: 460400 0 0 0 0 0 0 0 0 0 PRESSAVG: 460400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460400 0 0 0 0 0 0 0 0 0 ENERGY: 460400 3754.7742 6150.2327 5145.3697 1201.9958 -49.3572 -1812.5459 0.0000 11377.0134 7146.4055 32913.8883 297.1604 25767.4827 32983.7823 299.8529 PRESSURE: 460500 0 0 0 0 0 0 0 0 0 GPRESSURE: 460500 0 0 0 0 0 0 0 0 0 PRESSAVG: 460500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460500 0 0 0 0 0 0 0 0 0 ENERGY: 460500 3752.8580 6134.0700 5116.0888 1175.4215 -48.4674 -1774.6973 0.0000 11375.5344 7210.1539 32940.9620 299.8111 25730.8081 33001.0057 300.0487 PRESSURE: 460600 0 0 0 0 0 0 0 0 0 GPRESSURE: 460600 0 0 0 0 0 0 0 0 0 PRESSAVG: 460600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460600 0 0 0 0 0 0 0 0 0 ENERGY: 460600 3757.4514 6120.9367 5124.5944 1259.4373 -46.2950 -1789.2076 0.0000 11371.8302 7130.0076 32928.7550 296.4785 25798.7474 32987.5924 301.0890 PRESSURE: 460700 0 0 0 0 0 0 0 0 0 GPRESSURE: 460700 0 0 0 0 0 0 0 0 0 PRESSAVG: 460700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460700 0 0 0 0 0 0 0 0 0 ENERGY: 460700 3815.1397 5978.3193 5124.6116 1239.0561 -44.3421 -1782.9008 0.0000 11367.0718 7259.0468 32956.0023 301.8442 25696.9555 33017.8813 300.1348 PRESSURE: 460800 0 0 0 0 0 0 0 0 0 GPRESSURE: 460800 0 0 0 0 0 0 0 0 0 PRESSAVG: 460800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460800 0 0 0 0 0 0 0 0 0 ENERGY: 460800 3739.4219 6121.7845 5151.3876 1214.5244 -45.8333 -1783.0286 0.0000 11371.9789 7153.5555 32923.7910 297.4577 25770.2355 32980.5980 300.6409 PRESSURE: 460900 0 0 0 0 0 0 0 0 0 GPRESSURE: 460900 0 0 0 0 0 0 0 0 0 PRESSAVG: 460900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460900 0 0 0 0 0 0 0 0 0 ENERGY: 460900 3746.8128 5992.7810 5142.0124 1232.0972 -45.6468 -1802.8161 0.0000 11370.8071 7255.3816 32891.4292 301.6918 25636.0476 32950.1603 299.9414 PRESSURE: 461000 0 0 0 0 0 0 0 0 0 GPRESSURE: 461000 0 0 0 0 0 0 0 0 0 PRESSAVG: 461000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461000 0 0 0 0 0 0 0 0 0 TIMING: 461000 CPU: 8819.72, 0.0191316/step Wall: 8860.4, 0.0192005/step, 0.218672 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 461000 3755.9263 6035.9293 5178.0856 1248.3692 -45.6832 -1848.0649 0.0000 11367.3785 7127.7756 32819.7163 296.3857 25691.9407 32881.8157 298.8533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 461000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 461000 WRITING COORDINATES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 461100 0 0 0 0 0 0 0 0 0 GPRESSURE: 461100 0 0 0 0 0 0 0 0 0 PRESSAVG: 461100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461100 0 0 0 0 0 0 0 0 0 ENERGY: 461100 3732.6118 5990.0751 5134.9609 1258.4803 -45.6846 -1816.1697 0.0000 11377.0008 7163.8578 32795.1323 297.8861 25631.2745 32859.0067 297.6727 PRESSURE: 461200 0 0 0 0 0 0 0 0 0 GPRESSURE: 461200 0 0 0 0 0 0 0 0 0 PRESSAVG: 461200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461200 0 0 0 0 0 0 0 0 0 ENERGY: 461200 3706.5781 6087.5748 5120.3109 1238.8650 -44.1184 -1870.8558 0.0000 11367.3646 7211.3951 32817.1142 299.8628 25605.7191 32883.9994 298.2908 PRESSURE: 461300 0 0 0 0 0 0 0 0 0 GPRESSURE: 461300 0 0 0 0 0 0 0 0 0 PRESSAVG: 461300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461300 0 0 0 0 0 0 0 0 0 ENERGY: 461300 3673.9596 6058.2380 5122.3653 1235.3188 -43.0795 -1793.8687 0.0000 11355.8884 7209.2366 32818.0585 299.7730 25608.8219 32881.6884 297.7159 PRESSURE: 461400 0 0 0 0 0 0 0 0 0 GPRESSURE: 461400 0 0 0 0 0 0 0 0 0 PRESSAVG: 461400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461400 0 0 0 0 0 0 0 0 0 ENERGY: 461400 3644.4238 6065.6454 5187.6918 1197.6314 -43.4452 -1804.5510 0.0000 11353.6063 7233.8317 32834.8342 300.7957 25601.0024 32902.0626 299.5380 PRESSURE: 461500 0 0 0 0 0 0 0 0 0 GPRESSURE: 461500 0 0 0 0 0 0 0 0 0 PRESSAVG: 461500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461500 0 0 0 0 0 0 0 0 0 ENERGY: 461500 3709.7736 6031.8163 5163.2933 1212.7747 -45.3617 -1880.4790 0.0000 11356.8655 7207.7124 32756.3950 299.7096 25548.6826 32823.4001 298.9126 PRESSURE: 461600 0 0 0 0 0 0 0 0 0 GPRESSURE: 461600 0 0 0 0 0 0 0 0 0 PRESSAVG: 461600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461600 0 0 0 0 0 0 0 0 0 ENERGY: 461600 3736.3010 6129.2796 5138.8902 1194.2169 -46.4610 -1833.6909 0.0000 11354.9724 7100.8884 32774.3966 295.2677 25673.5082 32832.4113 296.7274 PRESSURE: 461700 0 0 0 0 0 0 0 0 0 GPRESSURE: 461700 0 0 0 0 0 0 0 0 0 PRESSAVG: 461700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461700 0 0 0 0 0 0 0 0 0 ENERGY: 461700 3734.3410 5961.6999 5134.5272 1244.3105 -46.7232 -1790.3699 0.0000 11356.8553 7152.7698 32747.4105 297.4250 25594.6407 32804.5258 297.7355 PRESSURE: 461800 0 0 0 0 0 0 0 0 0 GPRESSURE: 461800 0 0 0 0 0 0 0 0 0 PRESSAVG: 461800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461800 0 0 0 0 0 0 0 0 0 ENERGY: 461800 3704.2632 5949.2215 5166.1731 1204.3195 -47.5642 -1793.3945 0.0000 11367.7010 7190.5263 32741.2458 298.9950 25550.7195 32806.2965 297.3108 PRESSURE: 461900 0 0 0 0 0 0 0 0 0 GPRESSURE: 461900 0 0 0 0 0 0 0 0 0 PRESSAVG: 461900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461900 0 0 0 0 0 0 0 0 0 ENERGY: 461900 3666.8763 6020.5867 5161.1946 1188.5369 -47.1113 -1811.6160 0.0000 11365.4372 7198.4491 32742.3537 299.3244 25543.9045 32799.4236 296.5880 PRESSURE: 462000 0 0 0 0 0 0 0 0 0 GPRESSURE: 462000 0 0 0 0 0 0 0 0 0 PRESSAVG: 462000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462000 0 0 0 0 0 0 0 0 0 TIMING: 462000 CPU: 8838.87, 0.0191554/step Wall: 8879.65, 0.0192494/step, 0.213882 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 462000 3648.5320 5999.0619 5126.9544 1249.1224 -45.1954 -1823.2192 0.0000 11366.5410 7153.9714 32675.7685 297.4750 25521.7971 32732.5542 296.6927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 462000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 462000 WRITING COORDINATES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 462100 0 0 0 0 0 0 0 0 0 GPRESSURE: 462100 0 0 0 0 0 0 0 0 0 PRESSAVG: 462100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462100 0 0 0 0 0 0 0 0 0 ENERGY: 462100 3713.7716 6089.6907 5130.8062 1227.1557 -44.3089 -1785.9141 0.0000 11365.7128 7056.8253 32753.7393 293.4355 25696.9140 32813.4777 297.3867 PRESSURE: 462200 0 0 0 0 0 0 0 0 0 GPRESSURE: 462200 0 0 0 0 0 0 0 0 0 PRESSAVG: 462200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462200 0 0 0 0 0 0 0 0 0 ENERGY: 462200 3692.8035 6176.0676 5170.3199 1189.8842 -44.4901 -1905.0096 0.0000 11359.1590 7082.8402 32721.5746 294.5172 25638.7344 32779.8210 297.6068 PRESSURE: 462300 0 0 0 0 0 0 0 0 0 GPRESSURE: 462300 0 0 0 0 0 0 0 0 0 PRESSAVG: 462300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462300 0 0 0 0 0 0 0 0 0 ENERGY: 462300 3689.7917 6029.3583 5194.0079 1247.5670 -46.7847 -1862.6499 0.0000 11347.3758 7179.7188 32778.3850 298.5456 25598.6662 32834.9870 298.6110 PRESSURE: 462400 0 0 0 0 0 0 0 0 0 GPRESSURE: 462400 0 0 0 0 0 0 0 0 0 PRESSAVG: 462400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462400 0 0 0 0 0 0 0 0 0 ENERGY: 462400 3794.1872 6098.2786 5117.2177 1182.5764 -48.3393 -1861.9883 0.0000 11351.7653 7203.7759 32837.4734 299.5459 25633.6976 32895.6747 299.1576 PRESSURE: 462500 0 0 0 0 0 0 0 0 0 GPRESSURE: 462500 0 0 0 0 0 0 0 0 0 PRESSAVG: 462500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462500 0 0 0 0 0 0 0 0 0 ENERGY: 462500 3717.8809 6060.2948 5101.5668 1238.9515 -47.8468 -1797.8234 0.0000 11351.7109 7159.8328 32784.5676 297.7187 25624.7347 32850.4295 297.8611 PRESSURE: 462600 0 0 0 0 0 0 0 0 0 GPRESSURE: 462600 0 0 0 0 0 0 0 0 0 PRESSAVG: 462600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462600 0 0 0 0 0 0 0 0 0 ENERGY: 462600 3678.4969 5982.8387 5137.5678 1226.6088 -47.4780 -1767.2036 0.0000 11337.8145 7187.9430 32736.5882 298.8876 25548.6452 32803.5226 298.3771 PRESSURE: 462700 0 0 0 0 0 0 0 0 0 GPRESSURE: 462700 0 0 0 0 0 0 0 0 0 PRESSAVG: 462700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462700 0 0 0 0 0 0 0 0 0 ENERGY: 462700 3730.3145 6007.5734 5135.9350 1229.8202 -47.5338 -1837.4140 0.0000 11347.9596 7134.6384 32701.2934 296.6711 25566.6549 32757.7281 296.5503 PRESSURE: 462800 0 0 0 0 0 0 0 0 0 GPRESSURE: 462800 0 0 0 0 0 0 0 0 0 PRESSAVG: 462800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462800 0 0 0 0 0 0 0 0 0 ENERGY: 462800 3708.1715 6169.4689 5123.9780 1203.1302 -47.6434 -1853.4490 0.0000 11337.0381 7114.7714 32755.4657 295.8450 25640.6943 32811.3563 296.5110 PRESSURE: 462900 0 0 0 0 0 0 0 0 0 GPRESSURE: 462900 0 0 0 0 0 0 0 0 0 PRESSAVG: 462900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462900 0 0 0 0 0 0 0 0 0 ENERGY: 462900 3773.9099 6064.0344 5134.6514 1209.4555 -47.6178 -1730.2066 0.0000 11334.8672 7068.9253 32808.0193 293.9386 25739.0940 32868.4534 297.6943 PRESSURE: 463000 0 0 0 0 0 0 0 0 0 GPRESSURE: 463000 0 0 0 0 0 0 0 0 0 PRESSAVG: 463000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463000 0 0 0 0 0 0 0 0 0 TIMING: 463000 CPU: 8858.05, 0.0191778/step Wall: 8898.92, 0.0192659/step, 0.208714 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 463000 3769.5433 6061.0399 5162.5129 1243.4870 -46.7793 -1875.8766 0.0000 11336.2177 7154.1495 32804.2944 297.4824 25650.1449 32862.0645 297.5693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 463000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 463000 WRITING COORDINATES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 463100 0 0 0 0 0 0 0 0 0 GPRESSURE: 463100 0 0 0 0 0 0 0 0 0 PRESSAVG: 463100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463100 0 0 0 0 0 0 0 0 0 ENERGY: 463100 3721.1954 6048.5217 5155.1710 1182.3464 -45.3924 -1830.8786 0.0000 11341.9089 7248.7879 32821.6603 301.4176 25572.8725 32883.9090 298.8767 PRESSURE: 463200 0 0 0 0 0 0 0 0 0 GPRESSURE: 463200 0 0 0 0 0 0 0 0 0 PRESSAVG: 463200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463200 0 0 0 0 0 0 0 0 0 ENERGY: 463200 3728.5536 6087.1088 5098.4658 1206.3449 -46.2356 -1860.0930 0.0000 11343.8589 7239.5512 32797.5546 301.0335 25558.0034 32864.9299 298.3814 PRESSURE: 463300 0 0 0 0 0 0 0 0 0 GPRESSURE: 463300 0 0 0 0 0 0 0 0 0 PRESSAVG: 463300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463300 0 0 0 0 0 0 0 0 0 ENERGY: 463300 3702.0449 6065.8901 5192.0330 1224.5959 -44.9261 -1816.7890 0.0000 11347.5180 7163.7077 32834.0746 297.8798 25670.3668 32898.4712 298.7723 PRESSURE: 463400 0 0 0 0 0 0 0 0 0 GPRESSURE: 463400 0 0 0 0 0 0 0 0 0 PRESSAVG: 463400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463400 0 0 0 0 0 0 0 0 0 ENERGY: 463400 3762.5970 5994.8482 5168.9154 1254.4768 -47.3065 -1806.2771 0.0000 11347.6740 7260.5923 32935.5200 301.9085 25674.9277 32997.0593 300.1945 PRESSURE: 463500 0 0 0 0 0 0 0 0 0 GPRESSURE: 463500 0 0 0 0 0 0 0 0 0 PRESSAVG: 463500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463500 0 0 0 0 0 0 0 0 0 ENERGY: 463500 3715.8916 6074.2633 5152.6912 1223.9588 -45.0942 -1824.7128 0.0000 11343.0266 7280.4159 32920.4404 302.7328 25640.0245 32977.6248 300.5334 PRESSURE: 463600 0 0 0 0 0 0 0 0 0 GPRESSURE: 463600 0 0 0 0 0 0 0 0 0 PRESSAVG: 463600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463600 0 0 0 0 0 0 0 0 0 ENERGY: 463600 3748.5275 6056.6174 5205.9087 1229.0042 -45.3768 -1844.4609 0.0000 11345.2799 7233.8182 32929.3182 300.7952 25695.5000 32991.5903 301.2224 PRESSURE: 463700 0 0 0 0 0 0 0 0 0 GPRESSURE: 463700 0 0 0 0 0 0 0 0 0 PRESSAVG: 463700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463700 0 0 0 0 0 0 0 0 0 ENERGY: 463700 3819.4802 6034.1457 5189.8964 1198.9358 -47.1103 -1800.0607 0.0000 11339.2634 7208.2453 32942.7959 299.7318 25734.5506 33004.2664 301.5437 PRESSURE: 463800 0 0 0 0 0 0 0 0 0 GPRESSURE: 463800 0 0 0 0 0 0 0 0 0 PRESSAVG: 463800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463800 0 0 0 0 0 0 0 0 0 ENERGY: 463800 3717.8245 6062.8184 5195.1893 1227.1500 -46.0000 -1736.5124 0.0000 11331.5741 7280.0776 33032.1215 302.7187 25752.0439 33091.2359 301.6492 PRESSURE: 463900 0 0 0 0 0 0 0 0 0 GPRESSURE: 463900 0 0 0 0 0 0 0 0 0 PRESSAVG: 463900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463900 0 0 0 0 0 0 0 0 0 ENERGY: 463900 3660.0839 6096.5036 5135.7379 1260.0997 -46.8414 -1809.6431 0.0000 11334.9076 7277.6569 32908.5051 302.6180 25630.8482 32977.4922 301.8394 PRESSURE: 464000 0 0 0 0 0 0 0 0 0 GPRESSURE: 464000 0 0 0 0 0 0 0 0 0 PRESSAVG: 464000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464000 0 0 0 0 0 0 0 0 0 TIMING: 464000 CPU: 8877.22, 0.0191717/step Wall: 8918.16, 0.019242/step, 0.20311 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 464000 3770.4982 6028.2303 5149.0379 1212.6838 -47.3638 -1848.2166 0.0000 11334.0857 7281.3494 32880.3048 302.7716 25598.9554 32948.1321 301.1732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 464000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 464000 WRITING COORDINATES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 464100 0 0 0 0 0 0 0 0 0 GPRESSURE: 464100 0 0 0 0 0 0 0 0 0 PRESSAVG: 464100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464100 0 0 0 0 0 0 0 0 0 ENERGY: 464100 3698.4898 6036.0399 5157.7088 1182.0836 -45.9042 -1797.4960 0.0000 11342.4315 7282.9119 32856.2652 302.8366 25573.3533 32924.3419 300.3232 PRESSURE: 464200 0 0 0 0 0 0 0 0 0 GPRESSURE: 464200 0 0 0 0 0 0 0 0 0 PRESSAVG: 464200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464200 0 0 0 0 0 0 0 0 0 ENERGY: 464200 3693.8198 6044.3638 5180.7232 1230.6566 -47.2376 -1789.3369 0.0000 11352.0876 7155.2864 32820.3629 297.5297 25665.0765 32873.5791 299.3008 LDB: ============= START OF LOAD BALANCING ============== 8924.06 LDB: ============== END OF LOAD BALANCING =============== 8924.07 LDB: =============== DONE WITH MIGRATION ================ 8924.07 PRESSURE: 464300 0 0 0 0 0 0 0 0 0 GPRESSURE: 464300 0 0 0 0 0 0 0 0 0 PRESSAVG: 464300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464300 0 0 0 0 0 0 0 0 0 ENERGY: 464300 3707.4297 6072.6509 5161.0282 1231.7257 -46.9553 -1791.8827 0.0000 11351.2991 7170.9677 32856.2634 298.1817 25685.2957 32918.6896 298.8637 LDB: ============= START OF LOAD BALANCING ============== 8926 LDB: ============== END OF LOAD BALANCING =============== 8926 LDB: =============== DONE WITH MIGRATION ================ 8926.03 PRESSURE: 464400 0 0 0 0 0 0 0 0 0 GPRESSURE: 464400 0 0 0 0 0 0 0 0 0 PRESSAVG: 464400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464400 0 0 0 0 0 0 0 0 0 ENERGY: 464400 3783.6728 6044.9658 5140.6686 1254.1453 -46.6722 -1853.8399 0.0000 11354.2505 7204.3842 32881.5752 299.5712 25677.1910 32945.6403 299.3136 PRESSURE: 464500 0 0 0 0 0 0 0 0 0 GPRESSURE: 464500 0 0 0 0 0 0 0 0 0 PRESSAVG: 464500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464500 0 0 0 0 0 0 0 0 0 ENERGY: 464500 3760.2720 6043.1424 5181.4172 1238.8021 -45.4481 -1841.4217 0.0000 11350.3435 7193.2963 32880.4036 299.1102 25687.1073 32946.0164 299.9157 PRESSURE: 464600 0 0 0 0 0 0 0 0 0 GPRESSURE: 464600 0 0 0 0 0 0 0 0 0 PRESSAVG: 464600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464600 0 0 0 0 0 0 0 0 0 ENERGY: 464600 3764.5613 6125.1552 5154.8785 1171.6956 -44.8376 -1906.8012 0.0000 11357.0616 7262.8927 32884.6063 302.0041 25621.7135 32947.7993 300.2015 PRESSURE: 464700 0 0 0 0 0 0 0 0 0 GPRESSURE: 464700 0 0 0 0 0 0 0 0 0 PRESSAVG: 464700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464700 0 0 0 0 0 0 0 0 0 ENERGY: 464700 3718.7426 6054.1414 5151.4323 1277.5134 -44.0246 -1799.8855 0.0000 11352.0754 7128.3664 32838.3614 296.4103 25709.9950 32900.8761 299.5830 PRESSURE: 464800 0 0 0 0 0 0 0 0 0 GPRESSURE: 464800 0 0 0 0 0 0 0 0 0 PRESSAVG: 464800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464800 0 0 0 0 0 0 0 0 0 ENERGY: 464800 3683.7316 6155.2726 5116.7473 1213.1043 -46.3465 -1917.3880 0.0000 11345.2416 7148.1244 32698.4873 297.2318 25550.3629 32762.8507 297.1798 PRESSURE: 464900 0 0 0 0 0 0 0 0 0 GPRESSURE: 464900 0 0 0 0 0 0 0 0 0 PRESSAVG: 464900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464900 0 0 0 0 0 0 0 0 0 ENERGY: 464900 3728.7741 6071.7073 5193.5954 1252.7652 -47.8844 -1844.3393 0.0000 11339.9614 7083.2591 32777.8388 294.5346 25694.5797 32839.9925 297.0765 PRESSURE: 465000 0 0 0 0 0 0 0 0 0 GPRESSURE: 465000 0 0 0 0 0 0 0 0 0 PRESSAVG: 465000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465000 0 0 0 0 0 0 0 0 0 TIMING: 465000 CPU: 8896.37, 0.0191494/step Wall: 8937.41, 0.0192522/step, 0.19787 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 465000 3711.7107 6076.6119 5118.9015 1233.4100 -47.6281 -1849.8065 0.0000 11338.9757 7228.3632 32810.5385 300.5683 25582.1753 32871.3541 297.5481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 465100 0 0 0 0 0 0 0 0 0 GPRESSURE: 465100 0 0 0 0 0 0 0 0 0 PRESSAVG: 465100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465100 0 0 0 0 0 0 0 0 0 ENERGY: 465100 3674.8860 5983.8744 5204.5390 1208.4936 -46.0280 -1758.1109 0.0000 11342.3099 7207.4676 32817.4316 299.6994 25609.9640 32878.4988 298.4083 PRESSURE: 465200 0 0 0 0 0 0 0 0 0 GPRESSURE: 465200 0 0 0 0 0 0 0 0 0 PRESSAVG: 465200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465200 0 0 0 0 0 0 0 0 0 ENERGY: 465200 3703.2579 6174.3582 5184.2871 1227.4565 -47.8451 -1870.2379 0.0000 11345.1003 7188.4090 32904.7859 298.9070 25716.3770 32969.7752 299.8290 PRESSURE: 465300 0 0 0 0 0 0 0 0 0 GPRESSURE: 465300 0 0 0 0 0 0 0 0 0 PRESSAVG: 465300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465300 0 0 0 0 0 0 0 0 0 ENERGY: 465300 3747.5265 6045.5477 5182.9717 1239.9931 -44.9380 -1843.4513 0.0000 11350.6578 7180.2952 32858.6027 298.5696 25678.3075 32922.4510 299.9205 PRESSURE: 465400 0 0 0 0 0 0 0 0 0 GPRESSURE: 465400 0 0 0 0 0 0 0 0 0 PRESSAVG: 465400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465400 0 0 0 0 0 0 0 0 0 ENERGY: 465400 3698.1301 6083.7211 5206.0224 1216.3838 -44.3875 -1839.3176 0.0000 11361.6471 7246.9460 32929.1453 301.3410 25682.1993 32992.2558 299.4323 PRESSURE: 465500 0 0 0 0 0 0 0 0 0 GPRESSURE: 465500 0 0 0 0 0 0 0 0 0 PRESSAVG: 465500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465500 0 0 0 0 0 0 0 0 0 ENERGY: 465500 3710.8158 6177.9809 5162.9765 1197.2800 -45.2520 -1903.2904 0.0000 11362.8848 7241.6450 32905.0407 301.1206 25663.3957 32966.4106 300.4317 PRESSURE: 465600 0 0 0 0 0 0 0 0 0 GPRESSURE: 465600 0 0 0 0 0 0 0 0 0 PRESSAVG: 465600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465600 0 0 0 0 0 0 0 0 0 ENERGY: 465600 3678.5820 6086.1865 5128.4544 1229.0128 -46.5141 -1846.1305 0.0000 11349.4461 7290.3482 32869.3855 303.1458 25579.0373 32933.1635 299.6699 PRESSURE: 465700 0 0 0 0 0 0 0 0 0 GPRESSURE: 465700 0 0 0 0 0 0 0 0 0 PRESSAVG: 465700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465700 0 0 0 0 0 0 0 0 0 ENERGY: 465700 3715.2452 6045.7202 5150.3499 1240.9230 -47.9390 -1796.3662 0.0000 11354.6265 7223.4801 32886.0396 300.3653 25662.5596 32945.1919 298.9389 PRESSURE: 465800 0 0 0 0 0 0 0 0 0 GPRESSURE: 465800 0 0 0 0 0 0 0 0 0 PRESSAVG: 465800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465800 0 0 0 0 0 0 0 0 0 ENERGY: 465800 3753.1388 6056.7938 5174.0665 1224.9141 -47.3895 -1805.6492 0.0000 11355.1660 7146.2287 32857.2692 297.1530 25711.0405 32917.6429 299.5988 PRESSURE: 465900 0 0 0 0 0 0 0 0 0 GPRESSURE: 465900 0 0 0 0 0 0 0 0 0 PRESSAVG: 465900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465900 0 0 0 0 0 0 0 0 0 ENERGY: 465900 3734.6998 6123.6581 5172.8813 1191.0355 -47.6856 -1810.7127 0.0000 11346.0208 7136.4874 32846.3847 296.7480 25709.8973 32904.7351 299.7054 PRESSURE: 466000 0 0 0 0 0 0 0 0 0 GPRESSURE: 466000 0 0 0 0 0 0 0 0 0 PRESSAVG: 466000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466000 0 0 0 0 0 0 0 0 0 TIMING: 466000 CPU: 8915.53, 0.0191577/step Wall: 8956.66, 0.0192455/step, 0.192455 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 466000 3722.7567 6036.6397 5198.4244 1237.0928 -46.6131 -1818.4787 0.0000 11346.2400 7085.5361 32761.5979 294.6293 25676.0618 32826.4843 299.