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-1-55 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00314638 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_7094303/adk-step2.namd Info: Changed directory to /scratch/xiaogenz/job_7094303 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_7094303/initial_model_MD_rig-grid.dx Info: Scale 0.3 0.3 0.3 Info: File /scratch/xiaogenz/job_7094303/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 1637039347 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_7094303/initial_model_MD_rig_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_7094303/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: 0.0739799 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/initial_model_MD_rig-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/initial_model_MD_rig-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/initial_model_MD_rig-extrabonds-chaira.txt Info: READ 114 EXTRA BONDS Info: READ 114 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 806 EXTRA DIHEDRALS Info: READ 700 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_7094303/initial_model_MD_rig_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00587474 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 5492 ATOMS Info: 5655 BONDS Info: 10143 ANGLES Info: 15428 DIHEDRALS Info: 1722 IMPROPERS Info: 345 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 16476 DEGREES OF FREEDOM Info: 2731 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2731 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 38765.7 amu Info: TOTAL CHARGE = -0.999996 e Info: ***************************** Info: Reading from binary file adk-step1.restart.coor Info: Info: Entering startup at 0.107784 s, 64.4141 MB of memory in use Info: Startup phase 0 took 5.0485e-05 s, 64.4141 MB of memory in use Info: ADDED 29994 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00361808 s, 66.1328 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 0.000298892 s, 66.4609 MB of memory in use Info: Startup phase 3 took 1.5279e-05 s, 66.4609 MB of memory in use Info: Startup phase 4 took 1.3245e-05 s, 66.4609 MB of memory in use Info: Startup phase 5 took 1.1051e-05 s, 66.4609 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS 441.488 394.036 259.958 526.403 450.787 319.646 Info: ADJUSTED ATOMS MINMAX IS 456.552 404.949 266.585 520.309 446.394 309.049 Info: PATCH GRID IS 5 BY 4 BY 4 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 -0.0234333 -0.120516 0.017247 Info: LARGEST PATCH (33) HAS 252 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 0.00251435 s, 67.7266 MB of memory in use Info: Startup phase 7 took 2.0699e-05 s, 67.7266 MB of memory in use Info: Startup phase 8 took 1.1181e-05 s, 67.7266 MB of memory in use Info: Startup phase 9 took 1.1362e-05 s, 67.7266 MB of memory in use Info: Startup phase 10 took 1.077e-05 s, 67.7266 MB of memory in use Info: Startup phase 11 took 1.1551e-05 s, 67.7266 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 4.0176e-05 s, 67.7266 MB of memory in use Info: CREATING 1175 COMPUTE OBJECTS Info: Startup phase 13 took 0.00204096 s, 70.8789 MB of memory in use Info: Startup phase 14 took 3.0687e-05 s, 70.8789 MB of memory in use Info: Startup phase 15 took 0.000131097 s, 81.0312 MB of memory in use Info: Finished startup at 0.116614 s, 81.0312 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 1742.1287 3337.2939 3508.9006 712.9964 -36.2682 -1067.9525 0.0000 7561.4963 0.0000 15758.5953 0.0000 15758.5953 15758.5953 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8.48766e+06 TO 8487.66 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 602.4474 2736.8522 4116.6860 744.6752 -36.2240 -1120.3786 0.0000 7562.9052 0.0000 14606.9634 0.0000 14606.9634 14606.9634 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 2748.5515 3063.5660 7530.1809 1063.2198 -36.1948 -1127.9998 0.0000 7564.6723 0.0000 20805.9960 0.0000 20805.9960 20805.9960 0.0000 LINE MINIMIZER BRACKET: DX 0.000579548 0.000579548 DU -1151.63 6199.03 DUDX -8.48766e+06 4.44449e+06 1.68577e+07 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 624.5200 2839.8074 3574.5876 700.5245 -36.2375 -1107.3607 0.0000 7562.3780 0.0000 14158.2191 0.0000 14158.2191 14158.2191 0.0000 LINE MINIMIZER BRACKET: DX 0.000379303 0.000200245 DU -1600.38 448.744 DUDX -8.48766e+06 26458.7 4.44449e+06 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 672.9050 2871.7527 3510.7329 696.0754 -36.2403 -1104.2921 0.0000 7562.2829 0.0000 14173.2166 0.0000 14173.2166 14173.2166 0.0000 LINE MINIMIZER BRACKET: DX 3.79303e-05 0.000200245 DU -14.9975 448.744 DUDX -817609 26458.7 4.44449e+06 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 628.7248 2842.8237 3567.6389 700.0232 -36.2378 -1107.0625 0.0000 7562.3684 0.0000 14158.2787 0.0000 14158.2787 14158.2787 0.0000 LINE MINIMIZER BRACKET: DX 3.79303e-06 0.000200245 DU -0.0595364 448.744 DUDX -57850.1 26458.7 4.44449e+06 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 625.8244 2840.7497 3572.3934 700.3658 -36.2376 -1107.2674 0.0000 7562.3750 0.0000 14158.2034 0.0000 14158.2034 14158.2034 0.0000 LINE MINIMIZER BRACKET: DX 2.60268e-06 1.19036e-06 DU -0.0752849 0.0157485 DUDX -57850.1 2.7295 26458.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.66027e+06 TO 5660.27 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 468.0485 2654.3916 4093.1504 705.4633 -36.2163 -1128.1053 0.0000 7563.0153 0.0000 14319.7475 0.0000 14319.7475 14319.7475 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000363933 DU 0 161.544 DUDX -5.66027e+06 -5.66027e+06 6.46525e+06 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 523.2367 2733.3639 3349.9879 668.0275 -36.2266 -1119.5660 0.0000 7562.6492 0.0000 13681.4726 0.0000 13681.4726 13681.4726 0.0000 LINE MINIMIZER BRACKET: DX 0.000168734 0.000195199 DU -476.731 638.275 DUDX -5.66027e+06 21212.6 6.46525e+06 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 531.2094 2742.4726 3335.8328 668.5515 -36.2276 -1118.5418 0.0000 7562.6200 0.0000 13685.9169 0.0000 13685.9169 13685.9169 0.0000 LINE MINIMIZER BRACKET: DX 1.68734e-05 0.000195199 DU -4.44422 638.275 DUDX -548141 21212.6 6.46525e+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: 10 524.0111 2734.2585 3348.2084 668.0528 -36.2267 -1119.4656 0.0000 7562.6463 0.0000 13681.4849 0.0000 13681.4849 13681.4849 0.0000 LINE MINIMIZER BRACKET: DX 1.68734e-06 0.000195199 DU -0.0122116 638.275 DUDX -35678.8 21212.6 6.46525e+06 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 523.5248 2733.6970 3349.3150 668.0362 -36.2266 -1119.5286 0.0000 7562.6481 0.0000 13681.4660 0.0000 13681.4660 13681.4660 0.0000 LINE MINIMIZER BRACKET: DX 1.05829e-06 6.29054e-07 DU -0.0188859 0.00667438 DUDX -35678.8 4.27718 21212.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.71926e+06 TO 1719.26 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 378.0396 2356.4021 4501.6376 743.5575 -36.2778 -1165.0848 0.0000 7564.3584 0.0000 14342.6327 0.0000 14342.6327 14342.6327 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000890611 DU 0 661.167 DUDX -1.71926e+06 -1.71926e+06 3.11682e+06 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 420.5106 2567.1560 3376.5370 665.8230 -36.2446 -1138.4482 0.0000 7563.2225 0.0000 13418.5562 0.0000 13418.5562 13418.5562 0.0000 LINE MINIMIZER BRACKET: DX 0.000311012 0.0005796 DU -262.91 924.076 DUDX -1.71926e+06 25683 3.11682e+06 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 428.3025 2582.1420 3355.1277 664.6584 -36.2428 -1136.7030 0.0000 7563.1640 0.0000 13420.4487 0.0000 13420.4487 13420.4487 0.0000 LINE MINIMIZER BRACKET: DX 3.11012e-05 0.0005796 DU -1.89254 924.076 DUDX -147476 25683 3.11682e+06 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 421.6316 2569.3564 3373.1000 665.6307 -36.2444 -1138.1913 0.0000 7563.2138 0.0000 13418.4969 0.0000 13418.4969 13418.4969 0.0000 LINE MINIMIZER BRACKET: DX 2.64858e-05 4.61535e-06 DU -1.95189 0.0593501 DUDX -147476 21.3871 25683 LINE MINIMIZER REDUCING GRADIENT FROM 2.28467e+06 TO 2284.67 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 909.0847 2047.8742 3394.9157 629.7854 -36.2742 -1250.9532 0.0000 7568.3600 0.0000 13262.7925 0.0000 13262.7925 13262.7925 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 3770.7827 3100.6702 4426.0340 773.2077 -36.3142 -1269.7740 0.0000 7573.9908 0.0000 18338.5972 0.0000 18338.5972 18338.5972 0.0000 LINE MINIMIZER BRACKET: DX 0.00121913 0.00121913 DU -155.704 5075.8 DUDX -2.28467e+06 2.02496e+06 6.2955e+06 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 386.0071 2097.0581 3254.4612 624.3834 -36.2588 -1210.1708 0.0000 7565.8791 0.0000 12681.3591 0.0000 12681.3591 12681.3591 0.0000 LINE MINIMIZER BRACKET: DX 0.00064573 0.000573399 DU -737.138 581.433 DUDX -2.28467e+06 1403.39 2.02496e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.29555e+06 TO 1295.55 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 414.6675 1822.3685 4251.6387 718.5630 -36.2495 -1284.7901 0.0000 7570.0077 0.0000 13456.2058 0.0000 13456.2058 13456.2058 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.522095 LDB: ============== END OF LOAD BALANCING =============== 0.522136 LDB: =============== DONE WITH MIGRATION ================ 0.522192 LINE MINIMIZER BRACKET: DX 0 0.00111883 DU 0 774.847 DUDX -1.29555e+06 -1.29555e+06 2.61173e+06 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: 20 337.7546 1941.6577 3255.6199 624.6865 -36.2540 -1240.5560 0.0000 7567.1897 0.0000 12450.0983 0.0000 12450.0983 12450.0983 0.0000 LINE MINIMIZER BRACKET: DX 0.000364545 0.000754287 DU -231.261 1006.11 DUDX -1.29555e+06 22237 2.61173e+06 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 340.0839 1954.3397 3240.9094 623.3126 -36.2544 -1237.7870 0.0000 7567.0571 0.0000 12451.6613 0.0000 12451.6613 12451.6613 0.0000 LINE MINIMIZER BRACKET: DX 3.64545e-05 0.000754287 DU -1.56298 1006.11 DUDX -108059 22237 2.61173e+06 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 338.1130 1943.7782 3252.8813 624.4309 -36.2541 -1240.0874 0.0000 7567.1670 0.0000 12450.0290 0.0000 12450.0290 12450.0290 0.0000 LINE MINIMIZER BRACKET: DX 3.02295e-05 6.22498e-06 DU -1.63227 0.0692896 DUDX -108059 18.3878 22237 LINE MINIMIZER REDUCING GRADIENT FROM 1.61662e+06 TO 1616.62 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 597.0403 1769.4746 3533.4972 653.4963 -36.2225 -1322.8489 0.0000 7573.0597 0.0000 12767.4968 0.0000 12767.4968 12767.4968 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102511 DU 0 317.468 DUDX -1.61662e+06 -1.61662e+06 2.21855e+06 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 280.8010 1748.0233 3208.7334 617.0385 -36.2409 -1284.2184 0.0000 7569.5919 0.0000 12103.7289 0.0000 12103.7289 12103.7289 0.0000 LINE MINIMIZER BRACKET: DX 0.00043015 0.000594956 DU -346.3 663.768 DUDX -1.61662e+06 5185.32 2.21855e+06 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 275.7503 1759.6157 3202.4491 616.4916 -36.2422 -1280.4285 0.0000 7569.3463 0.0000 12106.9825 0.0000 12106.9825 12106.9825 0.0000 LINE MINIMIZER BRACKET: DX 4.3015e-05 0.000594956 DU -3.25356 663.768 DUDX -156491 5185.32 2.21855e+06 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 280.1880 1749.1027 3207.9988 616.9710 -36.2410 -1283.8455 0.0000 7569.5673 0.0000 12103.7413 0.0000 12103.7413 12103.7413 0.0000 LINE MINIMIZER BRACKET: DX 4.3015e-06 0.000594956 DU -0.0124336 663.768 DUDX -10974 5185.32 2.21855e+06 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 280.6016 1748.3679 3208.4950 617.0165 -36.2409 -1284.0988 0.0000 7569.5840 0.0000 12103.7253 0.0000 12103.7253 12103.7253 0.0000 LINE MINIMIZER BRACKET: DX 2.92055e-06 1.38095e-06 DU -0.016011 0.0035774 DUDX -10974 -2.2527 5185.32 LINE MINIMIZER REDUCING GRADIENT FROM 929687 TO 929.687 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 431.6086 1658.2948 3757.4167 668.5609 -36.1795 -1337.4289 0.0000 7573.9401 0.0000 12716.2126 0.0000 12716.2126 12716.2126 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108556 DU 0 612.487 DUDX -929687 -929687 2.03857e+06 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 259.0794 1665.5980 3181.3319 612.1246 -36.2217 -1305.1327 0.0000 7570.9112 0.0000 11947.6909 0.0000 11947.6909 11947.6909 0.0000 LINE MINIMIZER BRACKET: DX 0.000337784 0.000747777 DU -156.034 768.522 DUDX -929687 5487.79 2.03857e+06 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: 30 258.4561 1671.6516 3175.8669 611.7649 -36.2236 -1303.2121 0.0000 7570.7773 0.0000 11949.0811 0.0000 11949.0811 11949.0811 0.0000 LINE MINIMIZER BRACKET: DX 3.37784e-05 0.000747777 DU -1.39022 768.522 DUDX -87819.2 5487.79 2.03857e+06 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 258.9893 1666.1812 3180.7040 612.0801 -36.2218 -1304.9425 0.0000 7570.8978 0.0000 11947.6881 0.0000 11947.6881 11947.6881 0.0000 LINE MINIMIZER BRACKET: DX 3.04006e-05 3.37784e-06 DU -1.39302 0.00279852 DUDX -87819.2 -3838.76 5487.79 LINE MINIMIZER REDUCING GRADIENT FROM 638927 TO 638.927 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 398.5312 1622.7593 3656.3489 632.8681 -36.1782 -1347.2341 0.0000 7574.7975 0.0000 12501.8927 0.0000 12501.8927 12501.8927 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115775 DU 0 554.205 DUDX -638927 -638927 1.58998e+06 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 240.3105 1612.6296 3168.8795 604.5744 -36.2099 -1320.2467 0.0000 7571.9919 0.0000 11841.9293 0.0000 11841.9293 11841.9293 0.0000 LINE MINIMIZER BRACKET: DX 0.000330935 0.000826815 DU -105.759 659.963 DUDX -638927 919.979 1.58998e+06 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 240.0717 1616.5016 3164.7064 604.8438 -36.2111 -1318.8334 0.0000 7571.8818 0.0000 11842.9608 0.0000 11842.9608 11842.9608 0.0000 LINE MINIMIZER BRACKET: DX 3.30935e-05 0.000826815 DU -1.0315 659.963 DUDX -63257.8 919.979 1.58998e+06 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 240.2655 1613.0019 3168.4085 604.5965 -36.2100 -1320.1065 0.0000 7571.9809 0.0000 11841.9369 0.0000 11841.9369 11841.9369 0.0000 LINE MINIMIZER BRACKET: DX 3.30935e-06 0.000826815 DU -0.00760677 659.963 DUDX -5497.49 919.979 1.58998e+06 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 240.3037 1612.6826 3168.8115 604.5775 -36.2099 -1320.2267 0.0000 7571.9904 0.0000 11841.9291 0.0000 11841.9291 11841.9291 0.0000 LINE MINIMIZER BRACKET: DX 2.83638e-06 4.72965e-07 DU -0.00781466 0.00020789 DUDX -5497.49 2.8129 919.979 LINE MINIMIZER REDUCING GRADIENT FROM 530547 TO 530.547 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 482.2218 1629.5905 3565.8942 646.9900 -36.2216 -1378.0343 0.0000 7577.9854 0.0000 12488.4261 0.0000 12488.4261 12488.4261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017208 DU 0 646.497 DUDX -530547 -530547 1.27184e+06 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 224.5663 1544.5467 3146.4245 599.6399 -36.2146 -1343.5721 0.0000 7573.7097 0.0000 11709.1004 0.0000 11709.1004 11709.1004 0.0000 LINE MINIMIZER BRACKET: DX 0.00050371 0.00121709 DU -132.829 779.326 DUDX -530547 2918.44 1.27184e+06 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 222.9315 1548.6390 3143.3972 599.4842 -36.2142 -1341.4802 0.0000 7573.5365 0.0000 11710.2940 0.0000 11710.2940 11710.2940 0.0000 LINE MINIMIZER BRACKET: DX 5.0371e-05 0.00121709 DU -1.19359 779.326 DUDX -50317.8 2918.44 1.27184e+06 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: 40 224.3707 1544.9287 3146.0694 599.6179 -36.2146 -1343.3653 0.0000 7573.6924 0.0000 11709.0991 0.0000 11709.0991 11709.0991 0.0000 LINE MINIMIZER BRACKET: DX 4.53339e-05 5.0371e-06 DU -1.19488 0.00129137 DUDX -50317.8 -2403.14 2918.44 LINE MINIMIZER REDUCING GRADIENT FROM 520511 TO 520.511 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 441.9982 1602.4657 3772.2183 649.9346 -36.1938 -1391.4856 0.0000 7579.2241 0.0000 12618.1615 0.0000 12618.1615 12618.1615 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013649 DU 0 909.062 DUDX -520511 -520511 1.82835e+06 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 216.6535 1513.0734 3126.6214 595.2060 -36.2103 -1358.0716 0.0000 7574.8815 0.0000 11632.1538 0.0000 11632.1538 11632.1538 0.0000 LINE MINIMIZER BRACKET: DX 0.000299376 0.00106552 DU -76.9453 986.008 DUDX -520511 6000.54 1.82835e+06 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 216.0286 1515.1336 3124.5016 595.2520 -36.2107 -1356.7074 0.0000 7574.7620 0.0000 11632.7598 0.0000 11632.7598 11632.7598 0.0000 LINE MINIMIZER BRACKET: DX 2.99376e-05 0.00106552 DU -0.605944 986.008 DUDX -46488.8 6000.54 1.82835e+06 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 216.5664 1513.2963 3126.3335 595.2068 -36.2103 -1357.9168 0.0000 7574.8678 0.0000 11632.1436 0.0000 11632.1436 11632.1436 0.0000 LINE MINIMIZER BRACKET: DX 2.65146e-05 3.42295e-06 DU -0.616208 0.0102648 DUDX -46488.8 1.72864 6000.54 LINE MINIMIZER REDUCING GRADIENT FROM 309484 TO 309.484 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 637.9583 1639.0840 3764.6285 636.4676 -36.3059 -1402.6707 0.0000 7581.6316 0.0000 12820.7933 0.0000 12820.7933 12820.7933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00223884 DU 0 1188.65 DUDX -309484 -309484 1.36084e+06 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 211.4307 1485.2497 3114.6107 588.1945 -36.2293 -1370.5041 0.0000 7576.0848 0.0000 11568.8370 0.0000 11568.8370 11568.8370 0.0000 LINE MINIMIZER BRACKET: DX 0.000412231 0.0018266 DU -63.3066 1251.96 DUDX -309484 2195.2 1.36084e+06 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 210.2669 1487.0134 3113.1137 588.5936 -36.2274 -1369.3347 0.0000 7575.9625 0.0000 11569.3880 0.0000 11569.3880 11569.3880 0.0000 LINE MINIMIZER BRACKET: DX 4.12231e-05 0.0018266 DU -0.550984 1251.96 DUDX -28928.7 2195.2 1.36084e+06 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 211.2976 1485.4157 3114.4344 588.2314 -36.2291 -1370.3881 0.0000 7576.0726 0.0000 11568.8344 0.0000 11568.8344 11568.8344 0.0000 LINE MINIMIZER BRACKET: DX 3.71008e-05 4.12231e-06 DU -0.553586 0.00260246 DUDX -28928.7 -916.647 2195.2 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 211.3366 1485.3663 3114.4860 588.2204 -36.2292 -1370.4225 0.0000 7576.0762 0.0000 11568.8338 0.0000 11568.8338 11568.8338 0.0000 LINE MINIMIZER BRACKET: DX 1.22054e-06 2.90177e-06 DU -0.000578253 0.00318072 DUDX -916.647 4.72989 2195.2 LINE MINIMIZER REDUCING GRADIENT FROM 256180 TO 256.18 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: 50 483.5799 1584.9559 3774.1180 645.4216 -36.3057 -1413.4508 0.0000 7582.8012 0.0000 12621.1200 0.0000 12621.1200 12621.1200 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022975 DU 0 1052.29 DUDX -256180 -256180 1.1626e+06 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 204.3446 1460.2094 3107.1389 585.8194 -36.2438 -1382.0802 0.0000 7577.2573 0.0000 11516.4456 0.0000 11516.4456 11516.4456 0.0000 LINE MINIMIZER BRACKET: DX 0.000412054 0.00188544 DU -52.3883 1104.67 DUDX -256180 1833.46 1.1626e+06 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 203.9475 1461.8789 3105.3620 585.8091 -36.2424 -1380.9927 0.0000 7577.1387 0.0000 11516.9011 0.0000 11516.9011 11516.9011 0.0000 LINE MINIMIZER BRACKET: DX 4.12054e-05 0.00188544 DU -0.45552 1104.67 DUDX -23945.2 1833.46 1.1626e+06 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 204.2939 1460.3679 3106.9361 585.8159 -36.2437 -1381.9722 0.0000 7577.2454 0.0000 11516.4433 0.0000 11516.4433 11516.4433 0.0000 LINE MINIMIZER BRACKET: DX 3.70848e-05 4.12054e-06 DU -0.457754 0.00223421 DUDX -23945.2 -744.082 1833.46 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 204.3083 1460.3219 3106.9942 585.8168 -36.2437 -1382.0035 0.0000 7577.2489 0.0000 11516.4429 0.0000 11516.4429 11516.4429 0.0000 LINE MINIMIZER BRACKET: DX 1.1918e-06 2.92874e-06 DU -0.000449543 0.00268376 DUDX -744.082 1.43997 1833.46 LINE MINIMIZER REDUCING GRADIENT FROM 251053 TO 251.053 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 481.9631 1608.1282 3540.9245 598.6163 -36.2737 -1414.0876 0.0000 7583.5403 0.0000 12362.8112 0.0000 12362.8112 12362.8112 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019572 DU 0 846.368 DUDX -251053 -251053 1.11127e+06 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 199.2437 1450.2036 3092.8661 578.1103 -36.2510 -1391.0603 0.0000 7578.3836 0.0000 11471.4959 0.0000 11471.4959 11471.4959 0.0000 LINE MINIMIZER BRACKET: DX 0.000359449 0.00159775 DU -44.947 891.315 DUDX -251053 926.853 1.11127e+06 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 198.6175 1450.4612 3092.3588 578.6775 -36.2503 -1390.2192 0.0000 7578.2697 0.0000 11471.9152 0.0000 11471.9152 11471.9152 0.0000 LINE MINIMIZER BRACKET: DX 3.59449e-05 0.00159775 DU -0.41933 891.315 DUDX -24258.4 926.853 1.11127e+06 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 199.1697 1450.2218 3092.7962 578.1649 -36.2510 -1390.9768 0.0000 7578.3722 0.0000 11471.4971 0.0000 11471.4971 11471.4971 0.0000 LINE MINIMIZER BRACKET: DX 3.59449e-06 0.00159775 DU -0.00118936 891.315 DUDX -1591.5 926.853 1.11127e+06 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 199.2162 1450.2101 3092.8398 578.1304 -36.2510 -1391.0295 0.0000 7578.3794 0.0000 11471.4953 0.0000 11471.4953 11471.4953 0.0000 LINE MINIMIZER BRACKET: DX 2.27006e-06 1.32443e-06 DU -0.00181072 0.000621366 DUDX -1591.5 -1.05572 926.853 LINE MINIMIZER REDUCING GRADIENT FROM 164570 TO 164.57 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: 60 368.1378 1527.5531 3520.6727 612.0618 -36.2440 -1430.1513 0.0000 7583.4963 0.0000 12145.5262 0.0000 12145.5262 12145.5262 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023145 DU 0 674.031 DUDX -164570 -164570 744215 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 194.9512 1439.2852 3085.0971 575.3399 -36.2505 -1400.4898 0.0000 7579.2870 0.0000 11437.2200 0.0000 11437.2200 11437.2200 0.0000 LINE MINIMIZER BRACKET: DX 0.000417842 0.00189666 DU -34.2753 708.306 DUDX -164570 503.128 744215 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 194.6889 1439.8840 3084.1746 575.4427 -36.2505 -1399.5918 0.0000 7579.1959 0.0000 11437.5437 0.0000 11437.5437 11437.5437 0.0000 LINE MINIMIZER BRACKET: DX 4.17842e-05 0.00189666 DU -0.323726 708.306 DUDX -15999.4 503.128 744215 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 194.9180 1439.3401 3084.9879 575.3484 -36.2505 -1400.4005 0.0000 7579.2778 0.0000 11437.2213 0.0000 11437.2213 11437.2213 0.0000 LINE MINIMIZER BRACKET: DX 4.17842e-06 0.00189666 DU -0.00132327 708.306 DUDX -1147.02 503.128 744215 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 194.9408 1439.3019 3085.0632 575.3425 -36.2505 -1400.4624 0.0000 7579.2842 0.0000 11437.2197 0.0000 11437.2197 11437.2197 0.0000 LINE MINIMIZER BRACKET: DX 2.89626e-06 1.28216e-06 DU -0.00166741 0.000344143 DUDX -1147.02 -3.223 503.128 LINE MINIMIZER REDUCING GRADIENT FROM 173867 TO 173.867 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 383.2737 1526.2291 3409.9617 575.7343 -36.1764 -1438.9845 0.0000 7584.6198 0.0000 12004.6578 0.0000 12004.6578 12004.6578 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00211087 DU 0 567.438 DUDX -173867 -173867 708422 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 192.8645 1429.8448 3077.5071 567.7847 -36.2374 -1410.7522 0.0000 7580.3136 0.0000 11401.3250 0.0000 11401.3250 11401.3250 0.0000 LINE MINIMIZER BRACKET: DX 0.000414528 0.00169634 DU -35.8947 603.333 DUDX -173867 660.355 708422 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 192.2129 1430.2066 3076.6799 568.3721 -36.2388 -1409.7838 0.0000 7580.2102 0.0000 11401.6591 0.0000 11401.6591 11401.6591 0.0000 LINE MINIMIZER BRACKET: DX 4.14528e-05 0.00169634 DU -0.334138 603.333 DUDX -16782.8 660.355 708422 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 192.7908 1429.8751 3077.4085 567.8417 -36.2376 -1410.6560 0.0000 7580.3032 0.0000 11401.3259 0.0000 11401.3259 11401.3259 0.0000 LINE MINIMIZER BRACKET: DX 4.14528e-06 0.00169634 DU -0.000885947 603.333 DUDX -1083.78 660.355 708422 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 192.8365 1429.8561 3077.4694 567.8062 -36.2375 -1410.7159 0.0000 7580.3096 0.0000 11401.3245 0.0000 11401.3245 11401.3245 0.0000 LINE MINIMIZER BRACKET: DX 2.57943e-06 1.56585e-06 DU -0.00140862 0.000522674 DUDX -1083.78 1.52589 660.355 LINE MINIMIZER REDUCING GRADIENT FROM 164257 TO 164.257 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: 70 369.8354 1500.6693 3440.0665 603.5932 -36.1237 -1454.0582 0.0000 7585.4448 0.0000 12009.4272 0.0000 12009.4272 12009.4272 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002064 DU 0 608.103 DUDX -164257 -164257 747337 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 193.7677 1420.2543 3067.4053 565.7741 -36.2180 -1420.9244 0.0000 7581.2109 0.0000 11371.2699 0.0000 11371.2699 11371.2699 0.0000 LINE MINIMIZER BRACKET: DX 0.000369408 0.0016946 DU -30.0546 638.157 DUDX -164257 1417.08 747337 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 193.0698 1420.7777 3066.9172 565.8099 -36.2199 -1419.9523 0.0000 7581.1204 0.0000 11371.5228 0.0000 11371.5228 11371.5228 0.0000 LINE MINIMIZER BRACKET: DX 3.69408e-05 0.0016946 DU -0.252974 638.157 DUDX -15114.5 1417.08 747337 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 193.6918 1420.3022 3067.3416 565.7760 -36.2182 -1420.8277 0.0000 7581.2018 0.0000 11371.2677 0.0000 11371.2677 11371.2677 0.0000 LINE MINIMIZER BRACKET: DX 3.32467e-05 3.69408e-06 DU -0.255173 0.00219899 DUDX -15114.5 -235.663 1417.08 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 193.7025 1420.2954 3067.3504 565.7757 -36.2181 -1420.8414 0.0000 7581.2031 0.0000 11371.2676 0.0000 11371.2676 11371.2676 0.0000 LINE MINIMIZER BRACKET: DX 5.23839e-07 3.17024e-06 DU -5.50277e-05 0.00225402 DUDX -235.663 -1.2895 1417.08 LINE MINIMIZER REDUCING GRADIENT FROM 133186 TO 133.186 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 305.3341 1476.6543 3322.4695 586.9071 -36.1212 -1464.5003 0.0000 7585.9522 0.0000 11776.6958 0.0000 11776.6958 11776.6958 