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 466000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 466000 WRITING COORDINATES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 466100 0 0 0 0 0 0 0 0 0 GPRESSURE: 466100 0 0 0 0 0 0 0 0 0 PRESSAVG: 466100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466100 0 0 0 0 0 0 0 0 0 ENERGY: 466100 3768.8036 6029.5180 5178.9658 1221.9151 -46.0759 -1869.7578 0.0000 11344.6149 7137.9276 32765.9113 296.8078 25627.9836 32825.5064 298.0227 PRESSURE: 466200 0 0 0 0 0 0 0 0 0 GPRESSURE: 466200 0 0 0 0 0 0 0 0 0 PRESSAVG: 466200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466200 0 0 0 0 0 0 0 0 0 ENERGY: 466200 3632.0078 5990.8156 5183.0852 1274.0250 -45.8608 -1757.3725 0.0000 11348.5675 7209.6367 32834.9046 299.7896 25625.2679 32895.6933 297.9399 PRESSURE: 466300 0 0 0 0 0 0 0 0 0 GPRESSURE: 466300 0 0 0 0 0 0 0 0 0 PRESSAVG: 466300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466300 0 0 0 0 0 0 0 0 0 ENERGY: 466300 3668.1107 6091.6038 5153.9634 1204.7942 -45.9185 -1777.2943 0.0000 11354.5127 7220.1115 32869.8835 300.2252 25649.7720 32924.2676 300.0435 PRESSURE: 466400 0 0 0 0 0 0 0 0 0 GPRESSURE: 466400 0 0 0 0 0 0 0 0 0 PRESSAVG: 466400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466400 0 0 0 0 0 0 0 0 0 ENERGY: 466400 3758.8655 6047.0017 5166.5642 1268.1801 -47.0653 -1793.3685 0.0000 11357.4469 7093.3876 32851.0122 294.9558 25757.6246 32909.9069 298.3848 PRESSURE: 466500 0 0 0 0 0 0 0 0 0 GPRESSURE: 466500 0 0 0 0 0 0 0 0 0 PRESSAVG: 466500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466500 0 0 0 0 0 0 0 0 0 ENERGY: 466500 3639.9465 6023.2559 5139.4901 1236.4287 -46.9198 -1798.5294 0.0000 11365.0662 7228.7369 32787.4751 300.5839 25558.7382 32850.1195 297.4539 PRESSURE: 466600 0 0 0 0 0 0 0 0 0 GPRESSURE: 466600 0 0 0 0 0 0 0 0 0 PRESSAVG: 466600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466600 0 0 0 0 0 0 0 0 0 ENERGY: 466600 3705.2499 6011.0644 5196.7576 1268.6866 -45.0297 -1808.7114 0.0000 11360.0020 7142.6230 32830.6425 297.0031 25688.0195 32885.9886 299.1006 PRESSURE: 466700 0 0 0 0 0 0 0 0 0 GPRESSURE: 466700 0 0 0 0 0 0 0 0 0 PRESSAVG: 466700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466700 0 0 0 0 0 0 0 0 0 ENERGY: 466700 3732.4838 6001.2699 5164.7805 1240.9417 -44.2743 -1802.4567 0.0000 11357.7762 7154.7048 32805.2260 297.5055 25650.5212 32872.1361 297.4423 PRESSURE: 466800 0 0 0 0 0 0 0 0 0 GPRESSURE: 466800 0 0 0 0 0 0 0 0 0 PRESSAVG: 466800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466800 0 0 0 0 0 0 0 0 0 ENERGY: 466800 3732.1818 6024.0253 5195.1038 1189.8050 -44.5975 -1736.0467 0.0000 11355.8528 7047.6298 32763.9542 293.0531 25716.3244 32819.9170 297.6195 PRESSURE: 466900 0 0 0 0 0 0 0 0 0 GPRESSURE: 466900 0 0 0 0 0 0 0 0 0 PRESSAVG: 466900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466900 0 0 0 0 0 0 0 0 0 ENERGY: 466900 3674.5459 6102.4509 5142.9479 1231.1952 -46.2301 -1841.9719 0.0000 11361.3077 7276.8580 32901.1037 302.5848 25624.2457 32964.3553 298.5668 PRESSURE: 467000 0 0 0 0 0 0 0 0 0 GPRESSURE: 467000 0 0 0 0 0 0 0 0 0 PRESSAVG: 467000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467000 0 0 0 0 0 0 0 0 0 TIMING: 467000 CPU: 8934.67, 0.0191393/step Wall: 8975.88, 0.0192263/step, 0.186923 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 467000 3760.9214 6103.0173 5159.2480 1233.6748 -46.8088 -1840.8459 0.0000 11369.0389 7200.7040 32938.9497 299.4182 25738.2457 33000.9811 300.7379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 467000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 467000 WRITING COORDINATES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 467100 0 0 0 0 0 0 0 0 0 GPRESSURE: 467100 0 0 0 0 0 0 0 0 0 PRESSAVG: 467100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467100 0 0 0 0 0 0 0 0 0 ENERGY: 467100 3779.6838 6105.8851 5169.8446 1201.5984 -48.0876 -1903.4286 0.0000 11366.8914 7269.1446 32941.5317 302.2641 25672.3871 33006.1197 300.8499 PRESSURE: 467200 0 0 0 0 0 0 0 0 0 GPRESSURE: 467200 0 0 0 0 0 0 0 0 0 PRESSAVG: 467200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467200 0 0 0 0 0 0 0 0 0 ENERGY: 467200 3799.6112 6113.5696 5209.3140 1222.6562 -47.0148 -1844.0418 0.0000 11350.6144 7143.0135 32947.7223 297.0193 25804.7088 33013.1636 301.0761 PRESSURE: 467300 0 0 0 0 0 0 0 0 0 GPRESSURE: 467300 0 0 0 0 0 0 0 0 0 PRESSAVG: 467300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467300 0 0 0 0 0 0 0 0 0 ENERGY: 467300 3707.7398 6050.1514 5176.3491 1227.1704 -48.7097 -1776.9952 0.0000 11350.1512 7304.1941 32990.0511 303.7215 25685.8569 33055.6009 301.3033 PRESSURE: 467400 0 0 0 0 0 0 0 0 0 GPRESSURE: 467400 0 0 0 0 0 0 0 0 0 PRESSAVG: 467400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467400 0 0 0 0 0 0 0 0 0 ENERGY: 467400 3697.8204 6149.9662 5132.7515 1216.7895 -46.5385 -1790.3116 0.0000 11351.4154 7349.8922 33061.7851 305.6217 25711.8929 33127.1743 303.2552 PRESSURE: 467500 0 0 0 0 0 0 0 0 0 GPRESSURE: 467500 0 0 0 0 0 0 0 0 0 PRESSAVG: 467500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467500 0 0 0 0 0 0 0 0 0 ENERGY: 467500 3659.5085 6060.2916 5203.5909 1262.8555 -47.8803 -1748.9861 0.0000 11345.2863 7317.1900 33051.8563 304.2619 25734.6663 33112.6819 303.6854 PRESSURE: 467600 0 0 0 0 0 0 0 0 0 GPRESSURE: 467600 0 0 0 0 0 0 0 0 0 PRESSAVG: 467600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467600 0 0 0 0 0 0 0 0 0 ENERGY: 467600 3738.7392 6112.4422 5163.4575 1241.1092 -47.2352 -1790.9347 0.0000 11356.7371 7279.6604 33053.9757 302.7014 25774.3153 33118.5025 302.9192 PRESSURE: 467700 0 0 0 0 0 0 0 0 0 GPRESSURE: 467700 0 0 0 0 0 0 0 0 0 PRESSAVG: 467700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467700 0 0 0 0 0 0 0 0 0 ENERGY: 467700 3752.9752 6083.8801 5193.8139 1228.0163 -47.1316 -1825.0690 0.0000 11352.7060 7328.7130 33067.9040 304.7410 25739.1910 33132.9960 304.0566 PRESSURE: 467800 0 0 0 0 0 0 0 0 0 GPRESSURE: 467800 0 0 0 0 0 0 0 0 0 PRESSAVG: 467800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467800 0 0 0 0 0 0 0 0 0 ENERGY: 467800 3721.2520 6084.7608 5158.4919 1249.8373 -46.9091 -1844.8462 0.0000 11350.5103 7260.6747 32933.7717 301.9119 25673.0970 32998.0426 302.5936 PRESSURE: 467900 0 0 0 0 0 0 0 0 0 GPRESSURE: 467900 0 0 0 0 0 0 0 0 0 PRESSAVG: 467900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467900 0 0 0 0 0 0 0 0 0 ENERGY: 467900 3765.1643 6048.7532 5158.9648 1222.5905 -47.3259 -1810.8500 0.0000 11351.6392 7191.0591 32879.9952 299.0172 25688.9361 32945.4126 299.6273 PRESSURE: 468000 0 0 0 0 0 0 0 0 0 GPRESSURE: 468000 0 0 0 0 0 0 0 0 0 PRESSAVG: 468000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468000 0 0 0 0 0 0 0 0 0 TIMING: 468000 CPU: 8953.81, 0.0191433/step Wall: 8995.1, 0.0192129/step, 0.181455 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 468000 3675.8889 6037.6872 5139.4203 1237.8933 -50.1144 -1720.5381 0.0000 11347.1714 7157.8296 32825.2382 297.6354 25667.4086 32881.4142 298.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 468000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 468000 WRITING COORDINATES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 468100 0 0 0 0 0 0 0 0 0 GPRESSURE: 468100 0 0 0 0 0 0 0 0 0 PRESSAVG: 468100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468100 0 0 0 0 0 0 0 0 0 ENERGY: 468100 3695.0399 6090.5510 5097.6222 1205.1313 -48.4008 -1782.2214 0.0000 11346.8851 7188.1472 32792.7545 298.8961 25604.6073 32852.1413 297.5071 PRESSURE: 468200 0 0 0 0 0 0 0 0 0 GPRESSURE: 468200 0 0 0 0 0 0 0 0 0 PRESSAVG: 468200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468200 0 0 0 0 0 0 0 0 0 ENERGY: 468200 3739.9765 6078.0683 5168.1850 1228.8181 -47.4263 -1848.3106 0.0000 11359.9053 7242.8816 32922.0979 301.1720 25679.2163 32989.2618 299.4687 LDB: ============= START OF LOAD BALANCING ============== 9001 LDB: ============== END OF LOAD BALANCING =============== 9001.01 LDB: =============== DONE WITH MIGRATION ================ 9001.01 PRESSURE: 468300 0 0 0 0 0 0 0 0 0 GPRESSURE: 468300 0 0 0 0 0 0 0 0 0 PRESSAVG: 468300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468300 0 0 0 0 0 0 0 0 0 ENERGY: 468300 3786.8822 6025.2969 5166.6757 1273.2932 -47.2134 -1825.3781 0.0000 11356.2036 7238.3257 32974.0857 300.9826 25735.7600 33033.9208 301.4478 LDB: ============= START OF LOAD BALANCING ============== 9002.95 LDB: ============== END OF LOAD BALANCING =============== 9002.95 LDB: =============== DONE WITH MIGRATION ================ 9002.95 PRESSURE: 468400 0 0 0 0 0 0 0 0 0 GPRESSURE: 468400 0 0 0 0 0 0 0 0 0 PRESSAVG: 468400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468400 0 0 0 0 0 0 0 0 0 ENERGY: 468400 3751.1559 6106.3383 5116.7942 1221.7798 -48.8074 -1823.2074 0.0000 11348.9982 7306.0228 32979.0744 303.7975 25673.0516 33045.0583 302.5341 PRESSURE: 468500 0 0 0 0 0 0 0 0 0 GPRESSURE: 468500 0 0 0 0 0 0 0 0 0 PRESSAVG: 468500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468500 0 0 0 0 0 0 0 0 0 ENERGY: 468500 3675.8878 6064.4852 5174.3447 1257.0865 -49.0186 -1777.4540 0.0000 11352.0751 7205.4582 32902.8649 299.6159 25697.4067 32970.3710 300.9495 PRESSURE: 468600 0 0 0 0 0 0 0 0 0 GPRESSURE: 468600 0 0 0 0 0 0 0 0 0 PRESSAVG: 468600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468600 0 0 0 0 0 0 0 0 0 ENERGY: 468600 3720.8756 6097.7468 5144.9033 1222.2547 -47.4902 -1771.2199 0.0000 11349.0441 7183.0797 32899.1942 298.6854 25716.1145 32962.3054 300.2904 PRESSURE: 468700 0 0 0 0 0 0 0 0 0 GPRESSURE: 468700 0 0 0 0 0 0 0 0 0 PRESSAVG: 468700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468700 0 0 0 0 0 0 0 0 0 ENERGY: 468700 3679.8536 6070.8127 5150.6097 1250.0503 -46.5646 -1845.1512 0.0000 11350.5888 7259.4906 32869.6899 301.8627 25610.1993 32928.3457 300.3220 PRESSURE: 468800 0 0 0 0 0 0 0 0 0 GPRESSURE: 468800 0 0 0 0 0 0 0 0 0 PRESSAVG: 468800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468800 0 0 0 0 0 0 0 0 0 ENERGY: 468800 3660.8524 6071.6319 5139.7865 1204.0943 -45.9484 -1762.7106 0.0000 11361.2270 7249.9799 32878.9130 301.4672 25628.9331 32944.3055 300.1978 PRESSURE: 468900 0 0 0 0 0 0 0 0 0 GPRESSURE: 468900 0 0 0 0 0 0 0 0 0 PRESSAVG: 468900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468900 0 0 0 0 0 0 0 0 0 ENERGY: 468900 3700.0213 6110.6913 5167.0792 1253.6674 -46.8948 -1786.5693 0.0000 11355.5473 7098.8567 32852.3991 295.1832 25753.5424 32908.7898 299.2715 PRESSURE: 469000 0 0 0 0 0 0 0 0 0 GPRESSURE: 469000 0 0 0 0 0 0 0 0 0 PRESSAVG: 469000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469000 0 0 0 0 0 0 0 0 0 TIMING: 469000 CPU: 8972.99, 0.0191767/step Wall: 9014.35, 0.019253/step, 0.176486 hours remaining, 98.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 469000 3689.1863 6066.6061 5194.4541 1151.5030 -47.0105 -1867.7804 0.0000 11369.7406 7313.8500 32870.5492 304.1230 25556.6992 32938.3376 298.1769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 469000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 469000 WRITING COORDINATES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 469100 0 0 0 0 0 0 0 0 0 GPRESSURE: 469100 0 0 0 0 0 0 0 0 0 PRESSAVG: 469100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469100 0 0 0 0 0 0 0 0 0 ENERGY: 469100 3585.2784 6006.7743 5187.2627 1253.6620 -46.7810 -1804.0653 0.0000 11368.9267 7358.8905 32909.9483 305.9959 25551.0579 32979.2940 300.0916 PRESSURE: 469200 0 0 0 0 0 0 0 0 0 GPRESSURE: 469200 0 0 0 0 0 0 0 0 0 PRESSAVG: 469200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469200 0 0 0 0 0 0 0 0 0 ENERGY: 469200 3737.8912 6070.7421 5227.9729 1226.7208 -46.5793 -1847.7366 0.0000 11358.5459 7159.0301 32886.5871 297.6853 25727.5570 32947.4128 300.5623 PRESSURE: 469300 0 0 0 0 0 0 0 0 0 GPRESSURE: 469300 0 0 0 0 0 0 0 0 0 PRESSAVG: 469300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469300 0 0 0 0 0 0 0 0 0 ENERGY: 469300 3719.9941 6140.4527 5208.7420 1204.0688 -46.3117 -1760.2691 0.0000 11354.2245 7155.1227 32976.0240 297.5229 25820.9013 33033.3715 300.8893 PRESSURE: 469400 0 0 0 0 0 0 0 0 0 GPRESSURE: 469400 0 0 0 0 0 0 0 0 0 PRESSAVG: 469400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469400 0 0 0 0 0 0 0 0 0 ENERGY: 469400 3780.9216 5991.0374 5199.1079 1230.0729 -46.9985 -1823.2328 0.0000 11361.4501 7266.7079 32959.0666 302.1628 25692.3586 33018.9700 300.9275 PRESSURE: 469500 0 0 0 0 0 0 0 0 0 GPRESSURE: 469500 0 0 0 0 0 0 0 0 0 PRESSAVG: 469500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469500 0 0 0 0 0 0 0 0 0 ENERGY: 469500 3703.8945 6094.8071 5201.3408 1253.6850 -47.4106 -1805.4689 0.0000 11355.9628 7258.9301 33015.7408 301.8393 25756.8107 33074.4186 301.8604 PRESSURE: 469600 0 0 0 0 0 0 0 0 0 GPRESSURE: 469600 0 0 0 0 0 0 0 0 0 PRESSAVG: 469600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469600 0 0 0 0 0 0 0 0 0 ENERGY: 469600 3769.5901 6032.6790 5193.5747 1269.2632 -47.6209 -1828.6609 0.0000 11358.7639 7246.9945 32994.5836 301.3430 25747.5891 33056.7252 301.2741 PRESSURE: 469700 0 0 0 0 0 0 0 0 0 GPRESSURE: 469700 0 0 0 0 0 0 0 0 0 PRESSAVG: 469700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469700 0 0 0 0 0 0 0 0 0 ENERGY: 469700 3706.6109 5989.7566 5205.1488 1255.2958 -49.0713 -1752.6003 0.0000 11355.0314 7309.0560 33019.2279 303.9237 25710.1719 33074.5677 302.1094 PRESSURE: 469800 0 0 0 0 0 0 0 0 0 GPRESSURE: 469800 0 0 0 0 0 0 0 0 0 PRESSAVG: 469800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469800 0 0 0 0 0 0 0 0 0 ENERGY: 469800 3681.3071 6117.4349 5197.7235 1244.6113 -49.7129 -1791.2242 0.0000 11362.5386 7261.8093 33024.4876 301.9591 25762.6783 33083.2220 302.3370 PRESSURE: 469900 0 0 0 0 0 0 0 0 0 GPRESSURE: 469900 0 0 0 0 0 0 0 0 0 PRESSAVG: 469900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469900 0 0 0 0 0 0 0 0 0 ENERGY: 469900 3741.3065 6052.7014 5190.9558 1238.0776 -48.6352 -1789.9152 0.0000 11361.2230 7203.4060 32949.1199 299.5306 25745.7139 33005.4902 301.8146 PRESSURE: 470000 0 0 0 0 0 0 0 0 0 GPRESSURE: 470000 0 0 0 0 0 0 0 0 0 PRESSAVG: 470000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470000 0 0 0 0 0 0 0 0 0 TIMING: 470000 CPU: 8992.16, 0.019177/step Wall: 9033.64, 0.0192937/step, 0.1715 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470000 3718.7268 6161.2996 5166.0569 1198.3233 -47.3098 -1836.7738 0.0000 11362.1052 7211.4917 32933.9199 299.8668 25722.4282 33003.1855 299.8026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 470100 0 0 0 0 0 0 0 0 0 GPRESSURE: 470100 0 0 0 0 0 0 0 0 0 PRESSAVG: 470100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470100 0 0 0 0 0 0 0 0 0 ENERGY: 470100 3709.6281 6142.8334 5172.1570 1228.7595 -45.9060 -1842.7217 0.0000 11368.0435 7188.1298 32920.9236 298.8953 25732.7937 32984.7356 299.5623 PRESSURE: 470200 0 0 0 0 0 0 0 0 0 GPRESSURE: 470200 0 0 0 0 0 0 0 0 0 PRESSAVG: 470200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470200 0 0 0 0 0 0 0 0 0 ENERGY: 470200 3711.4927 6020.1895 5164.2143 1221.9671 -46.3376 -1830.4237 0.0000 11360.4193 7328.9874 32930.5091 304.7525 25601.5217 32996.9581 301.0547 PRESSURE: 470300 0 0 0 0 0 0 0 0 0 GPRESSURE: 470300 0 0 0 0 0 0 0 0 0 PRESSAVG: 470300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470300 0 0 0 0 0 0 0 0 0 ENERGY: 470300 3655.9786 6142.6688 5173.1769 1250.5669 -46.7974 -1810.0471 0.0000 11361.1073 7199.4517 32926.1057 299.3661 25726.6540 32987.5547 300.9208 PRESSURE: 470400 0 0 0 0 0 0 0 0 0 GPRESSURE: 470400 0 0 0 0 0 0 0 0 0 PRESSAVG: 470400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470400 0 0 0 0 0 0 0 0 0 ENERGY: 470400 3650.3826 6099.3779 5138.8064 1220.6410 -47.7530 -1792.9807 0.0000 11361.4366 7268.3460 32898.2569 302.2309 25629.9109 32957.8661 299.3494 PRESSURE: 470500 0 0 0 0 0 0 0 0 0 GPRESSURE: 470500 0 0 0 0 0 0 0 0 0 PRESSAVG: 470500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470500 0 0 0 0 0 0 0 0 0 ENERGY: 470500 3696.8598 6087.7093 5135.4525 1243.3354 -46.1013 -1803.4807 0.0000 11349.2806 7192.7976 32855.8532 299.0894 25663.0556 32915.7946 299.8982 PRESSURE: 470600 0 0 0 0 0 0 0 0 0 GPRESSURE: 470600 0 0 0 0 0 0 0 0 0 PRESSAVG: 470600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470600 0 0 0 0 0 0 0 0 0 ENERGY: 470600 3725.3282 6072.5814 5145.5164 1218.7851 -46.6235 -1821.9894 0.0000 11340.9705 7178.1515 32812.7203 298.4804 25634.5688 32875.5962 298.9474 PRESSURE: 470700 0 0 0 0 0 0 0 0 0 GPRESSURE: 470700 0 0 0 0 0 0 0 0 0 PRESSAVG: 470700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470700 0 0 0 0 0 0 0 0 0 ENERGY: 470700 3673.9143 6010.1624 5187.0033 1253.0253 -46.8739 -1781.5202 0.0000 11340.4913 7199.3574 32835.5600 299.3622 25636.2025 32899.7278 298.0708 PRESSURE: 470800 0 0 0 0 0 0 0 0 0 GPRESSURE: 470800 0 0 0 0 0 0 0 0 0 PRESSAVG: 470800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470800 0 0 0 0 0 0 0 0 0 ENERGY: 470800 3722.0706 6010.2971 5188.1929 1239.0676 -46.8096 -1809.1621 0.0000 11341.3598 7269.5364 32914.5526 302.2804 25645.0163 32973.7766 299.6157 PRESSURE: 470900 0 0 0 0 0 0 0 0 0 GPRESSURE: 470900 0 0 0 0 0 0 0 0 0 PRESSAVG: 470900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470900 0 0 0 0 0 0 0 0 0 ENERGY: 470900 3738.6849 6053.2458 