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216696 DU 0 405.428 DUDX -133186 -133186 506749 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 190.0277 1412.2045 3061.8013 563.4352 -36.1993 -1432.2059 0.0000 7582.1746 0.0000 11341.2381 0.0000 11341.2381 11341.2381 0.0000 LINE MINIMIZER BRACKET: DX 0.000450554 0.00171641 DU -30.0295 435.458 DUDX -133186 -43.4097 506749 LINE MINIMIZER REDUCING GRADIENT FROM 151995 TO 151.995 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 289.6462 1465.4485 3224.0170 580.1802 -36.2208 -1471.4497 0.0000 7586.6970 0.0000 11638.3184 0.0000 11638.3184 11638.3184 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165031 DU 0 297.08 DUDX -151995 -151995 510959 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 187.5367 1407.7749 3051.1678 562.1946 -36.2059 -1443.0957 0.0000 7583.1954 0.0000 11312.5677 0.0000 11312.5677 11312.5677 0.0000 LINE MINIMIZER BRACKET: DX 0.000377757 0.00127255 DU -28.6704 325.751 DUDX -151995 215.772 510959 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 187.1117 1407.7740 3050.9479 562.1840 -36.2053 -1442.0582 0.0000 7583.0929 0.0000 11312.8470 0.0000 11312.8470 11312.8470 0.0000 LINE MINIMIZER BRACKET: DX 3.77757e-05 0.00127255 DU -0.279335 325.751 DUDX -15004.9 215.772 510959 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: 80 187.4874 1407.7703 3051.1330 562.1922 -36.2058 -1442.9925 0.0000 7583.1851 0.0000 11312.5698 0.0000 11312.5698 11312.5698 0.0000 LINE MINIMIZER BRACKET: DX 3.77757e-06 0.00127255 DU -0.00205043 325.751 DUDX -1306.22 215.772 510959 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 187.5296 1407.7742 3051.1627 562.1942 -36.2059 -1443.0810 0.0000 7583.1939 0.0000 11312.5676 0.0000 11312.5676 11312.5676 0.0000 LINE MINIMIZER BRACKET: DX 3.24031e-06 5.37262e-07 DU -0.00211484 6.44116e-05 DUDX -1306.22 -0.690629 215.772 LINE MINIMIZER REDUCING GRADIENT FROM 116105 TO 116.105 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 281.6560 1455.5236 3301.7713 572.0345 -36.2459 -1480.8145 0.0000 7588.0769 0.0000 11682.0018 0.0000 11682.0018 11682.0018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00207873 DU 0 369.434 DUDX -116105 -116105 470629 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 185.7162 1402.2718 3046.5085 558.6113 -36.2150 -1452.2971 0.0000 7584.1440 0.0000 11288.7397 0.0000 11288.7397 11288.7397 0.0000 LINE MINIMIZER BRACKET: DX 0.000410702 0.00166803 DU -23.8279 393.262 DUDX -116105 100.412 470629 LINE MINIMIZER REDUCING GRADIENT FROM 126269 TO 126.269 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 286.0055 1433.9136 3226.8880 574.6027 -36.1330 -1494.8133 0.0000 7589.4984 0.0000 11579.9619 0.0000 11579.9619 11579.9619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00190783 DU 0 291.222 DUDX -126269 -126269 430523 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 185.7178 1392.5194 3040.6665 557.5215 -36.1986 -1464.0291 0.0000 7585.3391 0.0000 11261.5365 0.0000 11261.5365 11261.5365 0.0000 LINE MINIMIZER BRACKET: DX 0.000431852 0.00147598 DU -27.2032 318.425 DUDX -126269 261.732 430523 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 185.1216 1393.0495 3040.0139 557.5065 -36.2003 -1462.9120 0.0000 7585.2191 0.0000 11261.7983 0.0000 11261.7983 11261.7983 0.0000 LINE MINIMIZER BRACKET: DX 4.31852e-05 0.00147598 DU -0.261753 318.425 DUDX -12383.7 261.732 430523 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 185.6523 1392.5679 3040.5889 557.5188 -36.1988 -1463.9179 0.0000 7585.3271 0.0000 11261.5382 0.0000 11261.5382 11261.5382 0.0000 LINE MINIMIZER BRACKET: DX 4.31852e-06 0.00147598 DU -0.00161628 318.425 DUDX -1002.71 261.732 430523 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 185.7042 1392.5293 3040.6503 557.5209 -36.1987 -1464.0062 0.0000 7585.3366 0.0000 11261.5364 0.0000 11261.5364 11261.5364 0.0000 LINE MINIMIZER BRACKET: DX 3.42992e-06 8.886e-07 DU -0.00172145 0.000105173 DUDX -1002.71 1.556 261.732 LINE MINIMIZER REDUCING GRADIENT FROM 131913 TO 131.913 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 293.0108 1436.2277 3196.2419 576.9851 -36.0960 -1506.7380 0.0000 7590.7377 0.0000 11550.3692 0.0000 11550.3692 11550.3692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172958 DU 0 288.833 DUDX -131913 -131913 465183 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: 90 187.9353 1386.4923 3030.1466 556.9498 -36.1779 -1475.4703 0.0000 7586.5117 0.0000 11236.3876 0.0000 11236.3876 11236.3876 0.0000 LINE MINIMIZER BRACKET: DX 0.000381646 0.00134794 DU -25.1489 313.982 DUDX -131913 130.219 465183 LINE MINIMIZER REDUCING GRADIENT FROM 96176.6 TO 96.1766 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 267.9072 1406.6443 3237.6225 577.7557 -36.2510 -1510.7262 0.0000 7591.5181 0.0000 11534.4706 0.0000 11534.4706 11534.4706 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206276 DU 0 298.083 DUDX -96176.6 -96176.6 384275 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 187.0454 1378.4780 3027.0433 556.8308 -36.1940 -1484.1080 0.0000 7587.4981 0.0000 11216.5936 0.0000 11216.5936 11216.5936 0.0000 LINE MINIMIZER BRACKET: DX 0.000412136 0.00165062 DU -19.794 317.877 DUDX -96176.6 132.147 384275 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 186.7566 1379.0088 3026.3487 556.7462 -36.1925 -1483.2804 0.0000 7587.3991 0.0000 11216.7866 0.0000 11216.7866 11216.7866 0.0000 LINE MINIMIZER BRACKET: DX 4.12136e-05 0.00165062 DU -0.193037 317.877 DUDX -9500.23 132.147 384275 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 187.0127 1378.5284 3026.9638 556.8214 -36.1939 -1484.0256 0.0000 7587.4882 0.0000 11216.5950 0.0000 11216.5950 11216.5950 0.0000 LINE MINIMIZER BRACKET: DX 4.12136e-06 0.00165062 DU -0.00144598 317.877 DUDX -831.077 132.147 384275 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 187.0408 1378.4848 3027.0323 556.8295 -36.1940 -1484.0967 0.0000 7587.4967 0.0000 11216.5935 0.0000 11216.5935 11216.5935 0.0000 LINE MINIMIZER BRACKET: DX 3.55756e-06 5.638e-07 DU -0.00149365 4.76728e-05 DUDX -831.077 0.37887 132.147 LINE MINIMIZER REDUCING GRADIENT FROM 109364 TO 109.364 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 272.4896 1407.7835 3146.0171 566.6022 -36.2950 -1515.8191 0.0000 7592.4911 0.0000 11433.2695 0.0000 11433.2695 11433.2695 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175501 DU 0 216.676 DUDX -109364 -109364 355911 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 186.8064 1371.6896 3021.1250 555.3226 -36.2196 -1493.3105 0.0000 7588.6543 0.0000 11194.0677 0.0000 11194.0677 11194.0677 0.0000 LINE MINIMIZER BRACKET: DX 0.000412186 0.00134282 DU -22.5258 239.202 DUDX -109364 70.2009 355911 LINE MINIMIZER REDUCING GRADIENT FROM 88347.6 TO 88.3476 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 297.0554 1428.5019 3261.5973 574.2498 -36.2574 -1528.5512 0.0000 7593.8578 0.0000 11590.4536 0.0000 11590.4536 11590.4536 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00231686 DU 0 396.386 DUDX -88347.6 -88347.6 429476 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 186.2586 1367.6268 3016.9015 553.6083 -36.2277 -1501.0086 0.0000 7589.5249 0.0000 11176.6839 0.0000 11176.6839 11176.6839 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.15806 LDB: ============== END OF LOAD BALANCING =============== 2.1581 LDB: =============== DONE WITH MIGRATION ================ 2.15825 LINE MINIMIZER BRACKET: DX 0.000394491 0.00192237 DU -17.3839 413.77 DUDX -88347.6 204.622 429476 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 0.0203834 s/step 0.235919 days/ns 88.4727 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 185.9587 1367.7794 3016.4835 553.6886 -36.2269 -1500.2705 0.0000 7589.4376 0.0000 11176.8504 0.0000 11176.8504 11176.8504 0.0000 LINE MINIMIZER BRACKET: DX 3.94491e-05 0.00192237 DU -0.166537 413.77 DUDX -8647.31 204.622 429476 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 186.2251 1367.6395 3016.8513 553.6154 -36.2276 -1500.9351 0.0000 7589.5162 0.0000 11176.6848 0.0000 11176.6848 11176.6848 0.0000 LINE MINIMIZER BRACKET: DX 3.94491e-06 0.00192237 DU -0.000940008 413.77 DUDX -680.527 204.622 429476 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 186.2508 1367.6297 3016.8897 553.6099 -36.2277 -1500.9916 0.0000 7589.5229 0.0000 11176.6838 0.0000 11176.6838 11176.6838 0.0000 LINE MINIMIZER BRACKET: DX 3.03364e-06 9.11271e-07 DU -0.00101681 7.6803e-05 DUDX -680.527 0.15366 204.622 LINE MINIMIZER REDUCING GRADIENT FROM 82963.7 TO 82.9637 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 290.3606 1408.2209 3207.7787 580.2136 -36.2794 -1537.7290 0.0000 7594.1964 0.0000 11506.7617 0.0000 11506.7617 11506.7617 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228591 DU 0 330.078 DUDX -82963.7 -82963.7 370278 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 186.3651 1361.7376 3012.1756 554.4782 -36.2388 -1509.4216 0.0000 7590.3603 0.0000 11159.4565 0.0000 11159.4565 11159.4565 0.0000 LINE MINIMIZER BRACKET: DX 0.000417063 0.00186884 DU -17.2273 347.305 DUDX -82963.7 333.197 370278 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 185.9757 1362.0598 3011.8447 554.3111 -36.2377 -1508.6137 0.0000 7590.2762 0.0000 11159.6162 0.0000 11159.6162 11159.6162 0.0000 LINE MINIMIZER BRACKET: DX 4.17063e-05 0.00186884 DU -0.159666 347.305 DUDX -7990.36 333.197 370278 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 186.3224 1361.7672 3012.1345 554.4607 -36.2387 -1509.3412 0.0000 7590.3519 0.0000 11159.4568 0.0000 11159.4568 11159.4568 0.0000 LINE MINIMIZER BRACKET: DX 4.17063e-06 0.00186884 DU -0.000336422 347.305 DUDX -499.061 333.197 370278 LINE MINIMIZER REDUCING GRADIENT FROM 79600.6 TO 79.6006 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 274.9815 1408.2984 3173.6833 565.7963 -36.3490 -1540.8700 0.0000 7594.4434 0.0000 11439.9840 0.0000 11439.9840 11439.9840 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218775 DU 0 280.527 DUDX -79600.6 -79600.6 335585 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 186.3090 1357.8399 3007.7521 553.0236 -36.2613 -1516.9859 0.0000 7591.1203 0.0000 11142.7977 0.0000 11142.7977 11142.7977 0.0000 LINE MINIMIZER BRACKET: DX 0.000418969 0.00176878 DU -16.6592 297.186 DUDX -79600.6 77.7709 335585 LINE MINIMIZER REDUCING GRADIENT FROM 72944.1 TO 72.9441 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 268.6724 1403.1843 3207.7660 571.7606 -36.4431 -1543.3031 0.0000 7594.7297 0.0000 11466.3669 0.0000 11466.3669 11466.3669 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218265 DU 0 323.569 DUDX -72944.1 -72944.1 368712 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: 110 185.6275 1354.5416 3004.3100 552.4131 -36.2927 -1522.6114 0.0000 7591.7020 0.0000 11129.6902 0.0000 11129.6902 11129.6902 0.0000 LINE MINIMIZER BRACKET: DX 0.000359896 0.00182275 DU -13.1075 336.677 DUDX -72944.1 104.145 368712 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 185.4422 1354.6800 3004.0052 552.4083 -36.2896 -1522.0719 0.0000 7591.6436 0.0000 11129.8179 0.0000 11129.8179 11129.8179 0.0000 LINE MINIMIZER BRACKET: DX 3.59896e-05 0.00182275 DU -0.127692 336.677 DUDX -7200.6 104.145 368712 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 185.6064 1354.5535 3004.2731 552.4120 -36.2924 -1522.5576 0.0000 7591.6962 0.0000 11129.6911 0.0000 11129.6911 11129.6911 0.0000 LINE MINIMIZER BRACKET: DX 3.59896e-06 0.00182275 DU -0.000935571 336.677 DUDX -626.32 104.145 368712 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 185.6244 1354.5433 3004.3047 552.4129 -36.2927 -1522.6037 0.0000 7591.7012 0.0000 11129.6902 0.0000 11129.6902 11129.6902 0.0000 LINE MINIMIZER BRACKET: DX 3.08425e-06 5.14709e-07 DU -0.00094149 5.91832e-06 DUDX -626.32 -0.323392 104.145 LINE MINIMIZER REDUCING GRADIENT FROM 59060.3 TO 59.0603 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 265.1472 1405.2827 3143.1141 565.1610 -36.4236 -1546.2031 0.0000 7594.7731 0.0000 11390.8513 0.0000 11390.8513 11390.8513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0025235 DU 0 261.161 DUDX -59060.3 -59060.3 265479 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 183.6318 1352.6734 3000.5827 551.5933 -36.3176 -1528.2219 0.0000 7592.2456 0.0000 11116.1872 0.0000 11116.1872 11116.1872 0.0000 LINE MINIMIZER BRACKET: DX 0.000458435 0.00206507 DU -13.5029 274.664 DUDX -59060.3 136.796 265479 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 183.5028 1352.6388 3000.3734 551.6127 -36.3151 -1527.6869 0.0000 7592.1908 0.0000 11116.3165 0.0000 11116.3165 11116.3165 0.0000 LINE MINIMIZER BRACKET: DX 4.58435e-05 0.00206507 DU -0.129307 274.664 DUDX -5778.9 136.796 265479 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 183.6156 1352.6677 3000.5560 551.5946 -36.3173 -1528.1687 0.0000 7592.2401 0.0000 11116.1879 0.0000 11116.1879 11116.1879 0.0000 LINE MINIMIZER BRACKET: DX 4.58435e-06 0.00206507 DU -0.000719088 274.664 DUDX -454.732 136.796 265479 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 183.6279 1352.6720 3000.5764 551.5936 -36.3175 -1528.2095 0.0000 7592.2443 0.0000 11116.1871 0.0000 11116.1871 11116.1871 0.0000 LINE MINIMIZER BRACKET: DX 3.51656e-06 1.06779e-06 DU -0.000804366 8.5278e-05 DUDX -454.732 -0.982623 136.796 LINE MINIMIZER REDUCING GRADIENT FROM 59238.6 TO 59.2386 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 267.5458 1408.8153 3199.6030 560.7196 -36.3594 -1547.4452 0.0000 7595.0077 0.0000 11447.8867 0.0000 11447.8867 11447.8867 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.56051 LDB: ============== END OF LOAD BALANCING =============== 2.56053 LDB: =============== DONE WITH MIGRATION ================ 2.56058 LINE MINIMIZER BRACKET: DX 0 0.00245112 DU 0 331.7 DUDX -59238.6 -59238.6 329597 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: 120 182.7671 1351.4440 2997.2553 549.6937 -36.3247 -1532.3532 0.0000 7592.6524 0.0000 11105.1345 0.0000 11105.1345 11105.1345 0.0000 LINE MINIMIZER BRACKET: DX 0.000373145 0.00207798 DU -11.0527 342.752 DUDX -59238.6 8.19646 329597 LINE MINIMIZER REDUCING GRADIENT FROM 51322.4 TO 51.3224 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 272.4372 1401.0167 3167.2424 566.7848 -36.3709 -1552.2313 0.0000 7595.1180 0.0000 11413.9969 0.0000 11413.9969 11413.9969 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00278226 DU 0 308.862 DUDX -51322.4 -51322.4 272948 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 182.3273 1349.0339 2993.7290 548.9128 -36.3329 -1536.8351 0.0000 7593.0280 0.0000 11093.8632 0.0000 11093.8632 11093.8632 0.0000 LINE MINIMIZER BRACKET: DX 0.00043981 0.00234245 DU -11.2713 320.134 DUDX -51322.4 65.6065 272948 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 182.1245 1349.1018 2993.5664 548.9321 -36.3321 -1536.4097 0.0000 7592.9903 0.0000 11093.9733 0.0000 11093.9733 11093.9733 0.0000 LINE MINIMIZER BRACKET: DX 4.3981e-05 0.00234245 DU -0.110119 320.134 DUDX -5072.65 65.6065 272948 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 182.3046 1349.0390 2993.7076 548.9141 -36.3328 -1536.7928 0.0000 7593.0243 0.0000 11093.8640 0.0000 11093.8640 11093.8640 0.0000 LINE MINIMIZER BRACKET: DX 4.3981e-06 0.00234245 DU -0.000841464 320.134 DUDX -448.21 65.6065 272948 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 182.3244 1349.0346 2993.7262 548.9129 -36.3329 -1536.8297 0.0000 7593.0276 0.0000 11093.8632 0.0000 11093.8632 11093.8632 0.0000 LINE MINIMIZER BRACKET: DX 5.6152e-07 0.00234245 DU -8.68098e-06 320.134 DUDX 0.00582667 65.6065 272948 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 182.3273 1349.0339 2993.7290 548.9128 -36.3329 -1536.8351 0.0000 7593.0280 0.0000 11093.8632 0.0000 11093.8632 11093.8632 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 53474.3 TO 53.4743 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 418.6254 1463.4572 4728.8563 680.4015 -36.3538 -1527.7343 0.0000 7592.7816 0.0000 13320.0339 0.0000 13320.0339 13320.0339 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00449519 DU 0 2226.17 DUDX -53474.3 -53474.3 1.02896e+06 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 179.4594 1347.6128 3000.2746 547.7367 -36.3340 -1536.8773 0.0000 7592.9938 0.0000 11094.8660 0.0000 11094.8660 11094.8660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000449519 DU 0 1.00282 DUDX -53474.3 -53474.3 57932 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 180.2151 1347.9965 2992.1417 547.9445 -36.3334 -1536.8817 0.0000 7593.0114 0.0000 11088.0942 0.0000 11088.0942 11088.0942 0.0000 LINE MINIMIZER BRACKET: DX 0.000215758 0.000233761 DU -5.76899 6.7718 DUDX -53474.3 1.21556 57932 LINE MINIMIZER REDUCING GRADIENT FROM 26180.6 TO 26.1806 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 1503.9052 1830.1917 4568.8502 726.4385 -36.2615 -1522.3296 0.0000 7592.0699 0.0000 14662.8644 0.0000 14662.8644 14662.8644 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0113174 DU 0 3574.77 DUDX -26180.6 -26180.6 652206 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 185.6890 1343.6270 2999.7153 550.1368 -36.3255 -1538.0515 0.0000 7592.8958 0.0000 11097.6868 0.0000 11097.6868 11097.6868 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113174 DU 0 9.59261 DUDX -26180.6 -26180.6 43106.9 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 178.9665 1344.9751 2990.9531 548.3606 -36.3304 -1537.3916 0.0000 7592.9672 0.0000 11082.5005 0.0000 11082.5005 11082.5005 0.0000 LINE MINIMIZER BRACKET: DX 0.000427475 0.000704266 DU -5.59365 15.1863 DUDX -26180.6 7.76602 43106.9 LINE MINIMIZER REDUCING GRADIENT FROM 26172.9 TO 26.1729 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 708.6961 1677.0854 4048.7359 642.5632 -36.2071 -1524.7341 0.0000 7591.7343 0.0000 13107.8737 0.0000 13107.8737 13107.8737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00894915 DU 0 2025.37 DUDX -26172.9 -26172.9 476355 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 181.6397 1342.5042 2992.7706 546.7282 -36.3175 -1538.3900 0.0000 7592.8265 0.0000 11081.7617 0.0000 11081.7617 11081.7617 0.0000 LINE MINIMIZER BRACKET: DX 0.000894915 0.00805424 DU -0.738845 2026.11 DUDX -26172.9 24530.6 476355 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 178.9532 1342.7089 2988.9796 547.2106 -36.3238 -1537.9697 0.0000 7592.8940 0.0000 11076.4529 0.0000 11076.4529 11076.4529 0.0000 LINE MINIMIZER BRACKET: DX 0.000462027 0.000432888 DU -6.04763 5.30879 DUDX -26172.9 -2.2573 24530.6 LINE MINIMIZER REDUCING GRADIENT FROM 26913.8 TO 26.9138 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 613.9232 1675.6624 3960.4741 646.3322 -36.1892 -1521.5067 0.0000 7591.5130 0.0000 12930.2092 0.0000 12930.2092 12930.2092 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00832208 DU 0 1853.76 DUDX -26913.8 -26913.8 470445 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 179.6296 1339.8087 2991.2402 546.7750 -36.3103 -1538.9549 0.0000 7592.7359 0.0000 11074.9242 0.0000 11074.9242 11074.9242 0.0000 LINE MINIMIZER BRACKET: DX 0.000832208 0.00748988 DU -1.52872 1855.28 DUDX -26913.8 23241.3 470445 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 178.1373 1340.1522 2987.5396 546.6927 -36.3165 -1538.5710 0.0000 7592.8086 0.0000 11070.4429 0.0000 11070.4429 11070.4429 0.0000 LINE MINIMIZER BRACKET: DX 0.000446583 0.000385625 DU -6.00995 4.48123 DUDX -26913.8 -0.221686 23241.3 LINE MINIMIZER REDUCING GRADIENT FROM 29748.8 TO 29.7488 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 457.5440 1538.2264 3573.4143 606.3005 -36.2513 -1525.6208 0.0000 7591.5048 0.0000 12205.1179 0.0000 12205.1179 12205.1179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00626008 DU 0 1134.67 DUDX -29748.8 -29748.8 390379 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: 140 177.6478 1337.7323 2986.3849 546.3548 -36.3104 -1539.3755 0.0000 7592.6625 0.0000 11065.0965 0.0000 11065.0965 11065.0965 0.0000 LINE MINIMIZER BRACKET: DX 0.000626008 0.00563407 DU -5.34645 1140.02 DUDX -29748.8 12667.1 390379 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 177.1353 1337.9377 2985.3202 546.3095 -36.3123 -1539.1841 0.0000 7592.7058 0.0000 11063.9123 0.0000 11063.9123 11063.9123 0.0000 LINE MINIMIZER BRACKET: DX 0.000439054 0.000186954 DU -6.53063 1.18419 DUDX -29748.8 0.944775 12667.1 LINE MINIMIZER REDUCING GRADIENT FROM 30985.7 TO 30.9857 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 404.1483 1498.8820 3448.9462 581.5999 -36.2726 -1527.6303 0.0000 7591.6604 0.0000 11961.3341 0.0000 11961.3341 11961.3341 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0053268 DU 0 897.422 DUDX -30985.7 -30985.7 366862 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 176.7382 1336.8322 2983.1232 544.8282 -36.3092 -1539.7340 0.0000 7592.5869 0.0000 11058.0655 0.0000 11058.0655 11058.0655 0.0000 LINE MINIMIZER BRACKET: DX 0.00053268 0.00479412 DU -5.84683 903.269 DUDX -30985.7 9033.04 366862 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 176.3804 1336.7477 2982.6687 545.0651 -36.3099 -1539.6431 0.0000 7592.6135 0.0000 11057.5224 0.0000 11057.5224 11057.5224 0.0000 LINE MINIMIZER BRACKET: DX 0.000412443 0.000120237 DU -6.38992 0.543086 DUDX -30985.7 0.460626 9033.04 LINE MINIMIZER REDUCING GRADIENT FROM 29281.8 TO 29.2818 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 368.2214 1451.7407 3382.2111 589.6625 -36.2937 -1536.7267 0.0000 7591.7652 0.0000 11810.5805 0.0000 11810.5805 11810.5805 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00518621 DU 0 753.058 DUDX -29281.8 -29281.8 318554 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 176.3807 1333.9327 2980.5662 545.2017 -36.3092 -1540.8646 0.0000 7592.5150 0.0000 11051.4226 0.0000 11051.4226 11051.4226 0.0000 LINE MINIMIZER BRACKET: DX 0.000518621 0.00466759 DU -6.09984 759.158 DUDX -29281.8 5755.8 318554 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 176.0882 1334.1770 2980.2644 545.1131 -36.3093 -1540.6871 0.0000 7592.5310 0.0000 11051.1773 0.0000 11051.1773 11051.1773 0.0000 LINE MINIMIZER BRACKET: DX 0.000433418 8.5203e-05 DU -6.34512 0.245283 DUDX -29281.8 0.96182 5755.8 LINE MINIMIZER REDUCING GRADIENT FROM 31475.6 TO 31.4756 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 333.1228 1438.4998 3247.7373 571.7195 -36.3074 -1539.6717 0.0000 7591.8637 0.0000 11606.9640 0.0000 11606.9640 11606.9640 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00450789 DU 0 555.787 DUDX -31475.6 -31475.6 277792 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 175.3629 1332.8262 2977.1103 544.5226 -36.3102 -1541.9945 0.0000 7592.4499 0.0000 11043.9671 0.0000 11043.9671 11043.9671 0.0000 LINE MINIMIZER BRACKET: DX 0.000458392 0.0040495 DU -7.21014 562.997 DUDX -31475.6 19.143 277792 LINE MINIMIZER REDUCING GRADIENT FROM 30693.3 TO 30.6933 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: 150 294.4108 1415.0337 3245.2397 560.6931 -36.3603 -1539.4533 0.0000 7592.1011 0.0000 11531.6649 0.0000 11531.6649 11531.6649 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00406551 DU 0 487.698 DUDX -30693.3 -30693.3 270018 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 174.4601 1332.1569 2974.6763 543.0974 -36.3163 -1542.8474 0.0000 7592.4027 0.0000 11037.6297 0.0000 11037.6297 11037.6297 0.0000 LINE MINIMIZER BRACKET: DX 0.000414143 0.00365137 DU -6.33747 494.035 DUDX -30693.3 85.0774 270018 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 174.4177 1332.1317 2974.6137 543.2086 -36.3157 -1542.7735 0.0000 7592.4073 0.0000 11037.6898 0.0000 11037.6898 11037.6898 0.0000 LINE MINIMIZER BRACKET: DX 4.14143e-05 0.00365137 DU -0.0601617 494.035 DUDX -2991.9 85.0774 270018 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 174.4545 1332.1534 2974.6669 543.1082 -36.3162 -1542.8401 0.0000 7592.4032 0.0000 11037.6299 0.0000 11037.6299 11037.6299 0.0000 LINE MINIMIZER BRACKET: DX 4.14143e-06 0.00365137 DU -0.000278021 494.035 DUDX -222.61 85.0774 270018 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 174.4585 1332.1559 2974.6736 543.1004 -36.3162 -1542.8454 0.0000 7592.4028 0.0000 11037.6296 0.0000 11037.6296 11037.6296 0.0000 LINE MINIMIZER BRACKET: DX 2.984e-06 1.15743e-06 DU -0.000340627 6.2606e-05 DUDX -222.61 -0.913459 85.0774 LINE MINIMIZER REDUCING GRADIENT FROM 30268.7 TO 30.2687 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 255.0484 1390.6941 3163.4549 555.6347 -36.4563 -1540.7832 0.0000 7592.2380 0.0000 11379.8307 0.0000 11379.8307 11379.8307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00368559 DU 0 342.201 DUDX -30268.7 -30268.7 215586 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 173.0712 1331.0820 2972.3615 541.8978 -36.3347 -1543.6639 0.0000 7592.3709 0.0000 11030.7849 0.0000 11030.7849 11030.7849 0.0000 LINE MINIMIZER BRACKET: DX 0.000453057 0.00323253 DU -6.84473 349.046 DUDX -30268.7 53.7031 215586 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 173.0680 1331.0852 2972.2689 541.9836 -36.3328 -1543.5956 0.0000 7592.3739 0.0000 11030.8511 0.0000 11030.8511 11030.8511 0.0000 LINE MINIMIZER BRACKET: DX 4.53057e-05 0.00323253 DU -0.0662442 349.046 DUDX -2978.58 53.7031 215586 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 173.0695 1331.0813 2972.3490 541.9061 -36.3345 -1543.6572 0.0000 7592.3712 0.0000 11030.7853 0.0000 11030.7853 11030.7853 0.0000 LINE MINIMIZER BRACKET: DX 4.53057e-06 0.00323253 DU -0.000452547 349.046 DUDX -249.522 53.7031 215586 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 173.0709 1331.0818 2972.3593 541.8993 -36.3346 -1543.6627 0.0000 7592.3710 0.0000 11030.7849 0.0000 11030.7849 11030.7849 0.0000 LINE MINIMIZER BRACKET: DX 3.73851e-06 7.92059e-07 DU -0.00047176 1.9213e-05 DUDX -249.522 0.691731 53.7031 LINE MINIMIZER REDUCING GRADIENT FROM 33636.7 TO 33.6367 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: 160 249.8794 1373.0480 3100.0755 561.0597 -36.4604 -1543.7221 0.0000 7592.4045 0.0000 11296.2844 0.0000 11296.2844 11296.2844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00305067 DU 0 265.5 DUDX -33636.7 -33636.7 207432 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 172.2880 1329.0167 2968.7246 542.2889 -36.3534 -1544.6844 0.0000 7592.3640 0.0000 11023.6444 0.0000 11023.6444 11023.6444 0.0000 LINE MINIMIZER BRACKET: DX 0.000425198 0.00262547 DU -7.14043 272.64 DUDX -33636.7 48.3756 207432 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 172.1994 1329.1079 2968.7740 542.2168 -36.3515 -1544.5971 0.0000 7592.3645 0.0000 11023.7140 0.0000 11023.7140 11023.7140 0.0000 LINE MINIMIZER BRACKET: DX 4.25198e-05 0.00262547 DU -0.0695413 272.64 DUDX -3319.51 48.3756 207432 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 172.2775 1329.0247 2968.7264 542.2814 -36.3532 -1544.6758 0.0000 7592.3640 0.0000 11023.6449 0.0000 11023.6449 11023.6449 0.0000 LINE MINIMIZER BRACKET: DX 4.25198e-06 0.00262547 DU -0.000484285 272.64 DUDX -288.404 48.3756 207432 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 172.2864 1329.0179 2968.7248 542.2878 -36.3534 -1544.6831 0.0000 7592.3640 0.0000 11023.6444 0.0000 11023.6444 11023.6444 0.0000 LINE MINIMIZER BRACKET: DX 3.61819e-06 6.33787e-07 DU -0.000514073 2.97875e-05 DUDX -288.404 -1.82372 48.3756 LINE MINIMIZER REDUCING GRADIENT FROM 31194.1 TO 31.1941 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 239.3562 1367.9217 3134.0228 550.0123 -36.3928 -1547.3661 0.0000 7592.6649 0.0000 11300.2190 0.0000 11300.2190 11300.2190 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303078 DU 0 276.575 DUDX -31194.1 -31194.1 213547 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 172.0187 1327.8750 2966.5267 540.9946 -36.3591 -1545.8264 0.0000 7592.3920 0.0000 11017.6215 0.0000 11017.6215 11017.6215 0.0000 LINE MINIMIZER BRACKET: DX 0.000386048 0.00264473 DU -6.02291 282.598 DUDX -31194.1 -3.4789 213547 LINE MINIMIZER REDUCING GRADIENT FROM 29645.6 TO 29.6456 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 229.7403 1350.6286 3050.5382 554.3793 -36.3914 -1551.3190 0.0000 7592.8002 0.0000 11190.3761 0.0000 11190.3761 11190.3761 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292878 DU 0 172.755 DUDX -29645.6 -29645.6 147609 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 171.7732 1325.1095 2963.5746 541.4264 -36.3656 -1547.6065 0.0000 7592.4491 0.0000 11010.3607 0.0000 11010.3607 11010.3607 0.0000 LINE MINIMIZER BRACKET: DX 0.000489815 0.00243896 DU -7.26074 180.015 DUDX -29645.6 -0.113116 147609 LINE MINIMIZER REDUCING GRADIENT FROM 33609.3 TO 33.6093 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 216.7221 1357.2222 3053.0203 544.5373 -36.4320 -1549.9601 0.0000 7593.0657 0.0000 11178.1754 0.0000 11178.1754 11178.1754 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023994 DU 0 167.815 DUDX -33609.3 -33609.3 173641 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: 170 171.2584 1324.9071 2960.1893 540.0407 -36.3772 -1548.7494 0.0000 7592.5392 0.0000 11003.8082 0.0000 11003.8082 11003.8082 0.0000 LINE MINIMIZER BRACKET: DX 0.000389389 0.00201001 DU -6.55254 174.367 DUDX -33609.3 -40.3571 173641 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 172.1709 1325.6234 2961.1560 539.6119 -36.3830 -1549.2237 0.0000 7592.5872 0.0000 11005.5427 0.0000 11005.5427 11005.5427 0.0000 LINE MINIMIZER BRACKET: DX 0.000389389 0.000201001 DU -6.55254 1.73446 DUDX -33609.3 -40.3571 17299.6 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 171.3135 1324.9536 2960.2028 539.9890 -36.3777 -1548.8003 0.0000 7592.5439 0.0000 11003.8248 0.0000 11003.8248 11003.8248 0.0000 LINE MINIMIZER BRACKET: DX 0.000389389 2.01001e-05 DU -6.55254 0.0166242 DUDX -33609.3 -40.3571 1693.31 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 171.2635 1324.9115 2960.1899 540.0354 -36.3772 -1548.7545 0.0000 7592.5396 0.0000 11003.8083 0.0000 11003.8083 11003.8083 0.0000 LINE MINIMIZER BRACKET: DX 0.000389389 2.01001e-06 DU -6.55254 9.31402e-05 DUDX -33609.3 -40.3571 133.007 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 171.2596 1324.9082 2960.1895 540.0394 -36.3772 -1548.7505 0.0000 7592.5393 0.0000 11003.8082 0.0000 11003.8082 11003.8082 0.0000 LINE MINIMIZER BRACKET: DX 4.67834e-07 1.54217e-06 DU -3.55442e-06 9.66947e-05 DUDX -40.3571 -0.00635816 133.007 LINE MINIMIZER REDUCING GRADIENT FROM 27854.8 TO 27.8548 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 208.5402 1338.7124 3030.6022 552.2225 -36.4335 -1554.8987 0.0000 7593.2339 0.0000 11131.9790 0.0000 11131.9790 11131.9790 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00265617 DU 0 128.171 DUDX -27854.8 -27854.8 124309 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 170.3160 1322.5387 2957.9273 540.5665 -36.3883 -1550.5735 0.0000 7592.6565 0.0000 10997.0431 0.0000 10997.0431 10997.0431 0.0000 LINE MINIMIZER BRACKET: DX 0.000486061 0.00217011 DU -6.76512 134.936 DUDX -27854.8 16.3058 124309 LINE MINIMIZER REDUCING GRADIENT FROM 33631.5 TO 33.6315 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 203.1681 1334.6078 3008.6270 547.2848 -36.4158 -1555.6710 0.0000 7593.4769 0.0000 11095.0777 0.0000 11095.0777 11095.0777 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020601 DU 0 98.0347 DUDX -33631.5 -33631.5 128769 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 170.3678 1320.2648 2954.6437 540.4711 -36.3950 -1552.2957 0.0000 7592.8166 0.0000 10989.8733 0.0000 10989.8733 10989.8733 0.0000 LINE MINIMIZER BRACKET: DX 0.00042653 0.00163357 DU -7.16974 105.204 DUDX -33631.5 11.3442 128769 LINE MINIMIZER REDUCING GRADIENT FROM 31400.9 TO 31.4009 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 201.3787 1328.6292 3009.0758 549.2218 -36.4212 -1559.5699 0.0000 7593.6992 0.0000 11086.0135 0.0000 11086.0135 11086.0135 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020765 DU 0 96.1402 DUDX -31400.9 -31400.9 123868 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: 180 170.4911 1317.6548 2952.0852 540.8162 -36.4010 -1554.3372 0.0000 7592.9861 0.0000 10983.2952 0.0000 10983.2952 10983.2952 0.0000 LINE MINIMIZER BRACKET: DX 0.000419588 0.00165691 DU -6.57812 102.718 DUDX -31400.9 39.6408 123868 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 170.3390 1317.8179 2952.0309 540.7492 -36.4004 -1554.1461 0.0000 7592.9690 0.0000 10983.3595 0.0000 10983.3595 10983.3595 0.0000 LINE MINIMIZER BRACKET: DX 4.19588e-05 0.00165691 DU -0.0642816 102.718 DUDX -3102.74 39.6408 123868 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 170.4745 1317.6702 2952.0766 540.8092 -36.4009 -1554.3183 0.0000 7592.9844 0.0000 10983.2957 0.0000 10983.2957 10983.2957 0.0000 LINE MINIMIZER BRACKET: DX 4.19588e-06 0.00165691 DU -0.000500413 102.718 DUDX -274.58 39.6408 123868 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 170.4890 1317.6567 2952.0841 540.8153 -36.4010 -1554.3349 0.0000 7592.9859 0.0000 10983.2952 0.0000 10983.2952 10983.2952 0.0000 LINE MINIMIZER BRACKET: DX 3.67252e-06 5.23361e-07 DU -0.000509611 9.19812e-06 DUDX -274.58 0.447592 39.6408 LINE MINIMIZER REDUCING GRADIENT FROM 32152.8 TO 32.1528 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 196.1000 1330.5960 2985.9675 542.4897 -36.4301 -1561.3765 0.0000 7593.9751 0.0000 11051.3215 0.0000 11051.3215 11051.3215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192133 DU 0 68.0263 DUDX -32152.8 -32152.8 103104 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 170.4996 1316.6465 2948.5265 540.0340 -36.4087 -1556.5768 0.0000 7593.2122 0.0000 10975.9333 0.0000 10975.9333 10975.9333 0.0000 LINE MINIMIZER BRACKET: DX 0.000457205 0.00146413 DU -7.36194 75.3883 DUDX -32152.8 -42.1529 103104 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 171.3037 1316.8624 2948.9200 539.9396 -36.4111 -1557.2199 0.0000 7593.2858 0.0000 10976.6806 0.0000 10976.6806 10976.6806 0.0000 LINE MINIMIZER BRACKET: DX 0.000457205 0.000146413 DU -7.36194 0.747335 DUDX -32152.8 -42.1529 10251.5 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 170.5625 1316.6563 2948.5324 540.0212 -36.4090 -1556.6427 0.0000 7593.2195 0.0000 10975.9402 0.0000 10975.9402 10975.9402 0.0000 LINE MINIMIZER BRACKET: DX 0.000457205 1.46413e-05 DU -7.36194 0.00688708 DUDX -32152.8 -42.1529 987.018 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 170.5057 1316.6474 2948.5267 540.0327 -36.4087 -1556.5834 0.0000 7593.2129 0.0000 10975.9333 0.0000 10975.9333 10975.9333 0.0000 LINE MINIMIZER BRACKET: DX 0.000457205 1.46413e-06 DU -7.36194 3.4108e-05 DUDX -32152.8 -42.1529 60.762 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 34920.6 TO 34.9206 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 352.5629 1394.9226 4083.4215 645.1920 -36.3370 -1550.4272 0.0000 7593.7144 0.0000 12483.0491 0.0000 12483.0491 12483.0491 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00455715 DU 0 1507.12 DUDX -34920.6 -34920.6 685967 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: 190 168.1777 1314.9714 2952.5140 541.1404 -36.4011 -1556.5893 0.0000 7593.2561 0.0000 10977.0693 0.0000 10977.0693 10977.0693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000455715 DU 0 1.13596 DUDX -34920.6 -34920.6 39842.5 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 168.8537 1315.6036 2947.2523 540.2890 -36.4052 -1556.6033 0.0000 7593.2329 0.0000 10972.2229 0.0000 10972.2229 10972.2229 0.0000 LINE MINIMIZER BRACKET: DX 0.000212676 0.000243039 DU -3.71038 4.84634 DUDX -34920.6 17.9314 39842.5 LINE MINIMIZER REDUCING GRADIENT FROM 16877.5 TO 16.8775 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 832.8460 1580.4901 3730.7294 613.1707 -36.2635 -1550.8050 0.0000 7594.8327 0.0000 12765.0003 0.0000 12765.0003 12765.0003 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00977436 DU 0 1792.78 DUDX -16877.5 -16877.5 381834 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 169.8398 1314.8419 2951.3569 539.6689 -36.3911 -1557.2896 0.0000 7593.3814 0.0000 10975.4082 0.0000 10975.4082 10975.4082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000977436 DU 0 3.18531 DUDX -16877.5 -16877.5 23410.6 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 167.5003 1314.5446 2946.9322 539.8164 -36.3993 -1556.9251 0.0000 7593.2948 0.0000 10968.7640 0.0000 10968.7640 10968.7640 0.0000 LINE MINIMIZER BRACKET: DX 0.000409624 0.000567811 DU -3.45891 6.64422 DUDX -16877.5 -5.5949 23410.6 LINE MINIMIZER REDUCING GRADIENT FROM 16677.1 TO 16.6771 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 577.0581 1586.4145 3838.5999 636.8708 -36.3978 -1556.0966 0.0000 7595.9108 0.0000 12642.3598 0.0000 12642.3598 12642.3598 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102005 DU 0 1673.6 DUDX -16677.1 -16677.1 341568 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 169.5683 1312.6025 2950.5367 539.4562 -36.3988 -1558.8496 0.0000 7593.5397 0.0000 10970.4550 0.0000 10970.4550 10970.4550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102005 DU 0 1.69098 DUDX -16677.1 -16677.1 19974.3 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 167.3722 1312.8595 2946.1406 539.3744 -36.3990 -1557.8559 0.0000 7593.4057 0.0000 10964.8975 0.0000 10964.8975 10964.8975 0.0000 LINE MINIMIZER BRACKET: DX 0.00046391 0.000556138 DU -3.86651 5.55749 DUDX -16677.1 5.31887 19974.3 LINE MINIMIZER REDUCING GRADIENT FROM 18923.7 TO 18.9237 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 588.5783 1599.2549 3677.8159 606.8074 -36.4672 -1554.0531 0.0000 7596.9192 0.0000 12478.8554 0.0000 12478.8554 12478.8554 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00849823 DU 0 1513.96 DUDX -18923.7 -18923.7 373518 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 170.0740 1312.4779 2947.6231 537.8001 -36.4060 -1559.6564 0.0000 7593.7395 0.0000 10965.6521 0.0000 10965.6521 10965.6521 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.19244 LDB: ============== END OF LOAD BALANCING =============== 4.19247 LDB: =============== DONE WITH MIGRATION ================ 4.1926 LINE MINIMIZER BRACKET: DX 0 0.000849823 DU 0 0.754605 DUDX -18923.7 -18923.7 20700 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 0.0203412 s/step 0.23543 days/ns 88.6016 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 167.5666 1311.8720 2944.8421 538.3903 -36.4024 -1558.7764 0.0000 7593.5646 0.0000 10961.0571 0.0000 10961.0571 10961.0571 0.0000 LINE MINIMIZER BRACKET: DX 0.000405867 0.000443956 DU -3.84045 4.59506 DUDX -18923.7 -0.128591 20700 LINE MINIMIZER REDUCING GRADIENT FROM 15710.9 TO 15.7109 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 482.3757 1514.3045 3610.6979 622.0290 -36.4684 -1564.1055 0.0000 7597.3236 0.0000 12226.1569 0.0000 12226.1569 12226.1569 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00897942 DU 0 1265.1 DUDX -15710.9 -15710.9 295265 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 169.6505 1310.1037 2945.9113 539.3065 -36.4096 -1561.3281 0.0000 7593.9243 0.0000 10961.1587 0.0000 10961.1587 10961.1587 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000897942 DU 0 0.101633 DUDX -15710.9 -15710.9 15926.5 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 167.7836 1310.3836 2943.5156 538.6364 -36.4060 -1560.0994 0.0000 7593.7427 0.0000 10957.5565 0.0000 10957.5565 10957.5565 0.0000 LINE MINIMIZER BRACKET: DX 0.000445759 0.000452182 DU -3.50051 3.60214 DUDX -15710.9 2.76426 15926.5 LINE MINIMIZER REDUCING GRADIENT FROM 17318 TO 17.318 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 363.5284 1471.4535 3327.0190 557.7855 -36.3764 -1566.3689 0.0000 7597.5970 0.0000 11714.6380 0.0000 11714.6380 11714.6380 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00676967 DU 0 757.081 DUDX -17318 -17318 240709 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 167.6849 1311.6828 2943.1410 536.4889 -36.4040 -1562.1279 0.0000 7594.1158 0.0000 10954.5816 0.0000 10954.5816 10954.5816 0.0000 LINE MINIMIZER BRACKET: DX 0.000676967 0.00609271 DU -2.97498 760.056 DUDX -17318 8530.88 240709 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 167.2358 1310.8899 2942.3107 537.0976 -36.4047 -1561.4930 0.0000 7593.9924 0.0000 10953.6287 0.0000 10953.6287 10953.6287 0.0000 LINE MINIMIZER BRACKET: DX 0.000453566 0.000223401 DU -3.92782 0.952834 DUDX -17318 -0.576333 8530.88 LINE MINIMIZER REDUCING GRADIENT FROM 18605.7 TO 18.6057 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 325.8035 1412.1529 3240.8103 575.4687 -36.3182 -1574.7768 0.0000 7597.8644 0.0000 11541.0049 0.0000 11541.0049 11541.0049 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00550093 DU 0 587.376 DUDX -18605.7 -18605.7 231935 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 167.7708 1309.9893 2941.0190 537.5180 -36.3968 -1563.9769 0.0000 7594.3689 0.0000 10950.2923 0.0000 10950.2923 10950.2923 0.0000 LINE MINIMIZER BRACKET: DX 0.000550093 0.00495083 DU -3.33646 590.713 DUDX -18605.7 6477.71 231935 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 167.3085 1309.9871 2940.6872 537.3372 -36.3989 -1563.3602 0.0000 7594.2714 0.0000 10949.8323 0.0000 10949.8323 10949.8323 0.0000 LINE MINIMIZER BRACKET: DX 0.000408047 0.000142045 DU -3.79647 0.46001 DUDX -18605.7 -0.764451 6477.71 LINE MINIMIZER REDUCING GRADIENT FROM 16812.8 TO 16.8128 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: 210 284.6010 1388.5577 3191.6727 549.7594 -36.2851 -1578.2465 0.0000 7598.4237 0.0000 11398.4828 0.0000 11398.4828 11398.4828 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00537804 DU 0 448.651 DUDX -16812.8 -16812.8 183394 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 168.0848 1309.3735 2940.4427 535.8307 -36.3883 -1565.8329 0.0000 7594.6769 0.0000 10946.1873 0.0000 10946.1873 10946.1873 0.0000 LINE MINIMIZER BRACKET: DX 0.000537804 0.00484024 DU -3.64495 452.296 DUDX -16812.8 3258.35 183394 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 167.7939 1309.3452 2940.0978 536.0337 -36.3901 -1565.4464 0.0000 7594.6110 0.0000 10946.0451 0.0000 10946.0451 10946.0451 0.0000 LINE MINIMIZER BRACKET: DX 0.000450499 8.73049e-05 DU -3.78717 0.14222 DUDX -16812.8 -0.1017 3258.35 LINE MINIMIZER REDUCING GRADIENT FROM 17977 TO 17.977 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 287.0483 1363.0280 3114.1179 560.7944 -36.3113 -1584.4842 0.0000 7598.8989 0.0000 11303.0919 0.0000 11303.0919 11303.0919 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00455179 DU 0 357.047 DUDX -17977 -17977 174596 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 169.0274 1307.9232 2938.3906 536.4598 -36.3829 -1568.1904 0.0000 7595.0308 0.0000 10942.2585 0.0000 10942.2585 10942.2585 0.0000 LINE MINIMIZER BRACKET: DX 0.000455179 0.00409661 DU -3.78661 360.833 DUDX -17977 1338.37 174596 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 168.7973 1307.9975 2938.3694 536.3966 -36.3837 -1567.9244 0.0000 7594.9887 0.0000 10942.2415 0.0000 10942.2415 10942.2415 0.0000 LINE MINIMIZER BRACKET: DX 0.000409661 4.55179e-05 DU -3.80358 0.0169744 DUDX -17977 -592.935 1338.37 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 168.8654 1307.9731 2938.3714 536.4155 -36.3834 -1568.0063 0.0000 7595.0016 0.0000 10942.2374 0.0000 10942.2374 10942.2374 0.0000 LINE MINIMIZER BRACKET: DX 1.39717e-05 3.15462e-05 DU -0.00415606 0.0211304 DUDX -592.935 -0.116751 1338.37 LINE MINIMIZER REDUCING GRADIENT FROM 16388.7 TO 16.3887 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 273.4811 1354.8711 3142.2865 561.8362 -36.4025 -1586.1797 0.0000 7599.4112 0.0000 11309.3040 0.0000 11309.3040 11309.3040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00453052 DU 0 367.067 DUDX -16388.7 -16388.7 178180 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 170.0943 1307.0678 2936.9053 536.6685 -36.3861 -1570.5529 0.0000 7595.4342 0.0000 10939.2310 0.0000 10939.2310 10939.2310 0.0000 LINE MINIMIZER BRACKET: DX 0.000453052 0.00407747 DU -3.00637 370.073 DUDX -16388.7 3117.44 178180 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 169.7606 1307.1291 2936.8123 536.5938 -36.3857 -1570.1569 0.0000 7595.3649 0.0000 10939.1181 0.0000 10939.1181 10939.1181 0.0000 LINE MINIMIZER BRACKET: DX 0.000380647 7.24046e-05 DU -3.11921 0.112845 DUDX -16388.7 -0.0332744 3117.44 LINE MINIMIZER REDUCING GRADIENT FROM 14784.5 TO 14.7845 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: 220 248.5769 1347.5852 3050.9163 546.8054 -36.4075 -1588.2957 0.0000 7599.7701 0.0000 11168.9508 0.0000 11168.9508 11168.9508 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00456101 DU 0 229.833 DUDX -14784.5 -14784.5 115623 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 170.3279 1306.4958 2935.7283 536.1762 -36.3889 -1572.9047 0.0000 7595.8564 0.0000 10935.2909 0.0000 10935.2909 10935.2909 0.0000 LINE MINIMIZER BRACKET: DX 0.000517316 0.00404369 DU -3.82724 233.66 DUDX -14784.5 -11.0123 115623 LINE MINIMIZER REDUCING GRADIENT FROM 18254.5 TO 18.2545 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 223.7931 1345.0950 3045.7339 539.5649 -36.4639 -1588.3798 0.0000 7600.2236 0.0000 11129.5667 0.0000 11129.5667 11129.5667 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00344922 DU 0 194.276 DUDX -18254.5 -18254.5 131009 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 170.7931 1306.3080 2934.7432 535.0331 -36.3989 -1575.4299 0.0000 7596.3830 0.0000 10931.4316 0.0000 10931.4316 10931.4316 0.0000 LINE MINIMIZER BRACKET: DX 0.000422128 0.00302709 DU -3.85928 198.135 DUDX -18254.5 -27.4321 131009 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 172.1623 1307.0168 2936.5188 534.4809 -36.4059 -1577.1319 0.0000 7596.7619 0.0000 10933.4029 0.0000 10933.4029 10933.4029 0.0000 LINE MINIMIZER BRACKET: DX 0.000422128 0.000302709 DU -3.85928 1.97128 DUDX -18254.5 -27.4321 13053 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 170.8910 1306.3472 2934.8275 534.9679 -36.3996 -1575.6041 0.0000 7596.4208 0.0000 10931.4506 0.0000 10931.4506 10931.4506 0.0000 LINE MINIMIZER BRACKET: DX 0.000422128 3.02709e-05 DU -3.85928 0.0189679 DUDX -18254.5 -27.4321 1280.28 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 170.8025 1306.3116 2934.7507 535.0265 -36.3989 -1575.4473 0.0000 7596.3867 0.0000 10931.4317 0.0000 10931.4317 10931.4317 0.0000 LINE MINIMIZER BRACKET: DX 0.000422128 3.02709e-06 DU -3.85928 0.000113275 DUDX -18254.5 -27.4321 103.336 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 170.7950 1306.3087 2934.7448 535.0317 -36.3989 -1575.4336 0.0000 7596.3838 0.0000 10931.4316 0.0000 10931.4316 10931.4316 0.0000 LINE MINIMIZER BRACKET: DX 6.40218e-07 2.38687e-06 DU -9.34804e-06 0.000122623 DUDX -27.4321 0.224752 103.336 LINE MINIMIZER REDUCING GRADIENT FROM 18031.8 TO 18.0318 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 225.4818 1331.8883 3026.1921 553.9225 -36.4437 -1594.8702 0.0000 7600.6149 0.0000 11106.7856 0.0000 11106.7856 11106.7856 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00327942 DU 0 175.354 DUDX -18031.8 -18031.8 124994 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 171.5180 1304.7545 2933.3597 536.0529 -36.4054 -1578.4875 0.0000 7596.9096 0.0000 10927.7018 0.0000 10927.7018 10927.7018 0.0000 LINE MINIMIZER BRACKET: DX 0.000413507 0.00286591 DU -3.72981 179.084 DUDX -18031.8 -6.66459 124994 LINE MINIMIZER REDUCING GRADIENT FROM 15888.6 TO 15.8886 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: 230 235.5901 1344.0381 3043.0024 545.7369 -36.4402 -1594.7662 0.0000 7600.9579 0.0000 11138.1190 0.0000 11138.1190 11138.1190 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00349839 DU 0 210.417 DUDX -15888.6 -15888.6 136010 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 172.1182 1304.8062 2931.9035 535.7370 -36.4096 -1580.6792 0.0000 7597.3263 0.0000 10924.8022 0.0000 10924.8022 10924.8022 0.0000 LINE MINIMIZER BRACKET: DX 0.000365517 0.00313287 DU -2.89957 213.317 DUDX -15888.6 22.5032 136010 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 171.9942 1304.7584 2931.9132 535.7546 -36.4092 -1580.4652 0.0000 7597.2846 0.0000 10924.8305 0.0000 10924.8305 10924.8305 0.0000 LINE MINIMIZER BRACKET: DX 3.65517e-05 0.00313287 DU -0.028242 213.317 DUDX -1568.44 22.5032 136010 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 172.1052 1304.8010 2931.9031 535.7386 -36.4096 -1580.6579 0.0000 7597.3222 0.0000 10924.8025 0.0000 10924.8025 10924.8025 0.0000 LINE MINIMIZER BRACKET: DX 3.65517e-06 0.00313287 DU -0.00020853 213.317 DUDX -136.589 22.5032 136010 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 172.1163 1304.8054 2931.9034 535.7372 -36.4096 -1580.6762 0.0000 7597.3257 0.0000 10924.8022 0.0000 10924.8022 10924.8022 0.0000 LINE MINIMIZER BRACKET: DX 3.13821e-06 5.16965e-07 DU -0.000209541 1.01127e-06 DUDX -136.589 0.00221557 22.5032 LINE MINIMIZER REDUCING GRADIENT FROM 12108.6 TO 12.1086 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 237.2608 1343.0956 3054.6572 548.1971 -36.5096 -1596.3950 0.0000 7600.9585 0.0000 11151.2645 0.0000 11151.2645 11151.2645 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00426233 DU 0 226.462 DUDX -12108.6 -12108.6 118135 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 172.5371 1304.3859 2931.3611 535.5405 -36.4201 -1582.6583 0.0000 7597.6831 0.0000 10922.4293 0.0000 10922.4293 10922.4293 0.0000 LINE MINIMIZER BRACKET: DX 0.000426233 0.0038361 DU -2.37298 228.835 DUDX -12108.6 972.867 118135 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 172.4340 1304.3853 2931.2865 535.5457 -36.4191 -1582.4642 0.0000 7597.6473 0.0000 10922.4157 0.0000 10922.4157 10922.4157 0.0000 LINE MINIMIZER BRACKET: DX 0.00038361 4.26233e-05 DU -2.38658 0.0136042 DUDX -12108.6 -334.963 972.867 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 172.4591 1304.3846 2931.3029 535.5441 -36.4193 -1582.5140 0.0000 7597.6565 0.0000 10922.4138 0.0000 10922.4138 10922.4138 0.0000 LINE MINIMIZER BRACKET: DX 1.09131e-05 3.17103e-05 DU -0.00183287 0.015437 DUDX -334.963 -0.10464 972.867 LINE MINIMIZER REDUCING GRADIENT FROM 10592.9 TO 10.5929 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 228.3404 1335.7810 3034.8404 551.1612 -36.5166 -1595.0323 0.0000 7600.7937 0.0000 11119.3679 0.0000 11119.3679 11119.3679 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00451169 DU 0 196.954 DUDX -10592.9 -10592.9 97845.5 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: 240 172.4692 1303.6429 2930.6553 535.8808 -36.4295 -1584.0998 0.0000 7597.9648 0.0000 10920.0837 0.0000 10920.0837 10920.0837 0.0000 LINE MINIMIZER BRACKET: DX 0.000451169 0.00406052 DU -2.33008 199.284 DUDX -10592.9 263.491 97845.5 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 172.4125 1303.6782 2930.6099 535.8349 -36.4285 -1583.9446 0.0000 7597.9339 0.0000 10920.0964 0.0000 10920.0964 10920.0964 0.0000 LINE MINIMIZER BRACKET: DX 4.51169e-05 0.00406052 DU -0.0126134 199.284 DUDX -822.074 263.491 97845.5 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 172.4543 1303.6507 2930.6420 535.8694 -36.4292 -1584.0622 0.0000 7597.9573 0.0000 10920.0823 0.0000 10920.0823 10920.0823 0.0000 LINE MINIMIZER BRACKET: DX 3.41716e-05 1.09452e-05 DU -0.0140616 0.00144825 DUDX -822.074 0.1371 263.491 LINE MINIMIZER REDUCING GRADIENT FROM 10127.7 TO 10.1277 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 238.2652 1343.2168 3019.6721 541.4975 -36.4499 -1595.8229 0.0000 7600.5547 0.0000 11110.9335 0.0000 11110.9335 11110.9335 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00438879 DU 0 190.851 DUDX -10127.7 -10127.7 97094.9 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 172.5441 1304.1904 2929.6015 535.3865 -36.4317 -1585.5135 0.0000 7598.2120 0.0000 10917.9893 0.0000 10917.9893 10917.9893 0.0000 LINE MINIMIZER BRACKET: DX 0.000438879 0.00394991 DU -2.09303 192.944 DUDX -10127.7 590.381 97094.9 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 172.4703 1304.1022 2929.6061 535.4243 -36.4315 -1585.3711 0.0000 7598.1865 0.0000 10917.9869 0.0000 10917.9869 10917.9869 0.0000 LINE MINIMIZER BRACKET: DX 0.000394991 4.38879e-05 DU -2.09541 0.0023866 DUDX -10127.7 -481.612 590.381 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 172.5017 1304.1409 2929.6013 535.4070 -36.4316 -1585.4352 0.0000 7598.1979 0.0000 10917.9821 0.0000 10917.9821 10917.9821 0.0000 LINE MINIMIZER BRACKET: DX 1.97176e-05 2.41703e-05 DU -0.00475069 0.00713729 DUDX -481.612 -0.00027791 590.381 