5197.9454 1201.3275 -45.5448 -1827.6054 0.0000 11336.2946 7241.1354 32895.4834 301.0994 25654.3480 32961.4848 300.4980 PRESSURE: 471000 0 0 0 0 0 0 0 0 0 GPRESSURE: 471000 0 0 0 0 0 0 0 0 0 PRESSAVG: 471000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471000 0 0 0 0 0 0 0 0 0 TIMING: 471000 CPU: 9011.37, 0.0192066/step Wall: 9052.92, 0.0192792/step, 0.166015 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 471000 3698.4634 6034.4021 5156.1387 1244.0728 -46.7180 -1740.0469 0.0000 11339.5846 7131.3738 32817.2705 296.5353 25685.8967 32879.6095 299.2102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 471000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 471000 WRITING COORDINATES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 471100 0 0 0 0 0 0 0 0 0 GPRESSURE: 471100 0 0 0 0 0 0 0 0 0 PRESSAVG: 471100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471100 0 0 0 0 0 0 0 0 0 ENERGY: 471100 3703.5306 6019.3066 5200.3930 1259.2103 -47.0522 -1826.0408 0.0000 11355.8014 7178.9444 32844.0934 298.5134 25665.1490 32902.7872 298.7463 PRESSURE: 471200 0 0 0 0 0 0 0 0 0 GPRESSURE: 471200 0 0 0 0 0 0 0 0 0 PRESSAVG: 471200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471200 0 0 0 0 0 0 0 0 0 ENERGY: 471200 3745.1963 5990.5326 5193.9415 1227.2892 -44.9650 -1807.6253 0.0000 11348.6110 7201.5007 32854.4810 299.4513 25652.9803 32911.4149 299.2561 PRESSURE: 471300 0 0 0 0 0 0 0 0 0 GPRESSURE: 471300 0 0 0 0 0 0 0 0 0 PRESSAVG: 471300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471300 0 0 0 0 0 0 0 0 0 ENERGY: 471300 3731.4209 6081.9701 5151.3131 1244.0073 -45.6652 -1851.7626 0.0000 11345.6778 7175.9657 32832.9270 298.3895 25656.9613 32896.5087 299.4645 PRESSURE: 471400 0 0 0 0 0 0 0 0 0 GPRESSURE: 471400 0 0 0 0 0 0 0 0 0 PRESSAVG: 471400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471400 0 0 0 0 0 0 0 0 0 ENERGY: 471400 3706.0031 6082.1484 5168.7753 1228.8761 -46.2111 -1824.4826 0.0000 11340.5553 7123.8160 32779.4804 296.2211 25655.6644 32837.3562 298.8781 PRESSURE: 471500 0 0 0 0 0 0 0 0 0 GPRESSURE: 471500 0 0 0 0 0 0 0 0 0 PRESSAVG: 471500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471500 0 0 0 0 0 0 0 0 0 ENERGY: 471500 3655.3570 6087.0414 5190.5430 1197.1875 -48.3904 -1795.9842 0.0000 11346.3870 7091.8358 32723.9772 294.8913 25632.1414 32789.5621 296.0356 PRESSURE: 471600 0 0 0 0 0 0 0 0 0 GPRESSURE: 471600 0 0 0 0 0 0 0 0 0 PRESSAVG: 471600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471600 0 0 0 0 0 0 0 0 0 ENERGY: 471600 3797.6364 6037.8784 5100.4573 1240.5879 -46.4844 -1793.7634 0.0000 11343.3230 7041.8409 32721.4762 292.8124 25679.6352 32773.4273 296.3887 PRESSURE: 471700 0 0 0 0 0 0 0 0 0 GPRESSURE: 471700 0 0 0 0 0 0 0 0 0 PRESSAVG: 471700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471700 0 0 0 0 0 0 0 0 0 ENERGY: 471700 3746.3880 6007.3312 5137.0307 1240.6271 -47.3673 -1816.3100 0.0000 11335.6478 7129.8152 32733.1627 296.4705 25603.3475 32792.4368 296.5258 PRESSURE: 471800 0 0 0 0 0 0 0 0 0 GPRESSURE: 471800 0 0 0 0 0 0 0 0 0 PRESSAVG: 471800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471800 0 0 0 0 0 0 0 0 0 ENERGY: 471800 3684.7002 6036.1812 5145.1190 1242.7208 -47.7521 -1834.2223 0.0000 11337.6555 7140.4715 32704.8737 296.9136 25564.4022 32764.3550 297.5471 PRESSURE: 471900 0 0 0 0 0 0 0 0 0 GPRESSURE: 471900 0 0 0 0 0 0 0 0 0 PRESSAVG: 471900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471900 0 0 0 0 0 0 0 0 0 ENERGY: 471900 3667.0706 6029.6339 5156.1030 1246.8846 -47.7646 -1834.9179 0.0000 11338.5285 7130.5409 32686.0790 296.5007 25555.5382 32749.7836 295.1661 PRESSURE: 472000 0 0 0 0 0 0 0 0 0 GPRESSURE: 472000 0 0 0 0 0 0 0 0 0 PRESSAVG: 472000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472000 0 0 0 0 0 0 0 0 0 TIMING: 472000 CPU: 9030.56, 0.0191889/step Wall: 9072.18, 0.0192579/step, 0.160483 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 472000 3723.4907 6018.7272 5150.7983 1222.5651 -44.6833 -1859.6363 0.0000 11343.8894 7069.9627 32625.1137 293.9817 25555.1510 32684.0681 296.1105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 472000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 472000 WRITING COORDINATES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 472100 0 0 0 0 0 0 0 0 0 GPRESSURE: 472100 0 0 0 0 0 0 0 0 0 PRESSAVG: 472100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472100 0 0 0 0 0 0 0 0 0 ENERGY: 472100 3710.3335 5970.1330 5145.8482 1262.1303 -47.1391 -1787.1968 0.0000 11340.4777 7112.5465 32707.1333 295.7525 25594.5868 32770.5496 295.1233 PRESSURE: 472200 0 0 0 0 0 0 0 0 0 GPRESSURE: 472200 0 0 0 0 0 0 0 0 0 PRESSAVG: 472200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472200 0 0 0 0 0 0 0 0 0 ENERGY: 472200 3731.6949 6063.3343 5137.5340 1224.6246 -46.2822 -1849.5315 0.0000 11336.9040 7084.5945 32682.8726 294.5902 25598.2781 32741.2914 296.2962 LDB: ============= START OF LOAD BALANCING ============== 9078.09 LDB: ============== END OF LOAD BALANCING =============== 9078.12 LDB: =============== DONE WITH MIGRATION ================ 9078.12 PRESSURE: 472300 0 0 0 0 0 0 0 0 0 GPRESSURE: 472300 0 0 0 0 0 0 0 0 0 PRESSAVG: 472300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472300 0 0 0 0 0 0 0 0 0 ENERGY: 472300 3713.1925 5971.2861 5167.9152 1272.4292 -46.5514 -1833.0733 0.0000 11337.3190 7090.5119 32673.0292 294.8362 25582.5174 32739.8554 295.8620 LDB: ============= START OF LOAD BALANCING ============== 9080.05 LDB: ============== END OF LOAD BALANCING =============== 9080.05 LDB: =============== DONE WITH MIGRATION ================ 9080.05 PRESSURE: 472400 0 0 0 0 0 0 0 0 0 GPRESSURE: 472400 0 0 0 0 0 0 0 0 0 PRESSAVG: 472400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472400 0 0 0 0 0 0 0 0 0 ENERGY: 472400 3727.3879 5970.2495 5138.4698 1259.6867 -46.4210 -1815.6548 0.0000 11337.1978 7141.6380 32712.5540 296.9621 25570.9160 32777.6327 295.9851 PRESSURE: 472500 0 0 0 0 0 0 0 0 0 GPRESSURE: 472500 0 0 0 0 0 0 0 0 0 PRESSAVG: 472500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472500 0 0 0 0 0 0 0 0 0 ENERGY: 472500 3710.5807 6006.6676 5174.8507 1191.7095 -46.3756 -1794.2075 0.0000 11337.9025 7202.9887 32784.1166 299.5132 25581.1279 32847.1897 297.2343 PRESSURE: 472600 0 0 0 0 0 0 0 0 0 GPRESSURE: 472600 0 0 0 0 0 0 0 0 0 PRESSAVG: 472600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472600 0 0 0 0 0 0 0 0 0 ENERGY: 472600 3690.4344 6071.2509 5204.9953 1213.4779 -46.9648 -1850.4748 0.0000 11343.0370 7179.0689 32804.8248 298.5186 25625.7559 32865.5283 297.6527 PRESSURE: 472700 0 0 0 0 0 0 0 0 0 GPRESSURE: 472700 0 0 0 0 0 0 0 0 0 PRESSAVG: 472700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472700 0 0 0 0 0 0 0 0 0 ENERGY: 472700 3692.1599 6068.5497 5176.2190 1218.0616 -48.2037 -1784.1627 0.0000 11342.3255 7253.6587 32918.6079 301.6202 25664.9492 32981.6395 298.6001 PRESSURE: 472800 0 0 0 0 0 0 0 0 0 GPRESSURE: 472800 0 0 0 0 0 0 0 0 0 PRESSAVG: 472800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472800 0 0 0 0 0 0 0 0 0 ENERGY: 472800 3751.7490 6119.7092 5112.6623 1200.7937 -47.3285 -1759.6827 0.0000 11335.9338 7156.0373 32869.8741 297.5609 25713.8367 32925.6065 300.1213 PRESSURE: 472900 0 0 0 0 0 0 0 0 0 GPRESSURE: 472900 0 0 0 0 0 0 0 0 0 PRESSAVG: 472900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472900 0 0 0 0 0 0 0 0 0 ENERGY: 472900 3698.5849 6091.2572 5149.9908 1237.4165 -46.4176 -1815.4251 0.0000 11339.2586 7110.8809 32765.5462 295.6832 25654.6654 32820.9697 298.3927 PRESSURE: 473000 0 0 0 0 0 0 0 0 0 GPRESSURE: 473000 0 0 0 0 0 0 0 0 0 PRESSAVG: 473000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473000 0 0 0 0 0 0 0 0 0 TIMING: 473000 CPU: 9049.73, 0.0191736/step Wall: 9091.45, 0.0192726/step, 0.155251 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 473000 3709.3430 6110.2718 5126.5743 1217.4549 -46.2554 -1848.5201 0.0000 11348.3020 7082.3969 32699.5674 294.4988 25617.1705 32765.4148 297.0763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 473000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 473000 WRITING COORDINATES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 473100 0 0 0 0 0 0 0 0 0 GPRESSURE: 473100 0 0 0 0 0 0 0 0 0 PRESSAVG: 473100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473100 0 0 0 0 0 0 0 0 0 ENERGY: 473100 3721.8576 6005.2251 5125.9259 1258.0424 -45.0078 -1801.2929 0.0000 11352.1280 7157.9610 32774.8394 297.6409 25616.8784 32837.4853 295.9728 PRESSURE: 473200 0 0 0 0 0 0 0 0 0 GPRESSURE: 473200 0 0 0 0 0 0 0 0 0 PRESSAVG: 473200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473200 0 0 0 0 0 0 0 0 0 ENERGY: 473200 3662.9475 6082.2952 5152.9629 1263.7252 -45.7418 -1853.4857 0.0000 11354.2704 7102.4086 32719.3824 295.3309 25616.9738 32781.6213 298.2763 PRESSURE: 473300 0 0 0 0 0 0 0 0 0 GPRESSURE: 473300 0 0 0 0 0 0 0 0 0 PRESSAVG: 473300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473300 0 0 0 0 0 0 0 0 0 ENERGY: 473300 3651.2061 6067.5006 5139.4021 1221.5681 -44.7695 -1826.7175 0.0000 11352.4016 7179.0091 32739.6006 298.5161 25560.5915 32799.3251 295.6482 PRESSURE: 473400 0 0 0 0 0 0 0 0 0 GPRESSURE: 473400 0 0 0 0 0 0 0 0 0 PRESSAVG: 473400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473400 0 0 0 0 0 0 0 0 0 ENERGY: 473400 3682.9665 5979.7800 5131.7466 1249.0848 -44.6895 -1814.2432 0.0000 11361.1093 7216.0407 32761.7952 300.0559 25545.7545 32825.1299 297.4757 PRESSURE: 473500 0 0 0 0 0 0 0 0 0 GPRESSURE: 473500 0 0 0 0 0 0 0 0 0 PRESSAVG: 473500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473500 0 0 0 0 0 0 0 0 0 ENERGY: 473500 3686.0501 6090.8458 5152.0189 1194.6152 -43.6452 -1821.3958 0.0000 11358.6238 7140.2843 32757.3972 296.9058 25617.1128 32817.6150 296.7009 PRESSURE: 473600 0 0 0 0 0 0 0 0 0 GPRESSURE: 473600 0 0 0 0 0 0 0 0 0 PRESSAVG: 473600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473600 0 0 0 0 0 0 0 0 0 ENERGY: 473600 3705.7219 6105.6525 5118.3822 1204.1865 -45.5699 -1800.6098 0.0000 11357.5920 7127.8687 32773.2240 296.3896 25645.3553 32834.3291 297.2741 PRESSURE: 473700 0 0 0 0 0 0 0 0 0 GPRESSURE: 473700 0 0 0 0 0 0 0 0 0 PRESSAVG: 473700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473700 0 0 0 0 0 0 0 0 0 ENERGY: 473700 3726.4493 6020.0373 5135.1934 1226.5676 -46.4113 -1867.3254 0.0000 11348.4427 7112.2385 32655.1922 295.7396 25542.9537 32719.6495 296.3730 PRESSURE: 473800 0 0 0 0 0 0 0 0 0 GPRESSURE: 473800 0 0 0 0 0 0 0 0 0 PRESSAVG: 473800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473800 0 0 0 0 0 0 0 0 0 ENERGY: 473800 3782.9078 5996.1837 5147.4278 1187.2694 -45.6144 -1785.1759 0.0000 11340.0541 7100.3265 32723.3790 295.2443 25623.0525 32786.4132 295.9310 PRESSURE: 473900 0 0 0 0 0 0 0 0 0 GPRESSURE: 473900 0 0 0 0 0 0 0 0 0 PRESSAVG: 473900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473900 0 0 0 0 0 0 0 0 0 ENERGY: 473900 3763.6696 6023.5093 5124.9598 1231.2905 -45.8096 -1829.6942 0.0000 11344.2345 7208.1751 32820.3348 299.7289 25612.1598 32882.0469 297.2666 PRESSURE: 474000 0 0 0 0 0 0 0 0 0 GPRESSURE: 474000 0 0 0 0 0 0 0 0 0 PRESSAVG: 474000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474000 0 0 0 0 0 0 0 0 0 TIMING: 474000 CPU: 9068.87, 0.0191354/step Wall: 9110.71, 0.0192521/step, 0.149739 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 474000 3763.6966 6036.9148 5136.6919 1262.6476 -46.6160 -1807.5836 0.0000 11341.9580 7185.0015 32872.7108 298.7653 25687.7093 32934.0924 298.6410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 474000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 474000 WRITING COORDINATES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 474100 0 0 0 0 0 0 0 0 0 GPRESSURE: 474100 0 0 0 0 0 0 0 0 0 PRESSAVG: 474100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474100 0 0 0 0 0 0 0 0 0 ENERGY: 474100 3774.5705 6095.0274 5140.2556 1210.1737 -45.6140 -1762.2161 0.0000 11346.0964 7182.6751 32940.9687 298.6685 25758.2935 33003.5077 299.4878 PRESSURE: 474200 0 0 0 0 0 0 0 0 0 GPRESSURE: 474200 0 0 0 0 0 0 0 0 0 PRESSAVG: 474200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474200 0 0 0 0 0 0 0 0 0 ENERGY: 474200 3835.8721 6086.2918 5175.3602 1254.5082 -45.4331 -1801.9578 0.0000 11344.3101 7186.9487 33035.9002 298.8462 25848.9515 33092.7179 302.2921 PRESSURE: 474300 0 0 0 0 0 0 0 0 0 GPRESSURE: 474300 0 0 0 0 0 0 0 0 0 PRESSAVG: 474300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474300 0 0 0 0 0 0 0 0 0 ENERGY: 474300 3730.8903 6052.0733 5172.3632 1232.2262 -44.2014 -1781.0765 0.0000 11332.3714 7257.5960 32952.2425 301.7839 25694.6465 33020.4229 301.9904 PRESSURE: 474400 0 0 0 0 0 0 0 0 0 GPRESSURE: 474400 0 0 0 0 0 0 0 0 0 PRESSAVG: 474400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474400 0 0 0 0 0 0 0 0 0 ENERGY: 474400 3785.1139 6081.1120 5143.1185 1223.4141 -44.9326 -1823.6535 0.0000 11332.5496 7213.6190 32910.3410 299.9552 25696.7220 32970.8895 299.7455 PRESSURE: 474500 0 0 0 0 0 0 0 0 0 GPRESSURE: 474500 0 0 0 0 0 0 0 0 0 PRESSAVG: 474500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474500 0 0 0 0 0 0 0 0 0 ENERGY: 474500 3804.1987 6067.9723 5132.1005 1246.8467 -43.3979 -1802.2922 0.0000 11319.8372 7207.3453 32932.6106 299.6944 25725.2653 32994.8567 300.5751 PRESSURE: 474600 0 0 0 0 0 0 0 0 0 GPRESSURE: 474600 0 0 0 0 0 0 0 0 0 PRESSAVG: 474600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474600 0 0 0 0 0 0 0 0 0 ENERGY: 474600 3809.4575 6076.3729 5108.3852 1262.3380 -44.0749 -1838.5719 0.0000 11327.5890 7255.7200 32957.2157 301.7059 25701.4958 33020.7650 301.5035 PRESSURE: 474700 0 0 0 0 0 0 0 0 0 GPRESSURE: 474700 0 0 0 0 0 0 0 0 0 PRESSAVG: 474700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474700 0 0 0 0 0 0 0 0 0 ENERGY: 474700 3683.9938 6102.3373 5189.3962 1207.1174 -45.3994 -1774.4739 0.0000 11328.2148 7284.6975 32975.8838 302.9108 25691.1863 33039.3894 301.4905 PRESSURE: 474800 0 0 0 0 0 0 0 0 0 GPRESSURE: 474800 0 0 0 0 0 0 0 0 0 PRESSAVG: 474800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474800 0 0 0 0 0 0 0 0 0 ENERGY: 474800 3728.1544 6080.8409 5197.8780 1215.2682 -45.1164 -1798.4406 0.0000 11331.7752 7168.1015 32878.4612 298.0625 25710.3596 32944.7126 300.2123 PRESSURE: 474900 0 0 0 0 0 0 0 0 0 GPRESSURE: 474900 0 0 0 0 0 0 0 0 0 PRESSAVG: 474900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474900 0 0 0 0 0 0 0 0 0 ENERGY: 474900 3796.0832 6036.9063 5165.7790 1241.9543 -45.0322 -1795.8034 0.0000 11334.0464 7223.6502 32957.5839 300.3723 25733.9337 33022.4098 300.9470 PRESSURE: 475000 0 0 0 0 0 0 0 0 0 GPRESSURE: 475000 0 0 0 0 0 0 0 0 0 PRESSAVG: 475000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475000 0 0 0 0 0 0 0 0 0 TIMING: 475000 CPU: 9088.05, 0.0191803/step Wall: 9129.96, 0.019251/step, 0.144382 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 475000 3693.6490 6153.0191 5128.5802 1251.3839 -43.6255 -1798.1197 0.0000 11330.2356 7238.9496 32954.0723 301.0085 25715.1226 33017.8488 301.1175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 475100 0 0 0 0 0 0 0 0 0 GPRESSURE: 475100 0 0 0 0 0 0 0 0 0 PRESSAVG: 475100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475100 0 0 0 0 0 0 0 0 0 ENERGY: 475100 3763.1191 6127.2868 5172.1696 1237.7080 -44.3541 -1839.5021 0.0000 11342.7423 7244.2918 33003.4614 301.2307 25759.1696 33074.5947 301.9769 PRESSURE: 475200 0 0 0 0 0 0 0 0 0 GPRESSURE: 475200 0 0 0 0 0 0 0 0 0 PRESSAVG: 475200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475200 0 0 0 0 0 0 0 0 0 ENERGY: 475200 3804.3341 6214.1546 5112.4730 1247.3542 -44.4517 -1853.9151 0.0000 11342.3440 7151.8915 32974.1847 297.3885 25822.2931 33039.8205 301.6635 PRESSURE: 475300 0 0 0 0 0 0 0 0 0 GPRESSURE: 475300 0 0 0 0 0 0 0 0 0 PRESSAVG: 475300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475300 0 0 0 0 0 0 0 0 0 ENERGY: 475300 3751.8488 6119.5213 5087.7734 1231.0872 -44.4943 -1795.8679 0.0000 11349.2817 7235.1102 32934.2604 300.8489 25699.1502 33002.2156 300.3391 PRESSURE: 475400 0 0 0 0 0 0 0 0 0 GPRESSURE: 475400 0 0 0 0 0 0 0 0 0 PRESSAVG: 475400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475400 0 0 0 0 0 0 0 0 0 ENERGY: 475400 3787.3388 6068.8336 5158.3430 1252.5021 -45.5167 -1859.9213 0.0000 11356.4212 7154.2862 32872.2868 297.4881 25718.0006 32932.3342 299.3333 PRESSURE: 475500 0 0 0 0 0 0 0 0 0 GPRESSURE: 475500 0 0 0 0 0 0 0 0 0 PRESSAVG: 475500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475500 0 0 0 0 0 0 0 0 0 ENERGY: 475500 3726.8049 6034.1020 5109.9788 1216.6615 -42.6660 -1753.9368 0.0000 11348.1469 7163.3277 32802.4189 297.8640 25639.0912 32859.7737 300.0791 PRESSURE: 475600 0 0 0 0 0 0 0 0 0 GPRESSURE: 475600 0 0 0 0 0 0 0 0 0 PRESSAVG: 475600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475600 0 0 0 0 0 0 0 0 0 ENERGY: 475600 3746.0243 6049.5381 5103.4334 1286.1795 -44.2640 -1758.5117 0.0000 11353.4332 7077.7100 32813.5428 294.3039 25735.8328 32872.1882 298.2188 PRESSURE: 475700 0 0 0 0 0 0 0 0 0 GPRESSURE: 475700 0 0 0 0 0 0 0 0 0 PRESSAVG: 475700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475700 0 0 0 0 0 0 0 0 0 ENERGY: 475700 3677.9166 6078.4458 5141.3414 1176.3572 -44.0920 -1748.6409 0.0000 11360.0855 7194.5882 32836.0017 299.1639 25641.4135 32891.6827 297.1578 PRESSURE: 475800 0 0 0 0 0 0 0 0 0 GPRESSURE: 475800 0 0 0 0 0 0 0 0 0 PRESSAVG: 475800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475800 0 0 0 0 0 0 0 0 0 ENERGY: 475800 3710.4003 5999.7304 5155.9923 1201.0643 -44.5815 -1755.2567 0.0000 11355.5189 7261.3342 32884.2022 301.9393 25622.8679 32949.9610 298.4195 PRESSURE: 475900 0 0 0 0 0 0 0 0 0 GPRESSURE: 475900 0 0 0 0 0 0 0 0 0 PRESSAVG: 475900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475900 0 0 0 0 0 0 0 0 0 ENERGY: 475900 3752.0036 6118.6676 5145.8240 1215.3264 -44.8572 -1805.0976 0.0000 11347.4869 7166.7061 32896.0599 298.0045 25729.3538 32960.2516 299.6424 PRESSURE: 476000 0 0 0 0 0 0 0 0 0 GPRESSURE: 476000 0 0 0 0 0 0 0 0 0 PRESSAVG: 476000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476000 0 0 0 0 0 0 0 0 0 TIMING: 476000 CPU: 9107.17, 0.0191244/step Wall: 9149.15, 0.0191911/step, 0.138602 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 476000 3763.4079 6155.9564 5174.4401 1207.0046 -43.7255 -1798.8995 0.0000 11338.3830 7151.0659 32947.6328 297.3542 25796.5669 33007.9096 300.3085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 476000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 476000 WRITING COORDINATES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 476100 0 0 0 0 0 0 0 0 0 GPRESSURE: 476100 0 0 0 0 0 0 0 0 0 PRESSAVG: 476100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476100 