LINE MINIMIZER REDUCING GRADIENT FROM 9418.53 TO 9.41853 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 214.9876 1323.8014 3035.9884 547.8082 -36.4478 -1598.0185 0.0000 7600.2998 0.0000 11088.4191 0.0000 11088.4191 11088.4191 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00440845 DU 0 170.437 DUDX -9418.53 -9418.53 86585.8 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 172.9457 1303.9901 2928.4293 535.5364 -36.4336 -1586.9167 0.0000 7598.4033 0.0000 10915.9546 0.0000 10915.9546 10915.9546 0.0000 LINE MINIMIZER BRACKET: DX 0.000440845 0.0039676 DU -2.02756 172.465 DUDX -9418.53 219.201 86585.8 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 172.8633 1303.9840 2928.4278 535.5123 -36.4334 -1586.7708 0.0000 7598.3827 0.0000 10915.9661 0.0000 10915.9661 10915.9661 0.0000 LINE MINIMIZER BRACKET: DX 4.40845e-05 0.0039676 DU -0.0115616 172.465 DUDX -744.333 219.201 86585.8 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: 250 172.9262 1303.9883 2928.4266 535.5307 -36.4335 -1586.8835 0.0000 7598.3987 0.0000 10915.9535 0.0000 10915.9535 10915.9535 0.0000 LINE MINIMIZER BRACKET: DX 3.4049e-05 1.00355e-05 DU -0.0126607 0.00109918 DUDX -744.333 -0.134556 219.201 LINE MINIMIZER REDUCING GRADIENT FROM 13978.1 TO 13.9781 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 188.2954 1311.6878 2934.5586 534.2863 -36.4616 -1597.6024 0.0000 7600.2064 0.0000 10934.9705 0.0000 10934.9705 10934.9705 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00285666 DU 0 19.017 DUDX -13978.1 -13978.1 27339.3 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 174.1978 1303.8581 2925.0588 534.4342 -36.4440 -1590.9195 0.0000 7599.0002 0.0000 10909.1855 0.0000 10909.1855 10909.1855 0.0000 LINE MINIMIZER BRACKET: DX 0.000967538 0.00188912 DU -6.76795 25.785 DUDX -13978.1 -11.2405 27339.3 LINE MINIMIZER REDUCING GRADIENT FROM 36010.8 TO 36.0108 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 186.2470 1311.7786 3008.3128 542.1153 -36.4376 -1600.9785 0.0000 7600.7088 0.0000 11011.7463 0.0000 11011.7463 11011.7463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187831 DU 0 102.561 DUDX -36010.8 -36010.8 144874 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 173.0886 1303.0490 2922.4382 534.2805 -36.4433 -1593.2634 0.0000 7599.3312 0.0000 10902.4809 0.0000 10902.4809 10902.4809 0.0000 LINE MINIMIZER BRACKET: DX 0.000373232 0.00150508 DU -6.70467 109.265 DUDX -36010.8 77.6933 144874 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 173.1217 1303.0768 2922.2706 534.2583 -36.4434 -1593.0367 0.0000 7599.2980 0.0000 10902.5453 0.0000 10902.5453 10902.5453 0.0000 LINE MINIMIZER BRACKET: DX 3.73232e-05 0.00150508 DU -0.0644334 109.265 DUDX -3529.62 77.6933 144874 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 173.0911 1303.0513 2922.4172 534.2779 -36.4433 -1593.2408 0.0000 7599.3280 0.0000 10902.4813 0.0000 10902.4813 10902.4813 0.0000 LINE MINIMIZER BRACKET: DX 3.73232e-06 0.00150508 DU -0.000427583 109.265 DUDX -283.021 77.6933 144874 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 173.0891 1303.0495 2922.4339 534.2799 -36.4433 -1593.2588 0.0000 7599.3306 0.0000 10902.4808 0.0000 10902.4808 10902.4808 0.0000 LINE MINIMIZER BRACKET: DX 2.97818e-06 7.54141e-07 DU -0.000449611 2.20279e-05 DUDX -283.021 4.80861 77.6933 LINE MINIMIZER REDUCING GRADIENT FROM 30408 TO 30.408 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 202.7551 1311.6003 3000.7698 539.2513 -36.4991 -1599.4455 0.0000 7600.9719 0.0000 11019.4038 0.0000 11019.4038 11019.4038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219111 DU 0 116.923 DUDX -30408 -30408 136915 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 172.1729 1301.7116 2920.3114 533.7862 -36.4541 -1594.7051 0.0000 7599.6202 0.0000 10896.4430 0.0000 10896.4430 10896.4430 0.0000 LINE MINIMIZER BRACKET: DX 0.000397677 0.00179343 DU -6.03779 122.961 DUDX -30408 41.6353 136915 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: 260 172.1390 1301.7877 2920.1964 533.8076 -36.4530 -1594.5670 0.0000 7599.5911 0.0000 10896.5019 0.0000 10896.5019 10896.5019 0.0000 LINE MINIMIZER BRACKET: DX 3.97677e-05 0.00179343 DU -0.0588796 122.961 DUDX -3002.88 41.6353 136915 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 172.1683 1301.7186 2920.2966 533.7880 -36.4540 -1594.6914 0.0000 7599.6173 0.0000 10896.4435 0.0000 10896.4435 10896.4435 0.0000 LINE MINIMIZER BRACKET: DX 3.97677e-06 0.00179343 DU -0.00043878 122.961 DUDX -262.808 41.6353 136915 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 172.1723 1301.7125 2920.3093 533.7864 -36.4541 -1594.7033 0.0000 7599.6198 0.0000 10896.4430 0.0000 10896.4430 10896.4430 0.0000 LINE MINIMIZER BRACKET: DX 3.43201e-06 5.44756e-07 DU -0.000455006 1.62266e-05 DUDX -262.808 -0.0685294 41.6353 LINE MINIMIZER REDUCING GRADIENT FROM 27329.5 TO 27.3295 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 196.5976 1308.7469 3001.6367 539.6723 -36.5005 -1603.1376 0.0000 7601.1306 0.0000 11008.1460 0.0000 11008.1460 11008.1460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023927 DU 0 111.703 DUDX -27329.5 -27329.5 120332 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 172.0298 1300.2316 2918.0314 533.3119 -36.4634 -1596.6082 0.0000 7599.8901 0.0000 10890.4233 0.0000 10890.4233 10890.4233 0.0000 LINE MINIMIZER BRACKET: DX 0.000441749 0.00195096 DU -6.01969 117.723 DUDX -27329.5 74.3411 120332 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 171.9495 1300.3232 2917.9047 533.3275 -36.4625 -1596.4248 0.0000 7599.8629 0.0000 10890.4805 0.0000 10890.4805 10890.4805 0.0000 LINE MINIMIZER BRACKET: DX 4.41749e-05 0.00195096 DU -0.0572228 117.723 DUDX -2665.5 74.3411 120332 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 172.0209 1300.2402 2918.0152 533.3132 -36.4633 -1596.5899 0.0000 7599.8873 0.0000 10890.4236 0.0000 10890.4236 10890.4236 0.0000 LINE MINIMIZER BRACKET: DX 4.41749e-06 0.00195096 DU -0.000265266 117.723 DUDX -199.627 74.3411 120332 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 172.0273 1300.2340 2918.0269 533.3123 -36.4633 -1596.6031 0.0000 7599.8893 0.0000 10890.4233 0.0000 10890.4233 10890.4233 0.0000 LINE MINIMIZER BRACKET: DX 3.19567e-06 1.22182e-06 DU -0.000300854 3.55879e-05 DUDX -199.627 -1.43452 74.3411 LINE MINIMIZER REDUCING GRADIENT FROM 29124.4 TO 29.1244 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 205.8738 1311.4388 2989.0525 535.8586 -36.4886 -1601.7138 0.0000 7601.3116 0.0000 11005.3329 0.0000 11005.3329 11005.3329 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219998 DU 0 114.91 DUDX -29124.4 -29124.4 133131 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 172.6627 1299.0656 2914.8637 532.3212 -36.4685 -1597.8674 0.0000 7600.1352 0.0000 10884.7124 0.0000 10884.7124 10884.7124 0.0000 LINE MINIMIZER BRACKET: DX 0.000393781 0.0018062 DU -5.71087 120.62 DUDX -29124.4 109.31 133131 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: 270 172.4932 1299.1202 2914.8657 532.3919 -36.4680 -1597.7478 0.0000 7600.1104 0.0000 10884.7656 0.0000 10884.7656 10884.7656 0.0000 LINE MINIMIZER BRACKET: DX 3.93781e-05 0.0018062 DU -0.0531825 120.62 DUDX -2811.23 109.31 133131 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 172.6447 1299.0704 2914.8608 532.3280 -36.4685 -1597.8555 0.0000 7600.1327 0.0000 10884.7125 0.0000 10884.7125 10884.7125 0.0000 LINE MINIMIZER BRACKET: DX 3.93781e-06 0.0018062 DU -0.000117413 120.62 DUDX -182.711 109.31 133131 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 172.6556 1299.0674 2914.8625 532.3238 -36.4685 -1597.8627 0.0000 7600.1342 0.0000 10884.7123 0.0000 10884.7123 10884.7123 0.0000 LINE MINIMIZER BRACKET: DX 2.39087e-06 1.54694e-06 DU -0.000201792 8.4379e-05 DUDX -182.711 -5.40766 109.31 LINE MINIMIZER REDUCING GRADIENT FROM 23039.5 TO 23.0395 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 199.7033 1302.5921 3016.8984 543.3072 -36.4735 -1602.9420 0.0000 7601.4849 0.0000 11024.5704 0.0000 11024.5704 11024.5704 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00271404 DU 0 139.858 DUDX -23039.5 -23039.5 125895 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 172.7262 1297.0946 2912.7725 532.4060 -36.4698 -1598.9798 0.0000 7600.3348 0.0000 10879.8845 0.0000 10879.8845 10879.8845 0.0000 LINE MINIMIZER BRACKET: DX 0.000419268 0.00229478 DU -4.82785 144.686 DUDX -23039.5 15.518 125895 LINE MINIMIZER REDUCING GRADIENT FROM 25558.5 TO 25.5585 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 198.5579 1298.2923 2983.4576 539.8883 -36.4896 -1603.0233 0.0000 7601.5830 0.0000 10982.2663 0.0000 10982.2663 10982.2663 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00241713 DU 0 102.382 DUDX -25558.5 -25558.5 110074 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 172.4816 1294.3425 2910.8897 532.4024 -36.4743 -1600.1206 0.0000 7600.5602 0.0000 10874.0816 0.0000 10874.0816 10874.0816 0.0000 LINE MINIMIZER BRACKET: DX 0.000454817 0.00196231 DU -5.80292 108.185 DUDX -25558.5 40.6647 110074 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 172.4004 1294.5558 2910.7592 532.3734 -36.4739 -1600.0144 0.0000 7600.5375 0.0000 10874.1379 0.0000 10874.1379 10874.1379 0.0000 LINE MINIMIZER BRACKET: DX 4.54817e-05 0.00196231 DU -0.0563839 108.185 DUDX -2518.86 40.6647 110074 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 172.4724 1294.3632 2910.8735 532.3992 -36.4743 -1600.1101 0.0000 7600.5580 0.0000 10874.0820 0.0000 10874.0820 10874.0820 0.0000 LINE MINIMIZER BRACKET: DX 4.54817e-06 0.00196231 DU -0.000410704 108.185 DUDX -215.277 40.6647 110074 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 172.4802 1294.3457 2910.8871 532.4019 -36.4743 -1600.1190 0.0000 7600.5599 0.0000 10874.0816 0.0000 10874.0816 10874.0816 0.0000 LINE MINIMIZER BRACKET: DX 7.06102e-07 0.00196231 DU -3.46926e-06 108.185 DUDX 0.929992 40.6647 110074 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: 280 172.4816 1294.3425 2910.8897 532.4024 -36.4743 -1600.1206 0.0000 7600.5602 0.0000 10874.0816 0.0000 10874.0816 10874.0816 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 25274.4 TO 25.2744 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 194.3360 1309.2373 2984.7026 535.6240 -36.5012 -1603.9643 0.0000 7601.7859 0.0000 10985.2204 0.0000 10985.2204 10985.2204 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024535 DU 0 111.139 DUDX -25274.4 -25274.4 115916 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 171.9003 1294.0692 2907.9264 531.5365 -36.4800 -1601.2043 0.0000 7600.7698 0.0000 10868.5180 0.0000 10868.5180 10868.5180 0.0000 LINE MINIMIZER BRACKET: DX 0.000439342 0.00201416 DU -5.56358 116.702 DUDX -25274.4 -39.5266 115916 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 172.2857 1294.3724 2908.9279 531.3498 -36.4825 -1601.6436 0.0000 7600.8674 0.0000 10869.6770 0.0000 10869.6770 10869.6770 0.0000 LINE MINIMIZER BRACKET: DX 0.000439342 0.000201416 DU -5.56358 1.15903 DUDX -25274.4 -39.5266 11549.8 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 171.9204 1294.0874 2907.9597 531.5119 -36.4802 -1601.2499 0.0000 7600.7796 0.0000 10868.5288 0.0000 10868.5288 10868.5288 0.0000 LINE MINIMIZER BRACKET: DX 0.000439342 2.01416e-05 DU -5.56358 0.0108747 DUDX -25274.4 -39.5266 1119 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 171.9022 1294.0709 2907.9291 531.5340 -36.4800 -1601.2089 0.0000 7600.7708 0.0000 10868.5180 0.0000 10868.5180 10868.5180 0.0000 LINE MINIMIZER BRACKET: DX 0.000439342 2.01416e-06 DU -5.56358 5.42511e-05 DUDX -25274.4 -39.5266 76.3214 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 171.9009 1294.0697 2907.9272 531.5357 -36.4800 -1601.2057 0.0000 7600.7701 0.0000 10868.5180 0.0000 10868.5180 10868.5180 0.0000 LINE MINIMIZER BRACKET: DX 5.98941e-07 1.41522e-06 DU -1.50405e-05 6.92917e-05 DUDX -39.5266 -5.0776 76.3214 LINE MINIMIZER REDUCING GRADIENT FROM 24515.8 TO 24.5158 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 200.6492 1299.7449 3003.8988 544.3305 -36.5800 -1604.8720 0.0000 7601.9970 0.0000 11009.1683 0.0000 11009.1683 11009.1683 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00255382 DU 0 140.65 DUDX -24515.8 -24515.8 133580 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 171.7006 1291.9881 2905.7135 532.0367 -36.4962 -1602.1422 0.0000 7600.9496 0.0000 10863.7502 0.0000 10863.7502 10863.7502 0.0000 LINE MINIMIZER BRACKET: DX 0.00039332 0.0021605 DU -4.76779 145.418 DUDX -24515.8 251.458 133580 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 171.6451 1292.1479 2905.6510 531.9625 -36.4946 -1602.0546 0.0000 7600.9316 0.0000 10863.7889 0.0000 10863.7889 10863.7889 0.0000 LINE MINIMIZER BRACKET: DX 3.9332e-05 0.0021605 DU -0.0387081 145.418 DUDX -2219.45 251.458 133580 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: 290 171.6942 1292.0038 2905.7043 532.0289 -36.4961 -1602.1333 0.0000 7600.9478 0.0000 10863.7497 0.0000 10863.7497 10863.7497 0.0000 LINE MINIMIZER BRACKET: DX 3.53297e-05 4.00225e-06 DU -0.0392179 0.000509818 DUDX -2219.45 0.0942605 251.458 LINE MINIMIZER REDUCING GRADIENT FROM 21885 TO 21.885 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 202.5424 1297.7707 3011.7516 536.2557 -36.5721 -1603.7365 0.0000 7602.1770 0.0000 11010.1888 0.0000 11010.1888 11010.1888 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00278236 DU 0 146.439 DUDX -21885 -21885 126898 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 171.5835 1290.2804 2904.4461 531.0902 -36.5080 -1602.7307 0.0000 7601.1192 0.0000 10859.2807 0.0000 10859.2807 10859.2807 0.0000 LINE MINIMIZER BRACKET: DX 0.000408583 0.00237378 DU -4.469 150.908 DUDX -21885 15.9678 126898 LINE MINIMIZER REDUCING GRADIENT FROM 20504.6 TO 20.5046 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 205.9672 1289.3537 2993.1447 550.0789 -36.5413 -1606.5634 0.0000 7602.2976 0.0000 10997.7375 0.0000 10997.7375 10997.7375 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028726 DU 0 138.457 DUDX -20504.6 -20504.6 116386 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 171.6703 1287.4125 2902.2467 532.4677 -36.5138 -1603.6581 0.0000 7601.2858 0.0000 10854.9111 0.0000 10854.9111 10854.9111 0.0000 LINE MINIMIZER BRACKET: DX 0.000428663 0.00244393 DU -4.36958 142.826 DUDX -20504.6 110.144 116386 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 171.5822 1287.6563 2902.2204 532.3069 -36.5133 -1603.5710 0.0000 7601.2690 0.0000 10854.9505 0.0000 10854.9505 10854.9505 0.0000 LINE MINIMIZER BRACKET: DX 4.28663e-05 0.00244393 DU -0.0394045 142.826 DUDX -1949.16 110.144 116386 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 171.6607 1287.4365 2902.2416 532.4513 -36.5138 -1603.6495 0.0000 7601.2841 0.0000 10854.9110 0.0000 10854.9110 10854.9110 0.0000 LINE MINIMIZER BRACKET: DX 3.85797e-05 4.28663e-06 DU -0.0394474 4.29124e-05 DUDX -1949.16 -95.7602 110.144 LINE MINIMIZER REDUCING GRADIENT FROM 18952.3 TO 18.9523 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 187.6620 1300.7430 3004.0265 536.0696 -36.6060 -1604.0705 0.0000 7602.5839 0.0000 10990.4085 0.0000 10990.4085 10990.4085 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00300456 DU 0 135.497 DUDX -18952.3 -18952.3 109066 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 170.6053 1286.9871 2900.7656 531.4776 -36.5283 -1604.0777 0.0000 7601.4673 0.0000 10850.6968 0.0000 10850.6968 10850.6968 0.0000 LINE MINIMIZER BRACKET: DX 0.000444524 0.00256003 DU -4.2142 139.712 DUDX -18952.3 -3.81726 109066 LINE MINIMIZER REDUCING GRADIENT FROM 22354.5 TO 22.3545 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 185.6634 1298.6580 2958.4388 538.0606 -36.5978 -1605.4060 0.0000 7602.7273 0.0000 10941.5443 0.0000 10941.5443 10941.5443 0.0000 LDB: ============= START OF LOAD BALANCING ============== 6.22443 LDB: ============== END OF LOAD BALANCING =============== 6.22445 LDB: =============== DONE WITH MIGRATION ================ 6.22455 LINE MINIMIZER BRACKET: DX 0 0.00245797 DU 0 90.8475 DUDX -22354.5 -22354.5 96218.6 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 0.0203141 s/step 0.235117 days/ns 88.7305 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 168.7114 1286.2083 2898.7479 531.4430 -36.5425 -1604.7388 0.0000 7601.6943 0.0000 10845.5237 0.0000 10845.5237 10845.5237 0.0000 LINE MINIMIZER BRACKET: DX 0.000463176 0.00199479 DU -5.17317 96.0206 DUDX -22354.5 15.1392 96218.6 LINE MINIMIZER REDUCING GRADIENT FROM 20528.5 TO 20.5285 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 190.2190 1299.0876 2998.8427 536.8232 -36.5898 -1603.0212 0.0000 7603.0602 0.0000 10988.4217 0.0000 10988.4217 10988.4217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00258009 DU 0 142.898 DUDX -20528.5 -20528.5 130990 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 168.0955 1285.6606 2896.9110 530.7804 -36.5496 -1604.8160 0.0000 7601.8711 0.0000 10841.9530 0.0000 10841.9530 10841.9530 0.0000 LINE MINIMIZER BRACKET: DX 0.000348854 0.00223124 DU -3.5707 146.469 DUDX -20528.5 54.6012 130990 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 168.1076 1285.6831 2896.8773 530.8271 -36.5489 -1604.8126 0.0000 7601.8533 0.0000 10841.9869 0.0000 10841.9869 10841.9869 0.0000 LINE MINIMIZER BRACKET: DX 3.48854e-05 0.00223124 DU -0.0339857 146.469 DUDX -2002.88 54.6012 130990 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 168.0963 1285.6625 2896.9054 530.7849 -36.5496 -1604.8157 0.0000 7601.8693 0.0000 10841.9531 0.0000 10841.9531 10841.9531 0.0000 LINE MINIMIZER BRACKET: DX 3.48854e-06 0.00223124 DU -0.000156694 146.469 DUDX -151.138 54.6012 130990 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 168.0957 1285.6611 2896.9094 530.7816 -36.5496 -1604.8159 0.0000 7601.8706 0.0000 10841.9529 0.0000 10841.9529 10841.9529 0.0000 LINE MINIMIZER BRACKET: DX 2.53154e-06 9.57006e-07 DU -0.00017971 2.30158e-05 DUDX -151.138 -1.83874 54.6012 LINE MINIMIZER REDUCING GRADIENT FROM 14176.9 TO 14.1769 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 198.9539 1285.4972 3009.2852 549.2172 -36.5832 -1609.6014 0.0000 7603.1893 0.0000 10999.9581 0.0000 10999.9581 10999.9581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00355737 DU 0 158.005 DUDX -14176.9 -14176.9 102745 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 167.9751 1283.5551 2895.9055 531.6815 -36.5543 -1605.6740 0.0000 7602.0230 0.0000 10838.9119 0.0000 10838.9119 10838.9119 0.0000 LINE MINIMIZER BRACKET: DX 0.000430361 0.00312701 DU -3.04107 161.046 DUDX -14176.9 42.1525 102745 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 167.9393 1283.7398 2895.8243 531.5750 -36.5539 -1605.5916 0.0000 7602.0076 0.0000 10838.9406 0.0000 10838.9406 10838.9406 0.0000 LINE MINIMIZER BRACKET: DX 4.30361e-05 0.00312701 DU -0.0287383 161.046 DUDX -1379.19 42.1525 102745 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 167.9711 1283.5733 2895.8956 531.6707 -36.5543 -1605.6658 0.0000 7602.0214 0.0000 10838.9120 0.0000 10838.9120 10838.9120 0.0000 LINE MINIMIZER BRACKET: DX 4.30361e-06 0.00312701 DU -0.000122699 161.046 DUDX -99.975 42.1525 102745 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: 310 167.9739 1283.5605 2895.9025 531.6783 -36.5543 -1605.6716 0.0000 7602.0225 0.0000 10838.9118 0.0000 10838.9118 10838.9118 0.0000 LINE MINIMIZER BRACKET: DX 3.02e-06 1.28361e-06 DU -0.000154542 3.18435e-05 DUDX -99.975 -0.23878 42.1525 LINE MINIMIZER REDUCING GRADIENT FROM 15058 TO 15.058 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 199.1839 1291.5828 2974.6176 532.1626 -36.6002 -1606.5575 0.0000 7603.3730 0.0000 10957.7622 0.0000 10957.7622 10957.7622 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00320413 DU 0 118.85 DUDX -15058 -15058 89169.3 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 168.2562 1282.2762 2894.7840 530.5843 -36.5617 -1606.1165 0.0000 7602.2095 0.0000 10835.4321 0.0000 10835.4321 10835.4321 0.0000 LINE MINIMIZER BRACKET: DX 0.000462579 0.00274155 DU -3.47977 122.33 DUDX -15058 12.586 89169.3 LINE MINIMIZER REDUCING GRADIENT FROM 15510.6 TO 15.5106 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 188.1638 1286.1806 2980.2481 546.0459 -36.5793 -1611.5900 0.0000 7603.5019 0.0000 10955.9710 0.0000 10955.9710 10955.9710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00298703 DU 0 120.539 DUDX -15510.6 -15510.6 95936.8 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 168.0174 1280.5693 2893.5710 531.4257 -36.5647 -1607.1708 0.0000 7602.3811 0.0000 10832.2291 0.0000 10832.2291 10832.2291 0.0000 LINE MINIMIZER BRACKET: DX 0.000414668 0.00257236 DU -3.20296 123.742 DUDX -15510.6 57.9852 95936.8 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 167.9978 1280.7074 2893.5013 531.3226 -36.5644 -1607.0696 0.0000 7602.3638 0.0000 10832.2590 0.0000 10832.2590 10832.2590 0.0000 LINE MINIMIZER BRACKET: DX 4.14668e-05 0.00257236 DU -0.0298555 123.742 DUDX -1497.68 57.9852 95936.8 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 168.0150 1280.5828 2893.5622 531.4152 -36.5647 -1607.1607 0.0000 7602.3794 0.0000 10832.2292 0.0000 10832.2292 10832.2292 0.0000 LINE MINIMIZER BRACKET: DX 4.14668e-06 0.00257236 DU -9.02703e-05 123.742 DUDX -97.569 57.9852 95936.8 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 168.0166 1280.5742 2893.5678 531.4219 -36.5647 -1607.1671 0.0000 7602.3805 0.0000 10832.2290 0.0000 10832.2290 10832.2290 0.0000 LINE MINIMIZER BRACKET: DX 2.63927e-06 1.50742e-06 DU -0.000140543 5.02724e-05 DUDX -97.569 1.43796 57.9852 LINE MINIMIZER REDUCING GRADIENT FROM 13811.2 TO 13.8112 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 193.0274 1301.0703 2971.8875 530.9614 -36.6282 -1606.0813 0.0000 7603.8112 0.0000 10958.0483 0.0000 10958.0483 10958.0483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00322613 DU 0 125.819 DUDX -13811.2 -13811.2 91907.8 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 167.2694 1280.8999 2892.2428 530.2091 -36.5736 -1607.2990 0.0000 7602.5603 0.0000 10829.3088 0.0000 10829.3088 10829.3088 0.0000 LINE MINIMIZER BRACKET: DX 0.000421849 0.00280428 DU -2.92027 128.74 DUDX -13811.2 -29.8012 91907.8 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: 320 167.4385 1281.5081 2893.2849 529.5946 -36.5795 -1607.3412 0.0000 7602.6810 0.0000 10830.5864 0.0000 10830.5864 10830.5864 0.0000 LINE MINIMIZER BRACKET: DX 0.000421849 0.000280428 DU -2.92027 1.27766 DUDX -13811.2 -29.8012 9143.04 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 167.2624 1280.9466 2892.2779 530.1407 -36.5742 -1607.3049 0.0000 7602.5723 0.0000 10829.3208 0.0000 10829.3208 10829.3208 0.0000 LINE MINIMIZER BRACKET: DX 0.000421849 2.80428e-05 DU -2.92027 0.0119926 DUDX -13811.2 -29.8012 887.156 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 167.2685 1280.9044 2892.2456 530.2022 -36.5737 -1607.2996 0.0000 7602.5615 0.0000 10829.3088 0.0000 10829.3088 10829.3088 0.0000 LINE MINIMIZER BRACKET: DX 0.000421849 2.80428e-06 DU -2.92027 5.4336e-05 DUDX -13811.2 -29.8012 61.8911 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 167.2691 1280.9013 2892.2436 530.2070 -36.5737 -1607.2992 0.0000 7602.5606 0.0000 10829.3088 0.0000 10829.3088 10829.3088 0.0000 LINE MINIMIZER BRACKET: DX 8.4969e-07 1.95459e-06 DU -2.17189e-06 5.65079e-05 DUDX -29.8012 -2.0187 61.8911 LINE MINIMIZER REDUCING GRADIENT FROM 11405.4 TO 11.4054 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 199.9859 1285.3292 3018.9606 550.8239 -36.6230 -1612.7715 0.0000 7603.9708 0.0000 11009.6759 0.0000 11009.6759 11009.6759 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00374728 DU 0 180.367 DUDX -11405.4 -11405.4 107146 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 167.1950 1279.4950 2891.4569 531.0872 -36.5790 -1608.0700 0.0000 7602.6958 0.0000 10827.2809 0.0000 10827.2809 10827.2809 0.0000 LINE MINIMIZER BRACKET: DX 0.000374728 0.00337255 DU -2.02783 182.395 DUDX -11405.4 579.548 107146 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 167.1692 1279.6172 2891.3993 530.9874 -36.5785 -1607.9951 0.0000 7602.6822 0.0000 10827.2817 0.0000 10827.2817 10827.2817 0.0000 LINE MINIMIZER BRACKET: DX 3.74728e-05 0.00337255 DU -0.000716363 182.395 DUDX -618.095 579.548 107146 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 167.1816 1279.5536 2891.4253 531.0386 -36.5788 -1608.0338 0.0000 7602.6892 0.0000 10827.2757 0.0000 10827.2757 10827.2757 0.0000 LINE MINIMIZER BRACKET: DX 1.93347e-05 1.81381e-05 DU -0.0059902 0.00527383 DUDX -618.095 -0.125562 579.548 LINE MINIMIZER REDUCING GRADIENT FROM 8996.72 TO 8.99672 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 204.4251 1296.1902 3012.4291 530.0740 -36.6940 -1606.7808 0.0000 7604.3245 0.0000 11003.9681 0.0000 11003.9681 11003.9681 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00453234 DU 0 176.692 DUDX -8996.72 -8996.72 87031.6 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 167.2588 1279.1922 2890.9489 529.8300 -36.5907 -1608.1211 0.0000 7602.8470 0.0000 10825.3652 0.0000 10825.3652 10825.3652 0.0000 LINE MINIMIZER BRACKET: DX 0.000453234 0.0040791 DU -1.91051 178.603 DUDX -8996.72 569.519 87031.6 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: 330 167.2147 1279.2081 2890.8713 529.9398 -36.5895 -1608.1145 0.0000 7602.8312 0.0000 10825.3611 0.0000 10825.3611 10825.3611 0.0000 LINE MINIMIZER BRACKET: DX 0.00040791 4.53234e-05 DU -1.91462 0.00411127 DUDX -8996.72 -388.017 569.519 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 167.2316 1279.2011 2890.8994 529.8950 -36.5900 -1608.1172 0.0000 7602.8376 0.0000 10825.3575 0.0000 10825.3575 10825.3575 0.0000 LINE MINIMIZER BRACKET: DX 1.83677e-05 2.69556e-05 DU -0.00356414 0.00767541 DUDX -388.017 0.0110149 569.519 LINE MINIMIZER REDUCING GRADIENT FROM 9484.2 TO 9.4842 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 201.3492 1288.6167 2976.3565 543.0797 -36.6928 -1612.5400 0.0000 7604.5191 0.0000 10964.6884 0.0000 10964.6884 10964.6884 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00413241 DU 0 139.331 DUDX -9484.2 -9484.2 76687.1 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 167.4667 1278.1480 2889.6337 530.3727 -36.6018 -1608.8196 0.0000 7603.0161 0.0000 10823.2159 0.0000 10823.2159 10823.2159 0.0000 LINE MINIMIZER BRACKET: DX 0.00045361 0.0036788 DU -2.14161 141.472 DUDX -9484.2 39.5251 76687.1 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 167.4044 1278.2302 2889.6411 530.3141 -36.6006 -1608.7517 0.0000 7602.9982 0.0000 10823.2357 0.0000 10823.2357 10823.2357 0.0000 LINE MINIMIZER BRACKET: DX 4.5361e-05 0.0036788 DU -0.0197909 141.472 DUDX -912.231 39.5251 76687.1 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 167.4601 1278.1560 2889.6332 530.3667 -36.6017 -1608.8128 0.0000 7603.0143 0.0000 10823.2159 0.0000 10823.2159 10823.2159 0.0000 LINE MINIMIZER BRACKET: DX 4.5361e-06 0.0036788 DU -3.64343e-05 141.472 DUDX -55.6441 39.5251 76687.1 LINE MINIMIZER REDUCING GRADIENT FROM 9255.57 TO 9.25557 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 194.2954 1293.5328 2982.3690 532.2228 -36.6858 -1609.3230 0.0000 7604.8714 0.0000 10961.2826 0.0000 10961.2826 10961.2826 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00410797 DU 0 138.067 DUDX -9255.57 -9255.57 76471.6 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 167.3051 1277.9466 2888.8816 529.5128 -36.6113 -1609.0820 0.0000 7603.2087 0.0000 10821.1616 0.0000 10821.1616 10821.1616 0.0000 LINE MINIMIZER BRACKET: DX 0.000443504 0.00366447 DU -2.05435 140.121 DUDX -9255.57 -7.09495 76471.6 LINE MINIMIZER REDUCING GRADIENT FROM 9142.66 TO 9.14266 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 192.0479 1283.9207 2976.8457 538.0720 -36.6882 -1612.2101 0.0000 7605.1618 0.0000 10947.1499 0.0000 10947.1499 10947.1499 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400514 DU 0 125.988 DUDX -9142.66 -9142.66 71925.8 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 167.0799 1276.9247 2888.4283 529.5227 -36.6206 -1609.6518 0.0000 7603.4223 0.0000 10819.1055 0.0000 10819.1055 10819.1055 0.0000 LINE MINIMIZER BRACKET: DX 0.000450964 0.00355418 DU -2.05604 128.044 DUDX -9142.66 22.8755 71925.8 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: 340 167.0682 1277.0076 2888.3546 529.5108 -36.6196 -1609.5973 0.0000 7603.4009 0.0000 10819.1251 0.0000 10819.1251 10819.1251 0.0000 LINE MINIMIZER BRACKET: DX 4.50964e-05 0.00355418 DU -0.019624 128.044 DUDX -893.312 22.8755 71925.8 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 167.0784 1276.9328 2888.4197 529.5214 -36.6205 -1609.6464 0.0000 7603.4202 0.0000 10819.1056 0.0000 10819.1056 10819.1056 0.0000 LINE MINIMIZER BRACKET: DX 4.50964e-06 0.00355418 DU -9.09809e-05 128.044 DUDX -68.7393 22.8755 71925.8 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 167.0795 1276.9269 2888.4260 529.5223 -36.6205 -1609.6504 0.0000 7603.4218 0.0000 10819.1055 0.0000 10819.1055 10819.1055 0.0000 LINE MINIMIZER BRACKET: DX 3.3115e-06 1.19814e-06 DU -9.89889e-05 8.00793e-06 DUDX -68.7393 -1.46494 22.8755 LINE MINIMIZER REDUCING GRADIENT FROM 9984.45 TO 9.98445 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 191.3069 1288.7883 2954.6464 533.7726 -36.6902 -1614.7015 0.0000 7605.4954 0.0000 10922.6179 0.0000 10922.6179 10922.6179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00356655 DU 0 103.512 DUDX -9984.45 -9984.45 68067.5 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 167.2571 1276.6369 2887.3260 529.0823 -36.6301 -1610.5294 0.0000 7603.6802 0.0000 10816.8230 0.0000 10816.8230 10816.8230 0.0000 LINE MINIMIZER BRACKET: DX 0.000456452 0.0031101 DU -2.2825 105.795 DUDX -9984.45 -14.2677 68067.5 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 167.8683 1276.7432 2888.1850 528.9479 -36.6366 -1611.0893 0.0000 7603.8574 0.0000 10817.8759 0.0000 10817.8759 10817.8759 0.0000 LINE MINIMIZER BRACKET: DX 0.000456452 0.00031101 DU -2.2825 1.05288 DUDX -9984.45 -14.2677 6785.55 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 167.3004 1276.6365 2887.3532 529.0628 -36.6308 -1610.5868 0.0000 7603.6979 0.0000 10816.8331 0.0000 10816.8331 10816.8331 0.0000 LINE MINIMIZER BRACKET: DX 0.000456452 3.1101e-05 DU -2.2825 0.0101356 DUDX -9984.45 -14.2677 665.541 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 167.2613 1276.6368 2887.3282 529.0803 -36.6302 -1610.5352 0.0000 7603.6819 0.0000 10816.8231 0.0000 10816.8231 10816.8231 0.0000 LINE MINIMIZER BRACKET: DX 0.000456452 3.1101e-06 DU -2.2825 5.16118e-05 DUDX -9984.45 -14.2677 53.7113 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 167.2581 1276.6369 2887.3265 529.0818 -36.6302 -1610.5307 0.0000 7603.6806 0.0000 10816.8230 0.0000 10816.8230 10816.8230 0.0000 LINE MINIMIZER BRACKET: DX 7.18897e-07 2.39121e-06 DU -2.14081e-05 7.30199e-05 DUDX -14.2677 1.4455 53.7113 LINE MINIMIZER REDUCING GRADIENT FROM 9895.85 TO 9.89585 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 191.2963 1281.1836 2959.4448 537.1914 -36.6824 -1616.8991 0.0000 7605.8258 0.0000 10921.3604 0.0000 10921.3604 10921.3604 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00350898 DU 0 104.537 DUDX -9895.85 -9895.85 69212.9 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: 350 167.5934 1275.6601 2886.4410 529.2204 -36.6373 -1611.5482 0.0000 7603.9411 0.0000 10814.6705 0.0000 10814.6705 10814.6705 0.0000 LINE MINIMIZER BRACKET: DX 0.000437474 0.0030715 DU -2.15244 106.69 DUDX -9895.85 51.9762 69212.9 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 167.5258 1275.7380 2886.4017 529.1954 -36.6366 -1611.4493 0.0000 7603.9150 0.0000 10814.6900 0.0000 10814.6900 10814.6900 0.0000 LINE MINIMIZER BRACKET: DX 4.37474e-05 0.0030715 DU -0.0194723 106.69 DUDX -941.828 51.9762 69212.9 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 167.5863 1275.6677 2886.4358 529.2178 -36.6373 -1611.5383 0.0000 7603.9385 0.0000 10814.6705 0.0000 10814.6705 10814.6705 0.0000 LINE MINIMIZER BRACKET: DX 3.93727e-05 4.37474e-06 DU -0.0194778 5.53429e-06 DUDX -941.828 -47.3938 51.9762 LINE MINIMIZER REDUCING GRADIENT FROM 11045.3 TO 11.0453 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 191.3379 1286.0711 2947.7932 530.2509 -36.7197 -1616.7249 0.0000 7606.2037 0.0000 10908.2123 0.0000 10908.2123 10908.2123 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00309591 DU 0 93.5417 DUDX -11045.3 -11045.3 71435 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 167.8447 1275.3594 2885.5320 528.5117 -36.6490 -1612.4523 0.0000 7604.2345 0.0000 10812.3809 0.0000 10812.3809 10812.3809 0.0000 LINE MINIMIZER BRACKET: DX 0.00041439 0.00268152 DU -2.28963 95.8314 DUDX -11045.3 -2.98913 71435 LINE MINIMIZER REDUCING GRADIENT FROM 9848.47 TO 9.84847 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 185.8677 1282.7634 2950.9863 534.9769 -36.7663 -1619.1661 0.0000 7606.5678 0.0000 10905.2298 0.0000 10905.2298 10905.2298 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00338872 DU 0 92.8489 DUDX -9848.47 -9848.47 64536.6 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 167.8520 1274.8017 2884.7277 528.4832 -36.6653 -1613.5550 0.0000 7604.5357 0.0000 10810.1801 0.0000 10810.1801 10810.1801 0.0000 LINE MINIMIZER BRACKET: DX 0.000447994 0.00294072 DU -2.20081 95.0497 DUDX -9848.47 21.7853 64536.6 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 167.8188 1274.8365 2884.6779 528.4739 -36.6637 -1613.4477 0.0000 7604.5055 0.0000 10810.2012 0.0000 10810.2012 10810.2012 0.0000 LINE MINIMIZER BRACKET: DX 4.47994e-05 0.00294072 DU -0.0211321 95.0497 DUDX -964.804 21.7853 64536.6 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 167.8484 1274.8050 2884.7215 528.4821 -36.6651 -1613.5443 0.0000 7604.5327 0.0000 10810.1802 0.0000 10810.1802 10810.1802 0.0000 LINE MINIMIZER BRACKET: DX 4.47994e-06 0.00294072 DU -0.000142336 95.0497 DUDX -76.869 21.7853 64536.6 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 167.8513 1274.8024 2884.7264 528.4830 -36.6653 -1613.5528 0.0000 7604.5351 0.0000 10810.1801 0.0000 10810.1801 10810.1801 0.0000 LINE MINIMIZER BRACKET: DX 9.11147e-07 0.00294072 DU -9.76514e-07 95.0497 DUDX 1.72072 21.7853 64536.6 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: 360 167.8520 1274.8017 2884.7277 528.4832 -36.6653 -1613.5550 0.0000 7604.5357 0.0000 10810.1801 0.0000 10810.1801 10810.1801 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 10833 TO 10.833 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 189.1719 1285.0982 2939.1792 531.0818 -36.7689 -1620.3086 0.0000 7606.9468 0.0000 10894.4004 0.0000 10894.4004 10894.4004 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00302306 DU 0 84.2203 DUDX -10833 -10833 66567.3 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 167.8540 1274.5410 2883.9368 528.0797 -36.6806 -1614.7103 0.0000 7604.8656 0.0000 10807.8862 0.0000 10807.8862 10807.8862 0.0000 LINE MINIMIZER BRACKET: DX 0.000423197 0.00259986 DU -2.29385 86.5141 DUDX -10833 -6.44684 66567.3 LINE MINIMIZER REDUCING GRADIENT FROM 9160.95 TO 9.16095 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 189.7632 1282.6906 2954.3861 536.7402 -36.7731 -1622.0388 0.0000 7607.2676 0.0000 10912.0357 0.0000 10912.0357 10912.0357 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00352032 DU 0 104.149 DUDX -9160.95 -9160.95 68240.7 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 168.1018 1274.0198 2882.9814 528.1997 -36.6922 -1615.7695 0.0000 7605.1428 0.0000 10805.9837 0.0000 10805.9837 10805.9837 0.0000 LINE MINIMIZER BRACKET: DX 0.000416164 0.00310416 DU -1.90254 106.052 DUDX -9160.95 16.6975 68240.7 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 168.0488 1274.0540 2882.9645 528.1768 -36.6910 -1615.6659 0.0000 7605.1150 0.0000 10806.0021 0.0000 10806.0021 10806.0021 0.0000 LINE MINIMIZER BRACKET: DX 4.16164e-05 0.00310416 DU -0.0184027 106.052 DUDX -900.773 16.6975 68240.7 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 168.0962 1274.0230 2882.9786 528.1973 -36.6921 -1615.7592 0.0000 7605.1400 0.0000 10805.9838 0.0000 10805.9838 10805.9838 0.0000 LINE MINIMIZER BRACKET: DX 4.16164e-06 0.00310416 DU -0.000120798 106.052 DUDX -75.0465 16.6975 68240.7 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 168.1007 1274.0203 2882.9809 528.1993 -36.6922 -1615.7677 0.0000 7605.1423 0.0000 10805.9837 0.0000 10805.9837 10805.9837 0.0000 LINE MINIMIZER BRACKET: DX 3.40176e-06 7.59872e-07 DU -0.000138124 1.7326e-05 DUDX -75.0465 -0.054017 16.6975 LINE MINIMIZER REDUCING GRADIENT FROM 8193.85 TO 8.19385 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 199.5544 1283.2306 2958.6645 535.0446 -36.7872 -1623.3076 0.0000 7607.5554 0.0000 10923.9547 0.0000 10923.9547 10923.9547 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00385576 DU 0 117.971 DUDX -8193.85 -8193.85 69302.8 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 168.4806 1273.5072 2882.2554 528.1179 -36.7028 -1616.7323 0.0000 7605.3909 0.0000 10804.3169 0.0000 10804.3169 10804.3169 0.0000 LINE MINIMIZER BRACKET: DX 0.000407238 0.00344852 DU -1.66675 119.638 DUDX -8193.85 8.45862 69302.8 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: 370 168.4114 1273.5427 2882.2351 528.1175 -36.7018 -1616.6376 0.0000 7605.3660 0.0000 10804.3333 0.0000 10804.3333 10804.3333 0.0000 LINE MINIMIZER BRACKET: DX 4.07238e-05 0.00344852 DU -0.0163632 119.638 DUDX -811.825 8.45862 69302.8 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 168.4734 1273.5106 2882.2525 528.1178 -36.7027 -1616.7228 0.0000 7605.3884 0.0000 10804.3171 0.0000 10804.3171 10804.3171 0.0000 LINE MINIMIZER BRACKET: DX 4.07238e-06 0.00344852 DU -0.00013555 119.638 DUDX -73.5698 8.45862 69302.8 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 168.4799 1273.5075 2882.2551 528.1179 -36.7028 -1616.7313 0.0000 7605.3907 0.0000 10804.3170 0.0000 10804.3170 10804.3170 0.0000 LINE MINIMIZER BRACKET: DX 4.12597e-07 0.00344852 DU -1.53606e-05 119.638 DUDX 0.147802 8.45862 69302.8 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 168.4806 1273.5072 2882.2554 528.1179 -36.7028 -1616.7323 0.0000 7605.3909 0.0000 10804.3169 0.0000 10804.3169 10804.3169 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7411.68 TO 7.41168 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 195.1651 1284.6212 2969.7075 534.7799 -36.7765 -1623.5021 0.0000 7607.7308 0.0000 10931.7259 0.0000 10931.7259 10931.7259 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00416792 DU 0 127.409 DUDX -7411.68 -7411.68 68341.9 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 168.7763 1273.2907 2881.4932 527.9089 -36.7108 -1617.5597 0.0000 7605.6189 0.0000 10802.8175 0.0000 10802.8175 10802.8175 0.0000 LINE MINIMIZER BRACKET: DX 0.000416792 0.00375113 DU -1.49947 128.908 DUDX -7411.68 214.932 68341.9 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 168.7231 1273.2991 2881.4736 527.9210 -36.7100 -1617.4785 0.0000 7605.5960 0.0000 10802.8244 0.0000 10802.8244 10802.8244 0.0000 LINE MINIMIZER BRACKET: DX 4.16792e-05 0.00375113 DU -0.00690309 128.908 DUDX -547.359 214.932 68341.9 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 168.7607 1273.2928 2881.4855 527.9121 -36.7105 -1617.5368 0.0000 7605.6124 0.0000 10802.8162 0.0000 10802.8162 10802.8162 0.0000 LINE MINIMIZER BRACKET: DX 2.99093e-05 1.17699e-05 DU -0.00816122 0.00125813 DUDX -547.359 -0.324001 214.932 LINE MINIMIZER REDUCING GRADIENT FROM 7416.93 TO 7.41693 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 186.5810 1282.3484 2944.4820 533.0495 -36.7858 -1625.1057 0.0000 7607.9323 0.0000 10892.5016 0.0000 10892.5016 10892.5016 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00402427 DU 0 89.6854 DUDX -7416.93 -7416.93 52004.5 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 168.6334 1273.0433 2880.9573 527.7933 -36.7207 -1618.6508 0.0000 7605.8950 0.0000 10800.9508 0.0000 10800.9508 10800.9508 0.0000 LINE MINIMIZER BRACKET: DX 0.000502435 0.00352183 DU -1.86545 91.5508 DUDX -7416.93 -7.46447 52004.5 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: 380 168.9420 1273.1029 2882.0155 527.8392 -36.7277 -1619.4029 0.0000 7606.0943 0.0000 10801.8633 0.0000 10801.8633 10801.8633 0.0000 LINE MINIMIZER BRACKET: DX 0.000502435 0.000352183 DU -1.86545 0.9125 DUDX -7416.93 -7.46447 5190.04 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 168.6495 1273.0405 2881.0101 527.7931 -36.7214 -1618.7271 0.0000 7605.9149 0.0000 10800.9596 0.0000 10800.9596 10800.9596 0.0000 LINE MINIMIZER BRACKET: DX 0.000502435 3.52183e-05 DU -1.86545 0.0088764 DUDX -7416.93 -7.46447 512.163 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 168.6348 1273.0429 2880.9620 527.7932 -36.7207 -1618.6584 0.0000 7605.8970 0.0000 10800.9508 0.0000 10800.9508 10800.9508 0.0000 LINE MINIMIZER BRACKET: DX 0.000502435 3.52183e-06 DU -1.86545 7.67968e-05 DUDX -7416.93 -7.46447 44.497 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 168.6335 1273.0432 2880.9579 527.7933 -36.7207 -1618.6518 0.0000 7605.8953 0.0000 10800.9508 0.0000 10800.9508 10800.9508 0.0000 LINE MINIMIZER BRACKET: DX 4.49065e-07 3.07277e-06 DU -2.38975e-06 7.91865e-05 DUDX -7.46447 -0.838951 44.497 LINE MINIMIZER REDUCING GRADIENT FROM 10244.2 TO 10.2442 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 183.6042 1277.5131 2922.8880 534.4387 -36.8382 -1624.7056 0.0000 7608.1644 0.0000 10865.0646 0.0000 10865.0646 10865.0646 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00281344 DU 0 64.1138 DUDX -10244.2 -10244.2 55794.5 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 168.6240 1272.2994 2879.9464 528.1214 -36.7398 -1619.7724 0.0000 7606.2389 0.0000 10798.7179 0.0000 10798.7179 10798.7179 0.0000 LINE MINIMIZER BRACKET: DX 0.000436258 0.00237718 DU -2.23284 66.3466 DUDX -10244.2 7.32761 55794.5 LINE MINIMIZER REDUCING GRADIENT FROM 10051.3 TO 10.0513 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 181.1888 1279.0757 2921.0922 528.6396 -36.8526 -1624.9994 0.0000 7608.4600 0.0000 10856.6044 0.0000 10856.6044 10856.6044 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00278021 DU 0 57.8864 DUDX -10051.3 -10051.3 51762.7 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 168.7215 1272.1251 2879.0668 527.4860 -36.7591 -1620.7944 0.0000 7606.5922 0.0000 10796.4381 0.0000 10796.4381 10796.4381 0.0000 LINE MINIMIZER BRACKET: DX 0.000452587 0.00232762 DU -2.2798 60.1662 DUDX -10051.3 -20.4075 51762.7 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 169.0650 1272.2286 2879.7606 527.2682 -36.7688 -1621.2941 0.0000 7606.7751 0.0000 10797.0344 0.0000 10797.0344 10797.0344 0.0000 LINE MINIMIZER BRACKET: DX 0.000452587 0.000232762 DU -2.2798 0.596331 DUDX -10051.3 -20.4075 5144.87 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 168.7468 1272.1295 2879.1011 527.4609 -36.7601 -1620.8451 0.0000 7606.6104 0.0000 10796.4437 0.0000 10796.4437 10796.4437 0.0000 LINE MINIMIZER BRACKET: DX 0.000452587 2.32762e-05 DU -2.2798 0.00553366 DUDX -10051.3 -20.4075 495.932 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: 390 168.7239 1272.1255 2879.0699 527.4835 -36.7592 -1620.7995 0.0000 7606.5940 0.0000 10796.4381 0.0000 10796.4381 10796.4381 0.0000 LINE MINIMIZER BRACKET: DX 0.000452587 2.32762e-06 DU -2.2798 2.33435e-05 DUDX -10051.3 -20.4075 31.2245 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 10673.9 TO 10.6739 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 272.3486 1308.9604 3900.9738 631.5927 -36.7086 -1621.5962 0.0000 7606.4408 0.0000 12062.0115 0.0000 12062.0115 12062.0115 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00668078 DU 0 1265.57 DUDX -10673.9 -10673.9 381245 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 169.0166 1270.3065 2885.3881 529.9887 -36.7539 -1621.3528 0.0000 7606.5733 0.0000 10803.1664 0.0000 10803.1664 10803.1664 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000668078 DU 0 6.72826 DUDX -10673.9 -10673.9 30753.5 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 168.5869 1271.5428 2878.5562 527.9580 -36.7578 -1620.9519 0.0000 7606.5886 0.0000 10795.5228 0.0000 10795.5228 10795.5228 0.0000 LINE MINIMIZER BRACKET: DX 0.000171873 0.000496205 DU -0.915386 7.64364 DUDX -10673.9 18.7472 30753.5 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 168.5940 1271.5975 2878.5407 527.9053 -36.7580 -1620.9369 0.0000 7606.5891 0.0000 10795.5316 0.0000 10795.5316 10795.5316 0.0000 LINE MINIMIZER BRACKET: DX 1.71873e-05 0.000496205 DU -0.00886248 7.64364 DUDX -1049.56 18.7472 30753.5 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 168.5875 1271.5482 2878.5540 527.9527 -36.7578 -1620.9504 0.0000 7606.5886 0.0000 10795.5228 0.0000 10795.5228 10795.5228 0.0000 LINE MINIMIZER BRACKET: DX 1.71873e-06 0.000496205 DU -5.8462e-05 7.64364 DUDX -88.0736 18.7472 30753.5 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 168.5870 1271.5437 2878.5558 527.9571 -36.7578 -1620.9516 0.0000 7606.5886 0.0000 10795.5228 0.0000 10795.5228 10795.5228 0.0000 LINE MINIMIZER BRACKET: DX 3.05346e-07 0.000496205 DU -2.61177e-06 7.64364 DUDX -0.230241 18.7472 30753.5 LINE MINIMIZER REDUCING GRADIENT FROM 3156.57 TO 3.15657 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 715.0633 1492.1633 3643.6958 588.8172 -36.5431 -1613.6174 0.0000 7606.2980 0.0000 12395.8771 0.0000 12395.8771 12395.8771 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0204063 DU 0 1600.35 DUDX -3156.57 -3156.57 159030 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 172.3593 1273.2367 2884.9548 526.6039 -36.7358 -1621.1236 0.0000 7606.5511 0.0000 10805.8466 0.0000 10805.8466 10805.8466 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00204063 DU 0 10.3238 DUDX -3156.57 -3156.57 13281 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 168.4334 1271.5173 2878.5586 527.5667 -36.7536 -1621.0002 0.0000 7606.5812 0.0000 10794.9035 0.0000 10794.9035 10794.9035 0.0000 LDB: ============= START OF LOAD BALANCING ============== 8.25349 LDB: ============== END OF LOAD BALANCING =============== 8.25353 LDB: =============== DONE WITH MIGRATION ================ 8.25367 LINE MINIMIZER BRACKET: DX 0.000392018 0.00164862 DU -0.619305 10.9431 DUDX -3156.57 -2.58294 13281 LINE MINIMIZER REDUCING GRADIENT FROM 2786.26 TO 2.78626 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 0.0202866 s/step 0.234799 days/ns 88.8633 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 720.5600 1568.9505 3816.3180 640.0113 -36.6768 -1604.8729 0.0000 7606.0731 0.0000 12710.3631 0.0000 12710.3631 12710.3631 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0247905 DU 0 1915.46 DUDX -2786.26 -2786.26 155993 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 173.2838 1271.0264 2885.8177 529.2206 -36.7456 -1621.0085 0.0000 7606.5173 0.0000 10808.1116 0.0000 10808.1116 10808.1116 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247905 DU 0 13.2082 DUDX -2786.26 -2786.26 13434.7 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 168.4696 1270.9563 2878.3949 527.6992 -36.7522 -1621.0271 0.0000 7606.5701 0.0000 10794.3109 0.0000 10794.3109 10794.3109 0.0000 LINE MINIMIZER BRACKET: DX 0.000425631 0.00205342 DU -0.592591 13.8008 DUDX -2786.26 1.62185 13434.7 LINE MINIMIZER REDUCING GRADIENT FROM 2539.69 TO 2.53969 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 554.7882 1568.7706 3878.4427 637.3469 -36.8540 -1599.7781 0.0000 7606.2535 0.0000 12608.9699 0.0000 12608.9699 12608.9699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0250875 DU 0 1814.66 DUDX -2539.69 -2539.69 146132 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 170.8540 1271.8408 2886.7541 528.4466 -36.7624 -1620.7608 0.0000 7606.5224 0.0000 10806.8948 0.0000 10806.8948 10806.8948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250875 DU 0 12.5839 DUDX -2539.69 -2539.69 12572.8 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 168.3060 1270.6570 2878.3490 527.6662 -36.7539 -1621.0108 0.0000 7606.5618 0.0000 10793.7753 0.0000 10793.7753 10793.7753 0.0000 LINE MINIMIZER BRACKET: DX 0.00042163 0.00208712 DU -0.535594 13.1195 DUDX -2539.69 -0.731518 12572.8 LINE MINIMIZER REDUCING GRADIENT FROM 2648.36 TO 2.64836 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 533.6322 1527.9729 3564.7517 600.7148 -36.8050 -1603.7796 0.0000 7606.0170 0.0000 12192.5040 0.0000 12192.5040 12192.5040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.022713 DU 0 1398.73 DUDX -2648.36 -2648.36 124803 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 170.2441 1271.9307 2883.7656 528.0044 -36.7594 -1621.1659 0.0000 7606.4913 0.0000 10802.5107 0.0000 10802.5107 10802.5107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022713 DU 0 8.73548 DUDX -2648.36 -2648.36 10335.8 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 168.0776 1270.4766 2878.2833 527.6089 -36.7550 -1621.0762 0.0000 7606.5472 0.0000 10793.1623 0.0000 10793.1623 10793.1623 0.0000 LINE MINIMIZER BRACKET: DX 0.000463111 0.00180819 DU -0.612928 9.34841 DUDX -2648.36 1.17371 10335.8 LINE MINIMIZER REDUCING GRADIENT FROM 3098.24 TO 3.09824 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 355.6791 1420.0145 3349.7109 581.9293 -36.8230 -1610.4668 0.0000 7605.9747 0.0000 11666.0186 0.0000 11666.0186 11666.0186 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0158521 DU 0 872.856 DUDX -3098.24 -3098.24 112547 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: 410 169.1121 1270.9059 2881.0599 528.1225 -36.7621 -1621.3708 0.0000 7606.4778 0.0000 10797.5454 0.0000 10797.5454 10797.5454 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158521 DU 0 4.38309 DUDX -3098.24 -3098.24 8625.99 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 167.9689 1270.2767 2878.0420 527.6375 -36.7569 -1621.1832 0.0000 7606.5286 0.0000 10792.5136 0.0000 10792.5136 10792.5136 0.0000 LINE MINIMIZER BRACKET: DX 0.000418827 0.00116638 DU -0.648696 5.03178 DUDX -3098.24 0.583936 8625.99 LINE MINIMIZER REDUCING GRADIENT FROM 2946.22 TO 2.94622 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 321.6011 1363.4453 3115.1008 555.5534 -36.8004 -1615.0157 0.0000 7605.9643 0.0000 11309.8488 0.0000 11309.8488 11309.8488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0135977 DU 0 517.335 DUDX -2946.22 -2946.22 78866.8 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 168.9632 1269.8108 2879.0488 528.0177 -36.7617 -1621.4438 0.0000 7606.4632 0.0000 10794.0983 0.0000 10794.0983 10794.0983 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135977 DU 0 1.58464 DUDX -2946.22 -2946.22 5275.99 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 167.9589 1269.8598 2877.8180 527.7120 -36.7586 -1621.2990 0.0000 7606.5049 0.0000 10791.7961 0.0000 10791.7961 10791.7961 0.0000 LINE MINIMIZER BRACKET: DX 0.000487181 0.000872588 DU -0.717573 2.30221 DUDX -2946.22 0.290446 5275.99 LINE MINIMIZER REDUCING GRADIENT FROM 3315.49 TO 3.31549 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 260.2642 1331.4695 3102.4524 556.5931 -36.7899 -1617.8212 0.0000 7606.0969 0.0000 11202.2649 0.0000 11202.2649 11202.2649 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0104084 DU 0 410.469 DUDX -3315.49 -3315.49 82002.9 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 168.3982 1269.5882 2878.3894 528.3963 -36.7621 -1621.6611 0.0000 7606.4565 0.0000 10792.8053 0.0000 10792.8053 10792.8053 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104084 DU 0 1.00924 DUDX -3315.49 -3315.49 5254.7 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 167.8976 1269.5854 2877.4588 527.9185 -36.7600 -1621.4577 0.0000 7606.4860 0.0000 10791.1286 0.0000 10791.1286 10791.1286 0.0000 LINE MINIMIZER BRACKET: DX 0.000402661 0.000638183 DU -0.667502 1.67674 DUDX -3315.49 -0.0106528 5254.7 LINE MINIMIZER REDUCING GRADIENT FROM 3162.03 TO 3.16203 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 238.9730 1316.2058 3006.4523 549.3543 -36.8219 -1620.4743 0.0000 7606.3525 0.0000 11060.0416 0.0000 11060.0416 11060.0416 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00962649 DU 0 268.913 DUDX -3162.03 -3162.03 59025 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 167.7198 1269.4546 2877.5192 528.5980 -36.7667 -1621.9138 0.0000 7606.4660 0.0000 10791.0770 0.0000 10791.0770 10791.0770 0.0000 LINE MINIMIZER BRACKET: DX 0.000962649 