0 0 0 0 0 0 0 0 0 ENERGY: 476100 3746.9549 6009.0468 5134.9390 1257.4403 -44.1509 -1780.2029 0.0000 11346.6553 7273.7715 32944.4541 302.4565 25670.6826 33004.5889 300.9116 PRESSURE: 476200 0 0 0 0 0 0 0 0 0 GPRESSURE: 476200 0 0 0 0 0 0 0 0 0 PRESSAVG: 476200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476200 0 0 0 0 0 0 0 0 0 ENERGY: 476200 3669.1665 6070.8466 5145.3186 1269.7051 -46.0477 -1752.9015 0.0000 11345.0118 7185.2396 32886.3389 298.7752 25701.0993 32949.2301 299.4550 LDB: ============= START OF LOAD BALANCING ============== 9155.04 LDB: ============== END OF LOAD BALANCING =============== 9155.05 LDB: =============== DONE WITH MIGRATION ================ 9155.05 PRESSURE: 476300 0 0 0 0 0 0 0 0 0 GPRESSURE: 476300 0 0 0 0 0 0 0 0 0 PRESSAVG: 476300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476300 0 0 0 0 0 0 0 0 0 ENERGY: 476300 3851.2389 6059.3082 5170.8393 1198.9567 -45.6835 -1848.8940 0.0000 11345.5097 7261.5011 32992.7764 301.9463 25731.2753 33052.7076 301.1808 LDB: ============= START OF LOAD BALANCING ============== 9156.98 LDB: ============== END OF LOAD BALANCING =============== 9156.98 LDB: =============== DONE WITH MIGRATION ================ 9156.98 PRESSURE: 476400 0 0 0 0 0 0 0 0 0 GPRESSURE: 476400 0 0 0 0 0 0 0 0 0 PRESSAVG: 476400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476400 0 0 0 0 0 0 0 0 0 ENERGY: 476400 3752.4914 6127.7630 5126.8902 1257.0155 -45.0155 -1781.8993 0.0000 11348.9636 7305.6580 33091.8668 303.7824 25786.2089 33158.6594 303.6945 PRESSURE: 476500 0 0 0 0 0 0 0 0 0 GPRESSURE: 476500 0 0 0 0 0 0 0 0 0 PRESSAVG: 476500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476500 0 0 0 0 0 0 0 0 0 ENERGY: 476500 3811.9622 6143.7898 5139.4333 1235.1928 -44.8331 -1823.9646 0.0000 11346.5224 7314.3956 33122.4984 304.1457 25808.1028 33179.9774 303.4185 PRESSURE: 476600 0 0 0 0 0 0 0 0 0 GPRESSURE: 476600 0 0 0 0 0 0 0 0 0 PRESSAVG: 476600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476600 0 0 0 0 0 0 0 0 0 ENERGY: 476600 3751.0377 6174.2695 5149.1688 1229.5590 -44.6251 -1766.5780 0.0000 11353.9116 7258.9592 33105.7027 301.8406 25846.7435 33165.1589 304.1039 PRESSURE: 476700 0 0 0 0 0 0 0 0 0 GPRESSURE: 476700 0 0 0 0 0 0 0 0 0 PRESSAVG: 476700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476700 0 0 0 0 0 0 0 0 0 ENERGY: 476700 3769.0102 6104.2368 5176.8077 1242.5481 -42.9815 -1779.0817 0.0000 11362.3312 7201.8802 33034.7510 299.4671 25832.8708 33093.4841 303.5878 PRESSURE: 476800 0 0 0 0 0 0 0 0 0 GPRESSURE: 476800 0 0 0 0 0 0 0 0 0 PRESSAVG: 476800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476800 0 0 0 0 0 0 0 0 0 ENERGY: 476800 3797.3192 6021.5097 5133.5391 1236.0627 -44.5671 -1814.4378 0.0000 11359.8714 7321.2423 33010.5395 304.4304 25689.2972 33074.2876 302.9590 PRESSURE: 476900 0 0 0 0 0 0 0 0 0 GPRESSURE: 476900 0 0 0 0 0 0 0 0 0 PRESSAVG: 476900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476900 0 0 0 0 0 0 0 0 0 ENERGY: 476900 3686.7093 6093.2901 5154.0539 1249.5923 -43.8533 -1845.8552 0.0000 11354.7931 7332.7865 32981.5168 304.9104 25648.7303 33043.4974 303.2417 PRESSURE: 477000 0 0 0 0 0 0 0 0 0 GPRESSURE: 477000 0 0 0 0 0 0 0 0 0 PRESSAVG: 477000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477000 0 0 0 0 0 0 0 0 0 TIMING: 477000 CPU: 9126.32, 0.0191456/step Wall: 9168.42, 0.0192731/step, 0.133841 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 477000 3776.3501 6069.3473 5087.8972 1256.5828 -43.9292 -1812.0268 0.0000 11355.5847 7163.4141 32853.2202 297.8676 25689.8061 32914.7617 300.2678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 477000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 477000 WRITING COORDINATES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 477100 0 0 0 0 0 0 0 0 0 GPRESSURE: 477100 0 0 0 0 0 0 0 0 0 PRESSAVG: 477100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477100 0 0 0 0 0 0 0 0 0 ENERGY: 477100 3791.6911 6146.8245 5143.7141 1197.0945 -43.1246 -1822.7618 0.0000 11360.2600 7216.2670 32989.9648 300.0653 25773.6978 33050.0513 301.4240 PRESSURE: 477200 0 0 0 0 0 0 0 0 0 GPRESSURE: 477200 0 0 0 0 0 0 0 0 0 PRESSAVG: 477200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477200 0 0 0 0 0 0 0 0 0 ENERGY: 477200 3721.0307 6148.1927 5123.0234 1237.5099 -42.6864 -1846.8038 0.0000 11364.5917 7308.9122 33013.7705 303.9177 25704.8582 33072.9313 303.3118 PRESSURE: 477300 0 0 0 0 0 0 0 0 0 GPRESSURE: 477300 0 0 0 0 0 0 0 0 0 PRESSAVG: 477300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477300 0 0 0 0 0 0 0 0 0 ENERGY: 477300 3719.2762 6186.1848 5106.8181 1218.8338 -43.7858 -1818.7938 0.0000 11364.4648 7264.3181 32997.3161 302.0634 25732.9980 33059.7777 302.8137 PRESSURE: 477400 0 0 0 0 0 0 0 0 0 GPRESSURE: 477400 0 0 0 0 0 0 0 0 0 PRESSAVG: 477400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477400 0 0 0 0 0 0 0 0 0 ENERGY: 477400 3739.0963 6163.8745 5180.5992 1217.8526 -45.8993 -1848.5500 0.0000 11359.9054 7294.5933 33061.4719 303.3223 25766.8786 33122.2720 302.9805 PRESSURE: 477500 0 0 0 0 0 0 0 0 0 GPRESSURE: 477500 0 0 0 0 0 0 0 0 0 PRESSAVG: 477500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477500 0 0 0 0 0 0 0 0 0 ENERGY: 477500 3658.1650 6114.9151 5219.2108 1234.2606 -45.2662 -1786.8274 0.0000 11352.1689 7358.5825 33105.2093 305.9831 25746.6267 33170.7807 304.1389 PRESSURE: 477600 0 0 0 0 0 0 0 0 0 GPRESSURE: 477600 0 0 0 0 0 0 0 0 0 PRESSAVG: 477600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477600 0 0 0 0 0 0 0 0 0 ENERGY: 477600 3779.7189 6088.8508 5165.0006 1220.7461 -44.4228 -1845.1408 0.0000 11363.1822 7314.5810 33042.5160 304.1534 25727.9350 33105.7373 303.6616 PRESSURE: 477700 0 0 0 0 0 0 0 0 0 GPRESSURE: 477700 0 0 0 0 0 0 0 0 0 PRESSAVG: 477700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477700 0 0 0 0 0 0 0 0 0 ENERGY: 477700 3692.0025 6138.9108 5143.4747 1200.6615 -44.7641 -1788.5807 0.0000 11364.3888 7341.8354 33047.9290 305.2867 25706.0936 33111.9528 302.7698 PRESSURE: 477800 0 0 0 0 0 0 0 0 0 GPRESSURE: 477800 0 0 0 0 0 0 0 0 0 PRESSAVG: 477800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477800 0 0 0 0 0 0 0 0 0 ENERGY: 477800 3783.8958 6093.9054 5129.8833 1253.9215 -46.7187 -1877.1326 0.0000 11355.9213 7332.6380 33026.3141 304.9043 25693.6761 33085.7881 303.9794 PRESSURE: 477900 0 0 0 0 0 0 0 0 0 GPRESSURE: 477900 0 0 0 0 0 0 0 0 0 PRESSAVG: 477900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477900 0 0 0 0 0 0 0 0 0 ENERGY: 477900 3746.4865 6099.4721 5149.0321 1222.5980 -45.7496 -1815.0533 0.0000 11349.2199 7230.6602 32936.6659 300.6638 25706.0057 32997.9125 302.7010 PRESSURE: 478000 0 0 0 0 0 0 0 0 0 GPRESSURE: 478000 0 0 0 0 0 0 0 0 0 PRESSAVG: 478000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478000 0 0 0 0 0 0 0 0 0 TIMING: 478000 CPU: 9145.49, 0.0191687/step Wall: 9187.73, 0.0193078/step, 0.128718 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 478000 3729.9191 6063.8236 5177.5011 1214.5528 -43.3701 -1839.6715 0.0000 11346.8619 7202.4328 32852.0498 299.4901 25649.6170 32918.4810 300.1262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 478000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 478000 WRITING COORDINATES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 478100 0 0 0 0 0 0 0 0 0 GPRESSURE: 478100 0 0 0 0 0 0 0 0 0 PRESSAVG: 478100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478100 0 0 0 0 0 0 0 0 0 ENERGY: 478100 3674.9506 6091.4703 5131.4157 1254.7056 -42.1207 -1790.0258 0.0000 11340.9383 7122.2009 32783.5348 296.1539 25661.3339 32845.2406 299.4736 PRESSURE: 478200 0 0 0 0 0 0 0 0 0 GPRESSURE: 478200 0 0 0 0 0 0 0 0 0 PRESSAVG: 478200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478200 0 0 0 0 0 0 0 0 0 ENERGY: 478200 3679.2451 6175.7965 5132.3017 1198.6420 -45.8892 -1802.2927 0.0000 11341.0176 7092.5132 32771.3342 294.9194 25678.8210 32832.3325 298.1077 PRESSURE: 478300 0 0 0 0 0 0 0 0 0 GPRESSURE: 478300 0 0 0 0 0 0 0 0 0 PRESSAVG: 478300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478300 0 0 0 0 0 0 0 0 0 ENERGY: 478300 3755.2613 6046.5258 5081.9683 1208.2849 -46.3347 -1856.4576 0.0000 11351.8167 7343.8163 32884.8810 305.3691 25541.0647 32946.8123 299.8762 PRESSURE: 478400 0 0 0 0 0 0 0 0 0 GPRESSURE: 478400 0 0 0 0 0 0 0 0 0 PRESSAVG: 478400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478400 0 0 0 0 0 0 0 0 0 ENERGY: 478400 3724.8131 6138.9695 5109.3348 1250.1522 -45.4138 -1845.2754 0.0000 11355.8534 7209.8115 32898.2453 299.7969 25688.4338 32964.5477 300.7670 PRESSURE: 478500 0 0 0 0 0 0 0 0 0 GPRESSURE: 478500 0 0 0 0 0 0 0 0 0 PRESSAVG: 478500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478500 0 0 0 0 0 0 0 0 0 ENERGY: 478500 3742.3652 6223.8791 5177.3797 1176.8437 -46.6233 -1883.5878 0.0000 11355.4107 7153.4904 32899.1578 297.4550 25745.6673 32962.4266 299.7047 PRESSURE: 478600 0 0 0 0 0 0 0 0 0 GPRESSURE: 478600 0 0 0 0 0 0 0 0 0 PRESSAVG: 478600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478600 0 0 0 0 0 0 0 0 0 ENERGY: 478600 3779.3200 6084.9049 5145.2709 1226.4092 -44.1902 -1787.9932 0.0000 11345.7435 7160.7845 32910.2497 297.7583 25749.4652 32978.4390 301.5183 PRESSURE: 478700 0 0 0 0 0 0 0 0 0 GPRESSURE: 478700 0 0 0 0 0 0 0 0 0 PRESSAVG: 478700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478700 0 0 0 0 0 0 0 0 0 ENERGY: 478700 3723.0571 6033.8050 5129.2669 1219.6051 -44.1167 -1804.1656 0.0000 11347.5721 7222.3521 32827.3760 300.3184 25605.0240 32886.3133 300.2791 PRESSURE: 478800 0 0 0 0 0 0 0 0 0 GPRESSURE: 478800 0 0 0 0 0 0 0 0 0 PRESSAVG: 478800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478800 0 0 0 0 0 0 0 0 0 ENERGY: 478800 3737.0841 6077.1908 5085.0011 1273.1560 -43.9950 -1866.2680 0.0000 11350.9981 7235.2550 32848.4221 300.8549 25613.1671 32906.7506 299.4240 PRESSURE: 478900 0 0 0 0 0 0 0 0 0 GPRESSURE: 478900 0 0 0 0 0 0 0 0 0 PRESSAVG: 478900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478900 0 0 0 0 0 0 0 0 0 ENERGY: 478900 3724.0754 6021.1350 5169.4193 1218.3478 -45.7282 -1749.3748 0.0000 11352.2519 7139.4287 32829.5551 296.8703 25690.1264 32888.7866 299.0705 PRESSURE: 479000 0 0 0 0 0 0 0 0 0 GPRESSURE: 479000 0 0 0 0 0 0 0 0 0 PRESSAVG: 479000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479000 0 0 0 0 0 0 0 0 0 TIMING: 479000 CPU: 9164.69, 0.0192041/step Wall: 9207.03, 0.0192987/step, 0.123297 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 479000 3717.1426 6133.2844 5097.9357 1160.5247 -45.9109 -1807.3205 0.0000 11345.1316 7241.6135 32842.4011 301.1193 25600.7875 32903.4002 298.7048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 479000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 479000 WRITING COORDINATES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 479100 0 0 0 0 0 0 0 0 0 GPRESSURE: 479100 0 0 0 0 0 0 0 0 0 PRESSAVG: 479100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479100 0 0 0 0 0 0 0 0 0 ENERGY: 479100 3716.5884 6035.8732 5182.1694 1235.1685 -46.3848 -1760.4757 0.0000 11349.0389 7172.9490 32884.9268 298.2641 25711.9778 32949.2513 300.2261 PRESSURE: 479200 0 0 0 0 0 0 0 0 0 GPRESSURE: 479200 0 0 0 0 0 0 0 0 0 PRESSAVG: 479200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479200 0 0 0 0 0 0 0 0 0 ENERGY: 479200 3729.7808 6125.4407 5129.0342 1200.0548 -48.1795 -1886.3122 0.0000 11362.5519 7225.2774 32837.6480 300.4400 25612.3706 32900.5014 299.2726 PRESSURE: 479300 0 0 0 0 0 0 0 0 0 GPRESSURE: 479300 0 0 0 0 0 0 0 0 0 PRESSAVG: 479300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479300 0 0 0 0 0 0 0 0 0 ENERGY: 479300 3816.5565 6054.1389 5131.3058 1221.6734 -47.0539 -1853.0613 0.0000 11365.9482 7159.4161 32848.9236 297.7014 25689.5076 32907.4063 299.1708 PRESSURE: 479400 0 0 0 0 0 0 0 0 0 GPRESSURE: 479400 0 0 0 0 0 0 0 0 0 PRESSAVG: 479400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479400 0 0 0 0 0 0 0 0 0 ENERGY: 479400 3827.0312 6097.2051 5181.4118 1210.1463 -46.4926 -1877.4292 0.0000 11363.2451 7092.4246 32847.5422 294.9157 25755.1177 32908.3271 299.6561 PRESSURE: 479500 0 0 0 0 0 0 0 0 0 GPRESSURE: 479500 0 0 0 0 0 0 0 0 0 PRESSAVG: 479500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479500 0 0 0 0 0 0 0 0 0 ENERGY: 479500 3734.7094 6016.5143 5188.0221 1220.6383 -46.7811 -1804.1987 0.0000 11362.2862 7155.8918 32827.0822 297.5548 25671.1904 32883.0547 297.5112 PRESSURE: 479600 0 0 0 0 0 0 0 0 0 GPRESSURE: 479600 0 0 0 0 0 0 0 0 0 PRESSAVG: 479600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479600 0 0 0 0 0 0 0 0 0 ENERGY: 479600 3723.5492 6011.3236 5113.9749 1241.2608 -46.3621 -1823.4051 0.0000 11364.2335 7304.9517 32889.5263 303.7530 25584.5746 32950.3666 299.7445 PRESSURE: 479700 0 0 0 0 0 0 0 0 0 GPRESSURE: 479700 0 0 0 0 0 0 0 0 0 PRESSAVG: 479700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479700 0 0 0 0 0 0 0 0 0 ENERGY: 479700 3748.4882 6006.6093 5114.8513 1273.9964 -46.8634 -1844.3524 0.0000 11368.8076 7183.5554 32805.0923 298.7051 25621.5369 32866.1823 298.1663 PRESSURE: 479800 0 0 0 0 0 0 0 0 0 GPRESSURE: 479800 0 0 0 0 0 0 0 0 0 PRESSAVG: 479800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479800 0 0 0 0 0 0 0 0 0 ENERGY: 479800 3711.1333 6007.1035 5153.7625 1182.3244 -47.2466 -1821.8828 0.0000 11364.7265 7141.6750 32691.5959 296.9637 25549.9209 32759.4699 296.8838 PRESSURE: 479900 0 0 0 0 0 0 0 0 0 GPRESSURE: 479900 0 0 0 0 0 0 0 0 0 PRESSAVG: 479900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479900 0 0 0 0 0 0 0 0 0 ENERGY: 479900 3782.5776 6048.4816 5110.5095 1247.3503 -46.9354 -1856.1755 0.0000 11363.7757 7158.2378 32807.8214 297.6524 25649.5837 32872.6429 295.7574 PRESSURE: 480000 0 0 0 0 0 0 0 0 0 GPRESSURE: 480000 0 0 0 0 0 0 0 0 0 PRESSAVG: 480000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480000 0 0 0 0 0 0 0 0 0 TIMING: 480000 CPU: 9183.88, 0.019191/step Wall: 9226.32, 0.0192967/step, 0.117924 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480000 3728.4526 6053.9525 5112.5705 1234.2282 -47.0962 -1795.9226 0.0000 11361.0114 7146.3837 32793.5802 297.1595 25647.1965 32854.6521 299.1054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 480100 0 0 0 0 0 0 0 0 0 GPRESSURE: 480100 0 0 0 0 0 0 0 0 0 PRESSAVG: 480100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480100 0 0 0 0 0 0 0 0 0 ENERGY: 480100 3701.4763 6096.1511 5128.8337 1220.7832 -46.3498 -1849.1584 0.0000 11365.4357 7191.1780 32808.3499 299.0221 25617.1719 32871.5270 298.5384 PRESSURE: 480200 0 0 0 0 0 0 0 0 0 GPRESSURE: 480200 0 0 0 0 0 0 0 0 0 PRESSAVG: 480200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480200 0 0 0 0 0 0 0 0 0 ENERGY: 480200 3793.1536 6170.2730 5128.3131 1244.6646 -45.6566 -1810.5240 0.0000 11360.6759 6966.7609 32807.6607 289.6904 25840.8998 32864.9089 298.7709 LDB: ============= START OF LOAD BALANCING ============== 9232.24 LDB: ============== END OF LOAD BALANCING =============== 9232.24 LDB: =============== DONE WITH MIGRATION ================ 9232.24 PRESSURE: 480300 0 0 0 0 0 0 0 0 0 GPRESSURE: 480300 0 0 0 0 0 0 0 0 0 PRESSAVG: 480300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480300 0 0 0 0 0 0 0 0 0 ENERGY: 480300 3699.1793 6114.0377 5142.7152 1187.6084 -45.0603 -1808.6634 0.0000 11369.2029 7194.6308 32853.6507 299.1657 25659.0199 32914.0137 300.0814 LDB: ============= START OF LOAD BALANCING ============== 9234.18 LDB: ============== END OF LOAD BALANCING =============== 9234.18 LDB: =============== DONE WITH MIGRATION ================ 9234.18 PRESSURE: 480400 0 0 0 0 0 0 0 0 0 GPRESSURE: 480400 0 0 0 0 0 0 0 0 0 PRESSAVG: 480400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480400 0 0 0 0 0 0 0 0 0 ENERGY: 480400 3776.0773 6071.3554 5134.7011 1235.5602 -44.1865 -1795.2435 0.0000 11365.1859 7178.7389 32922.1888 298.5049 25743.4499 32988.5074 300.6619 PRESSURE: 480500 0 0 0 0 0 0 0 0 0 GPRESSURE: 480500 0 0 0 0 0 0 0 0 0 PRESSAVG: 480500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480500 0 0 0 0 0 0 0 0 0 ENERGY: 480500 3709.4352 6069.7482 5123.8225 1240.2144 -43.0264 -1825.1452 0.0000 11367.5768 7286.4278 32929.0531 302.9828 25642.6253 32993.2567 301.0182 PRESSURE: 480600 0 0 0 0 0 0 0 0 0 GPRESSURE: 480600 0 0 0 0 0 0 0 0 0 PRESSAVG: 480600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480600 0 0 0 0 0 0 0 0 0 ENERGY: 480600 3733.4567 6041.9226 5169.5347 1211.8118 -42.6070 -1838.7395 0.0000 11359.4174 7202.7057 32837.5023 299.5014 25634.7966 32904.8606 300.6213 PRESSURE: 480700 0 0 0 0 0 0 0 0 0 GPRESSURE: 480700 0 0 0 0 0 0 0 0 0 PRESSAVG: 480700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480700 0 0 0 0 0 0 0 0 0 ENERGY: 480700 3721.9839 6097.6484 5139.6441 1220.5355 -43.5612 -1750.1003 0.0000 11348.2035 7220.5029 32954.8568 300.2415 25734.3540 33012.9479 300.3322 PRESSURE: 480800 0 0 0 0 0 0 0 0 0 GPRESSURE: 480800 0 0 0 0 0 0 0 0 0 PRESSAVG: 480800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480800 0 0 0 0 0 0 0 0 0 ENERGY: 480800 3772.6616 6072.4034 5143.2666 1230.1904 -42.8953 -1747.8901 0.0000 11341.9269 7176.5942 32946.2577 298.4157 25769.6635 33009.3600 301.0378 PRESSURE: 480900 0 0 0 0 0 0 0 0 0 GPRESSURE: 480900 0 0 0 0 0 0 0 0 0 PRESSAVG: 480900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480900 0 0 0 0 0 0 0 0 0 ENERGY: 480900 3819.7174 5931.0447 5179.0598 1271.6313 -42.5203 -1775.9848 0.0000 11350.9001 7197.5923 32931.4405 299.2888 25733.8482 32989.6729 301.7507 PRESSURE: 481000 0 0 0 0 0 0 0 0 0 GPRESSURE: 481000 0 0 0 0 0 0 0 0 0 PRESSAVG: 481000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481000 0 0 0 0 0 0 0 0 0 TIMING: 481000 CPU: 9203.1, 0.0192165/step Wall: 9245.69, 0.0193642/step, 0.112958 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 481000 3825.6250 6119.0680 5120.6703 1235.3010 -42.2823 -1881.9037 0.0000 11359.3827 7203.3495 32939.2104 299.5282 25735.8610 33003.1682 301.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 481000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 481000 WRITING COORDINATES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 481100 0 0 0 0 0 0 0 0 0 GPRESSURE: 481100 0 0 0 0 0 0 0 0 0 PRESSAVG: 481100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481100 0 0 0 0 0 0 0 0 0 ENERGY: 481100 3805.4427 6027.6524 5080.8502 1243.4782 -43.4629 -1763.9589 0.0000 11346.2735 7271.8347 32968.1100 302.3759 25696.2752 33032.8875 301.2265 PRESSURE: 481200 0 0 0 0 0 0 0 0 0 GPRESSURE: 481200 0 0 0 0 0 0 0 0 0 PRESSAVG: 481200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481200 0 0 0 0 0 0 0 0 0 ENERGY: 481200 3818.6512 6033.6560 5145.2148 1240.8326 -43.5142 -1714.9879 0.0000 11343.1454 7228.6480 33051.6460 300.5802 25822.9980 33116.5093 303.0489 PRESSURE: 481300 0 0 0 0 0 0 0 0 0 GPRESSURE: 481300 0 0 0 0 0 0 0 0 0 PRESSAVG: 481300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481300 0 0 0 0 0 0 0 0 0 ENERGY: 481300 3735.0188 6042.4939 5141.1014 1221.9600 -43.0075 -1747.6791 0.0000 11336.2956 7207.8753 32894.0584 299.7164 25686.1831 32952.2266 302.5885 PRESSURE: 481400 0 0 0 0 0 0 0 0 0 GPRESSURE: 481400 0 0 0 0 0 0 0 0 0 PRESSAVG: 481400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481400 0 0 0 0 0 0 0 0 0 ENERGY: 481400 3704.8883 6140.2235 5114.6987 1221.2230 -44.3187 -1830.9282 0.0000 11339.6679 7186.4110 32831.8654 298.8239 25645.4544 32892.7442 299.5379 PRESSURE: 481500 0 0 0 0 0 0 0 0 0 GPRESSURE: 481500 0 0 0 0 0 0 0 0 0 PRESSAVG: 481500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481500 0 0 0 0 0 0 0 0 0 ENERGY: 481500 3639.5339 6047.0493 5096.2504 1260.3065 -42.3515 -1776.9239 0.0000 11343.8669 7218.3618 32786.0934 300.1524 25567.7316 32848.1659 298.7778 PRESSURE: 481600 0 0 0 0 0 0 0 0 0 GPRESSURE: 481600 0 0 0 0 0 0 0 0 0 PRESSAVG: 481600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481600 0 0 0 0 0 0 0 0 0 ENERGY: 481600 3781.0533 6129.1023 5171.3416 1215.0116 -43.8981 -1842.1016 0.0000 11346.2227 7154.9308 32911.6626 297.5149 25756.7318 32974.8931 299.9179 PRESSURE: 481700 0 0 0 0 0 0 0 0 0 GPRESSURE: 481700 0 0 0 0 0 0 0 0 0 PRESSAVG: 481700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481700 0 0 0 0 0 0 0 0 0 ENERGY: 481700 3780.5270 6067.8266 5133.9190 1235.5138 -47.1806 -1795.4539 0.0000 11359.1485 7202.7872 32937.0876 299.5048 25734.3004 32998.1400 300.0386 PRESSURE: 481800 0 0 0 0 0 0 0 0 0 GPRESSURE: 481800 0 0 0 0 0 0 0 0 0 PRESSAVG: 481800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481800 0 0 0 0 0 0 0 0 0 ENERGY: 481800 3719.7657 6088.9084 5152.3806 1249.9059 -45.3398 -1768.1827 0.0000 11363.3326 7130.8622 32891.6328 296.5141 25760.7707 32954.6746 299.3516 PRESSURE: 481900 0 0 0 0 0 0 0 0 0 GPRESSURE: 481900 0 0 0 0 0 0 0 0 0 PRESSAVG: 481900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481900 0 0 0 0 0 0 0 0 0 ENERGY: 481900 3741.1928 6098.3299 5185.8954 1217.3324 -45.7083 -1813.1511 0.0000 11353.7566 7158.8745 32896.5222 297.6789 25737.6477 32957.8380 299.9097 PRESSURE: 482000 0 0 0 0 0 0 0 0 0 GPRESSURE: 482000 0 0 0 0 0 0 0 0 0 PRESSAVG: 482000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482000 0 0 0 0 0 0 0 0 0 TIMING: 482000 CPU: 9222.27, 0.0191749/step Wall: 9264.96, 0.0192686/step, 0.107048 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 482000 3692.9592 6115.2355 5104.7307 1244.8139 -47.4320 -1811.3516 0.0000 11353.6162 7270.7166 32923.2886 302.3295 25652.5720 32985.7275 300.6916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 482000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 482000 WRITING COORDINATES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 482100 0 0 0 0 0 0 0 0 0 GPRESSURE: 482100 0 0 0 0 0 0 0 0 0 PRESSAVG: 482100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482100 0 0 0 0 0 0 0 0 0 ENERGY: 482100 3775.2121 6020.4416 5117.2205 1236.9105 -47.0862 -1808.9839 0.0000 11342.5817 7198.8308 32835.1271 299.3403 25636.2963 32893.5753 300.1535 PRESSURE: 482200 0 0 0 0 0 0 0 0 0 GPRESSURE: 482200 0 0 0 0 0 0 0 0 0 PRESSAVG: 482200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482200 0 0 0 0 0 0 0 0 0 ENERGY: 482200 3787.1837 6071.9579 5115.7336 1179.1604 -46.2925 -1865.6256 0.0000 11342.8661 7264.1129 32849.0965 302.0549 25584.9836 32913.5493 299.7034 PRESSURE: 482300 0 0 0 0 0 0 0 0 0 GPRESSURE: 482300 0 0 0 0 0 0 0 0 0 PRESSAVG: 482300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482300 0 0 0 0 0 0 0 0 0 ENERGY: 482300 3716.8900 6077.5041 5146.1706 1224.0467 -45.5399 -1899.0060 0.0000 11345.9750 7250.2450 32816.2855 301.4782 25566.0405 32880.7281 298.9801 PRESSURE: 482400 0 0 0 0 0 0 0 0 0 GPRESSURE: 482400 0 0 0 0 0 0 0 0 0 PRESSAVG: 482400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482400 0 0 0 0 0 0 0 0 0 ENERGY: 482400 3735.4202 6050.7284 5197.2810 1222.9603 -45.1340 -1840.2934 0.0000 11341.9426 7213.7200 32876.6250 299.9594 25662.9050 32940.7077 299.5805 PRESSURE: 482500 0 0 0 0 0 0 0 0 0 GPRESSURE: 482500 0 0 0 0 0 0 0 0 0 PRESSAVG: 482500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482500 0 0 0 0 0 0 0 0 0 ENERGY: 482500 3769.6935 6153.4083 5138.8482 1198.0192 -45.4173 -1812.6859 0.0000 11339.0575 7224.2971 32965.2205 300.3992 25740.9235 33025.7540 300.5269 PRESSURE: 482600 0 0 0 0 0 0 0 0 0 GPRESSURE: 482600 0 0 0 0 0 0 0 0 0 PRESSAVG: 482600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482600 0 0 0 0 0 0 0 0 0 ENERGY: 482600 3760.3033 6089.8911 5126.6388 1257.9486 -45.3429 -1797.8882 0.0000 11349.6387 7220.5979 32961.7874 300.2454 25741.1895 33025.3568 302.2824 PRESSURE: 482700 0 0 0 0 0 0 0 0 0 GPRESSURE: 482700 0 0 0 0 0 0 0 0 0 PRESSAVG: 482700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482700 0 0 0 0 0 0 0 0 0 ENERGY: 482700 3835.5139 6110.3042 5126.7429 1245.3853 -45.6734 -1891.5601 0.0000 11350.9953 7174.0710 32905.7791 298.3108 25731.7081 32970.6674 301.0808 PRESSURE: 482800 0 0 0 0 0 0 0 0 0 GPRESSURE: 482800 0 0 0 0 0 0 0 0 0 PRESSAVG: 482800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482800 0 0 0 0 0 0 0 0 0 ENERGY: 482800 3784.7074 6072.3237 5151.5135 1205.6962 -44.8694 -1769.4022 0.0000 11341.7319 7217.6854 32959.3865 300.1243 25741.7011 33020.9344 301.5032 PRESSURE: 482900 0 0 0 0 0 0 0 0 0 GPRESSURE: 482900 0 0 0 0 0 0 0 0 0 PRESSAVG: 482900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482900 0 0 0 0 0 0 0 0 0 ENERGY: 482900 3710.0161 6042.5335 5161.5923 1212.9381 -43.4275 -1793.6741 0.0000 11336.4842 7167.5559 32794.0186 298.0398 25626.4627 32854.2033 299.5253 PRESSURE: 483000 0 0 0 0 0 0 0 0 0 GPRESSURE: 483000 0 0 0 0 0 0 0 0 0 PRESSAVG: 483000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483000 0 0 0 0 0 0 0 0 0 TIMING: 483000 CPU: 9241.49, 0.0192193/step Wall: 9284.24, 0.0192805/step, 0.101758 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 483000 3761.9763 5994.8435 5189.0819 1228.1993 -44.4189 -1776.3951 0.0000 11342.8370 7084.4540 32780.5780 294.5843 25696.1240 32841.6887 296.8610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 483000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 483000 WRITING COORDINATES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 483100 0 0 0 0 0 0 0 0 0 GPRESSURE: 483100 0 0 0 0 0 0 0 0 0 PRESSAVG: 483100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483100 0 0 0 0 0 0 0 0 0 ENERGY: 483100 3767.5896 6003.1531 5123.2326 1228.7898 -43.9165 -1804.5558 0.0000 11340.3129 7151.8231 32766.4288 297.3856 25614.6058 32833.1156 298.6209 PRESSURE: 483200 0 0 0 0 0 0 0 0 0 GPRESSURE: 483200 0 0 0 0 0 0 0 0 0 PRESSAVG: 483200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483200 0 0 0 0 0 0 0 0 0 ENERGY: 483200 3716.4793 6079.9263 5090.1427 1211.6409 -44.8704 -1792.7338 0.0000 11338.6808 7152.9828 32752.2485 297.4339 25599.2657 32813.1317 297.5371 PRESSURE: 483300 0 0 0 0 0 0 0 0 0 GPRESSURE: 483300 0 0 0 0 0 0 0 0 0 PRESSAVG: 483300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483300 0 0 0 0 0 0 0 0 0 ENERGY: 483300 3776.5655 6014.0373 5122.1193 1227.2653 -45.3092 -1891.8112 0.0000 11345.8803 7175.0108 32723.7580 298.3498 25548.7472 32780.7123 296.3943 PRESSURE: 483400 0 0 0 0 0 0 0 0 0 GPRESSURE: 483400 0 0 0 0 0 0 0 0 0 PRESSAVG: 483400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483400 0 0 0 0 0 0 0 0 0 ENERGY: 483400 3695.8797 6031.0338 5142.7163 1257.2286 -43.5588 -1761.8775 0.0000 11335.2418 7096.9743 32753.6383 295.1049 25656.6640 32819.5253 296.9819 PRESSURE: 483500 0 0 0 0 0 0 0 0 0 GPRESSURE: 483500 0 0 0 0 0 0 0 0 0 PRESSAVG: 483500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483500 0 0 0 0 0 0 0 0 0 ENERGY: 483500 3771.0643 6110.5164 5119.0448 1174.3590 -45.7993 -1891.4666 0.0000 11333.5456 7181.3096 32752.5738 298.6117 25571.2643 32820.4778 298.5132 PRESSURE: 483600 0 0 0 0 0 0 0 0 0 GPRESSURE: 483600 0 0 0 0 0 0 0 0 0 PRESSAVG: 483600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483600 0 0 0 0 0 0 0 0 0 ENERGY: 483600 3707.2517 6118.5366 5138.6758 1206.6282 -48.4088 -1832.4736 0.0000 11330.3107 7135.9868 32756.5073 296.7271 25620.5205 32817.4294 297.6262 PRESSURE: 483700 0 0 0 0 0 0 0 0 0 GPRESSURE: 483700 0 0 0 0 0 0 0 0 0 PRESSAVG: 483700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483700 0 0 0 0 0 0 0 0 0 ENERGY: 483700 3714.5557 6118.6613 5073.3167 1221.9851 -47.9669 -1872.4856 0.0000 11336.1972 7168.9502 32713.2137 298.0978 25544.2634 32775.6069 298.0104 PRESSURE: 483800 0 0 0 0 0 0 0 0 0 GPRESSURE: 483800 0 0 0 0 0 0 0 0 0 PRESSAVG: 483800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483800 0 0 0 0 0 0 0 0 0 ENERGY: 483800 3761.2153 6036.0974 5116.6852 1246.6390 -47.4580 -1831.3269 0.0000 11332.8956 7185.4509 32800.1985 298.7840 25614.7476 32861.8420 298.0992 PRESSURE: 483900 0 0 0 0 0 0 0 0 0 GPRESSURE: 483900 0 0 0 0 0 0 0 0 0 PRESSAVG: 483900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483900 0 0 0 0 0 0 0 0 0 ENERGY: 483900 3762.7106 6053.9142 5156.0998 1186.2752 -45.4945 -1826.2653 0.0000 11343.6129 7171.8869 32802.7396 298.2199 25630.8527 32864.7995 299.0984 PRESSURE: 484000 0 0 0 0 0 0 0 0 0 GPRESSURE: 484000 0 0 0 0 0 0 0 0 0 PRESSAVG: 484000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484000 0 0 0 0 0 0 0 0 0 TIMING: 484000 CPU: 9260.73, 0.0192377/step Wall: 9303.54, 0.0192997/step, 0.0964986 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 484000 3700.9236 6051.3821 5187.1208 1229.1456 -46.0920 -1830.1747 0.0000 11335.9663 7153.8075 32782.0792 297.4682 25628.2717 32845.1511 297.7218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 484000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 484000 WRITING COORDINATES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 484100 0 0 0 0 0 0 0 0 0 GPRESSURE: 484100 0 0 0 0 0 0 0 0 0 PRESSAVG: 484100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484100 0 0 0 0 0 0 0 0 0 ENERGY: 484100 3736.5628 6035.4345 5108.4112 1202.1611 -45.6845 -1897.1274 0.0000 11342.9500 7221.5699 32704.2776 300.2858 25482.7077 32769.9169 297.3243 PRESSURE: 484200 0 0 0 0 0 0 0 0 0 GPRESSURE: 484200 0 0 0 0 0 0 0 0 0 PRESSAVG: 484200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484200 0 0 0 0 0 0 0 0 0 ENERGY: 484200 3703.3234 6089.7660 5077.0664 1193.6142 -45.1157 -1759.2153 0.0000 11338.2789 7173.9522 32771.6699 298.3058 25597.7177 32833.5255 296.2152 LDB: ============= START OF LOAD BALANCING ============== 9309.47 LDB: ============== END OF LOAD BALANCING =============== 9309.49 LDB: =============== DONE WITH MIGRATION ================ 9309.5 PRESSURE: 484300 0 0 0 0 0 0 0 0 0 GPRESSURE: 484300 0 0 0 0 0 0 0 0 0 PRESSAVG: 484300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484300 0 0 0 0 0 0 0 0 0 ENERGY: 484300 3789.4296 6057.4401 5094.0589 1216.5622 -44.4080 -1816.1381 0.0000 11329.8946 7234.3041 32861.1434 300.8154 25626.8393 32922.7491 299.4174 LDB: ============= START OF LOAD BALANCING ============== 9311.46 LDB: ============== END OF LOAD BALANCING =============== 9311.46 LDB: =============== DONE WITH MIGRATION ================ 9311.46 PRESSURE: 484400 0 0 0 0 0 0 0 0 0 GPRESSURE: 484400 0 0 0 0 0 0 0 0 0 PRESSAVG: 484400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484400 0 0 0 0 0 0 0 0 0 ENERGY: 484400 3718.3996 6038.9078 5097.4385 1208.5349 -45.3515 -1771.2376 0.0000 11333.9090 7273.0692 32853.6699 302.4273 25580.6008 32909.6918 300.8950 PRESSURE: 484500 0 0 0 0 0 0 0 0 0 GPRESSURE: 484500 0 0 0 0 0 0 0 0 0 PRESSAVG: 484500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484500 0 0 0 0 0 0 0 0 0 ENERGY: 484500 3739.2933 6069.0801 5136.5847 1226.2171 -45.5093 -1792.0895 0.0000 11342.4015 7273.6258 32949.6038 302.4504 25675.9779 33009.2332 300.6437 PRESSURE: 484600 0 0 0 0 0 0 0 0 0 GPRESSURE: 484600 0 0 0 0 0 0 0 0 0 PRESSAVG: 484600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484600 0 0 0 0 0 0 0 0 0 ENERGY: 484600 3740.4451 6012.4885 5145.4034 1235.2174 -47.3928 -1759.0286 0.0000 11340.9358 7185.5409 32853.6097 298.7877 25668.0688 32920.8726 300.7171 PRESSURE: 484700 0 0 0 0 0 0 0 0 0 GPRESSURE: 484700 0 0 0 0 0 0 0 0 0 PRESSAVG: 484700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484700 0 0 0 0 0 0 0 0 0 ENERGY: 484700 3796.7849 6098.5668 5121.0122 1227.7128 -48.4012 -1825.9111 0.0000 11351.1717 7105.8752 32826.8114 295.4751 25720.9361 32887.1655 299.6235 PRESSURE: 484800 0 0 0 0 0 0 0 0 0 GPRESSURE: 484800 0 0 0 0 0 0 0 0 0 PRESSAVG: 484800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484800 0 0 0 0 0 0 0 0 0 ENERGY: 484800 3767.9138 6008.8873 5133.3735 1225.9708 -48.1721 -1817.6732 0.0000 11345.0947 7256.1250 32871.5198 301.7227 25615.3948 32930.2858 299.6122 PRESSURE: 484900 0 0 0 0 0 0 0 0 0 GPRESSURE: 484900 0 0 0 0 0 0 0 0 0 PRESSAVG: 484900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484900 0 0 0 0 0 0 0 0 0 ENERGY: 484900 3770.8019 6057.2257 5194.1990 1218.3142 -47.0669 -1842.2609 0.0000 11339.8293 7163.1383 32854.1807 297.8562 25691.0424 32913.5519 299.9690 PRESSURE: 485000 0 0 0 0 0 0 0 0 0 GPRESSURE: 485000 0 0 0 0 0 0 0 0 0 PRESSAVG: 485000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485000 0 0 0 0 0 0 0 0 0 TIMING: 485000 CPU: 9280.49, 0.019758/step Wall: 9323.44, 0.0199044/step, 0.0939929 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 485000 3795.1330 6058.9416 5167.5827 1195.0704 -47.2298 -1811.5473 0.0000 11342.3343 7180.2451 32880.5301 298.5675 25700.2850 32936.6069 299.6835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 485100 0 0 0 0 0 0 0 0 0 GPRESSURE: 485100 0 0 0 0 0 0 0 0 0 PRESSAVG: 485100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485100 0 0 0 0 0 0 0 0 0 ENERGY: 485100 3710.4726 6049.5183 5112.6716 1252.7699 -46.4528 -1832.8921 0.0000 11347.8369 7262.1886 32856.1131 301.9748 25593.9245 32915.5558 300.6303 PRESSURE: 485200 0 0 0 0 0 0 0 0 0 GPRESSURE: 485200 0 0 0 0 0 0 0 0 0 PRESSAVG: 485200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485200 0 0 0 0 0 0 0 0 0 ENERGY: 485200 3795.2669 6052.0961 5165.1353 1228.7218 -46.6743 -1849.4227 0.0000 11353.7503 7180.1798 32879.0533 298.5648 25698.8735 32940.8396 301.1720 PRESSURE: 485300 0 0 0 0 0 0 0 0 0 GPRESSURE: 485300 0 0 0 0 0 0 0 0 0 PRESSAVG: 485300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485300 0 0 0 0 0 0 0 0 0 ENERGY: 485300 3712.7849 6104.2225 5158.2549 1239.2512 -46.8172 -1845.3114 0.0000 11354.4480 7165.6599 32842.4928 297.9610 25676.8328 32904.7374 299.8942 PRESSURE: 485400 0 0 0 0 0 0 0 0 0 GPRESSURE: 485400 0 0 0 0 0 0 0 0 0 PRESSAVG: 485400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485400 0 0 0 0 0 0 0 0 0 ENERGY: 485400 3720.7614 5983.0997 5138.5946 1245.7725 -47.5156 -1808.7207 0.0000 11351.4913 7303.3750 32886.8582 303.6874 25583.4831 32947.4461 299.4657 PRESSURE: 485500 0 0 0 0 0 0 0 0 0 GPRESSURE: 485500 0 0 0 0 0 0 0 0 0 PRESSAVG: 485500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485500 0 0 0 0 0 0 0 0 0 ENERGY: 485500 3712.2215 6119.1606 5100.9780 1215.3080 -45.4134 -1868.8770 0.0000 11354.9863 7214.8101 32803.1742 300.0048 25588.3641 32862.5822 299.2638 PRESSURE: 485600 0 0 0 0 0 0 0 0 0 GPRESSURE: 485600 0 0 0 0 0 0 0 0 0 PRESSAVG: 485600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485600 0 0 0 0 0 0 0 0 0 ENERGY: 485600 3792.8296 6003.4193 5164.4766 1229.3177 -45.1807 -1823.0110 0.0000 11351.5404 7236.9782 32910.3701 300.9265 25673.3919 32972.4116 300.0361 PRESSURE: 485700 0 0 0 0 0 0 0 0 0 GPRESSURE: 485700 0 0 0 0 0 0 0 0 0 PRESSAVG: 485700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485700 0 0 0 0 0 0 0 0 0 ENERGY: 485700 3724.5173 6125.4814 5113.8514 1198.5181 -47.1137 -1798.7846 0.0000 11345.6194 7355.1512 33017.2404 305.8404 25662.0892 33079.9190 301.7583 PRESSURE: 485800 0 0 0 0 0 0 0 0 0 GPRESSURE: 485800 0 0 0 0 0 0 0 0 0 PRESSAVG: 485800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485800 0 0 0 0 0 0 0 0 0 ENERGY: 485800 3718.6172 6039.6899 5123.3585 1208.2947 -46.3696 -1826.6005 0.0000 11343.7462 7334.9929 32895.7293 305.0022 25560.7364 32969.5508 302.4407 PRESSURE: 485900 0 0 0 0 0 0 0 0 0 GPRESSURE: 485900 0 0 0 0 0 0 0 0 0 PRESSAVG: 485900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485900 0 0 0 0 0 0 0 0 0 ENERGY: 485900 3819.8083 6070.4459 5138.7359 1255.1275 -45.3721 -1857.7753 0.0000 11337.0502 7183.5446 32901.5649 298.7047 25718.0203 32968.5915 301.0613 PRESSURE: 486000 0 0 0 0 0 0 0 0 0 GPRESSURE: 486000 0 0 0 0 0 0 0 0 0 PRESSAVG: 486000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486000 0 0 0 0 0 0 0 0 0 TIMING: 486000 CPU: 9299.87, 0.0193766/step Wall: 9342.91, 0.0194713/step, 0.086539 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 486000 3784.0904 6053.4005 5174.3836 1253.4835 -45.6712 -1832.1136 0.0000 11336.6507 7099.5368 32823.7606 295.2115 25724.2238 32879.5616 299.4568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 486000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 486000 WRITING COORDINATES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 486100 0 0 0 0 0 0 0 0 0 GPRESSURE: 486100 0 0 0 0 0 0 0 0 0 PRESSAVG: 486100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486100 0 0 0 0 0 0 0 0 0 ENERGY: 486100 3705.6313 6059.9569 5150.8768 1218.5066 -46.5455 -1834.5656 0.0000 11344.0196 7168.6856 32766.5658 298.0868 25597.8802 32832.5625 298.3803 PRESSURE: 486200 0 0 0 0 0 0 0 0 0 GPRESSURE: 486200 0 0 0 0 0 0 0 0 0 PRESSAVG: 486200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486200 0 0 0 0 0 0 0 0 0 ENERGY: 486200 3751.4370 6056.5667 5158.2580 1245.5208 -45.3235 -1833.2211 0.0000 11342.1182 7198.5361 32873.8924 299.3281 25675.3563 32928.5811 298.9016 PRESSURE: 486300 0 0 0 0 0 0 0 0 0 GPRESSURE: 486300 0 0 0 0 0 0 0 0 0 PRESSAVG: 486300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486300 0 0 0 0 0 0 0 0 0 ENERGY: 486300 3731.3845 5979.6418 5169.4035 1238.4018 -48.1442 -1800.7632 0.0000 11342.1086 7191.5390 32803.5716 299.0371 25612.0327 32867.0294 299.9615 PRESSURE: 486400 0 0 0 0 0 0 0 0 0 GPRESSURE: 486400 0 0 0 0 0 0 0 0 0 PRESSAVG: 486400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486400 0 0 0 0 0 0 0 0 0 ENERGY: 486400 3728.9336 5963.2195 5136.6453 1257.0372 -48.0049 -1792.9123 0.0000 11350.8776 7165.8871 32761.6831 297.9705 25595.7960 32826.7901 298.3329 PRESSURE: 486500 0 0 0 0 0 0 0 0 0 GPRESSURE: 486500 0 0 0 0 0 0 0 0 0 PRESSAVG: 486500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486500 0 0 0 0 0 0 0 0 0 ENERGY: 486500 3780.3943 6054.4257 