0.00866384 DU -0.0515906 268.965 DUDX -3162.03 3055.21 59025 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: 420 167.6052 1269.3859 2877.1327 528.2235 -36.7634 -1621.7051 0.0000 7606.4756 0.0000 10790.3544 0.0000 10790.3544 10790.3544 0.0000 LINE MINIMIZER BRACKET: DX 0.000489622 0.000473027 DU -0.774137 0.722546 DUDX -3162.03 -0.0930152 3055.21 LINE MINIMIZER REDUCING GRADIENT FROM 3772.81 TO 3.77281 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 213.6989 1307.0173 2995.8017 542.3834 -36.8848 -1620.8472 0.0000 7606.6216 0.0000 11007.7910 0.0000 11007.7910 11007.7910 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00742878 DU 0 217.437 DUDX -3772.81 -3772.81 62276.5 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 167.3387 1269.4843 2877.2226 528.3562 -36.7760 -1622.1032 0.0000 7606.4842 0.0000 10790.0067 0.0000 10790.0067 10790.0067 0.0000 LINE MINIMIZER BRACKET: DX 0.000742878 0.00668591 DU -0.347682 217.784 DUDX -3772.81 2837.14 62276.5 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 167.3208 1269.3424 2876.8626 528.2643 -36.7706 -1621.9455 0.0000 7606.4804 0.0000 10789.5545 0.0000 10789.5545 10789.5545 0.0000 LINE MINIMIZER BRACKET: DX 0.000424036 0.000318842 DU -0.799971 0.452289 DUDX -3772.81 -0.118338 2837.14 LINE MINIMIZER REDUCING GRADIENT FROM 3842.31 TO 3.84231 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 213.9274 1293.6666 2964.0946 548.1646 -36.8761 -1623.1521 0.0000 7606.8161 0.0000 10966.6411 0.0000 10966.6411 10966.6411 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00682792 DU 0 177.087 DUDX -3842.31 -3842.31 55654.3 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 167.3508 1268.4062 2876.7583 529.2142 -36.7816 -1622.4886 0.0000 7606.5084 0.0000 10788.9677 0.0000 10788.9677 10788.9677 0.0000 LINE MINIMIZER BRACKET: DX 0.000682792 0.00614513 DU -0.586769 177.673 DUDX -3842.31 2123.03 55654.3 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 167.2225 1268.6537 2876.5694 528.8496 -36.7777 -1622.3061 0.0000 7606.4982 0.0000 10788.7097 0.0000 10788.7097 10788.7097 0.0000 LINE MINIMIZER BRACKET: DX 0.000439768 0.000243024 DU -0.844778 0.258009 DUDX -3842.31 0.161723 2123.03 LINE MINIMIZER REDUCING GRADIENT FROM 3518.56 TO 3.51856 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 222.5580 1300.7700 2978.1631 539.8028 -36.8314 -1623.9870 0.0000 7607.1239 0.0000 10987.5993 0.0000 10987.5993 10987.5993 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0069998 DU 0 198.89 DUDX -3518.56 -3518.56 60377.7 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 167.6391 1268.7361 2876.2947 528.8764 -36.7834 -1622.8397 0.0000 7606.5554 0.0000 10788.4785 0.0000 10788.4785 10788.4785 0.0000 LINE MINIMIZER BRACKET: DX 0.00069998 0.00629982 DU -0.231185 199.121 DUDX -3518.56 2858.89 60377.7 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 167.3119 1268.6131 2876.1319 528.8350 -36.7809 -1622.6106 0.0000 7606.5296 0.0000 10788.0301 0.0000 10788.0301 10788.0301 0.0000 LINE MINIMIZER BRACKET: DX 0.000386236 0.000313745 DU -0.67959 0.448405 DUDX -3518.56 -0.257902 2858.89 LINE MINIMIZER REDUCING GRADIENT FROM 2857.3 TO 2.8573 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: 430 211.5793 1293.3281 2965.7174 546.0928 -36.8246 -1629.1552 0.0000 7607.4326 0.0000 10958.1703 0.0000 10958.1703 10958.1703 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00799927 DU 0 170.14 DUDX -2857.3 -2857.3 45298.1 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 167.5551 1268.2994 2876.0019 529.5577 -36.7857 -1623.5620 0.0000 7606.6149 0.0000 10787.6813 0.0000 10787.6813 10787.6813 0.0000 LINE MINIMIZER BRACKET: DX 0.000799927 0.00719934 DU -0.348829 170.489 DUDX -2857.3 1984.27 45298.1 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 167.3431 1268.3531 2875.8091 529.2345 -36.7837 -1623.1800 0.0000 7606.5798 0.0000 10787.3559 0.0000 10787.3559 10787.3559 0.0000 LINE MINIMIZER BRACKET: DX 0.000472025 0.000327902 DU -0.6742 0.325371 DUDX -2857.3 0.308259 1984.27 LINE MINIMIZER REDUCING GRADIENT FROM 3521.02 TO 3.52102 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 198.4128 1292.1065 2932.7598 536.1180 -36.8064 -1626.1842 0.0000 7607.7127 0.0000 10904.1193 0.0000 10904.1193 10904.1193 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00609957 DU 0 116.763 DUDX -3521.02 -3521.02 41836.3 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 167.2423 1268.3760 2875.5255 529.2708 -36.7864 -1623.7277 0.0000 7606.6883 0.0000 10786.5888 0.0000 10786.5888 10786.5888 0.0000 LINE MINIMIZER BRACKET: DX 0.000609957 0.00548961 DU -0.767117 117.531 DUDX -3521.02 1006.14 41836.3 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 167.2032 1268.3257 2875.4740 529.2502 -36.7858 -1623.6107 0.0000 7606.6641 0.0000 10786.5206 0.0000 10786.5206 10786.5206 0.0000 LINE MINIMIZER BRACKET: DX 0.00047441 0.000135547 DU -0.835302 0.0681855 DUDX -3521.02 -0.108259 1006.14 LINE MINIMIZER REDUCING GRADIENT FROM 3680.32 TO 3.68032 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 196.2117 1286.7760 2935.8259 541.6481 -36.7814 -1630.1506 0.0000 7607.9148 0.0000 10901.4445 0.0000 10901.4445 10901.4445 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00548346 DU 0 114.924 DUDX -3680.32 -3680.32 45516.1 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 167.1668 1268.0977 2875.2558 529.8125 -36.7858 -1624.4740 0.0000 7606.7846 0.0000 10785.8576 0.0000 10785.8576 10785.8576 0.0000 LINE MINIMIZER BRACKET: DX 0.000548346 0.00493511 DU -0.663019 115.587 DUDX -3680.32 1261.25 45516.1 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 167.1141 1268.1121 2875.1786 529.6547 -36.7858 -1624.2580 0.0000 7606.7537 0.0000 10785.7693 0.0000 10785.7693 10785.7693 0.0000 LINE MINIMIZER BRACKET: DX 0.000408367 0.000139979 DU -0.751298 0.0882789 DUDX -3680.32 0.255229 1261.25 LINE MINIMIZER REDUCING GRADIENT FROM 3247.71 TO 3.24771 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 193.4326 1282.6897 2928.5431 534.7117 -36.8596 -1627.3992 0.0000 7608.1485 0.0000 10883.2667 0.0000 10883.2667 10883.2667 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00578917 DU 0 97.4974 DUDX -3247.71 -3247.71 36906.6 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: 440 167.2376 1267.8310 2875.0676 529.5629 -36.7936 -1624.7412 0.0000 7606.8890 0.0000 10785.0533 0.0000 10785.0533 10785.0533 0.0000 LINE MINIMIZER BRACKET: DX 0.000578917 0.00521025 DU -0.716042 98.2134 DUDX -3247.71 773.84 36906.6 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 167.1705 1267.8551 2874.9948 529.5702 -36.7921 -1624.6511 0.0000 7606.8629 0.0000 10785.0101 0.0000 10785.0101 10785.0101 0.0000 LINE MINIMIZER BRACKET: DX 0.000467516 0.000111401 DU -0.759166 0.0431242 DUDX -3247.71 0.0543499 773.84 LINE MINIMIZER REDUCING GRADIENT FROM 3970.02 TO 3.97002 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 190.0745 1277.5305 2906.8708 536.2602 -36.8514 -1629.4155 0.0000 7608.2414 0.0000 10852.7105 0.0000 10852.7105 10852.7105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00448446 DU 0 67.7004 DUDX -3970.02 -3970.02 34133.1 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 167.4264 1267.4141 2874.5077 529.8237 -36.7987 -1625.2907 0.0000 7607.0024 0.0000 10784.0849 0.0000 10784.0849 10784.0849 0.0000 LINE MINIMIZER BRACKET: DX 0.000466871 0.00401759 DU -0.925214 68.6256 DUDX -3970.02 6.11515 34133.1 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 167.3786 1267.4430 2874.5164 529.7937 -36.7980 -1625.2282 0.0000 7606.9884 0.0000 10784.0939 0.0000 10784.0939 10784.0939 0.0000 LINE MINIMIZER BRACKET: DX 4.66871e-05 0.00401759 DU -0.00900385 68.6256 DUDX -391.381 6.11515 34133.1 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 167.4214 1267.4168 2874.5081 529.8207 -36.7986 -1625.2845 0.0000 7607.0010 0.0000 10784.0850 0.0000 10784.0850 10784.0850 0.0000 LINE MINIMIZER BRACKET: DX 4.66871e-06 0.00401759 DU -6.01764e-05 68.6256 DUDX -33.6333 6.11515 34133.1 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 167.4256 1267.4145 2874.5077 529.8232 -36.7987 -1625.2897 0.0000 7607.0022 0.0000 10784.0849 0.0000 10784.0849 10784.0849 0.0000 LINE MINIMIZER BRACKET: DX 7.51138e-07 0.00401759 DU -1.01648e-05 68.6256 DUDX -0.279865 6.11515 34133.1 LINE MINIMIZER REDUCING GRADIENT FROM 4108.01 TO 4.10801 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 184.9362 1277.7334 2906.8514 532.2675 -36.8802 -1628.7773 0.0000 7608.3493 0.0000 10844.4804 0.0000 10844.4804 10844.4804 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00413714 DU 0 60.3955 DUDX -4108.01 -4108.01 33320.6 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 167.5289 1267.3243 2874.0656 529.6881 -36.8080 -1625.7937 0.0000 7607.1462 0.0000 10783.1513 0.0000 10783.1513 10783.1513 0.0000 LINE MINIMIZER BRACKET: DX 0.000454267 0.00368287 DU -0.933585 61.329 DUDX -4108.01 -2.23445 33320.6 LINE MINIMIZER REDUCING GRADIENT FROM 4943.06 TO 4.94306 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 178.6302 1275.6095 2896.3683 532.0600 -36.9137 -1629.8787 0.0000 7608.4440 0.0000 10824.3195 0.0000 10824.3195 10824.3195 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00333153 DU 0 41.1682 DUDX -4943.06 -4943.06 29707 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: 450 167.3846 1267.3824 2873.5575 529.6525 -36.8236 -1626.5077 0.0000 7607.3267 0.0000 10781.9724 0.0000 10781.9724 10781.9724 0.0000 LINE MINIMIZER BRACKET: DX 0.000475948 0.00285559 DU -1.17895 42.3472 DUDX -4943.06 -10.1989 29707 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 167.5730 1267.5971 2873.8436 529.6910 -36.8329 -1626.9152 0.0000 7607.4358 0.0000 10782.3923 0.0000 10782.3923 10782.3923 0.0000 LINE MINIMIZER BRACKET: DX 0.000475948 0.000285559 DU -1.17895 0.419963 DUDX -4943.06 -10.1989 2951.92 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 167.3941 1267.3978 2873.5661 529.6543 -36.8245 -1626.5491 0.0000 7607.3376 0.0000 10781.9763 0.0000 10781.9763 10781.9763 0.0000 LINE MINIMIZER BRACKET: DX 0.000475948 2.85559e-05 DU -1.17895 0.00391725 DUDX -4943.06 -10.1989 285.925 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 167.3854 1267.3839 2873.5581 529.6527 -36.8237 -1626.5118 0.0000 7607.3278 0.0000 10781.9724 0.0000 10781.9724 10781.9724 0.0000 LINE MINIMIZER BRACKET: DX 0.000475948 2.85559e-06 DU -1.17895 1.47598e-05 DUDX -4943.06 -10.1989 19.4126 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 167.3849 1267.3829 2873.5577 529.6525 -36.8236 -1626.5091 0.0000 7607.3271 0.0000 10781.9724 0.0000 10781.9724 10781.9724 0.0000 LINE MINIMIZER BRACKET: DX 9.47569e-07 1.90802e-06 DU -4.59142e-07 1.52189e-05 DUDX -10.1989 -0.3729 19.4126 LINE MINIMIZER REDUCING GRADIENT FROM 6347.26 TO 6.34726 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 177.2358 1271.9048 2885.4439 532.6344 -36.9254 -1630.5154 0.0000 7608.6010 0.0000 10808.3791 0.0000 10808.3791 10808.3791 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00254549 DU 0 26.4067 DUDX -6347.26 -6347.26 27144.5 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 167.4962 1267.1131 2872.6137 529.9007 -36.8436 -1627.4067 0.0000 7607.5629 0.0000 10780.4364 0.0000 10780.4364 10780.4364 0.0000 LINE MINIMIZER BRACKET: DX 0.000483125 0.00206236 DU -1.53602 27.9428 DUDX -6347.26 -10.4271 27144.5 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 167.7929 1267.1585 2872.6679 530.0519 -36.8521 -1627.7704 0.0000 7607.6645 0.0000 10780.7133 0.0000 10780.7133 10780.7133 0.0000 LINE MINIMIZER BRACKET: DX 0.000483125 0.000206236 DU -1.53602 0.27697 DUDX -6347.26 -10.4271 2696.51 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 167.5192 1267.1133 2872.6069 529.9146 -36.8445 -1627.4436 0.0000 7607.5731 0.0000 10780.4389 0.0000 10780.4389 10780.4389 0.0000 LINE MINIMIZER BRACKET: DX 0.000483125 2.06236e-05 DU -1.53602 0.00257038 DUDX -6347.26 -10.4271 260.211 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 167.4984 1267.1131 2872.6129 529.9020 -36.8437 -1627.4104 0.0000 7607.5639 0.0000 10780.4364 0.0000 10780.4364 10780.4364 0.0000 LINE MINIMIZER BRACKET: DX 0.000483125 2.06236e-06 DU -1.53602 4.79015e-06 DUDX -6347.26 -10.4271 16.6363 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7401.09 TO 7.40109 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: 460 401.7745 1374.8413 4217.4777 628.8958 -36.8077 -1625.1548 0.0000 7607.6140 0.0000 12568.6408 0.0000 12568.6408 12568.6408 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0108009 DU 0 1788.2 DUDX -7401.09 -7401.09 334161 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 168.9207 1267.4771 2883.1730 529.0204 -36.8396 -1627.9542 0.0000 7607.5619 0.0000 10791.3593 0.0000 10791.3593 10791.3593 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108009 DU 0 10.9229 DUDX -7401.09 -7401.09 27632.1 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 167.3926 1266.9981 2872.5059 529.5139 -36.8428 -1627.5395 0.0000 7607.5634 0.0000 10779.5915 0.0000 10779.5915 10779.5915 0.0000 LINE MINIMIZER BRACKET: DX 0.00022821 0.000851875 DU -0.844843 11.7678 DUDX -7401.09 -2.51283 27632.1 LINE MINIMIZER REDUCING GRADIENT FROM 3924.29 TO 3.92429 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 986.5761 1542.6762 3630.7924 628.6240 -36.7871 -1623.9503 0.0000 7607.5689 0.0000 12735.5001 0.0000 12735.5001 12735.5001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0210928 DU 0 1955.91 DUDX -3924.29 -3924.29 187679 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 175.5092 1263.7902 2878.7747 531.7977 -36.8374 -1628.5840 0.0000 7607.5525 0.0000 10792.0029 0.0000 10792.0029 10792.0029 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00210928 DU 0 12.4114 DUDX -3924.29 -3924.29 15683 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 167.7041 1265.8100 2872.4699 529.8343 -36.8417 -1627.7735 0.0000 7607.5610 0.0000 10778.7641 0.0000 10778.7641 10778.7641 0.0000 LINE MINIMIZER BRACKET: DX 0.000421954 0.00168733 DU -0.827451 13.2389 DUDX -3924.29 2.23772 15683 LINE MINIMIZER REDUCING GRADIENT FROM 3478.62 TO 3.47862 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 552.9537 1525.7271 3909.6746 640.7723 -36.7678 -1620.3900 0.0000 7607.5881 0.0000 12579.5579 0.0000 12579.5579 12579.5579 0.0000 LINE MINIMIZER BRACKET: DX 0 0.019714 DU 0 1800.79 DUDX -3478.62 -3478.62 184870 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 171.5873 1265.3505 2880.7769 530.7999 -36.8340 -1628.4965 0.0000 7607.5513 0.0000 10790.7355 0.0000 10790.7355 10790.7355 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019714 DU 0 11.9714 DUDX -3478.62 -3478.62 15627 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 167.8387 1265.2896 2872.3798 529.8419 -36.8403 -1627.9294 0.0000 7607.5590 0.0000 10778.1393 0.0000 10778.1393 10778.1393 0.0000 LINE MINIMIZER BRACKET: DX 0.000359001 0.0016124 DU -0.62475 12.5961 DUDX -3478.62 -1.53344 15627 LINE MINIMIZER REDUCING GRADIENT FROM 2732.37 TO 2.73237 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 577.9159 1584.7036 3615.5382 609.9455 -36.9355 -1614.7483 0.0000 7607.5320 0.0000 12343.9515 0.0000 12343.9515 12343.9515 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0238655 DU 0 1565.81 DUDX -2732.37 -2732.37 133433 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: 470 170.0025 1267.5558 2878.3289 529.8573 -36.8494 -1628.4354 0.0000 7607.5420 0.0000 10788.0016 0.0000 10788.0016 10788.0016 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238655 DU 0 9.86231 DUDX -2732.37 -2732.37 10996.9 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 167.5847 1265.2156 2872.3363 529.7031 -36.8421 -1628.0625 0.0000 7607.5554 0.0000 10777.4905 0.0000 10777.4905 10777.4905 0.0000 LINE MINIMIZER BRACKET: DX 0.000474952 0.00191159 DU -0.648866 10.5112 DUDX -2732.37 -0.0153535 10996.9 LINE MINIMIZER REDUCING GRADIENT FROM 3128.67 TO 3.12867 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 408.9895 1467.4840 3392.1322 579.0539 -36.8809 -1621.3947 0.0000 7607.6889 0.0000 11797.0729 0.0000 11797.0729 11797.0729 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0162846 DU 0 1019.58 DUDX -3128.67 -3128.67 128018 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 168.9031 1267.7203 2875.2172 529.2819 -36.8462 -1628.7245 0.0000 7607.5580 0.0000 10783.1099 0.0000 10783.1099 10783.1099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162846 DU 0 5.61943 DUDX -3128.67 -3128.67 10034.5 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 167.4403 1265.4540 2872.0287 529.4954 -36.8431 -1628.2467 0.0000 7607.5558 0.0000 10776.8844 0.0000 10776.8844 10776.8844 0.0000 LINE MINIMIZER BRACKET: DX 0.000387184 0.00124127 DU -0.606055 6.22548 DUDX -3128.67 -1.51642 10034.5 LINE MINIMIZER REDUCING GRADIENT FROM 2527.04 TO 2.52704 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 330.7396 1388.7414 3236.8197 568.9820 -36.9787 -1622.6977 0.0000 7607.9331 0.0000 11473.5394 0.0000 11473.5394 11473.5394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0161258 DU 0 696.655 DUDX -2527.04 -2527.04 88783.5 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 168.6982 1265.5134 2874.1532 529.7462 -36.8569 -1628.6470 0.0000 7607.5854 0.0000 10780.1924 0.0000 10780.1924 10780.1924 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161258 DU 0 3.30804 DUDX -2527.04 -2527.04 6630.26 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 167.4534 1265.1977 2871.8502 529.4823 -36.8469 -1628.3784 0.0000 7607.5638 0.0000 10776.3221 0.0000 10776.3221 10776.3221 0.0000 LINE MINIMIZER BRACKET: DX 0.000445027 0.00116755 DU -0.562351 3.87039 DUDX -2527.04 -0.196023 6630.26 LINE MINIMIZER REDUCING GRADIENT FROM 2741.02 TO 2.74102 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 298.3056 1354.3968 3098.8316 550.5906 -37.0035 -1625.5606 0.0000 7608.1963 0.0000 11247.7567 0.0000 11247.7567 11247.7567 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0127265 DU 0 471.435 DUDX -2741.02 -2741.02 76580.6 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 168.5570 1265.0058 2873.1080 529.3463 -36.8631 -1628.8567 0.0000 7607.6206 0.0000 10777.9179 0.0000 10777.9179 10777.9179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127265 DU 0 1.59582 DUDX -2741.02 -2741.02 5247.93 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: 480 167.5320 1264.9037 2871.7399 529.3791 -36.8525 -1628.5615 0.0000 7607.5831 0.0000 10775.7238 0.0000 10775.7238 10775.7238 0.0000 LINE MINIMIZER BRACKET: DX 0.000436595 0.000836054 DU -0.598243 2.19407 DUDX -2741.02 0.294791 5247.93 LINE MINIMIZER REDUCING GRADIENT FROM 2549.17 TO 2.54917 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 276.8443 1334.2798 3107.5775 556.8826 -36.9480 -1626.1085 0.0000 7608.3807 0.0000 11220.9083 0.0000 11220.9083 11220.9083 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0120444 DU 0 445.185 DUDX -2549.17 -2549.17 76250.5 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 168.1025 1264.4921 2873.2416 529.7896 -36.8626 -1628.9906 0.0000 7607.6567 0.0000 10777.4292 0.0000 10777.4292 10777.4292 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120444 DU 0 1.70537 DUDX -2549.17 -2549.17 5380.38 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 167.4643 1264.5935 2871.6832 529.4544 -36.8558 -1628.7158 0.0000 7607.6066 0.0000 10775.2303 0.0000 10775.2303 10775.2303 0.0000 LINE MINIMIZER BRACKET: DX 0.000387173 0.000817272 DU -0.493469 2.19884 DUDX -2549.17 0.179911 5380.38 LINE MINIMIZER REDUCING GRADIENT FROM 2165.49 TO 2.16549 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 256.8873 1328.8827 3066.5280 538.6787 -36.9702 -1624.4291 0.0000 7608.6624 0.0000 11138.2398 0.0000 11138.2398 11138.2398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0125899 DU 0 363.01 DUDX -2165.49 -2165.49 59796.5 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 167.4899 1265.6431 2872.8474 528.4523 -36.8678 -1628.8669 0.0000 7607.7063 0.0000 10776.4043 0.0000 10776.4043 10776.4043 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125899 DU 0 1.17391 DUDX -2165.49 -2165.49 4031.35 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 167.2482 1264.8244 2871.6276 529.0555 -36.8600 -1628.7833 0.0000 7607.6413 0.0000 10774.7538 0.0000 10774.7538 10774.7538 0.0000 LINE MINIMIZER BRACKET: DX 0.000440025 0.000818961 DU -0.476532 1.65044 DUDX -2165.49 -0.360808 4031.35 LINE MINIMIZER REDUCING GRADIENT FROM 2526.17 TO 2.52617 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 221.3218 1308.9319 2988.2752 541.4167 -36.9258 -1630.6781 0.0000 7608.7520 0.0000 11001.0937 0.0000 11001.0937 11001.0937 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00992685 DU 0 226.34 DUDX -2526.17 -2526.17 48073.8 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 167.2984 1265.1896 2871.9041 528.9779 -36.8672 -1629.4866 0.0000 7607.7470 0.0000 10774.7632 0.0000 10774.7632 10774.7632 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000992685 DU 0 0.0094158 DUDX -2526.17 -2526.17 2545.03 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 167.1246 1264.8939 2871.4479 528.9805 -36.8636 -1629.1479 0.0000 7607.6938 0.0000 10774.1293 0.0000 10774.1293 10774.1293 0.0000 LINE MINIMIZER BRACKET: DX 0.000494486 0.000498199 DU -0.624559 0.633974 DUDX -2526.17 0.0256003 2545.03 LINE MINIMIZER REDUCING GRADIENT FROM 3104.36 TO 3.10436 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: 490 218.4096 1299.7580 2966.7435 535.7364 -36.9362 -1627.0804 0.0000 7608.9570 0.0000 10965.5878 0.0000 10965.5878 10965.5878 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00762952 DU 0 191.459 DUDX -3104.36 -3104.36 53318.8 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 167.6302 1264.8262 2871.3465 528.5541 -36.8715 -1629.3920 0.0000 7607.8149 0.0000 10773.9085 0.0000 10773.9085 10773.9085 0.0000 LINE MINIMIZER BRACKET: DX 0.000762952 0.00686656 DU -0.220748 191.679 DUDX -3104.36 2526.57 53318.8 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 167.2763 1264.7589 2871.1283 528.7151 -36.8680 -1629.2949 0.0000 7607.7604 0.0000 10773.4762 0.0000 10773.4762 10773.4762 0.0000 LINE MINIMIZER BRACKET: DX 0.000420672 0.000342279 DU -0.653089 0.432341 DUDX -3104.36 -0.265091 2526.57 LINE MINIMIZER REDUCING GRADIENT FROM 2759.84 TO 2.75984 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 228.9417 1289.5213 2978.0525 545.2179 -36.9351 -1630.2699 0.0000 7609.0235 0.0000 10983.5518 0.0000 10983.5518 10983.5518 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00812917 DU 0 210.076 DUDX -2759.84 -2759.84 54235.2 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 168.0605 1263.8408 2871.2652 529.2009 -36.8753 -1629.8015 0.0000 7607.8815 0.0000 10773.5722 0.0000 10773.5722 10773.5722 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000812917 DU 0 0.096003 DUDX -2759.84 -2759.84 2994.24 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 167.5030 1264.2246 2870.8975 528.9156 -36.8715 -1629.5491 0.0000 7607.8184 0.0000 10772.9385 0.0000 10772.9385 10772.9385 0.0000 LINE MINIMIZER BRACKET: DX 0.000389779 0.000423138 DU -0.537669 0.633672 DUDX -2759.84 0.505054 2994.24 LINE MINIMIZER REDUCING GRADIENT FROM 2365.7 TO 2.3657 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 220.4022 1296.1383 2981.0087 532.9667 -37.0084 -1627.1377 0.0000 7609.1517 0.0000 10975.5216 0.0000 10975.5216 10975.5216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0089743 DU 0 202.583 DUDX -2365.7 -2365.7 47519.1 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 167.8427 1264.1247 2871.4615 528.2267 -36.8857 -1629.6650 0.0000 7607.9467 0.0000 10773.0515 0.0000 10773.0515 10773.0515 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00089743 DU 0 0.112967 DUDX -2365.7 -2365.7 2617.99 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 167.5273 1264.0860 2870.8762 528.5583 -36.8783 -1629.6140 0.0000 7607.8791 0.0000 10772.4345 0.0000 10772.4345 10772.4345 0.0000 LINE MINIMIZER BRACKET: DX 0.000426045 0.000471385 DU -0.504013 0.61698 DUDX -2365.7 -0.166103 2617.99 LINE MINIMIZER REDUCING GRADIENT FROM 2368.26 TO 2.36826 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 213.7872 1294.7696 2946.6434 537.4348 -37.0153 -1630.1298 0.0000 7609.0583 0.0000 10934.5483 0.0000 10934.5483 10934.5483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00854495 DU 0 162.114 DUDX -2368.26 -2368.26 40273.7 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 0.0199569 s/step 0.230982 days/ns 88.8633 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 167.5926 1264.0255 2870.8926 528.6086 -36.8925 -1629.9817 0.0000 7607.9921 0.0000 10772.2372 0.0000 10772.2372 10772.2372 0.0000 LINE MINIMIZER BRACKET: DX 0.000854495 0.00769045 DU -0.197274 162.311 DUDX -2368.26 1906.17 40273.7 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 167.4386 1263.9665 2870.6766 528.5632 -36.8862 -1629.8264 0.0000 7607.9416 0.0000 10771.8740 0.0000 10771.8740 10771.8740 0.0000 LINE MINIMIZER BRACKET: DX 0.000473403 0.000381092 DU -0.560524 0.36325 DUDX -2368.26 0.100213 1906.17 LINE MINIMIZER REDUCING GRADIENT FROM 2429.16 TO 2.42916 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 206.7363 1295.6176 2956.9094 535.9242 -36.9792 -1629.1123 0.0000 7608.9908 0.0000 10938.0867 0.0000 10938.0867 10938.0867 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0079884 DU 0 166.213 DUDX -2429.16 -2429.16 44069.6 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 167.7273 1264.0849 2870.6171 528.2586 -36.8960 -1630.0467 0.0000 7608.0415 0.0000 10771.7866 0.0000 10771.7866 10771.7866 0.0000 LINE MINIMIZER BRACKET: DX 0.00079884 0.00718956 DU -0.0873277 166.3 DUDX -2429.16 2211.2 44069.6 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 167.4892 1263.9441 2870.4051 528.3749 -36.8913 -1629.9498 0.0000 7607.9938 0.0000 10771.3659 0.0000 10771.3659 10771.3659 0.0000 LINE MINIMIZER BRACKET: DX 0.000418236 0.000380604 DU -0.508049 0.420721 DUDX -2429.16 -0.158491 2211.2 LINE MINIMIZER REDUCING GRADIENT FROM 2309.66 TO 2.30966 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 210.4645 1280.4020 2944.9455 540.5113 -36.9648 -1630.4082 0.0000 7608.8152 0.0000 