5143.0301 1234.5540 -46.1875 -1827.0987 0.0000 11350.8700 7125.7480 32815.7360 296.3014 25689.9880 32879.9382 298.7441 PRESSURE: 486600 0 0 0 0 0 0 0 0 0 GPRESSURE: 486600 0 0 0 0 0 0 0 0 0 PRESSAVG: 486600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486600 0 0 0 0 0 0 0 0 0 ENERGY: 486600 3694.2604 6054.0312 5120.5547 1217.3003 -48.3149 -1762.8322 0.0000 11350.1621 7159.6386 32784.8001 297.7106 25625.1615 32848.2901 298.3528 PRESSURE: 486700 0 0 0 0 0 0 0 0 0 GPRESSURE: 486700 0 0 0 0 0 0 0 0 0 PRESSAVG: 486700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486700 0 0 0 0 0 0 0 0 0 ENERGY: 486700 3656.2672 6082.6496 5165.0531 1231.6506 -45.9048 -1800.6618 0.0000 11356.6718 7086.0318 32731.7575 294.6499 25645.7257 32791.6985 297.4594 PRESSURE: 486800 0 0 0 0 0 0 0 0 0 GPRESSURE: 486800 0 0 0 0 0 0 0 0 0 PRESSAVG: 486800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486800 0 0 0 0 0 0 0 0 0 ENERGY: 486800 3682.7602 6076.8565 5135.2457 1161.5271 -47.1486 -1756.4591 0.0000 11346.9756 7240.4662 32840.2236 301.0716 25599.7574 32903.5607 298.1016 PRESSURE: 486900 0 0 0 0 0 0 0 0 0 GPRESSURE: 486900 0 0 0 0 0 0 0 0 0 PRESSAVG: 486900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486900 0 0 0 0 0 0 0 0 0 ENERGY: 486900 3743.3959 6049.1649 5134.4389 1217.1166 -45.8029 -1820.7495 0.0000 11357.8189 7143.3061 32778.6888 297.0315 25635.3827 32837.6567 298.9061 PRESSURE: 487000 0 0 0 0 0 0 0 0 0 GPRESSURE: 487000 0 0 0 0 0 0 0 0 0 PRESSAVG: 487000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487000 0 0 0 0 0 0 0 0 0 TIMING: 487000 CPU: 9319.11, 0.0192441/step Wall: 9362.22, 0.0193087/step, 0.0804528 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 487000 3709.3358 6045.2139 5146.8407 1238.5825 -45.9906 -1795.8020 0.0000 11357.6616 7199.0512 32854.8931 299.3495 25655.8419 32913.0918 299.0638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 487000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 487000 WRITING COORDINATES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 487100 0 0 0 0 0 0 0 0 0 GPRESSURE: 487100 0 0 0 0 0 0 0 0 0 PRESSAVG: 487100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487100 0 0 0 0 0 0 0 0 0 ENERGY: 487100 3709.9273 6029.9174 5141.7513 1170.3170 -46.7272 -1786.2592 0.0000 11365.1344 7193.3962 32777.4572 299.1143 25584.0610 32841.0375 298.8776 PRESSURE: 487200 0 0 0 0 0 0 0 0 0 GPRESSURE: 487200 0 0 0 0 0 0 0 0 0 PRESSAVG: 487200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487200 0 0 0 0 0 0 0 0 0 ENERGY: 487200 3761.3151 6088.4161 5140.6422 1202.6843 -46.0790 -1831.7922 0.0000 11367.5091 7088.6566 32771.3523 294.7591 25682.6957 32828.9316 297.8210 PRESSURE: 487300 0 0 0 0 0 0 0 0 0 GPRESSURE: 487300 0 0 0 0 0 0 0 0 0 PRESSAVG: 487300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487300 0 0 0 0 0 0 0 0 0 ENERGY: 487300 3732.6519 5988.4945 5141.6954 1244.9635 -46.7472 -1843.9110 0.0000 11364.9140 7215.7597 32797.8208 300.0442 25582.0611 32860.9413 298.3219 PRESSURE: 487400 0 0 0 0 0 0 0 0 0 GPRESSURE: 487400 0 0 0 0 0 0 0 0 0 PRESSAVG: 487400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487400 0 0 0 0 0 0 0 0 0 ENERGY: 487400 3742.9236 6131.2048 5124.2301 1204.8053 -47.5623 -1845.3537 0.0000 11361.8252 7167.0346 32839.1077 298.0182 25672.0731 32896.5424 298.8543 PRESSURE: 487500 0 0 0 0 0 0 0 0 0 GPRESSURE: 487500 0 0 0 0 0 0 0 0 0 PRESSAVG: 487500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487500 0 0 0 0 0 0 0 0 0 ENERGY: 487500 3783.8838 6020.3146 5109.2391 1218.9035 -47.4315 -1814.5005 0.0000 11358.7827 7275.1669 32904.3586 302.5145 25629.1917 32964.6420 301.1225 PRESSURE: 487600 0 0 0 0 0 0 0 0 0 GPRESSURE: 487600 0 0 0 0 0 0 0 0 0 PRESSAVG: 487600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487600 0 0 0 0 0 0 0 0 0 ENERGY: 487600 3638.2213 6013.3747 5216.6485 1261.8882 -47.1125 -1746.1461 0.0000 11353.0764 7153.7438 32843.6944 297.4655 25689.9505 32902.8906 300.0357 PRESSURE: 487700 0 0 0 0 0 0 0 0 0 GPRESSURE: 487700 0 0 0 0 0 0 0 0 0 PRESSAVG: 487700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487700 0 0 0 0 0 0 0 0 0 ENERGY: 487700 3735.0968 6072.9449 5143.7230 1230.8688 -47.3302 -1847.2241 0.0000 11354.2257 7241.4657 32883.7705 301.1131 25642.3048 32953.1434 299.5349 PRESSURE: 487800 0 0 0 0 0 0 0 0 0 GPRESSURE: 487800 0 0 0 0 0 0 0 0 0 PRESSAVG: 487800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487800 0 0 0 0 0 0 0 0 0 ENERGY: 487800 3739.9365 6052.2987 5151.6838 1217.6202 -47.3936 -1867.5997 0.0000 11363.3265 7292.0641 32901.9363 303.2171 25609.8723 32972.9096 300.0790 PRESSURE: 487900 0 0 0 0 0 0 0 0 0 GPRESSURE: 487900 0 0 0 0 0 0 0 0 0 PRESSAVG: 487900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487900 0 0 0 0 0 0 0 0 0 ENERGY: 487900 3763.3438 6044.6001 5095.2104 1275.9872 -47.1976 -1832.6671 0.0000 11373.8295 7276.7084 32949.8147 302.5786 25673.1063 33017.6338 301.7066 PRESSURE: 488000 0 0 0 0 0 0 0 0 0 GPRESSURE: 488000 0 0 0 0 0 0 0 0 0 PRESSAVG: 488000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488000 0 0 0 0 0 0 0 0 0 TIMING: 488000 CPU: 9338.34, 0.0192328/step Wall: 9381.52, 0.019296/step, 0.0750401 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 488000 3747.1515 6061.3758 5167.1340 1257.6213 -48.5577 -1821.7525 0.0000 11376.9329 7227.2973 32967.2026 300.5240 25739.9054 33024.9574 301.5137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 488000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 488000 WRITING COORDINATES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 488100 0 0 0 0 0 0 0 0 0 GPRESSURE: 488100 0 0 0 0 0 0 0 0 0 PRESSAVG: 488100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488100 0 0 0 0 0 0 0 0 0 ENERGY: 488100 3775.1740 6076.8975 5133.6358 1223.6468 -46.2759 -1856.2951 0.0000 11380.1165 7225.4286 32912.3283 300.4463 25686.8997 32976.8660 301.0617 PRESSURE: 488200 0 0 0 0 0 0 0 0 0 GPRESSURE: 488200 0 0 0 0 0 0 0 0 0 PRESSAVG: 488200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488200 0 0 0 0 0 0 0 0 0 ENERGY: 488200 3720.9138 6118.9579 5108.8570 1219.9844 -45.1606 -1757.3091 0.0000 11378.9145 7129.5691 32874.7271 296.4603 25745.1580 32933.9588 299.6055 LDB: ============= START OF LOAD BALANCING ============== 9387.42 LDB: ============== END OF LOAD BALANCING =============== 9387.42 LDB: =============== DONE WITH MIGRATION ================ 9387.42 PRESSURE: 488300 0 0 0 0 0 0 0 0 0 GPRESSURE: 488300 0 0 0 0 0 0 0 0 0 PRESSAVG: 488300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488300 0 0 0 0 0 0 0 0 0 ENERGY: 488300 3791.8851 6005.9067 5068.4792 1237.0244 -46.4245 -1797.3821 0.0000 11385.9916 7162.4178 32807.8981 297.8262 25645.4803 32869.4520 299.0598 LDB: ============= START OF LOAD BALANCING ============== 9389.36 LDB: ============== END OF LOAD BALANCING =============== 9389.36 LDB: =============== DONE WITH MIGRATION ================ 9389.36 PRESSURE: 488400 0 0 0 0 0 0 0 0 0 GPRESSURE: 488400 0 0 0 0 0 0 0 0 0 PRESSAVG: 488400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488400 0 0 0 0 0 0 0 0 0 ENERGY: 488400 3775.4790 5968.7887 5124.5223 1222.3842 -45.8662 -1833.7211 0.0000 11382.2228 7176.7470 32770.5568 298.4220 25593.8099 32830.7122 297.0331 PRESSURE: 488500 0 0 0 0 0 0 0 0 0 GPRESSURE: 488500 0 0 0 0 0 0 0 0 0 PRESSAVG: 488500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488500 0 0 0 0 0 0 0 0 0 ENERGY: 488500 3693.6597 6024.5568 5164.9592 1200.1207 -46.6658 -1824.6153 0.0000 11380.1869 7170.6964 32762.8986 298.1704 25592.2021 32819.7254 298.2039 PRESSURE: 488600 0 0 0 0 0 0 0 0 0 GPRESSURE: 488600 0 0 0 0 0 0 0 0 0 PRESSAVG: 488600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488600 0 0 0 0 0 0 0 0 0 ENERGY: 488600 3690.8401 6018.2766 5123.9064 1224.2490 -46.6065 -1849.7060 0.0000 11385.3492 7208.8196 32755.1284 299.7557 25546.3088 32820.7059 296.5534 PRESSURE: 488700 0 0 0 0 0 0 0 0 0 GPRESSURE: 488700 0 0 0 0 0 0 0 0 0 PRESSAVG: 488700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488700 0 0 0 0 0 0 0 0 0 ENERGY: 488700 3714.9414 6089.8378 5094.8823 1232.0624 -47.7812 -1816.4072 0.0000 11369.9506 7109.1274 32746.6137 295.6103 25637.4863 32806.9030 297.6323 PRESSURE: 488800 0 0 0 0 0 0 0 0 0 GPRESSURE: 488800 0 0 0 0 0 0 0 0 0 PRESSAVG: 488800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488800 0 0 0 0 0 0 0 0 0 ENERGY: 488800 3716.6509 6095.5689 5121.8416 1240.0766 -46.2109 -1842.2493 0.0000 11366.0864 7123.1336 32774.8978 296.1927 25651.7641 32835.6780 298.0502 PRESSURE: 488900 0 0 0 0 0 0 0 0 0 GPRESSURE: 488900 0 0 0 0 0 0 0 0 0 PRESSAVG: 488900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488900 0 0 0 0 0 0 0 0 0 ENERGY: 488900 3780.6567 6129.3179 5152.9581 1204.3177 -45.5032 -1819.5394 0.0000 11365.3707 7178.0186 32945.5971 298.4749 25767.5785 33005.3404 299.8858 PRESSURE: 489000 0 0 0 0 0 0 0 0 0 GPRESSURE: 489000 0 0 0 0 0 0 0 0 0 PRESSAVG: 489000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489000 0 0 0 0 0 0 0 0 0 TIMING: 489000 CPU: 9357.52, 0.0191781/step Wall: 9400.85, 0.0193313/step, 0.0698075 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 489000 3734.7331 6091.7678 5166.7062 1244.2554 -45.4719 -1821.5160 0.0000 11374.8694 7155.7088 32901.0527 297.5472 25745.3440 32962.0500 300.1089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 489000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 489000 WRITING COORDINATES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 489100 0 0 0 0 0 0 0 0 0 GPRESSURE: 489100 0 0 0 0 0 0 0 0 0 PRESSAVG: 489100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489100 0 0 0 0 0 0 0 0 0 ENERGY: 489100 3780.5236 6128.0410 5178.2502 1198.7622 -45.5134 -1874.1319 0.0000 11368.7597 7161.1971 32895.8885 297.7754 25734.6914 32959.6918 299.0644 PRESSURE: 489200 0 0 0 0 0 0 0 0 0 GPRESSURE: 489200 0 0 0 0 0 0 0 0 0 PRESSAVG: 489200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489200 0 0 0 0 0 0 0 0 0 ENERGY: 489200 3771.7255 6056.1332 5115.2767 1237.1960 -47.0106 -1759.8992 0.0000 11370.3923 7253.4119 32997.2257 301.6099 25743.8139 33062.3762 301.4695 PRESSURE: 489300 0 0 0 0 0 0 0 0 0 GPRESSURE: 489300 0 0 0 0 0 0 0 0 0 PRESSAVG: 489300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489300 0 0 0 0 0 0 0 0 0 ENERGY: 489300 3700.5689 6070.8494 5148.8410 1253.6381 -47.0911 -1725.4318 0.0000 11373.5405 7159.9294 32934.8445 297.7227 25774.9151 32988.9332 300.9810 PRESSURE: 489400 0 0 0 0 0 0 0 0 0 GPRESSURE: 489400 0 0 0 0 0 0 0 0 0 PRESSAVG: 489400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489400 0 0 0 0 0 0 0 0 0 ENERGY: 489400 3767.9176 6043.4580 5147.2721 1198.1979 -45.1974 -1748.4737 0.0000 11373.7188 7235.8827 32972.7759 300.8810 25736.8932 33039.4371 300.8784 PRESSURE: 489500 0 0 0 0 0 0 0 0 0 GPRESSURE: 489500 0 0 0 0 0 0 0 0 0 PRESSAVG: 489500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489500 0 0 0 0 0 0 0 0 0 ENERGY: 489500 3736.2544 6193.0936 5132.5216 1238.2936 -47.5078 -1842.8878 0.0000 11370.5076 7171.9168 32952.1919 298.2212 25780.2751 33010.0894 301.7377 PRESSURE: 489600 0 0 0 0 0 0 0 0 0 GPRESSURE: 489600 0 0 0 0 0 0 0 0 0 PRESSAVG: 489600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489600 0 0 0 0 0 0 0 0 0 ENERGY: 489600 3744.9380 6065.0119 5157.2128 1239.7254 -47.0383 -1823.2530 0.0000 11368.1911 7141.6042 32846.3921 296.9607 25704.7879 32907.0797 300.2934 PRESSURE: 489700 0 0 0 0 0 0 0 0 0 GPRESSURE: 489700 0 0 0 0 0 0 0 0 0 PRESSAVG: 489700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489700 0 0 0 0 0 0 0 0 0 ENERGY: 489700 3686.0516 5996.3634 5147.0223 1259.6834 -47.6582 -1832.3558 0.0000 11372.8676 7228.8511 32810.8255 300.5886 25581.9744 32875.3480 298.3488 PRESSURE: 489800 0 0 0 0 0 0 0 0 0 GPRESSURE: 489800 0 0 0 0 0 0 0 0 0 PRESSAVG: 489800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489800 0 0 0 0 0 0 0 0 0 ENERGY: 489800 3647.5821 6085.3537 5119.8306 1245.5235 -47.3340 -1795.5083 0.0000 11371.2170 7090.6922 32717.3569 294.8437 25626.6647 32782.6683 297.6707 PRESSURE: 489900 0 0 0 0 0 0 0 0 0 GPRESSURE: 489900 0 0 0 0 0 0 0 0 0 PRESSAVG: 489900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489900 0 0 0 0 0 0 0 0 0 ENERGY: 489900 3658.9112 5952.6474 5134.4463 1241.3014 -48.2497 -1814.5693 0.0000 11357.9331 7301.8039 32784.2244 303.6221 25482.4205 32845.9623 297.8678 PRESSURE: 490000 0 0 0 0 0 0 0 0 0 GPRESSURE: 490000 0 0 0 0 0 0 0 0 0 PRESSAVG: 490000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490000 0 0 0 0 0 0 0 0 0 TIMING: 490000 CPU: 9376.73, 0.0192134/step Wall: 9420.13, 0.01928/step, 0.0642666 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490000 3784.2013 5990.3204 5163.4824 1229.5331 -46.6581 -1833.2476 0.0000 11363.5660 7167.2912 32818.4886 298.0288 25651.1974 32869.2934 298.0384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 490100 0 0 0 0 0 0 0 0 0 GPRESSURE: 490100 0 0 0 0 0 0 0 0 0 PRESSAVG: 490100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490100 0 0 0 0 0 0 0 0 0 ENERGY: 490100 3730.1143 6109.4455 5152.3190 1234.6244 -46.8825 -1832.1877 0.0000 11354.0950 7172.9001 32874.4281 298.2621 25701.5280 32949.1260 299.7402 PRESSURE: 490200 0 0 0 0 0 0 0 0 0 GPRESSURE: 490200 0 0 0 0 0 0 0 0 0 PRESSAVG: 490200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490200 0 0 0 0 0 0 0 0 0 ENERGY: 490200 3742.8642 6060.1449 5169.0767 1239.8538 -46.0224 -1833.6114 0.0000 11350.2163 7206.7572 32889.2791 299.6699 25682.5219 32961.1028 301.0099 PRESSURE: 490300 0 0 0 0 0 0 0 0 0 GPRESSURE: 490300 0 0 0 0 0 0 0 0 0 PRESSAVG: 490300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490300 0 0 0 0 0 0 0 0 0 ENERGY: 490300 3696.6555 6192.4800 5122.9983 1243.7201 -47.2220 -1871.1944 0.0000 11351.7012 7132.5653 32821.7040 296.5849 25689.1386 32885.7320 299.4189 PRESSURE: 490400 0 0 0 0 0 0 0 0 0 GPRESSURE: 490400 0 0 0 0 0 0 0 0 0 PRESSAVG: 490400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490400 0 0 0 0 0 0 0 0 0 ENERGY: 490400 3766.0905 6066.7719 5102.5262 1215.4666 -46.6511 -1807.2097 0.0000 11353.2744 7111.1525 32761.4213 295.6945 25650.2689 32824.6966 298.0923 PRESSURE: 490500 0 0 0 0 0 0 0 0 0 GPRESSURE: 490500 0 0 0 0 0 0 0 0 0 PRESSAVG: 490500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490500 0 0 0 0 0 0 0 0 0 ENERGY: 490500 3740.6226 6107.9718 5096.4468 1214.5153 -46.6124 -1813.4382 0.0000 11347.0021 7180.4405 32826.9484 298.5756 25646.5079 32887.9353 298.7138 PRESSURE: 490600 0 0 0 0 0 0 0 0 0 GPRESSURE: 490600 0 0 0 0 0 0 0 0 0 PRESSAVG: 490600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490600 0 0 0 0 0 0 0 0 0 ENERGY: 490600 3739.5369 6008.2214 5154.7566 1238.3771 -46.8386 -1830.6276 0.0000 11343.1970 7221.1853 32827.8081 300.2699 25606.6228 32889.3747 299.1313 PRESSURE: 490700 0 0 0 0 0 0 0 0 0 GPRESSURE: 490700 0 0 0 0 0 0 0 0 0 PRESSAVG: 490700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490700 0 0 0 0 0 0 0 0 0 ENERGY: 490700 3761.6220 6079.0411 5181.2261 1226.9069 -46.9780 -1904.8708 0.0000 11343.1078 7119.3048 32759.3597 296.0335 25640.0549 32818.0894 298.9748 PRESSURE: 490800 0 0 0 0 0 0 0 0 0 GPRESSURE: 490800 0 0 0 0 0 0 0 0 0 PRESSAVG: 490800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490800 0 0 0 0 0 0 0 0 0 ENERGY: 490800 3708.8535 6026.2302 5153.8594 1199.9234 -47.2426 -1832.3082 0.0000 11337.8444 7252.0525 32799.2125 301.5534 25547.1600 32859.1977 298.2387 PRESSURE: 490900 0 0 0 0 0 0 0 0 0 GPRESSURE: 490900 0 0 0 0 0 0 0 0 0 PRESSAVG: 490900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490900 0 0 0 0 0 0 0 0 0 ENERGY: 490900 3769.0050 5996.2962 5154.0441 1231.7824 -46.3755 -1799.2713 0.0000 11331.1700 7224.5590 32861.2099 300.4101 25636.6509 32921.2353 299.9903 PRESSURE: 491000 0 0 0 0 0 0 0 0 0 GPRESSURE: 491000 0 0 0 0 0 0 0 0 0 PRESSAVG: 491000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491000 0 0 0 0 0 0 0 0 0 TIMING: 491000 CPU: 9396, 0.019264/step Wall: 9439.46, 0.0193275/step, 0.0590561 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 491000 3732.0271 6031.2547 5175.2181 1224.8347 -45.4187 -1793.1733 0.0000 11334.3456 7225.0487 32884.1368 300.4305 25659.0881 32944.4922 299.5090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 491000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 491000 WRITING COORDINATES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491100 0 0 0 0 0 0 0 0 0 GPRESSURE: 491100 0 0 0 0 0 0 0 0 0 PRESSAVG: 491100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491100 0 0 0 0 0 0 0 0 0 ENERGY: 491100 3701.6273 6113.8359 5152.3367 1229.1006 -47.6613 -1835.3996 0.0000 11335.3451 7192.3852 32841.5700 299.0723 25649.1847 32902.0807 299.5769 PRESSURE: 491200 0 0 0 0 0 0 0 0 0 GPRESSURE: 491200 0 0 0 0 0 0 0 0 0 PRESSAVG: 491200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491200 0 0 0 0 0 0 0 0 0 ENERGY: 491200 3734.2491 5971.1231 5165.3922 1224.4032 -50.3844 -1798.3962 0.0000 11333.5966 7231.6998 32811.6835 300.7071 25579.9837 32874.6547 300.1853 PRESSURE: 491300 0 0 0 0 0 0 0 0 0 GPRESSURE: 491300 0 0 0 0 0 0 0 0 0 PRESSAVG: 491300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491300 0 0 0 0 0 0 0 0 0 ENERGY: 491300 3703.4920 6012.5467 5174.3666 1200.9460 -49.6030 -1821.6248 0.0000 11331.0059 7274.3655 32825.4949 302.4812 25551.1294 32890.6753 300.2140 PRESSURE: 491400 0 0 0 0 0 0 0 0 0 GPRESSURE: 491400 0 0 0 0 0 0 0 0 0 PRESSAVG: 491400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491400 0 0 0 0 0 0 0 0 0 ENERGY: 491400 3695.4825 6024.3979 5178.4506 1221.0810 -48.8497 -1829.1369 0.0000 11329.7771 7139.6507 32710.8533 296.8795 25571.2026 32778.3430 298.1211 PRESSURE: 491500 0 0 0 0 0 0 0 0 0 GPRESSURE: 491500 0 0 0 0 0 0 0 0 0 PRESSAVG: 491500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491500 0 0 0 0 0 0 0 0 0 ENERGY: 491500 3672.9242 6067.6890 5170.5706 1220.6019 -47.7795 -1796.3165 0.0000 11329.9039 7165.4307 32783.0244 297.9515 25617.5937 32840.1867 298.7709 PRESSURE: 491600 0 0 0 0 0 0 0 0 0 GPRESSURE: 491600 0 0 0 0 0 0 0 0 0 PRESSAVG: 491600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491600 0 0 0 0 0 0 0 0 0 ENERGY: 491600 3685.7220 6052.7879 5160.7380 1223.4514 -48.2568 -1821.4137 0.0000 11332.2779 7124.3561 32709.6627 296.2435 25585.3066 32768.7029 296.5991 PRESSURE: 491700 0 0 0 0 0 0 0 0 0 GPRESSURE: 491700 0 0 0 0 0 0 0 0 0 PRESSAVG: 491700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491700 0 0 0 0 0 0 0 0 0 ENERGY: 491700 3640.6169 5959.5634 5120.9210 1238.1261 -47.7782 -1820.7434 0.0000 11329.4593 7188.9832 32609.1483 298.9308 25420.1650 32671.6204 296.4258 PRESSURE: 491800 0 0 0 0 0 0 0 0 0 GPRESSURE: 491800 0 0 0 0 0 0 0 0 0 PRESSAVG: 491800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491800 0 0 0 0 0 0 0 0 0 ENERGY: 491800 3668.7030 6075.9599 5185.5673 1195.4412 -48.2918 -1800.6421 0.0000 11324.5596 7007.5416 32608.8386 291.3862 25601.2969 32668.4978 294.8758 PRESSURE: 491900 0 0 0 0 0 0 0 0 0 GPRESSURE: 491900 0 0 0 0 0 0 0 0 0 PRESSAVG: 491900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491900 0 0 0 0 0 0 0 0 0 ENERGY: 491900 3756.3641 6045.8482 5133.5793 1205.0277 -49.0328 -1860.3392 0.0000 11330.1585 7109.9672 32671.5731 295.6452 25561.6058 32734.7887 295.8133 PRESSURE: 492000 0 0 0 0 0 0 0 0 0 GPRESSURE: 492000 0 0 0 0 0 0 0 0 0 PRESSAVG: 492000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492000 0 0 0 0 0 0 0 0 0 TIMING: 492000 CPU: 9415.28, 0.0192805/step Wall: 9458.8, 0.019343/step, 0.0537306 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 492000 3734.4229 6048.4342 5135.6625 1220.8548 -48.9621 -1862.9202 0.0000 11338.2055 7107.6666 32673.3643 295.5495 25565.6977 32735.1394 296.6499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 492000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 492000 WRITING COORDINATES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 492100 0 0 0 0 0 0 0 0 0 GPRESSURE: 492100 0 0 0 0 0 0 0 0 0 PRESSAVG: 492100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492100 0 0 0 0 0 0 0 0 0 ENERGY: 492100 3686.1411 6098.0974 5130.5138 1259.2057 -48.1030 -1860.2656 0.0000 11335.6944 7189.6295 32790.9133 298.9577 25601.2837 32851.8137 297.6319 PRESSURE: 492200 0 0 0 0 0 0 0 0 0 GPRESSURE: 492200 0 0 0 0 0 0 0 0 0 PRESSAVG: 492200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492200 0 0 0 0 0 0 0 0 0 ENERGY: 492200 3700.4754 6112.7183 5158.0426 1232.4263 -48.0436 -1825.4086 0.0000 11336.6948 7152.1989 32819.1040 297.4013 25666.9051 32876.2133 299.4150 LDB: ============= START OF LOAD BALANCING ============== 9464.74 LDB: ============== END OF LOAD BALANCING =============== 9464.74 LDB: =============== DONE WITH MIGRATION ================ 9464.74 PRESSURE: 492300 0 0 0 0 0 0 0 0 0 GPRESSURE: 492300 0 0 0 0 0 0 0 0 0 PRESSAVG: 492300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492300 0 0 0 0 0 0 0 0 0 ENERGY: 492300 3604.7427 6006.7952 5173.6405 1233.3122 -47.7012 -1850.1950 0.0000 11343.8663 7302.8745 32767.3352 303.6666 25464.4607 32829.2483 298.8865 LDB: ============= START OF LOAD BALANCING ============== 9466.69 LDB: ============== END OF LOAD BALANCING =============== 9466.69 LDB: =============== DONE WITH MIGRATION ================ 9466.69 PRESSURE: 492400 0 0 0 0 0 0 0 0 0 GPRESSURE: 492400 0 0 0 0 0 0 0 0 0 PRESSAVG: 492400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492400 0 0 0 0 0 0 0 0 0 ENERGY: 492400 3673.7811 6105.2179 5132.1314 1231.1903 -48.6140 -1785.8868 0.0000 11341.9162 7154.5800 32804.3162 297.5003 25649.7363 32866.1389 298.3005 PRESSURE: 492500 0 0 0 0 0 0 0 0 0 GPRESSURE: 492500 0 0 0 0 0 0 0 0 0 PRESSAVG: 492500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492500 0 0 0 0 0 0 0 0 0 ENERGY: 492500 3696.6601 6050.0817 5190.1756 1217.0967 -49.2782 -1838.7198 0.0000 11348.4118 7096.5326 32710.9604 295.0866 25614.4278 32774.5318 297.6778 PRESSURE: 492600 0 0 0 0 0 0 0 0 0 GPRESSURE: 492600 0 0 0 0 0 0 0 0 0 PRESSAVG: 492600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492600 0 0 0 0 0 0 0 0 0 ENERGY: 492600 3764.1357 6073.6596 5165.4293 1238.4952 -49.1106 -1877.2565 0.0000 11346.3671 7118.1134 32779.8331 295.9839 25661.7198 32835.2171 296.9979 PRESSURE: 492700 0 0 0 0 0 0 0 0 0 GPRESSURE: 492700 0 0 0 0 0 0 0 0 0 PRESSAVG: 492700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492700 0 0 0 0 0 0 0 0 0 ENERGY: 492700 3743.0802 5982.6088 5148.6369 1223.3332 -47.8665 -1801.8055 0.0000 11351.8121 7061.1358 32660.9349 293.6147 25599.7992 32725.7085 296.0819 PRESSURE: 492800 0 0 0 0 0 0 0 0 0 GPRESSURE: 492800 0 0 0 0 0 0 0 0 0 PRESSAVG: 492800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492800 0 0 0 0 0 0 0 0 0 ENERGY: 492800 3781.2808 6047.8635 5129.9591 1235.8814 -48.8104 -1881.2053 0.0000 11355.4624 7096.0976 32716.5290 295.0685 25620.4313 32775.6826 296.3792 PRESSURE: 492900 0 0 0 0 0 0 0 0 0 GPRESSURE: 492900 0 0 0 0 0 0 0 0 0 PRESSAVG: 492900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492900 0 0 0 0 0 0 0 0 0 ENERGY: 492900 3780.4201 6067.1368 5108.7509 1192.2728 -47.9819 -1836.7087 0.0000 11356.6939 7162.1042 32782.6881 297.8132 25620.5840 32843.7321 298.1373 PRESSURE: 493000 0 0 0 0 0 0 0 0 0 GPRESSURE: 493000 0 0 0 0 0 0 0 0 0 PRESSAVG: 493000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493000 0 0 0 0 0 0 0 0 0 TIMING: 493000 CPU: 9434.52, 0.0192456/step Wall: 9478.2, 0.0193979/step, 0.0484948 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 493000 3720.8606 6020.4777 5122.7814 1238.0741 -49.3288 -1804.3783 0.0000 11356.8701 7154.5093 32759.8661 297.4973 25605.3568 32823.0741 297.3729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 493000 WRITING COORDINATES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 493100 0 0 0 0 0 0 0 0 0 GPRESSURE: 493100 0 0 0 0 0 0 0 0 0 PRESSAVG: 493100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493100 0 0 0 0 0 0 0 0 0 ENERGY: 493100 3690.5369 6058.2204 5137.5977 1208.6938 -49.0748 -1792.2055 0.0000 11358.4244 7105.7584 32717.9512 295.4702 25612.1928 32778.8417 297.5485 PRESSURE: 493200 0 0 0 0 0 0 0 0 0 GPRESSURE: 493200 0 0 0 0 0 0 0 0 0 PRESSAVG: 493200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493200 0 0 0 0 0 0 0 0 0 ENERGY: 493200 3656.3854 6060.6591 5105.7949 1235.5151 -50.3085 -1810.2229 0.0000 11354.1034 7204.4082 32756.3346 299.5722 25551.9264 32812.0303 297.8526 PRESSURE: 493300 0 0 0 0 0 0 0 0 0 GPRESSURE: 493300 0 0 0 0 0 0 0 0 0 PRESSAVG: 493300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493300 0 0 0 0 0 0 0 0 0 ENERGY: 493300 3690.0451 6148.2180 5104.4447 1225.5736 -49.6339 -1832.6653 0.0000 11356.2536 7234.1813 32876.4169 300.8102 25642.2356 32938.5818 299.7800 PRESSURE: 493400 0 0 0 0 0 0 0 0 0 GPRESSURE: 493400 0 0 0 0 0 0 0 0 0 PRESSAVG: 493400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493400 0 0 0 0 0 0 0 0 0 ENERGY: 493400 3749.0486 6002.0056 5108.8204 1248.4531 -49.8207 -1804.5671 0.0000 11347.6381 7295.9061 32897.4840 303.3769 25601.5779 32956.8536 301.3288 PRESSURE: 493500 0 0 0 0 0 0 0 0 0 GPRESSURE: 493500 0 0 0 0 0 0 0 0 0 PRESSAVG: 493500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493500 0 0 0 0 0 0 0 0 0 ENERGY: 493500 3789.9900 6053.2180 5158.4207 1199.9165 -49.2858 -1875.1636 0.0000 11343.6104 7290.3053 32911.0114 303.1440 25620.7061 32977.8838 300.5352 PRESSURE: 493600 0 0 0 0 0 0 0 0 0 GPRESSURE: 493600 0 0 0 0 0 0 0 0 0 PRESSAVG: 493600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493600 0 0 0 0 0 0 0 0 0 ENERGY: 493600 3781.0312 6082.8453 5106.9872 1236.8988 -49.0794 -1903.2729 0.0000 11341.8446 7266.2334 32863.4883 302.1430 25597.2549 32931.7281 300.6077 PRESSURE: 493700 0 0 0 0 0 0 0 0 0 GPRESSURE: 493700 0 0 0 0 0 0 0 0 0 PRESSAVG: 493700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493700 0 0 0 0 0 0 0 0 0 ENERGY: 493700 3685.1288 6118.1762 5121.5451 1208.2237 -47.6272 -1864.8917 0.0000 11337.5337 7239.1540 32797.2426 301.0170 25558.0886 32870.4013 301.1252 PRESSURE: 493800 0 0 0 0 0 0 0 0 0 GPRESSURE: 493800 0 0 0 0 0 0 0 0 0 PRESSAVG: 493800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493800 0 0 0 0 0 0 0 0 0 ENERGY: 493800 3617.3086 6122.2334 5162.3047 1188.8561 -46.9694 -1782.8521 0.0000 11338.3400 7160.4706 32759.6919 297.7452 25599.2213 32821.7314 298.6958 PRESSURE: 493900 0 0 0 0 0 0 0 0 0 GPRESSURE: 493900 0 0 0 0 0 0 0 0 0 PRESSAVG: 493900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493900 0 0 0 0 0 0 0 0 0 ENERGY: 493900 3736.2119 6024.3401 5174.7743 1225.4660 -48.2011 -1807.5627 0.0000 11340.5603 7094.4618 32740.0506 295.0005 25645.5889 32794.1347 297.8810 PRESSURE: 494000 0 0 0 0 0 0 0 0 0 GPRESSURE: 494000 0 0 0 0 0 0 0 0 0 PRESSAVG: 494000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494000 0 0 0 0 0 0 0 0 0 TIMING: 494000 CPU: 9453.8, 0.0192796/step Wall: 9497.55, 0.0193494/step, 0.0429986 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 494000 3680.7639 6027.1423 5171.8346 1190.5446 -49.1451 -1868.4866 0.0000 11348.9797 7192.9823 32694.6158 299.0971 25501.6335 32752.0892 296.9394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 494000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 494000 WRITING COORDINATES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 494100 0 0 0 0 0 0 0 0 0 GPRESSURE: 494100 0 0 0 0 0 0 0 0 0 PRESSAVG: 494100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494100 0 0 0 0 0 0 0 0 0 ENERGY: 494100 3677.6687 6024.1739 5137.9577 1235.5563 -48.1664 -1857.6288 0.0000 11355.5105 7209.0510 32734.1229 299.7653 25525.0719 32795.2736 297.6000 PRESSURE: 494200 0 0 0 0 0 0 0 0 0 GPRESSURE: 494200 0 0 0 0 0 0 0 0 0 PRESSAVG: 494200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494200 0 0 0 0 0 0 0 0 0 ENERGY: 494200 3661.7712 6078.4400 5143.2864 1210.3543 -48.4913 -1833.2971 0.0000 11352.1647 7249.9368 32814.1651 301.4654 25564.2283 32878.5791 298.5719 PRESSURE: 494300 0 0 0 0 0 0 0 0 0 GPRESSURE: 494300 0 0 0 0 0 0 0 0 0 PRESSAVG: 494300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494300 0 0 0 0 0 0 0 0 0 ENERGY: 494300 3686.7987 6072.2946 5155.4775 1207.4557 -49.1658 -1829.8104 0.0000 11353.7061 7250.0935 32846.8500 301.4719 25596.7564 32912.0578 299.5055 PRESSURE: 494400 0 0 0 0 0 0 0 0 0 GPRESSURE: 494400 0 0 0 0 0 0 0 0 0 PRESSAVG: 494400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494400 0 0 0 0 0 0 0 0 0 ENERGY: 494400 3726.4959 6041.2073 5134.3333 1229.9002 -50.0750 -1797.1271 0.0000 11351.0888 7259.7468 32895.5702 301.8733 25635.8234 32956.1707 301.6142 PRESSURE: 494500 0 0 0 0 0 0 0 0 0 GPRESSURE: 494500 0 0 0 0 0 0 0 0 0 PRESSAVG: 494500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494500 0 0 0 0 0 0 0 0 0 ENERGY: 494500 3780.8680 6076.2838 5166.1033 1221.0682 -48.2276 -1863.7451 0.0000 11354.0812 7222.0349 32908.4666 300.3052 25686.4317 32969.9859 300.7552 PRESSURE: 494600 0 0 0 0 0 0 0 0 0 GPRESSURE: 494600 0 0 0 0 0 0 0 0 0 PRESSAVG: 494600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494600 0 0 0 0 0 0 0 0 0 ENERGY: 494600 3790.6329 6087.8138 5159.0345 1201.7340 -49.4425 -1782.8202 0.0000 11355.1238 7239.5890 33001.6652 301.0351 25762.0763 33058.1758 301.4651 PRESSURE: 494700 0 0 0 0 0 0 0 0 0 GPRESSURE: 494700 0 0 0 0 0 0 0 0 0 PRESSAVG: 494700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494700 0 0 0 0 0 0 0 0 0 ENERGY: 494700 3770.3087 6142.2306 5123.7480 1214.4734 -47.4087 -1877.0723 0.0000 11352.5777 7218.1800 32897.0374 300.1449 25678.8574 32959.8435 302.5904 PRESSURE: 494800 0 0 0 0 0 0 0 0 0 GPRESSURE: 494800 0 0 0 0 0 0 0 0 0 PRESSAVG: 494800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494800 0 0 0 0 0 0 0 0 0 ENERGY: 494800 3718.9385 6136.1307 5095.6050 1206.6094 -48.0325 -1796.1711 0.0000 11353.9470 7286.0997 32953.1265 302.9691 25667.0269 33019.1809 301.5306 PRESSURE: 494900 0 0 0 0 0 0 0 0 0 GPRESSURE: 494900 0 0 0 0 0 0 0 0 0 PRESSAVG: 494900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494900 0 0 0 0 0 0 0 0 0 ENERGY: 494900 3727.2012 6034.5559 5149.2009 1183.2403 -48.2873 -1801.4618 0.0000 11360.1889 7315.3329 32919.9710 304.1847 25604.6381 32977.2538 301.0609 PRESSURE: 495000 0 0 0 0 0 0 0 0 0 GPRESSURE: 495000 0 0 0 0 0 0 0 0 0 PRESSAVG: 495000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495000 0 0 0 0 0 0 0 0 0 TIMING: 495000 CPU: 9473.07, 0.0192663/step Wall: 9516.88, 0.0193314/step, 0.0375889 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 495000 3720.9103 6129.7968 5096.8158 1226.2174 -48.6932 -1874.0459 0.0000 11351.2958 7296.7073 32899.0043 303.4102 25602.2970 32968.7736 301.7814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 495100 0 0 0 0 0 0 0 0 0 GPRESSURE: 495100 0 0 0 0 0 0 0 0 0 PRESSAVG: 495100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495100 0 0 0 0 0 0 0 0 0 ENERGY: 495100 3761.3726 6108.0945 5130.8369 1221.0407 -47.9676 -1859.9886 0.0000 11351.1006 7272.8059 32937.2949 302.4163 25664.4890 33000.7235 300.8040 PRESSURE: 495200 0 0 0 0 0 0 0 0 0 GPRESSURE: 495200 0 0 0 0 0 0 0 0 0 PRESSAVG: 495200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495200 0 0 0 0 0 0 0 0 0 ENERGY: 495200 3745.1801 6197.7992 5108.0078 1245.3319 -48.0388 -1907.4012 0.0000 11342.7094 7215.9769 32899.5652 300.0533 25683.5883 32967.8601 302.4567 PRESSURE: 495300 0 0 0 0 0 0 0 0 0 GPRESSURE: 495300 0 0 0 0 0 0 0 0 0 PRESSAVG: 495300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495300 0 0 0 0 0 0 0 0 0 ENERGY: 495300 3727.2196 6071.5819 5148.4539 1226.8271 -49.2508 -1834.6138 0.0000 11343.2299 7251.1062 32884.5539 301.5140 25633.4477 32945.9267 300.9386 PRESSURE: 495400 0 0 0 0 0 0 0 0 0 GPRESSURE: 495400 0 0 0 0 0 0 0 0 0 PRESSAVG: 495400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495400 0 0 0 0 0 0 0 0 0 ENERGY: 495400 3742.9113 6046.7504 5136.2648 1214.0921 -49.9493 -1855.3418 0.0000 11352.9836 7281.9764 32869.6875 302.7977 25587.7111 32931.3070 301.4531 PRESSURE: 495500 0 0 0 0 0 0 0 0 0 GPRESSURE: 495500 0 0 0 0 0 0 0 0 0 PRESSAVG: 495500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495500 0 0 0 0 0 0 0 0 0 ENERGY: 495500 3771.0460 6124.4650 5136.1749 1204.7366 -49.6108 -1832.9807 0.0000 11349.0816 7151.4135 32854.3262 297.3686 25702.9127 32913.9872 300.1541 PRESSURE: 495600 0 0 0 0 0 0 0 0 0 GPRESSURE: 495600 0 0 0 0 0 0 0 0 0 PRESSAVG: 495600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495600 0 0 0 0 0 0 0 0 0 ENERGY: 495600 3804.2233 6058.6105 5132.7909 1263.7414 -48.1998 -1862.4434 0.0000 11357.5781 7165.8922 32872.1931 297.9707 25706.3009 32931.6284 299.0745 PRESSURE: 495700 0 0 0 0 0 0 0 0 0 GPRESSURE: 495700 0 0 0 0 0 0 0 0 0 PRESSAVG: 495700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495700 0 0 0 0 0 0 0 0 0 ENERGY: 495700 3717.0930 6100.5853 5123.2976 1241.3372 -49.3688 -1834.0782 0.0000 11355.7172 7180.7674 32835.3506 298.5892 25654.5832 32897.1223 298.8794 PRESSURE: 495800 0 0 0 0 0 0 0 0 0 GPRESSURE: 495800 0 0 0 0 0 0 0 0 0 PRESSAVG: 495800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495800 0 0 0 0 0 0 0 0 0 ENERGY: 495800 3739.4310 6106.2771 5150.6863 1259.3841 -49.2550 -1799.5312 0.0000 11356.5712 7135.0860 32898.6494 296.6897 25763.5634 32957.7082 299.2791 PRESSURE: 495900 0 0 0 0 0 0 0 0 0 GPRESSURE: 495900 0 0 0 0 0 0 0 0 0 PRESSAVG: 495900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495900 0 0 0 0 0 0 0 0 0 ENERGY: 495900 3708.7567 6002.8039 5121.6507 1268.5261 -50.5850 -1813.4585 0.0000 11358.3503 7197.2067 32793.2510 299.2728 25596.0442 32858.1291 300.1952 PRESSURE: 496000 0 0 0 0 0 0 0 0 0 GPRESSURE: 496000 0 0 0 0 0 0 0 0 0 PRESSAVG: 496000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496000 0 0 0 0 0 0 0 0 0 TIMING: 496000 CPU: 9492.31, 0.0192386/step Wall: 9536.18, 0.0193024/step, 0.0321707 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 496000 3653.7872 6018.8962 5154.7677 1248.4761 -49.1935 -1845.2452 0.0000 11355.6878 7204.5861 32741.7623 299.5796 25537.1763 32802.2188 298.7486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 496000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 496000 WRITING COORDINATES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 496100 0 0 0 0 0 0 0 0 0 GPRESSURE: 496100 0 0 0 0 0 0 0 0 0 PRESSAVG: 496100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496100 0 0 0 0 0 0 0 0 0 ENERGY: 496100 3700.2185 6015.4092 5131.8499 1245.5097 -48.1825 -1806.1551 0.0000 11355.3125 7228.7825 32822.7448 300.5858 25593.9623 32885.2085 298.3605 PRESSURE: 496200 0 0 0 0 0 0 0 0 0 GPRESSURE: 496200 0 0 0 0 0 0 0 0 0 PRESSAVG: 496200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496200 0 0 0 0 0 0 0 0 0 ENERGY: 496200 3679.2743 6078.6102 5149.7490 1216.9507 -47.5114 -1839.9923 0.0000 11357.4983 7083.9854 32678.5642 294.5648 25594.5788 32741.9428 297.9997 LDB: ============= START OF LOAD BALANCING ============== 9542.11 LDB: ============== END OF LOAD BALANCING =============== 9542.12 LDB: =============== DONE WITH MIGRATION ================ 9542.12 PRESSURE: 496300 0 0 0 0 0 0 0 0 0 GPRESSURE: 496300 0 0 0 0 0 0 0 0 0 PRESSAVG: 496300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496300 0 0 0 0 0 0 0 0 0 ENERGY: 496300 3606.0583 6102.4721 5091.6358 1221.9961 -46.6377 -1845.1581 0.0000 11355.0713 7103.0256 32588.4634 295.3566 25485.4378 32659.0621 295.4226 LDB: ============= START OF LOAD BALANCING ============== 9544.06 LDB: ============== END OF LOAD BALANCING =============== 9544.06 LDB: =============== DONE WITH MIGRATION ================ 9544.06 PRESSURE: 496400 0 0 0 0 0 0 0 0 0 GPRESSURE: 496400 0 0 0 0 0 0 0 0 0 PRESSAVG: 496400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496400 0 0 0 0 0 0 0 0 0 ENERGY: 496400 3649.0262 5981.9766 5192.8719 1227.0502 -49.2021 -1880.1334 0.0000 11352.3451 7140.3232 32614.2577 296.9075 25473.9345 32676.6561 295.7174 PRESSURE: 496500 0 0 0 0 0 0 0 0 0 GPRESSURE: 496500 0 0 0 0 0 0 0 0 0 PRESSAVG: 496500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496500 0 0 0 0 0 0 0 0 0 ENERGY: 496500 3686.5302 6059.4004 5150.6505 1206.5140 -47.8255 -1923.2231 0.0000 11356.8011 7128.8422 32617.6898 296.4301 25488.8476 32676.1823 294.7577 PRESSURE: 496600 0 0 0 0 0 0 0 0 0 GPRESSURE: 496600 0 0 0 0 0 0 0 0 0 PRESSAVG: 496600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496600 0 0 0 0 0 0 0 0 0 ENERGY: 496600 3643.0438 6016.5753 5162.3183 1250.8213 -48.1705 -1840.8627 0.0000 11352.1540 7123.8684 32659.7479 296.2232 25535.8795 32723.2443 297.4175 PRESSURE: 496700 0 0 0 0 0 0 0 0 0 GPRESSURE: 496700 0 0 0 0 0 0 0 0 0 PRESSAVG: 496700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496700 0 0 0 0 0 0 0 0 0 ENERGY: 496700 3660.7038 6001.3799 5124.0666 1294.0102 -47.0536 -1796.4333 0.0000 11357.8160 7084.4503 32678.9400 294.5842 25594.4896 32743.0170 296.2368 PRESSURE: 496800 0 0 0 0 0 0 0 0 0 GPRESSURE: 496800 0 0 0 0 0 0 0 0 0 PRESSAVG: 496800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496800 0 0 0 0 0 0 0 0 0 ENERGY: 496800 3708.8218 6148.2412 5120.1132 1214.4327 -48.1104 -1867.3102 0.0000 11357.1938 7069.5921 32702.9743 293.9663 25633.3822 32764.6054 296.6138 PRESSURE: 496900 0 0 0 0 0 0 0 0 0 GPRESSURE: 496900 0 0 0 0 0 0 0 0 0 PRESSAVG: 496900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496900 0 0 0 0 0 0 0 0 0 ENERGY: 496900 3639.8784 6075.0943 5159.5729 1212.2895 -48.5038 -1865.4080 0.0000 11357.9999 7191.7735 32722.6967 299.0469 25530.9232 32783.2746 297.5052 PRESSURE: 497000 0 