10917.7655 0.0000 10917.7655 10917.7655 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00763793 DU 0 146.4 DUDX -2309.66 -2309.66 40637.5 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 168.1195 1262.8882 2870.5553 528.7450 -36.8992 -1630.2382 0.0000 7608.0715 0.0000 10771.2420 0.0000 10771.2420 10771.2420 0.0000 LINE MINIMIZER BRACKET: DX 0.000763793 0.00687414 DU -0.123861 146.523 DUDX -2309.66 1985.52 40637.5 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 167.7271 1263.3017 2870.2839 528.5506 -36.8956 -1630.1116 0.0000 7608.0355 0.0000 10770.8916 0.0000 10770.8916 10770.8916 0.0000 LINE MINIMIZER BRACKET: DX 0.000410733 0.000353061 DU -0.474352 0.35049 DUDX -2309.66 -0.0124632 1985.52 LINE MINIMIZER REDUCING GRADIENT FROM 1997.75 TO 1.99775 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 209.1003 1287.4464 2941.5628 534.7972 -36.9516 -1630.7491 0.0000 7608.6385 0.0000 10913.8445 0.0000 10913.8445 10913.8445 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00789771 DU 0 142.953 DUDX -1997.75 -1997.75 38188.3 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 168.2495 1263.2754 2870.1361 528.3988 -36.9016 -1630.3494 0.0000 7608.0919 0.0000 10770.9008 0.0000 10770.9008 10770.9008 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000789771 DU 0 0.00922378 DUDX -1997.75 -1997.75 2021.36 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: 510 167.8866 1263.2208 2870.0082 528.4535 -36.8986 -1630.2346 0.0000 7608.0634 0.0000 10770.4994 0.0000 10770.4994 10770.4994 0.0000 LINE MINIMIZER BRACKET: DX 0.00039259 0.000397181 DU -0.392185 0.401409 DUDX -1997.75 -0.0606972 2021.36 LINE MINIMIZER REDUCING GRADIENT FROM 1743.3 TO 1.7433 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 197.1667 1281.9506 2924.6482 536.5009 -36.9629 -1631.2817 0.0000 7608.5341 0.0000 10880.5560 0.0000 10880.5560 10880.5560 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00808356 DU 0 110.057 DUDX -1743.3 -1743.3 28966 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 167.8823 1263.2727 2869.7791 528.6596 -36.9053 -1630.4636 0.0000 7608.1072 0.0000 10770.3319 0.0000 10770.3319 10770.3319 0.0000 LINE MINIMIZER BRACKET: DX 0.000808356 0.0072752 DU -0.167423 110.224 DUDX -1743.3 1329.06 28966 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 167.8044 1263.2007 2869.7226 528.5541 -36.9024 -1630.3679 0.0000 7608.0882 0.0000 10770.0996 0.0000 10770.0996 10770.0996 0.0000 LINE MINIMIZER BRACKET: DX 0.000458671 0.000349684 DU -0.399778 0.232355 DUDX -1743.3 -0.0207338 1329.06 LINE MINIMIZER REDUCING GRADIENT FROM 1925.67 TO 1.92567 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 194.1821 1276.5299 2907.6121 532.2144 -36.9954 -1629.6306 0.0000 7608.5090 0.0000 10852.4215 0.0000 10852.4215 10852.4215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00671055 DU 0 82.3219 DUDX -1925.67 -1925.67 26476 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 167.6188 1263.1546 2869.6238 528.5236 -36.9121 -1630.3775 0.0000 7608.1273 0.0000 10769.7585 0.0000 10769.7585 10769.7585 0.0000 LINE MINIMIZER BRACKET: DX 0.000671055 0.0060395 DU -0.341069 82.663 DUDX -1925.67 909.475 26476 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 167.6102 1263.1361 2869.5614 528.5238 -36.9090 -1630.3764 0.0000 7608.1147 0.0000 10769.6607 0.0000 10769.6607 10769.6607 0.0000 LINE MINIMIZER BRACKET: DX 0.000455815 0.000215241 DU -0.438933 0.0978643 DUDX -1925.67 -0.0709931 909.475 LINE MINIMIZER REDUCING GRADIENT FROM 2117.36 TO 2.11736 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 177.2558 1266.3343 2908.0509 532.8158 -36.9786 -1630.7877 0.0000 7608.4542 0.0000 10825.1448 0.0000 10825.1448 10825.1448 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00571413 DU 0 55.4841 DUDX -2117.36 -2117.36 21541.8 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 167.5164 1262.8016 2869.4513 528.6042 -36.9162 -1630.4769 0.0000 7608.1458 0.0000 10769.1261 0.0000 10769.1261 10769.1261 0.0000 LINE MINIMIZER BRACKET: DX 0.000571413 0.00514272 DU -0.53452 56.0186 DUDX -2117.36 246.696 21541.8 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 167.5152 1262.8297 2869.4217 528.5922 -36.9155 -1630.4670 0.0000 7608.1426 0.0000 10769.1188 0.0000 10769.1188 10769.1188 0.0000 LINE MINIMIZER BRACKET: DX 0.00051179 5.96235e-05 DU -0.54186 0.00734006 DUDX -2117.36 -0.0232462 246.696 LINE MINIMIZER REDUCING GRADIENT FROM 4420.9 TO 4.4209 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: 520 173.1172 1263.3480 2887.6820 531.9931 -36.9646 -1631.9754 0.0000 7608.4716 0.0000 10795.6718 0.0000 10795.6718 10795.6718 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366966 DU 0 26.553 DUDX -4420.9 -4420.9 18901.1 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 167.4787 1262.1617 2868.6658 528.8363 -36.9254 -1630.8375 0.0000 7608.2003 0.0000 10767.5799 0.0000 10767.5799 10767.5799 0.0000 LINE MINIMIZER BRACKET: DX 0.000695875 0.00297379 DU -1.53886 28.0918 DUDX -4420.9 -1.71828 18901.1 LINE MINIMIZER REDUCING GRADIENT FROM 8657.06 TO 8.65706 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 173.4600 1262.1618 2907.4019 531.1872 -36.9738 -1631.6133 0.0000 7608.5508 0.0000 10814.1747 0.0000 10814.1747 10814.1747 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00239589 DU 0 46.5947 DUDX -8657.06 -8657.06 47481.4 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 167.4026 1261.4529 2868.1750 528.6705 -36.9333 -1631.0337 0.0000 7608.2502 0.0000 10765.9843 0.0000 10765.9843 10765.9843 0.0000 LINE MINIMIZER BRACKET: DX 0.000369 0.00202689 DU -1.59562 48.1903 DUDX -8657.06 9.27771 47481.4 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 167.3940 1261.5122 2868.1180 528.6785 -36.9325 -1631.0153 0.0000 7608.2452 0.0000 10766.0000 0.0000 10766.0000 10766.0000 0.0000 LINE MINIMIZER BRACKET: DX 3.69e-05 0.00202689 DU -0.0156435 48.1903 DUDX -857.486 9.27771 47481.4 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 167.4016 1261.4587 2868.1682 528.6712 -36.9332 -1631.0319 0.0000 7608.2497 0.0000 10765.9844 0.0000 10765.9844 10765.9844 0.0000 LINE MINIMIZER BRACKET: DX 3.69e-06 0.00202689 DU -0.000119366 48.1903 DUDX -77.3987 9.27771 47481.4 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 167.4025 1261.4536 2868.1742 528.6706 -36.9333 -1631.0335 0.0000 7608.2502 0.0000 10765.9843 0.0000 10765.9843 10765.9843 0.0000 LINE MINIMIZER BRACKET: DX 3.27879e-06 4.11216e-07 DU -0.000134486 1.51201e-05 DUDX -77.3987 -0.381521 9.27771 LINE MINIMIZER REDUCING GRADIENT FROM 6908.43 TO 6.90843 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 174.5377 1264.6706 2911.9746 531.4621 -36.9977 -1631.7141 0.0000 7608.6603 0.0000 10822.5934 0.0000 10822.5934 10822.5934 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292794 DU 0 56.6091 DUDX -6908.43 -6908.43 45395.1 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 167.1420 1261.1841 2867.6447 528.5257 -36.9422 -1631.1969 0.0000 7608.3004 0.0000 10764.6578 0.0000 10764.6578 10764.6578 0.0000 LINE MINIMIZER BRACKET: DX 0.000385394 0.00254254 DU -1.32646 57.9356 DUDX -6908.43 24.746 45395.1 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 167.1517 1261.2016 2867.6113 528.5332 -36.9413 -1631.1815 0.0000 7608.2954 0.0000 10764.6702 0.0000 10764.6702 10764.6702 0.0000 LINE MINIMIZER BRACKET: DX 3.85394e-05 0.00254254 DU -0.0123949 57.9356 DUDX -668.514 24.746 45395.1 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: 530 167.1428 1261.1857 2867.6405 528.5263 -36.9421 -1631.1954 0.0000 7608.2999 0.0000 10764.6579 0.0000 10764.6579 10764.6579 0.0000 LINE MINIMIZER BRACKET: DX 3.85394e-06 0.00254254 DU -3.74886e-05 57.9356 DUDX -44.5783 24.746 45395.1 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 167.1423 1261.1847 2867.6432 528.5259 -36.9421 -1631.1963 0.0000 7608.3002 0.0000 10764.6578 0.0000 10764.6578 10764.6578 0.0000 LINE MINIMIZER BRACKET: DX 2.4707e-06 1.38324e-06 DU -6.34656e-05 2.5977e-05 DUDX -44.5783 -0.135505 24.746 LINE MINIMIZER REDUCING GRADIENT FROM 5934.96 TO 5.93496 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 173.1710 1262.7273 2909.8492 532.6798 -37.0174 -1632.3782 0.0000 7608.7414 0.0000 10817.7732 0.0000 10817.7732 10817.7732 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330496 DU 0 53.1154 DUDX -5934.96 -5934.96 37878.7 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 166.8758 1260.7066 2867.1894 528.5954 -36.9527 -1631.4266 0.0000 7608.3559 0.0000 10763.3439 0.0000 10763.3439 10763.3439 0.0000 LINE MINIMIZER BRACKET: DX 0.000445661 0.00285929 DU -1.31391 54.4293 DUDX -5934.96 36.715 37878.7 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 166.8873 1260.7448 2867.1477 528.5816 -36.9516 -1631.4045 0.0000 7608.3503 0.0000 10763.3556 0.0000 10763.3556 10763.3556 0.0000 LINE MINIMIZER BRACKET: DX 4.45661e-05 0.00285929 DU -0.0116739 54.4293 DUDX -559.931 36.715 37878.7 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 166.8768 1260.7103 2867.1844 528.5940 -36.9526 -1631.4244 0.0000 7608.3554 0.0000 10763.3439 0.0000 10763.3439 10763.3439 0.0000 LINE MINIMIZER BRACKET: DX 4.01095e-05 4.45661e-06 DU -0.0116908 1.69103e-05 DUDX -559.931 -22.9434 36.715 LINE MINIMIZER REDUCING GRADIENT FROM 6515.4 TO 6.5154 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 171.8481 1264.2273 2899.1383 529.3225 -37.0375 -1633.2725 0.0000 7608.8557 0.0000 10803.0819 0.0000 10803.0819 10803.0819 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292779 DU 0 39.738 DUDX -6515.4 -6515.4 33558.3 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 166.6335 1260.5365 2866.7151 528.2527 -36.9668 -1631.8030 0.0000 7608.4321 0.0000 10761.8002 0.0000 10761.8002 10761.8002 0.0000 LINE MINIMIZER BRACKET: DX 0.000474802 0.00245299 DU -1.54371 41.2817 DUDX -6515.4 14.0948 33558.3 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 166.6395 1260.5409 2866.6632 528.2789 -36.9654 -1631.7665 0.0000 7608.4244 0.0000 10761.8150 0.0000 10761.8150 10761.8150 0.0000 LINE MINIMIZER BRACKET: DX 4.74802e-05 0.00245299 DU -0.0148573 41.2817 DUDX -639.099 14.0948 33558.3 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 166.6339 1260.5368 2866.7089 528.2553 -36.9666 -1631.7993 0.0000 7608.4314 0.0000 10761.8003 0.0000 10761.8003 10761.8003 0.0000 LINE MINIMIZER BRACKET: DX 4.74802e-06 0.00245299 DU -0.000106781 41.2817 DUDX -51.2261 14.0948 33558.3 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: 540 166.6336 1260.5366 2866.7139 528.2532 -36.9667 -1631.8023 0.0000 7608.4320 0.0000 10761.8002 0.0000 10761.8002 10761.8002 0.0000 LINE MINIMIZER BRACKET: DX 9.14631e-07 0.00245299 DU -1.33089e-05 41.2817 DUDX 1.51173 14.0948 33558.3 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 166.6335 1260.5365 2866.7151 528.2527 -36.9668 -1631.8030 0.0000 7608.4321 0.0000 10761.8002 0.0000 10761.8002 10761.8002 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7814.77 TO 7.81477 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 172.4345 1259.9475 2892.4598 532.9856 -37.0553 -1634.3544 0.0000 7608.9576 0.0000 10795.3753 0.0000 10795.3753 10795.3753 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235493 DU 0 33.5751 DUDX -7814.77 -7814.77 36164.6 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 166.7150 1259.7148 2865.8855 528.6573 -36.9829 -1632.3303 0.0000 7608.5206 0.0000 10760.1800 0.0000 10760.1800 10760.1800 0.0000 LINE MINIMIZER BRACKET: DX 0.000416888 0.00193804 DU -1.62013 35.1953 DUDX -7814.77 38.7349 36164.6 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 166.6886 1259.7831 2865.8632 528.6085 -36.9813 -1632.2790 0.0000 7608.5117 0.0000 10760.1948 0.0000 10760.1948 10760.1948 0.0000 LINE MINIMIZER BRACKET: DX 4.16888e-05 0.00193804 DU -0.0147425 35.1953 DUDX -745.638 38.7349 36164.6 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 166.7122 1259.7215 2865.8822 528.6523 -36.9828 -1632.3252 0.0000 7608.5197 0.0000 10760.1800 0.0000 10760.1800 10760.1800 0.0000 LINE MINIMIZER BRACKET: DX 4.16888e-06 0.00193804 DU -1.92649e-06 35.1953 DUDX -39.6913 38.7349 36164.6 LINE MINIMIZER REDUCING GRADIENT FROM 7220.56 TO 7.22056 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 172.6710 1263.9754 2891.5075 528.6775 -37.0414 -1634.7413 0.0000 7609.0958 0.0000 10794.1445 0.0000 10794.1445 10794.1445 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247899 DU 0 33.9644 DUDX -7220.56 -7220.56 34642.6 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 166.7423 1259.7864 2865.0825 528.2151 -36.9933 -1632.8158 0.0000 7608.6147 0.0000 10758.6319 0.0000 10758.6319 10758.6319 0.0000 LINE MINIMIZER BRACKET: DX 0.000427784 0.00205121 DU -1.54816 35.5126 DUDX -7220.56 -14.099 34642.6 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 166.9038 1259.9164 2865.4705 528.0709 -36.9983 -1633.0403 0.0000 7608.6609 0.0000 10758.9840 0.0000 10758.9840 10758.9840 0.0000 LINE MINIMIZER BRACKET: DX 0.000427784 0.000205121 DU -1.54816 0.35208 DUDX -7220.56 -14.099 3447.62 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 166.7541 1259.7965 2865.0987 528.1988 -36.9938 -1632.8386 0.0000 7608.6193 0.0000 10758.6352 0.0000 10758.6352 10758.6352 0.0000 LINE MINIMIZER BRACKET: DX 0.000427784 2.05121e-05 DU -1.54816 0.00326876 DUDX -7220.56 -14.099 331.913 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: 550 166.7434 1259.7874 2865.0839 528.2135 -36.9933 -1632.8181 0.0000 7608.6152 0.0000 10758.6319 0.0000 10758.6319 10758.6319 0.0000 LINE MINIMIZER BRACKET: DX 0.000427784 2.05121e-06 DU -1.54816 1.19332e-05 DUDX -7220.56 -14.099 20.5004 LINE MINIMIZER REDUCING GRADIENT FROM 6789.86 TO 6.78986 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 171.8993 1257.5151 2892.8039 533.6865 -37.0601 -1635.8176 0.0000 7609.2047 0.0000 10792.2318 0.0000 10792.2318 10792.2318 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00252025 DU 0 33.5999 DUDX -6789.86 -6789.86 33300.6 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 166.7026 1258.8173 2864.6296 528.7296 -37.0050 -1633.3881 0.0000 7608.7105 0.0000 10757.1965 0.0000 10757.1965 10757.1965 0.0000 LINE MINIMIZER BRACKET: DX 0.000425215 0.00209504 DU -1.43535 35.0352 DUDX -6789.86 35.4834 33300.6 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 166.6902 1258.9036 2864.5804 528.6706 -37.0039 -1633.3322 0.0000 7608.7009 0.0000 10757.2095 0.0000 10757.2095 10757.2095 0.0000 LINE MINIMIZER BRACKET: DX 4.25215e-05 0.00209504 DU -0.0129881 35.0352 DUDX -646.135 35.4834 33300.6 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 166.7012 1258.8258 2864.6238 528.7237 -37.0049 -1633.3825 0.0000 7608.7095 0.0000 10757.1965 0.0000 10757.1965 10757.1965 0.0000 LINE MINIMIZER BRACKET: DX 3.82693e-05 4.25215e-06 DU -0.0129962 8.15194e-06 DUDX -646.135 -32.6686 35.4834 LINE MINIMIZER REDUCING GRADIENT FROM 7023.17 TO 7.02317 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 169.5114 1261.5123 2886.2282 528.8530 -37.0664 -1635.5281 0.0000 7609.3696 0.0000 10782.8801 0.0000 10782.8801 10782.8801 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00237163 DU 0 25.6835 DUDX -7023.17 -7023.17 28738.9 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 166.4001 1258.7571 2864.1008 528.3508 -37.0175 -1633.8752 0.0000 7608.8349 0.0000 10755.5511 0.0000 10755.5511 10755.5511 0.0000 LINE MINIMIZER BRACKET: DX 0.000466495 0.00190514 DU -1.64543 27.329 DUDX -7023.17 -25.3126 28738.9 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 166.3966 1258.8129 2864.5575 528.2547 -37.0225 -1634.0666 0.0000 7608.8867 0.0000 10755.8193 0.0000 10755.8193 10755.8193 0.0000 LINE MINIMIZER BRACKET: DX 0.000466495 0.000190514 DU -1.64543 0.268222 DUDX -7023.17 -25.3126 2841.69 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 166.3967 1258.7605 2864.1290 528.3397 -37.0180 -1633.8946 0.0000 7608.8401 0.0000 10755.5534 0.0000 10755.5534 10755.5534 0.0000 LINE MINIMIZER BRACKET: DX 0.000466495 1.90514e-05 DU -1.64543 0.00224363 DUDX -7023.17 -25.3126 261.193 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 166.3997 1258.7574 2864.1035 528.3497 -37.0175 -1633.8772 0.0000 7608.8354 0.0000 10755.5511 0.0000 10755.5511 10755.5511 0.0000 LINE MINIMIZER BRACKET: DX 1.90514e-06 1.71462e-05 DU -1.4204e-05 0.00225783 DUDX -25.3126 3.33581 261.193 LINE MINIMIZER REDUCING GRADIENT FROM 8078.97 TO 8.07897 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: 560 169.7241 1256.8928 2880.7515 534.2617 -37.0707 -1637.6015 0.0000 7609.5150 0.0000 10776.4728 0.0000 10776.4728 10776.4728 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199547 DU 0 20.9218 DUDX -8078.97 -8078.97 28896.4 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 166.3173 1257.7536 2863.2664 529.2745 -37.0296 -1634.7529 0.0000 7608.9786 0.0000 10753.8078 0.0000 10753.8078 10753.8078 0.0000 LINE MINIMIZER BRACKET: DX 0.000434219 0.00156125 DU -1.74327 22.665 DUDX -8078.97 43.0991 28896.4 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 166.3055 1257.8391 2863.2372 529.1730 -37.0284 -1634.6670 0.0000 7608.9642 0.0000 10753.8236 0.0000 10753.8236 10753.8236 0.0000 LINE MINIMIZER BRACKET: DX 4.34219e-05 0.00156125 DU -0.0157445 22.665 DUDX -767.333 43.0991 28896.4 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 166.3159 1257.7620 2863.2623 529.2643 -37.0295 -1634.7444 0.0000 7608.9772 0.0000 10753.8078 0.0000 10753.8078 10753.8078 0.0000 LINE MINIMIZER BRACKET: DX 3.90797e-05 4.34219e-06 DU -0.015763 1.85705e-05 DUDX -767.333 -37.9258 43.0991 LINE MINIMIZER REDUCING GRADIENT FROM 8346.63 TO 8.34663 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 170.8727 1258.6312 2878.0611 530.4774 -37.0935 -1637.5016 0.0000 7609.7421 0.0000 10773.1893 0.0000 10773.1893 10773.1893 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00189724 DU 0 19.3815 DUDX -8346.63 -8346.63 28816.9 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 166.4381 1257.3880 2862.3379 529.1867 -37.0444 -1635.4287 0.0000 7609.1444 0.0000 10752.0221 0.0000 10752.0221 10752.0221 0.0000 LINE MINIMIZER BRACKET: DX 0.000426553 0.00147069 DU -1.78575 21.1672 DUDX -8346.63 -20.5707 28816.9 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 166.6012 1257.3354 2862.5897 529.2071 -37.0494 -1635.6560 0.0000 7609.2027 0.0000 10752.2306 0.0000 10752.2306 10752.2306 0.0000 LINE MINIMIZER BRACKET: DX 0.000426553 0.000147069 DU -1.78575 0.208594 DUDX -8346.63 -20.5707 2857.58 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 166.4516 1257.3810 2862.3499 529.1876 -37.0449 -1635.4516 0.0000 7609.1502 0.0000 10752.0239 0.0000 10752.0239 10752.0239 0.0000 LINE MINIMIZER BRACKET: DX 0.000426553 1.47069e-05 DU -1.78575 0.00181387 DUDX -8346.63 -20.5707 267.105 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 166.4394 1257.3873 2862.3389 529.1868 -37.0444 -1635.4310 0.0000 7609.1450 0.0000 10752.0221 0.0000 10752.0221 10752.0221 0.0000 LINE MINIMIZER BRACKET: DX 0.000426553 1.47069e-06 DU -1.78575 7.98051e-06 DUDX -8346.63 -20.5707 8.19514 LINE MINIMIZER REDUCING GRADIENT FROM 7393.05 TO 7.39305 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 170.9298 1256.5420 2883.8760 532.4737 -37.1011 -1639.5464 0.0000 7609.9640 0.0000 10777.1380 0.0000 10777.1380 10777.1380 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00208475 DU 0 25.116 DUDX -7393.05 -7393.05 31346.2 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: 570 166.5989 1256.7695 2861.7771 529.4484 -37.0556 -1636.2702 0.0000 7609.2966 0.0000 10750.5646 0.0000 10750.5646 10750.5646 0.0000 LINE MINIMIZER BRACKET: DX 0.000396407 0.00168835 DU -1.45746 26.5734 DUDX -7393.05 35.5921 31346.2 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 166.5683 1256.8216 2861.7341 529.4145 -37.0545 -1636.1875 0.0000 7609.2813 0.0000 10750.5779 0.0000 10750.5779 10750.5779 0.0000 LINE MINIMIZER BRACKET: DX 3.96407e-05 0.00168835 DU -0.013267 26.5734 DUDX -706.134 35.5921 31346.2 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 166.5957 1256.7746 2861.7718 529.4449 -37.0555 -1636.2619 0.0000 7609.2950 0.0000 10750.5646 0.0000 10750.5646 10750.5646 0.0000 LINE MINIMIZER BRACKET: DX 3.56766e-05 3.96407e-06 DU -0.0132677 7.55083e-07 DUDX -706.134 -38.5686 35.5921 LINE MINIMIZER REDUCING GRADIENT FROM 7155.98 TO 7.15598 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 169.5993 1258.0159 2876.4676 529.8204 -37.0996 -1639.4991 0.0000 7610.2325 0.0000 10767.5370 0.0000 10767.5370 10767.5370 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212528 DU 0 16.9724 DUDX -7155.98 -7155.98 23139.4 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 166.4520 1256.5863 2861.1827 529.1855 -37.0665 -1637.0861 0.0000 7609.5117 0.0000 10748.7656 0.0000 10748.7656 10748.7656 0.0000 LINE MINIMIZER BRACKET: DX 0.000502196 0.00162308 DU -1.799 18.7714 DUDX -7155.98 -6.43067 23139.4 LINE MINIMIZER REDUCING GRADIENT FROM 9007.75 TO 9.00775 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 168.4957 1254.7185 2871.1992 533.3461 -37.0989 -1640.5490 0.0000 7610.4902 0.0000 10760.6018 0.0000 10760.6018 10760.6018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165666 DU 0 11.8362 DUDX -9007.75 -9007.75 23266.2 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 166.3057 1255.6287 2860.1302 530.0328 -37.0761 -1638.1125 0.0000 7609.7791 0.0000 10746.6877 0.0000 10746.6877 10746.6877 0.0000 LINE MINIMIZER BRACKET: DX 0.000461939 0.00119472 DU -2.0779 13.9141 DUDX -9007.75 9.52387 23266.2 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 166.2954 1255.7093 2860.1013 529.9372 -37.0752 -1638.0120 0.0000 7609.7521 0.0000 10746.7081 0.0000 10746.7081 10746.7081 0.0000 LINE MINIMIZER BRACKET: DX 4.61939e-05 0.00119472 DU -0.0203659 13.9141 DUDX -891.648 9.52387 23266.2 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 166.3044 1255.6366 2860.1260 530.0231 -37.0760 -1638.1025 0.0000 7609.7764 0.0000 10746.6879 0.0000 10746.6879 10746.6879 0.0000 LINE MINIMIZER BRACKET: DX 4.61939e-06 0.00119472 DU -0.000156997 13.9141 DUDX -80.5874 9.52387 23266.2 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 166.3055 1255.6296 2860.1297 530.0317 -37.0761 -1638.1114 0.0000 7609.7788 0.0000 10746.6877 0.0000 10746.6877 10746.6877 0.0000 LINE MINIMIZER BRACKET: DX 5.05563e-07 0.00119472 DU -1.1429e-05 13.9141 DUDX -0.33818 9.52387 23266.2 LINE MINIMIZER REDUCING GRADIENT FROM 10511.5 TO 10.5115 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: 580 167.5464 1255.2002 2867.9539 530.3473 -37.1276 -1641.2819 0.0000 7610.8326 0.0000 10753.4708 0.0000 10753.4708 10753.4708 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140042 DU 0 6.7831 DUDX -10511.5 -10511.5 20216 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 166.1648 1255.0603 2859.3152 529.8459 -37.0945 -1639.2588 0.0000 7610.1334 0.0000 10744.1663 0.0000 10744.1663 10744.1663 0.0000 LINE MINIMIZER BRACKET: DX 0.000479335 0.000921084 DU -2.52137 9.30446 DUDX -10511.5 -5.69107 20216 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 12102.1 TO 12.1021 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 214.1631 1276.3512 3499.9842 583.3773 -37.1285 -1637.2455 0.0000 7610.2142 0.0000 11509.7161 0.0000 11509.7161 11509.7161 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00455883 DU 0 765.55 DUDX -12102.1 -12102.1 338409 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 166.3881 1254.2497 2862.4568 530.4499 -37.0979 -1639.3565 0.0000 7610.1385 0.0000 10747.2286 0.0000 10747.2286 10747.2286 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000455883 DU 0 3.06226 DUDX -12102.1 -12102.1 25475.7 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 166.1270 1254.7302 2858.7590 529.9229 -37.0956 -1639.2974 0.0000 7610.1350 0.0000 10743.2811 0.0000 10743.2811 10743.2811 0.0000 LINE MINIMIZER BRACKET: DX 0.000146582 0.000309301 DU -0.885261 3.94752 DUDX -12102.1 19.0365 25475.7 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 166.1261 1254.7603 2858.7476 529.9102 -37.0955 -1639.2939 0.0000 7610.1348 0.0000 10743.2897 0.0000 10743.2897 10743.2897 0.0000 LINE MINIMIZER BRACKET: DX 1.46582e-05 0.000309301 DU -0.00857785 3.94752 DUDX -1191.77 19.0365 25475.7 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 166.1269 1254.7332 2858.7572 529.9215 -37.0956 -1639.2971 0.0000 7610.1350 0.0000 10743.2811 0.0000 10743.2811 10743.2811 0.0000 LINE MINIMIZER BRACKET: DX 1.46582e-06 0.000309301 DU -3.82036e-05 3.94752 DUDX -102.028 19.0365 25475.7 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 166.1270 1254.7309 2858.7586 529.9226 -37.0956 -1639.2974 0.0000 7610.1350 0.0000 10743.2811 0.0000 10743.2811 10743.2811 0.0000 LINE MINIMIZER BRACKET: DX 1.15646e-06 3.09361e-07 DU -6.57683e-05 2.75647e-05 DUDX -102.028 -6.51394 19.0365 LINE MINIMIZER REDUCING GRADIENT FROM 2300.71 TO 2.30071 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 743.3569 1470.4983 3631.1381 590.1315 -37.3101 -1628.2936 0.0000 7611.0543 0.0000 12380.5754 0.0000 12380.5754 12380.5754 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0250349 DU 0 1637.29 DUDX -2300.71 -2300.71 131935 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 171.0472 1256.2446 2865.5555 527.8921 -37.1164 -1639.1956 0.0000 7610.2179 0.0000 10754.6454 0.0000 10754.6454 10754.6454 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250349 DU 0 11.3643 DUDX -2300.71 -2300.71 11380.8 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: 590 166.1329 1254.6739 2858.7822 529.4536 -37.0991 -1639.2957 0.0000 7610.1488 0.0000 10742.7965 0.0000 10742.7965 10742.7965 0.0000 LINE MINIMIZER BRACKET: DX 0.000421033 0.00208246 DU -0.484544 11.8489 DUDX -2300.71 -0.837254 11380.8 LINE MINIMIZER REDUCING GRADIENT FROM 2056.94 TO 2.05694 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 547.9252 1457.1037 3469.6015 599.1651 -37.2680 -1631.6940 0.0000 7611.4459 0.0000 12016.2794 0.0000 12016.2794 12016.2794 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0235833 DU 0 1273.48 DUDX -2056.94 -2056.94 109166 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 169.3633 1254.9445 2863.2652 530.2718 -37.1153 -1639.6787 0.0000 7610.2694 0.0000 10751.3200 0.0000 10751.3200 