0 0 0 0 0 0 0 0 GPRESSURE: 497000 0 0 0 0 0 0 0 0 0 PRESSAVG: 497000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497000 0 0 0 0 0 0 0 0 0 TIMING: 497000 CPU: 9511.56, 0.0192523/step Wall: 9555.54, 0.0193574/step, 0.0268852 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 497000 3694.5053 6091.2327 5084.4033 1217.6634 -48.8202 -1792.4551 0.0000 11368.5510 7154.1410 32769.2215 297.4820 25615.0805 32826.9268 297.3108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 497000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 497000 WRITING COORDINATES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 497100 0 0 0 0 0 0 0 0 0 GPRESSURE: 497100 0 0 0 0 0 0 0 0 0 PRESSAVG: 497100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497100 0 0 0 0 0 0 0 0 0 ENERGY: 497100 3779.6614 5943.8248 5158.9731 1227.9334 -49.1551 -1830.0417 0.0000 11362.9616 7168.0513 32762.2088 298.0604 25594.1575 32824.4993 298.3050 PRESSURE: 497200 0 0 0 0 0 0 0 0 0 GPRESSURE: 497200 0 0 0 0 0 0 0 0 0 PRESSAVG: 497200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497200 0 0 0 0 0 0 0 0 0 ENERGY: 497200 3697.5886 6097.1505 5145.2495 1213.9518 -49.3538 -1810.1523 0.0000 11359.9997 7084.2065 32738.6405 294.5740 25654.4341 32797.1731 296.3530 PRESSURE: 497300 0 0 0 0 0 0 0 0 0 GPRESSURE: 497300 0 0 0 0 0 0 0 0 0 PRESSAVG: 497300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497300 0 0 0 0 0 0 0 0 0 ENERGY: 497300 3671.7165 6081.2822 5173.8102 1206.7222 -46.7390 -1859.5974 0.0000 11364.6107 7178.5547 32770.3602 298.4972 25591.8055 32833.5771 296.7697 PRESSURE: 497400 0 0 0 0 0 0 0 0 0 GPRESSURE: 497400 0 0 0 0 0 0 0 0 0 PRESSAVG: 497400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497400 0 0 0 0 0 0 0 0 0 ENERGY: 497400 3681.1173 6043.8471 5104.7222 1233.6147 -48.2900 -1866.6346 0.0000 11368.0906 7201.2684 32717.7357 299.4417 25516.4673 32788.3100 297.5582 PRESSURE: 497500 0 0 0 0 0 0 0 0 0 GPRESSURE: 497500 0 0 0 0 0 0 0 0 0 PRESSAVG: 497500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497500 0 0 0 0 0 0 0 0 0 ENERGY: 497500 3727.0178 6079.1645 5118.3421 1238.9501 -48.9451 -1798.7937 0.0000 11358.9066 7115.6791 32790.3213 295.8827 25674.6422 32847.5662 297.5755 PRESSURE: 497600 0 0 0 0 0 0 0 0 0 GPRESSURE: 497600 0 0 0 0 0 0 0 0 0 PRESSAVG: 497600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497600 0 0 0 0 0 0 0 0 0 ENERGY: 497600 3675.8210 5962.8125 5138.2832 1238.7993 -46.9366 -1779.9384 0.0000 11354.3851 7190.3420 32733.5680 298.9873 25543.2260 32787.7652 297.5338 PRESSURE: 497700 0 0 0 0 0 0 0 0 0 GPRESSURE: 497700 0 0 0 0 0 0 0 0 0 PRESSAVG: 497700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497700 0 0 0 0 0 0 0 0 0 ENERGY: 497700 3661.2393 6035.7757 5118.5058 1271.2522 -44.5937 -1809.8546 0.0000 11360.0551 7146.6202 32739.0001 297.1693 25592.3798 32802.9350 297.8888 PRESSURE: 497800 0 0 0 0 0 0 0 0 0 GPRESSURE: 497800 0 0 0 0 0 0 0 0 0 PRESSAVG: 497800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497800 0 0 0 0 0 0 0 0 0 ENERGY: 497800 3711.4071 6098.1738 5080.1062 1225.6994 -45.7044 -1854.4858 0.0000 11354.3721 7266.3527 32835.9211 302.1480 25569.5684 32898.5281 298.4385 PRESSURE: 497900 0 0 0 0 0 0 0 0 0 GPRESSURE: 497900 0 0 0 0 0 0 0 0 0 PRESSAVG: 497900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497900 0 0 0 0 0 0 0 0 0 ENERGY: 497900 3725.2598 6140.6482 5124.3128 1237.1008 -48.4913 -1749.7327 0.0000 11353.4546 7038.1858 32820.7380 292.6604 25782.5522 32879.0381 299.5479 PRESSURE: 498000 0 0 0 0 0 0 0 0 0 GPRESSURE: 498000 0 0 0 0 0 0 0 0 0 PRESSAVG: 498000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498000 0 0 0 0 0 0 0 0 0 TIMING: 498000 CPU: 9530.79, 0.0192243/step Wall: 9574.82, 0.0192845/step, 0.0214273 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 498000 3732.7279 6033.3562 5164.9738 1215.6680 -48.2946 -1777.6819 0.0000 11352.1346 7204.5873 32877.4713 299.5797 25672.8840 32939.4546 299.6291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 498000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 498000 WRITING COORDINATES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 498100 0 0 0 0 0 0 0 0 0 GPRESSURE: 498100 0 0 0 0 0 0 0 0 0 PRESSAVG: 498100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498100 0 0 0 0 0 0 0 0 0 ENERGY: 498100 3659.7922 6175.5440 5120.1689 1210.4722 -49.5312 -1761.1966 0.0000 11353.0694 7244.2972 32952.6159 301.2309 25708.3187 33020.9846 301.1521 PRESSURE: 498200 0 0 0 0 0 0 0 0 0 GPRESSURE: 498200 0 0 0 0 0 0 0 0 0 PRESSAVG: 498200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498200 0 0 0 0 0 0 0 0 0 ENERGY: 498200 3717.0911 6146.0452 5110.8035 1200.4409 -50.2765 -1879.4924 0.0000 11363.5107 7289.1869 32897.3093 303.0975 25608.1224 32964.1760 300.9620 PRESSURE: 498300 0 0 0 0 0 0 0 0 0 GPRESSURE: 498300 0 0 0 0 0 0 0 0 0 PRESSAVG: 498300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498300 0 0 0 0 0 0 0 0 0 ENERGY: 498300 3688.2272 6094.2958 5166.2911 1222.2467 -50.4592 -1876.2422 0.0000 11367.6122 7194.2081 32806.1798 299.1481 25611.9717 32872.1641 300.1220 PRESSURE: 498400 0 0 0 0 0 0 0 0 0 GPRESSURE: 498400 0 0 0 0 0 0 0 0 0 PRESSAVG: 498400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498400 0 0 0 0 0 0 0 0 0 ENERGY: 498400 3702.1215 6061.6237 5127.3977 1161.7412 -50.1898 -1835.2716 0.0000 11369.1923 7166.4583 32703.0733 297.9942 25536.6150 32767.8520 298.1065 PRESSURE: 498500 0 0 0 0 0 0 0 0 0 GPRESSURE: 498500 0 0 0 0 0 0 0 0 0 PRESSAVG: 498500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498500 0 0 0 0 0 0 0 0 0 ENERGY: 498500 3689.3449 6042.5072 5096.2391 1276.3152 -46.5616 -1798.8140 0.0000 11374.6659 7042.4667 32676.1634 292.8384 25633.6967 32729.2284 296.9042 PRESSURE: 498600 0 0 0 0 0 0 0 0 0 GPRESSURE: 498600 0 0 0 0 0 0 0 0 0 PRESSAVG: 498600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498600 0 0 0 0 0 0 0 0 0 ENERGY: 498600 3633.0217 6064.4856 5134.6691 1269.4154 -48.6363 -1802.8376 0.0000 11373.6240 7088.5032 32712.2452 294.7527 25623.7419 32778.8237 295.8202 PRESSURE: 498700 0 0 0 0 0 0 0 0 0 GPRESSURE: 498700 0 0 0 0 0 0 0 0 0 PRESSAVG: 498700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498700 0 0 0 0 0 0 0 0 0 ENERGY: 498700 3716.0051 5966.0212 5121.6065 1231.6548 -48.2594 -1839.2923 0.0000 11379.4407 7225.2064 32752.3831 300.4371 25527.1767 32817.9709 297.6178 PRESSURE: 498800 0 0 0 0 0 0 0 0 0 GPRESSURE: 498800 0 0 0 0 0 0 0 0 0 PRESSAVG: 498800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498800 0 0 0 0 0 0 0 0 0 ENERGY: 498800 3665.3030 6063.7500 5121.9165 1237.8541 -47.7401 -1849.5239 0.0000 11364.9265 7146.5011 32702.9873 297.1643 25556.4862 32766.2719 296.9287 PRESSURE: 498900 0 0 0 0 0 0 0 0 0 GPRESSURE: 498900 0 0 0 0 0 0 0 0 0 PRESSAVG: 498900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498900 0 0 0 0 0 0 0 0 0 ENERGY: 498900 3758.9341 6061.9888 5163.6597 1230.4416 -48.0836 -1838.8725 0.0000 11358.3710 7068.6211 32755.0603 293.9260 25686.4392 32821.5622 296.4092 PRESSURE: 499000 0 0 0 0 0 0 0 0 0 GPRESSURE: 499000 0 0 0 0 0 0 0 0 0 PRESSAVG: 499000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499000 0 0 0 0 0 0 0 0 0 TIMING: 499000 CPU: 9550, 0.0192147/step Wall: 9594.1, 0.0192819/step, 0.0160683 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 499000 3708.9045 6114.5106 5099.2126 1201.2158 -46.0098 -1787.0887 0.0000 11365.7568 7174.5242 32831.0259 298.3296 25656.5017 32895.0397 297.8811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 499000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 499000 WRITING COORDINATES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 499100 0 0 0 0 0 0 0 0 0 GPRESSURE: 499100 0 0 0 0 0 0 0 0 0 PRESSAVG: 499100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499100 0 0 0 0 0 0 0 0 0 ENERGY: 499100 3758.6447 6077.7929 5105.1388 1189.0798 -44.7331 -1862.7143 0.0000 11363.9793 7206.9478 32794.1360 299.6778 25587.1882 32857.8102 298.7734 PRESSURE: 499200 0 0 0 0 0 0 0 0 0 GPRESSURE: 499200 0 0 0 0 0 0 0 0 0 PRESSAVG: 499200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499200 0 0 0 0 0 0 0 0 0 ENERGY: 499200 3767.5594 6062.5885 5129.8274 1255.4912 -45.3259 -1796.4364 0.0000 11365.5140 7050.9584 32790.1766 293.1915 25739.2182 32850.9550 297.1254 PRESSURE: 499300 0 0 0 0 0 0 0 0 0 GPRESSURE: 499300 0 0 0 0 0 0 0 0 0 PRESSAVG: 499300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499300 0 0 0 0 0 0 0 0 0 ENERGY: 499300 3785.5943 6015.6242 5117.9854 1242.6159 -45.6110 -1833.6789 0.0000 11366.2621 7186.7881 32835.5801 298.8396 25648.7919 32896.2970 298.4032 PRESSURE: 499400 0 0 0 0 0 0 0 0 0 GPRESSURE: 499400 0 0 0 0 0 0 0 0 0 PRESSAVG: 499400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499400 0 0 0 0 0 0 0 0 0 ENERGY: 499400 3754.9155 6036.2755 5118.3851 1253.9745 -45.6706 -1767.3706 0.0000 11360.8717 7053.9835 32765.3647 293.3173 25711.3811 32826.7005 298.0172 PRESSURE: 499500 0 0 0 0 0 0 0 0 0 GPRESSURE: 499500 0 0 0 0 0 0 0 0 0 PRESSAVG: 499500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499500 0 0 0 0 0 0 0 0 0 ENERGY: 499500 3704.9467 6031.1397 5131.4750 1227.9684 -46.8296 -1753.0552 0.0000 11367.9319 7106.5128 32770.0898 295.5016 25663.5770 32832.3801 296.5688 PRESSURE: 499600 0 0 0 0 0 0 0 0 0 GPRESSURE: 499600 0 0 0 0 0 0 0 0 0 PRESSAVG: 499600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499600 0 0 0 0 0 0 0 0 0 ENERGY: 499600 3738.6975 6080.2515 5150.8834 1222.6616 -46.5490 -1868.6143 0.0000 11375.9850 7139.0447 32792.3605 296.8543 25653.3158 32852.1145 297.4419 PRESSURE: 499700 0 0 0 0 0 0 0 0 0 GPRESSURE: 499700 0 0 0 0 0 0 0 0 0 PRESSAVG: 499700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499700 0 0 0 0 0 0 0 0 0 ENERGY: 499700 3678.6944 6033.4305 5142.8471 1251.7520 -45.7981 -1827.5362 0.0000 11368.9310 7076.4838 32678.8046 294.2529 25602.3208 32739.2167 296.0793 PRESSURE: 499800 0 0 0 0 0 0 0 0 0 GPRESSURE: 499800 0 0 0 0 0 0 0 0 0 PRESSAVG: 499800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499800 0 0 0 0 0 0 0 0 0 ENERGY: 499800 3694.9159 6024.7438 5126.0761 1234.0838 -47.1383 -1795.5783 0.0000 11368.7305 7067.7355 32673.5689 293.8891 25605.8334 32732.9720 296.2238 PRESSURE: 499900 0 0 0 0 0 0 0 0 0 GPRESSURE: 499900 0 0 0 0 0 0 0 0 0 PRESSAVG: 499900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499900 0 0 0 0 0 0 0 0 0 ENERGY: 499900 3680.1445 5997.4072 5122.2116 1227.8949 -47.5706 -1784.2275 0.0000 11370.3596 7137.6115 32703.8313 296.7947 25566.2198 32765.8238 295.8360 PRESSURE: 500000 0 0 0 0 0 0 0 0 0 GPRESSURE: 500000 0 0 0 0 0 0 0 0 0 PRESSAVG: 500000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500000 0 0 0 0 0 0 0 0 0 TIMING: 500000 CPU: 9569.21, 0.0192075/step Wall: 9613.4, 0.0192966/step, 0.0107203 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500000 3759.2183 6028.3374 5095.5975 1243.5133 -46.3094 -1843.9903 0.0000 11373.0472 7113.9284 32723.3425 295.8099 25609.4140 32781.3195 296.0691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 500100 0 0 0 0 0 0 0 0 0 GPRESSURE: 500100 0 0 0 0 0 0 0 0 0 PRESSAVG: 500100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500100 0 0 0 0 0 0 0 0 0 ENERGY: 500100 3709.3791 5971.8735 5160.4810 1229.7694 -46.0118 -1809.5174 0.0000 11373.5292 7108.8167 32698.3196 295.5974 25589.5029 32755.6613 297.0010 PRESSURE: 500200 0 0 0 0 0 0 0 0 0 GPRESSURE: 500200 0 0 0 0 0 0 0 0 0 PRESSAVG: 500200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500200 0 0 0 0 0 0 0 0 0 ENERGY: 500200 3702.7085 6008.9489 5132.7399 1217.4135 -46.1731 -1793.6729 0.0000 11369.9355 7128.1813 32720.0816 296.4026 25591.9003 32780.0142 296.1112 LDB: ============= START OF LOAD BALANCING ============== 9619.34 LDB: ============== END OF LOAD BALANCING =============== 9619.35 LDB: =============== DONE WITH MIGRATION ================ 9619.35 PRESSURE: 500300 0 0 0 0 0 0 0 0 0 GPRESSURE: 500300 0 0 0 0 0 0 0 0 0 PRESSAVG: 500300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500300 0 0 0 0 0 0 0 0 0 ENERGY: 500300 3721.7185 5975.9448 5157.0277 1264.2016 -46.5491 -1803.7871 0.0000 11368.2325 7179.1248 32815.9138 298.5209 25636.7890 32873.3815 297.8874 LDB: ============= START OF LOAD BALANCING ============== 9621.32 LDB: ============== END OF LOAD BALANCING =============== 9621.32 LDB: =============== DONE WITH MIGRATION ================ 9621.32 PRESSURE: 500400 0 0 0 0 0 0 0 0 0 GPRESSURE: 500400 0 0 0 0 0 0 0 0 0 PRESSAVG: 500400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500400 0 0 0 0 0 0 0 0 0 ENERGY: 500400 3740.9717 6107.2811 5137.0417 1251.6077 -48.3920 -1821.1033 0.0000 11366.9604 7203.2093 32937.5766 299.5224 25734.3673 32998.3265 299.9407 PRESSURE: 500500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500500 0 0 0 0 0 0 0 0 0 ENERGY: 500500 3719.8207 6164.0756 5127.6918 1244.1547 -47.5853 -1816.7531 0.0000 11370.8523 7164.5392 32926.7959 297.9144 25762.2568 32985.9678 301.3240 PRESSURE: 500600 0 0 0 0 0 0 0 0 0 GPRESSURE: 500600 0 0 0 0 0 0 0 0 0 PRESSAVG: 500600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500600 0 0 0 0 0 0 0 0 0 ENERGY: 500600 3663.8730 6070.3848 5114.3563 1248.6162 -47.9439 -1750.3656 0.0000 11370.1113 7217.5376 32886.5697 300.1182 25669.0321 32949.8144 300.6094 PRESSURE: 500700 0 0 0 0 0 0 0 0 0 GPRESSURE: 500700 0 0 0 0 0 0 0 0 0 PRESSAVG: 500700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500700 0 0 0 0 0 0 0 0 0 ENERGY: 500700 3765.9057 6104.0544 5115.8248 1233.7613 -45.9728 -1824.0968 0.0000 11374.1682 7207.0069 32930.6517 299.6803 25723.6448 32989.6509 300.8393 PRESSURE: 500800 0 0 0 0 0 0 0 0 0 GPRESSURE: 500800 0 0 0 0 0 0 0 0 0 PRESSAVG: 500800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500800 0 0 0 0 0 0 0 0 0 ENERGY: 500800 3764.1578 6055.7344 5105.2499 1236.6953 -45.9013 -1734.3570 0.0000 11372.0143 7140.1301 32893.7235 296.8994 25753.5934 32950.4660 301.2721 PRESSURE: 500900 0 0 0 0 0 0 0 0 0 GPRESSURE: 500900 0 0 0 0 0 0 0 0 0 PRESSAVG: 500900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500900 0 0 0 0 0 0 0 0 0 ENERGY: 500900 3620.9475 6099.6187 5162.0028 1207.1999 -45.7194 -1794.4648 0.0000 11370.4080 7275.8495 32895.8422 302.5429 25619.9927 32963.7907 299.2420 PRESSURE: 501000 0 0 0 0 0 0 0 0 0 GPRESSURE: 501000 0 0 0 0 0 0 0 0 0 PRESSAVG: 501000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501000 0 0 0 0 0 0 0 0 0 TIMING: 501000 CPU: 9588.51, 0.0192993/step Wall: 9632.79, 0.0193903/step, 0.0053862 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 501000 3769.3815 6057.3401 5135.6862 1222.7835 -45.4368 -1824.2934 0.0000 11373.3396 7185.9738 32874.7745 298.8057 25688.8007 32937.2358 300.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 501000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 501000 WRITING COORDINATES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 501100 0 0 0 0 0 0 0 0 0 GPRESSURE: 501100 0 0 0 0 0 0 0 0 0 PRESSAVG: 501100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501100 0 0 0 0 0 0 0 0 0 ENERGY: 501100 3695.4240 6067.8757 5162.3742 1220.7618 -45.3784 -1865.3209 0.0000 11375.8636 7228.3805 32839.9804 300.5690 25611.5999 32904.8175 299.4766 PRESSURE: 501200 0 0 0 0 0 0 0 0 0 GPRESSURE: 501200 0 0 0 0 0 0 0 0 0 PRESSAVG: 501200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501200 0 0 0 0 0 0 0 0 0 ENERGY: 501200 3791.2073 6013.8588 5151.5492 1195.7911 -45.5160 -1771.0304 0.0000 11365.2230 7187.7342 32888.8173 298.8789 25701.0831 32949.1229 299.6846 PRESSURE: 501300 0 0 0 0 0 0 0 0 0 GPRESSURE: 501300 0 0 0 0 0 0 0 0 0 PRESSAVG: 501300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501300 0 0 0 0 0 0 0 0 0 ENERGY: 501300 3742.3254 6062.6029 5100.0572 1227.6513 -45.2350 -1861.9864 0.0000 11367.7140 7267.0786 32860.2079 302.1782 25593.1293 32922.6330 300.3327 PRESSURE: 501400 0 0 0 0 0 0 0 0 0 GPRESSURE: 501400 0 0 0 0 0 0 0 0 0 PRESSAVG: 501400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501400 0 0 0 0 0 0 0 0 0 ENERGY: 501400 3709.5281 6014.1728 5155.4934 1271.4486 -44.2299 -1801.9300 0.0000 11369.7230 7284.5567 32958.7627 302.9049 25674.2060 33026.0888 300.8463 PRESSURE: 501500 0 0 0 0 0 0 0 0 0 GPRESSURE: 501500 0 0 0 0 0 0 0 0 0 PRESSAVG: 501500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501500 0 0 0 0 0 0 0 0 0 ENERGY: 501500 3833.4670 6033.1095 5161.2544 1222.2295 -45.3026 -1756.7822 0.0000 11368.1358 7181.3171 32997.4285 298.6121 25816.1115 33056.1288 301.4910 PRESSURE: 501600 0 0 0 0 0 0 0 0 0 GPRESSURE: 501600 0 0 0 0 0 0 0 0 0 PRESSAVG: 501600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501600 0 0 0 0 0 0 0 0 0 ENERGY: 501600 3756.2397 6146.2978 5123.5229 1192.6171 -44.5991 -1813.0461 0.0000 11364.5199 7235.5852 32961.1374 300.8686 25725.5522 33024.0923 301.5915 PRESSURE: 501700 0 0 0 0 0 0 0 0 0 GPRESSURE: 501700 0 0 0 0 0 0 0 0 0 PRESSAVG: 501700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501700 0 0 0 0 0 0 0 0 0 ENERGY: 501700 3736.0725 6130.1631 5145.7982 1173.3776 -47.9207 -1868.3621 0.0000 11363.2389 7232.7361 32865.1037 300.7502 25632.3676 32931.0226 300.2387 PRESSURE: 501800 0 0 0 0 0 0 0 0 0 GPRESSURE: 501800 0 0 0 0 0 0 0 0 0 PRESSAVG: 501800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501800 0 0 0 0 0 0 0 0 0 ENERGY: 501800 3811.6786 6066.7596 5119.5337 1265.8527 -47.1874 -1837.0418 0.0000 11358.8995 7126.2029 32864.6978 296.3203 25738.4949 32921.5324 300.7148 PRESSURE: 501900 0 0 0 0 0 0 0 0 0 GPRESSURE: 501900 0 0 0 0 0 0 0 0 0 PRESSAVG: 501900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501900 0 0 0 0 0 0 0 0 0 ENERGY: 501900 3735.1591 6045.7613 5133.8541 1214.2283 -47.5179 -1847.9153 0.0000 11356.6627 7338.2826 32928.5150 305.1390 25590.2323 32997.6422 300.4574 PRESSURE: 502000 0 0 0 0 0 0 0 0 0 GPRESSURE: 502000 0 0 0 0 0 0 0 0 0 PRESSAVG: 502000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 502000 0 0 0 0 0 0 0 0 0 TIMING: 502000 CPU: 9607.76, 0.0192547/step Wall: 9652.11, 0.0193197/step, 0 hours remaining, 98.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 502000 3857.3451 6060.7444 5161.3690 1254.7375 -48.5782 -1839.9650 0.0000 11347.7270 7171.0726 32964.4525 298.1861 25793.3799 33025.2924 300.9351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 502000 WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 502000 WRITING COORDINATES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 502000 WRITING COORDINATES TO OUTPUT FILE AT STEP 502000 CLOSING COORDINATE DCD FILE adk-step2.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 502000 ==================================================== WallClock: 9652.313477 CPUTime: 9607.934570 Memory: 98.515625 MB [Partition 0][Node 0] End of program