10751.3200 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235833 DU 0 8.52352 DUDX -2056.94 -2056.94 9280.56 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 166.1428 1254.3940 2858.6363 529.4994 -37.1020 -1639.3840 0.0000 7610.1705 0.0000 10742.3569 0.0000 10742.3569 10742.3569 0.0000 LINE MINIMIZER BRACKET: DX 0.000427686 0.00193065 DU -0.43959 8.96311 DUDX -2056.94 1.19423 9280.56 LINE MINIMIZER REDUCING GRADIENT FROM 1856.57 TO 1.85657 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 562.3942 1589.5531 3880.6338 634.6009 -37.2311 -1612.2846 0.0000 7612.5619 0.0000 12630.2281 0.0000 12630.2281 12630.2281 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0288016 DU 0 1887.87 DUDX -1856.57 -1856.57 132400 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 168.3111 1257.5138 2866.7268 529.1789 -37.1142 -1638.5946 0.0000 7610.3933 0.0000 10756.4151 0.0000 10756.4151 10756.4151 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00288016 DU 0 14.0581 DUDX -1856.57 -1856.57 11628.5 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 165.9480 1254.4229 2858.5070 529.3132 -37.1037 -1639.3004 0.0000 7610.2010 0.0000 10741.9880 0.0000 10741.9880 10741.9880 0.0000 LINE MINIMIZER BRACKET: DX 0.000396821 0.00248334 DU -0.368918 14.4271 DUDX -1856.57 -2.51254 11628.5 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 165.9063 1254.5062 2858.6279 529.2198 -37.1047 -1639.2439 0.0000 7610.2201 0.0000 10742.1315 0.0000 10742.1315 10742.1315 0.0000 LINE MINIMIZER BRACKET: DX 0.000396821 0.000248334 DU -0.368918 0.143527 DUDX -1856.57 -2.51254 1158.52 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 165.9410 1254.4290 2858.5121 529.3031 -37.1038 -1639.2949 0.0000 7610.2029 0.0000 10741.9894 0.0000 10741.9894 10741.9894 0.0000 LINE MINIMIZER BRACKET: DX 0.000396821 2.48334e-05 DU -0.368918 0.00138526 DUDX -1856.57 -2.51254 113.565 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 165.9472 1254.4235 2858.5074 529.3122 -37.1037 -1639.2998 0.0000 7610.2011 0.0000 10741.9880 0.0000 10741.9880 10741.9880 0.0000 LINE MINIMIZER BRACKET: DX 2.48334e-06 2.23501e-05 DU -6.72149e-06 0.00139198 DUDX -2.51254 9.09498 113.565 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 0.0198876 s/step 0.23018 days/ns 88.8633 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 165.9475 1254.4233 2858.5073 529.3126 -37.1037 -1639.3000 0.0000 7610.2011 0.0000 10741.9880 0.0000 10741.9880 10741.9880 0.0000 LINE MINIMIZER BRACKET: DX 9.56902e-07 2.23501e-05 DU -7.55781e-06 0.00139198 DUDX 4.62228 9.09498 113.565 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 165.9472 1254.4235 2858.5074 529.3122 -37.1037 -1639.2998 0.0000 7610.2011 0.0000 10741.9880 0.0000 10741.9880 10741.9880 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1722.55 TO 1.72255 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 425.6505 1431.0973 3306.7123 584.4253 -37.1833 -1632.1513 0.0000 7612.4737 0.0000 11691.0244 0.0000 11691.0244 11691.0244 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0228197 DU 0 949.036 DUDX -1722.55 -1722.55 84403.5 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 167.5452 1255.2061 2861.7283 530.1799 -37.1111 -1639.9326 0.0000 7610.4182 0.0000 10748.0339 0.0000 10748.0339 10748.0339 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228197 DU 0 6.04589 DUDX -1722.55 -1722.55 7018.14 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 165.8352 1254.2812 2858.3924 529.4018 -37.1051 -1639.4482 0.0000 7610.2437 0.0000 10741.6010 0.0000 10741.6010 10741.6010 0.0000 LINE MINIMIZER BRACKET: DX 0.000449547 0.00183242 DU -0.386958 6.43284 DUDX -1722.55 0.795744 7018.14 LINE MINIMIZER REDUCING GRADIENT FROM 1784.3 TO 1.7843 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 321.3600 1376.4155 3219.2321 544.7557 -37.1895 -1635.1167 0.0000 7612.5903 0.0000 11402.0474 0.0000 11402.0474 11402.0474 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0173293 DU 0 660.446 DUDX -1784.3 -1784.3 77875.9 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 167.3436 1256.1404 2861.2005 527.3321 -37.1135 -1639.9611 0.0000 7610.4707 0.0000 10745.4127 0.0000 10745.4127 10745.4127 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173293 DU 0 3.81166 DUDX -1784.3 -1784.3 6186.56 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 165.9017 1254.4974 2858.3809 528.8684 -37.1070 -1639.5812 0.0000 7610.2944 0.0000 10741.2546 0.0000 10741.2546 10741.2546 0.0000 LINE MINIMIZER BRACKET: DX 0.000388076 0.00134486 DU -0.346459 4.15811 DUDX -1784.3 -1.05839 6186.56 LINE MINIMIZER REDUCING GRADIENT FROM 1501.03 TO 1.50103 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 300.7847 1317.9160 3043.6411 553.4944 -37.1357 -1642.2628 0.0000 7612.6466 0.0000 11149.0842 0.0000 11149.0842 11149.0842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0166527 DU 0 407.83 DUDX -1501.03 -1501.03 50263.3 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 167.9109 1253.6288 2859.3548 529.3609 -37.1100 -1640.5557 0.0000 7610.5239 0.0000 10743.1135 0.0000 10743.1135 10743.1135 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166527 DU 0 1.85893 DUDX -1501.03 -1501.03 3731.82 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: 610 166.2168 1254.0846 2858.2550 528.9645 -37.1079 -1639.8767 0.0000 7610.3601 0.0000 10740.8964 0.0000 10740.8964 10740.8964 0.0000 LINE MINIMIZER BRACKET: DX 0.000477517 0.00118776 DU -0.358223 2.21715 DUDX -1501.03 0.588758 3731.82 LINE MINIMIZER REDUCING GRADIENT FROM 1516.82 TO 1.51682 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 247.7898 1309.8953 3029.8604 541.2416 -37.0765 -1641.7561 0.0000 7612.8535 0.0000 11062.8081 0.0000 11062.8081 11062.8081 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0141451 DU 0 321.912 DUDX -1516.82 -1516.82 46958.5 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 167.2675 1254.4894 2859.0764 528.4761 -37.1049 -1640.6192 0.0000 7610.6044 0.0000 10742.1897 0.0000 10742.1897 10742.1897 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141451 DU 0 1.29333 DUDX -1516.82 -1516.82 3345.55 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 166.3753 1254.0874 2858.1201 528.7712 -37.1070 -1640.1216 0.0000 7610.4362 0.0000 10740.5617 0.0000 10740.5617 10740.5617 0.0000 LINE MINIMIZER BRACKET: DX 0.000441263 0.000973245 DU -0.334658 1.62799 DUDX -1516.82 -0.050663 3345.55 LINE MINIMIZER REDUCING GRADIENT FROM 1668.41 TO 1.66841 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 230.8470 1297.4088 2983.9493 539.7213 -37.1267 -1642.1834 0.0000 7612.9344 0.0000 10985.5507 0.0000 10985.5507 10985.5507 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0115934 DU 0 244.989 DUDX -1668.41 -1668.41 43927.3 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 166.8800 1254.1955 2858.8439 528.5826 -37.1091 -1640.8067 0.0000 7610.6814 0.0000 10741.2676 0.0000 10741.2676 10741.2676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115934 DU 0 0.705937 DUDX -1668.41 -1668.41 2886.99 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 166.4074 1254.0180 2858.0796 528.6691 -37.1077 -1640.3849 0.0000 7610.5259 0.0000 10740.2074 0.0000 10740.2074 10740.2074 0.0000 LINE MINIMIZER BRACKET: DX 0.000424676 0.00073466 DU -0.354348 1.06028 DUDX -1668.41 -0.232555 2886.99 LINE MINIMIZER REDUCING GRADIENT FROM 1640.52 TO 1.64052 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 218.9166 1290.9463 2971.5680 536.7193 -37.0694 -1645.3861 0.0000 7613.0437 0.0000 10948.7384 0.0000 10948.7384 10948.7384 0.0000 LINE MINIMIZER BRACKET: DX 0 0.01084 DU 0 208.531 DUDX -1640.52 -1640.52 40053.2 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 166.8477 1254.3013 2858.8970 528.2867 -37.1041 -1641.3075 0.0000 7610.7734 0.0000 10740.6944 0.0000 10740.6944 10740.6944 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001084 DU 0 0.487091 DUDX -1640.52 -1640.52 2539.53 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 166.4532 1254.0388 2858.1203 528.4876 -37.1063 -1640.7582 0.0000 7610.6229 0.0000 10739.8583 0.0000 10739.8583 10739.8583 0.0000 LINE MINIMIZER BRACKET: DX 0.000425462 0.000658535 DU -0.349019 0.836111 DUDX -1640.52 -0.0981833 2539.53 LINE MINIMIZER REDUCING GRADIENT FROM 1604.5 TO 1.6045 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: 620 223.1610 1285.3609 2967.2938 538.4724 -37.0745 -1646.1831 0.0000 7613.1108 0.0000 10944.1412 0.0000 10944.1412 10944.1412 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102927 DU 0 204.283 DUDX -1604.5 -1604.5 41255.5 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 167.2773 1253.9036 2858.7485 528.4029 -37.1033 -1641.6802 0.0000 7610.8673 0.0000 10740.4161 0.0000 10740.4161 10740.4161 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102927 DU 0 0.557779 DUDX -1604.5 -1604.5 2688.68 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 166.6355 1253.9033 2858.0870 528.4277 -37.1052 -1641.1127 0.0000 7610.7141 0.0000 10739.5497 0.0000 10739.5497 10739.5497 0.0000 LINE MINIMIZER BRACKET: DX 0.000384704 0.000644569 DU -0.308678 0.866457 DUDX -1604.5 -0.136667 2688.68 LINE MINIMIZER REDUCING GRADIENT FROM 1390.31 TO 1.39031 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 225.0080 1282.9239 2952.6116 541.1045 -37.1618 -1647.9504 0.0000 7613.1082 0.0000 10929.6441 0.0000 10929.6441 10929.6441 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0109705 DU 0 190.094 DUDX -1390.31 -1390.31 35945.3 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 167.5676 1253.7140 2858.4134 528.6807 -37.1111 -1642.1272 0.0000 7610.9493 0.0000 10740.0866 0.0000 10740.0866 10740.0866 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109705 DU 0 0.536947 DUDX -1390.31 -1390.31 2368.44 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 166.8534 1253.7532 2857.9691 528.4948 -37.1074 -1641.4965 0.0000 7610.8010 0.0000 10739.2677 0.0000 10739.2677 10739.2677 0.0000 LINE MINIMIZER BRACKET: DX 0.000405699 0.000691347 DU -0.281941 0.818889 DUDX -1390.31 0.216856 2368.44 LINE MINIMIZER REDUCING GRADIENT FROM 1144.48 TO 1.14448 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 216.9918 1283.7477 2952.1568 539.2968 -37.1902 -1648.6245 0.0000 7613.0162 0.0000 10919.3946 0.0000 10919.3946 10919.3946 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0120946 DU 0 180.127 DUDX -1144.48 -1144.48 30888 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 167.4026 1253.8318 2858.4963 528.6798 -37.1159 -1642.4873 0.0000 7611.0185 0.0000 10739.8258 0.0000 10739.8258 10739.8258 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120946 DU 0 0.558068 DUDX -1144.48 -1144.48 2067.38 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 166.9356 1253.7068 2857.9294 528.5379 -37.1104 -1641.8566 0.0000 7610.8784 0.0000 10739.0211 0.0000 10739.0211 10739.0211 0.0000 LINE MINIMIZER BRACKET: DX 0.000430977 0.000778488 DU -0.246622 0.80469 DUDX -1144.48 -0.00904447 2067.38 LINE MINIMIZER REDUCING GRADIENT FROM 1221.44 TO 1.22144 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 201.4755 1281.5394 2938.0291 538.1714 -37.1931 -1648.6696 0.0000 7612.9113 0.0000 10886.2639 0.0000 10886.2639 10886.2639 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102999 DU 0 147.243 DUDX -1221.44 -1221.44 29797.8 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: 630 167.1002 1254.1135 2858.2503 528.6991 -37.1189 -1642.7604 0.0000 7611.0778 0.0000 10739.3616 0.0000 10739.3616 10739.3616 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102999 DU 0 0.340484 DUDX -1221.44 -1221.44 1882.67 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 166.9134 1253.8038 2857.8515 528.5800 -37.1138 -1642.2182 0.0000 7610.9568 0.0000 10738.7735 0.0000 10738.7735 10738.7735 0.0000 LINE MINIMIZER BRACKET: DX 0.000405305 0.000624688 DU -0.247553 0.588037 DUDX -1221.44 -0.0303699 1882.67 LINE MINIMIZER REDUCING GRADIENT FROM 1157.35 TO 1.15735 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 199.5830 1276.0052 2899.8081 531.6734 -37.1771 -1648.6595 0.0000 7612.7694 0.0000 10834.0024 0.0000 10834.0024 10834.0024 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0097639 DU 0 95.2289 DUDX -1157.35 -1157.35 20656.6 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 167.1166 1254.0472 2858.1828 528.3870 -37.1203 -1643.0387 0.0000 7611.1347 0.0000 10738.7092 0.0000 10738.7092 10738.7092 0.0000 LINE MINIMIZER BRACKET: DX 0.00097639 0.00878751 DU -0.0642906 95.2931 DUDX -1157.35 1025.61 20656.6 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 166.9364 1253.8781 2857.9200 528.4638 -37.1173 -1642.6581 0.0000 7611.0510 0.0000 10738.4740 0.0000 10738.4740 10738.4740 0.0000 LINE MINIMIZER BRACKET: DX 0.000517647 0.000458743 DU -0.29954 0.235249 DUDX -1157.35 -0.00383157 1025.61 LINE MINIMIZER REDUCING GRADIENT FROM 1079.76 TO 1.07976 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 190.4555 1266.2636 2908.4286 537.1760 -37.2004 -1648.3947 0.0000 7612.6002 0.0000 10829.3287 0.0000 10829.3287 10829.3287 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00929055 DU 0 90.8547 DUDX -1079.76 -1079.76 20626.3 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 167.4100 1253.6329 2857.9458 528.7852 -37.1258 -1643.3705 0.0000 7611.2029 0.0000 10738.4805 0.0000 10738.4805 10738.4805 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000929055 DU 0 0.00646933 DUDX -1079.76 -1079.76 1093.61 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 167.1195 1253.7151 2857.7931 528.6082 -37.1215 -1643.0159 0.0000 7611.1264 0.0000 10738.2248 0.0000 10738.2248 10738.2248 0.0000 LINE MINIMIZER BRACKET: DX 0.000461551 0.000467504 DU -0.249174 0.255643 DUDX -1079.76 0.012807 1093.61 LINE MINIMIZER REDUCING GRADIENT FROM 1350.25 TO 1.35025 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 186.4342 1268.8221 2882.9186 530.7088 -37.1755 -1648.2210 0.0000 7612.4554 0.0000 10795.9427 0.0000 10795.9427 10795.9427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00679733 DU 0 57.7178 DUDX -1350.25 -1350.25 18323.7 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 167.4565 1253.9608 2857.5704 528.4930 -37.1271 -1643.6339 0.0000 7611.2567 0.0000 10737.9764 0.0000 10737.9764 10737.9764 0.0000 LINE MINIMIZER BRACKET: DX 0.000679733 0.0061176 DU -0.248398 57.9662 DUDX -1350.25 619.288 18323.7 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: 640 167.3123 1253.8532 2857.5748 528.5214 -37.1253 -1643.4419 0.0000 7611.2157 0.0000 10737.9102 0.0000 10737.9102 10737.9102 0.0000 LINE MINIMIZER BRACKET: DX 0.000465992 0.000213741 DU -0.314604 0.0662068 DUDX -1350.25 0.00517579 619.288 LINE MINIMIZER REDUCING GRADIENT FROM 1431.06 TO 1.43106 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 181.8169 1261.8448 2887.2450 532.6047 -37.1710 -1647.0232 0.0000 7612.3524 0.0000 10791.6696 0.0000 10791.6696 10791.6696 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00595918 DU 0 53.7594 DUDX -1431.06 -1431.06 19467.8 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 167.4424 1253.6880 2857.6107 528.6212 -37.1300 -1643.8786 0.0000 7611.3269 0.0000 10737.6804 0.0000 10737.6804 10737.6804 0.0000 LINE MINIMIZER BRACKET: DX 0.000595918 0.00536326 DU -0.229799 53.9892 DUDX -1431.06 659.781 19467.8 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 167.3696 1253.7170 2857.5290 528.5823 -37.1286 -1643.7427 0.0000 7611.2917 0.0000 10737.6184 0.0000 10737.6184 10737.6184 0.0000 LINE MINIMIZER BRACKET: DX 0.000407869 0.00018805 DU -0.291837 0.0620378 DUDX -1431.06 -0.0190675 659.781 LINE MINIMIZER REDUCING GRADIENT FROM 1325.8 TO 1.3258 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 181.7588 1262.4374 2883.4474 530.4386 -37.1701 -1646.7523 0.0000 7612.2373 0.0000 10786.3973 0.0000 10786.3973 10786.3973 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00601837 DU 0 48.7789 DUDX -1325.8 -1325.8 17527.8 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 167.2973 1253.8320 2857.5850 528.5211 -37.1329 -1644.0983 0.0000 7611.3840 0.0000 10737.3882 0.0000 10737.3882 10737.3882 0.0000 LINE MINIMIZER BRACKET: DX 0.000601837 0.00541653 DU -0.230211 49.0091 DUDX -1325.8 560.873 17527.8 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 167.2838 1253.7802 2857.5094 528.5335 -37.1316 -1643.9938 0.0000 7611.3565 0.0000 10737.3380 0.0000 10737.3380 10737.3380 0.0000 LINE MINIMIZER BRACKET: DX 0.000422932 0.000178905 DU -0.280376 0.0501644 DUDX -1325.8 0.0167388 560.873 LINE MINIMIZER REDUCING GRADIENT FROM 1455.91 TO 1.45591 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 175.0180 1258.0130 2874.8156 530.1125 -37.1691 -1647.0403 0.0000 7612.1195 0.0000 10765.8692 0.0000 10765.8692 10765.8692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0052076 DU 0 28.5312 DUDX -1455.91 -1455.91 12413.8 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 167.2926 1253.7989 2857.3900 528.5152 -37.1357 -1644.3553 0.0000 7611.4344 0.0000 10736.9401 0.0000 10736.9401 10736.9401 0.0000 LINE MINIMIZER BRACKET: DX 0.000546659 0.00466094 DU -0.397936 28.9291 DUDX -1455.91 -0.0103288 12413.8 LINE MINIMIZER REDUCING GRADIENT FROM 2716.85 TO 2.71685 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 172.1964 1252.7590 2866.7878 530.0920 -37.1601 -1646.9525 0.0000 7612.1006 0.0000 10749.8231 0.0000 10749.8231 10749.8231 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00337315 DU 0 12.883 DUDX -2716.85 -2716.85 10362.7 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: 650 167.5761 1253.0687 2857.2624 528.6050 -37.1412 -1644.9530 0.0000 7611.5691 0.0000 10735.9871 0.0000 10735.9871 10735.9871 0.0000 LINE MINIMIZER BRACKET: DX 0.000701052 0.0026721 DU -0.952988 13.836 DUDX -2716.85 -1.68943 10362.7 LINE MINIMIZER REDUCING GRADIENT FROM 4863.54 TO 4.86354 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 171.1825 1254.3820 2868.1872 529.1881 -37.1584 -1647.0783 0.0000 7612.1775 0.0000 10750.8805 0.0000 10750.8805 10750.8805 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002214 DU 0 14.8934 DUDX -4863.54 -4863.54 18335.2 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 167.6984 1252.8854 2856.7142 528.4676 -37.1452 -1645.4572 0.0000 7611.6929 0.0000 10734.8560 0.0000 10734.8560 10734.8560 0.0000 LINE MINIMIZER BRACKET: DX 0.000464513 0.00174949 DU -1.13107 16.0245 DUDX -4863.54 -5.60996 18335.2 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 167.8316 1252.8795 2856.8982 528.4516 -37.1466 -1645.6391 0.0000 7611.7400 0.0000 10735.0152 0.0000 10735.0152 10735.0152 0.0000 LINE MINIMIZER BRACKET: DX 0.000464513 0.000174949 DU -1.13107 0.159164 DUDX -4863.54 -5.60996 1825.4 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 167.7095 1252.8833 2856.7229 528.4651 -37.1453 -1645.4756 0.0000 7611.6976 0.0000 10734.8575 0.0000 10734.8575 10734.8575 0.0000 LINE MINIMIZER BRACKET: DX 0.000464513 1.74949e-05 DU -1.13107 0.00149406 DUDX -4863.54 -5.60996 177.457 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 167.6995 1252.8852 2856.7149 528.4673 -37.1452 -1645.4591 0.0000 7611.6933 0.0000 10734.8560 0.0000 10734.8560 10734.8560 0.0000 LINE MINIMIZER BRACKET: DX 0.000464513 1.74949e-06 DU -1.13107 2.50632e-06 DUDX -4863.54 -5.60996 12.6964 LINE MINIMIZER REDUCING GRADIENT FROM 5716.94 TO 5.71694 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 170.8730 1251.9393 2867.4958 531.9076 -37.1565 -1647.7123 0.0000 7612.2665 0.0000 10749.6133 0.0000 10749.6133 10749.6133 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185631 DU 0 14.7573 DUDX -5716.94 -5716.94 21602.4 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 167.5999 1252.2330 2856.2887 528.9475 -37.1479 -1645.9835 0.0000 7611.8094 0.0000 10733.7470 0.0000 10733.7470 10733.7470 0.0000 LINE MINIMIZER BRACKET: DX 0.000388256 0.00146805 DU -1.10902 15.8663 DUDX -5716.94 3.65529 21602.4 LINE MINIMIZER REDUCING GRADIENT FROM 4807.37 TO 4.80737 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 168.9533 1255.3491 2870.5369 527.5264 -37.1713 -1646.7508 0.0000 7612.4079 0.0000 10750.8514 0.0000 10750.8514 10750.8514 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218331 DU 0 17.1044 DUDX -4807.37 -4807.37 20510 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 167.2318 1252.4433 2856.0635 528.4205 -37.1527 -1646.1792 0.0000 7611.9195 0.0000 10732.7466 0.0000 10732.7466 10732.7466 0.0000 LINE MINIMIZER BRACKET: DX 0.000415137 0.00176817 DU -1.00036 18.1048 DUDX -4807.37 -10.5083 20510 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: 660 167.1639 1252.5872 2856.3851 528.2326 -37.1547 -1646.2554 0.0000 7611.9670 0.0000 10732.9257 0.0000 10732.9257 10732.9257 0.0000 LINE MINIMIZER BRACKET: DX 0.000415137 0.000176817 DU -1.00036 0.179012 DUDX -4807.37 -10.5083 2035.39 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 167.2226 1252.4562 2856.0844 528.4007 -37.1529 -1646.1870 0.0000 7611.9243 0.0000 10732.7482 0.0000 10732.7482 10732.7482 0.0000 LINE MINIMIZER BRACKET: DX 0.000415137 1.76817e-05 DU -1.00036 0.00160731 DUDX -4807.37 -10.5083 194.008 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 167.2308 1252.4445 2856.0655 528.4185 -37.1528 -1646.1799 0.0000 7611.9200 0.0000 10732.7467 0.0000 10732.7467 10732.7467 0.0000 LINE MINIMIZER BRACKET: DX 0.000415137 1.76817e-06 DU -1.00036 1.52769e-05 DUDX -4807.37 -10.5083 9.9426 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 167.2315 1252.4436 2856.0640 528.4199 -37.1527 -1646.1794 0.0000 7611.9197 0.0000 10732.7466 0.0000 10732.7466 10732.7466 0.0000 LINE MINIMIZER BRACKET: DX 4.85174e-07 1.28299e-06 DU -3.85076e-06 1.91276e-05 DUDX -10.5083 -4.89676 9.9426 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 167.2314 1252.4437 2856.0642 528.4197 -37.1527 -1646.1794 0.0000 7611.9197 0.0000 10732.7466 0.0000 10732.7466 10732.7466 0.0000 LINE MINIMIZER BRACKET: DX 4.85174e-07 1.58606e-07 DU -3.85076e-06 4.01486e-06 DUDX -10.5083 -4.89676 -3.06227 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 167.2315 1252.4436 2856.0640 528.4199 -37.1527 -1646.1794 0.0000 7611.9197 0.0000 10732.7466 0.0000 10732.7466 10732.7466 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4969.62 TO 4.96962 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 168.9988 1252.1757 2864.7632 531.2046 -37.1912 -1648.1985 0.0000 7612.5041 0.0000 10744.2568 0.0000 10744.2568 10744.2568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00208547 DU 0 11.5102 DUDX -4969.62 -4969.62 15998.8 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 166.9549 1251.9416 2855.5846 528.8565 -37.1623 -1646.7094 0.0000 7612.0539 0.0000 10731.5198 0.0000 10731.5198 10731.5198 0.0000 LINE MINIMIZER BRACKET: DX 0.000494049 0.00159142 DU -1.22684 12.737 DUDX -4969.62 2.66186 15998.8 LINE MINIMIZER REDUCING GRADIENT FROM 6135.84 TO 6.13584 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 169.5148 1251.8912 2862.8958 528.7688 -37.2096 -1647.5313 0.0000 7612.6839 0.0000 10741.0136 0.0000 10741.0136 10741.0136 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166204 DU 0 9.49382 DUDX -6135.84 -6135.84 17578.5 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 166.9994 1251.4904 2855.0326 528.6133 -37.1750 -1646.9754 0.0000 7612.2125 0.0000 10730.1979 0.0000 10730.1979 10730.1979 0.0000 LINE MINIMIZER BRACKET: DX 0.00043037 0.00123167 DU -1.32191 10.8157 DUDX -6135.84 -6.00624 17578.5 LINE MINIMIZER REDUCING GRADIENT FROM 5614.93 TO 5.61493 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: 670 170.2068 1248.7235 2863.6880 531.4124 -37.2131 -1648.9843 0.0000 7612.8379 0.0000 10740.6713 0.0000 10740.6713 10740.6713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00178523 DU 0 10.4734 DUDX -5614.93 -5614.93 17336.7 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 167.1425 1250.4069 2854.6877 529.0716 -37.1847 -1647.5119 0.0000 7612.3612 0.0000 10728.9733 0.0000 10728.9733 10728.9733 0.0000 LINE MINIMIZER BRACKET: DX 0.00043652 0.00134871 DU -1.22457 11.6979 DUDX -5614.93 3.70582 17336.7 LINE MINIMIZER REDUCING GRADIENT FROM 5297.92 TO 5.29792 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 169.2517 1252.7194 2864.4404 527.9010 -37.2209 -1648.6013 0.0000 7613.0314 0.0000 10741.5216 0.0000 10741.5216 10741.5216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185056 DU 0 12.5483 DUDX -5297.92 -5297.92 18871.4 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 166.9782 1250.5439 2854.2561 528.6013 -37.1931 -1647.7940 0.0000 7612.5043 0.0000 10727.8967 0.0000 10727.8967 10727.8967 0.0000 LINE MINIMIZER BRACKET: DX 0.00040584 0.00144472 DU -1.07663 13.625 DUDX -5297.92 -6.11116 18871.4 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 167.0047 1250.6429 2854.4506 528.4628 -37.1960 -1647.8887 0.0000 7612.5558 0.0000 10728.0320 0.0000 10728.0320 10728.0320 0.0000 LINE MINIMIZER BRACKET: DX 0.00040584 0.000144472 DU -1.07663 0.135357 DUDX -5297.92 -6.11116 1879.86 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 166.9789 1250.5526 2854.2673 528.5867 -37.1934 -1647.8036 0.0000 7612.5094 0.0000 10727.8980 0.0000 10727.8980 10727.8980 0.0000 LINE MINIMIZER BRACKET: DX 0.00040584 1.44472e-05 DU -1.07663 0.00126487 DUDX -5297.92 -6.11116 182.44 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 166.9783 1250.5448 2854.2571 528.5998 -37.1931 -1647.7950 0.0000 7612.5048 0.0000 10727.8967 0.0000 10727.8967 10727.8967 0.0000 LINE MINIMIZER BRACKET: DX 0.00040584 1.44472e-06 DU -1.07663 2.3623e-05 DUDX -5297.92 -6.11116 12.7435 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 166.9782 1250.5441 2854.2562 528.6011 -37.1931 -1647.7942 0.0000 7612.5044 0.0000 10727.8967 0.0000 10727.8967 10727.8967 0.0000 LINE MINIMIZER BRACKET: DX 0.00040584 1.96525e-07 DU -1.07663 2.50391e-05 DUDX -5297.92 -6.11116 -3.54636 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 166.9782 1250.5439 2854.2561 528.6013 -37.1931 -1647.7940 0.0000 7612.5043 0.0000 10727.8967 0.0000 10727.8967 10727.8967 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5506.31 TO 5.50631 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 168.6295 1250.7110 2861.5023 531.0367 -37.2212 -1649.7727 0.0000 7613.1833 0.0000 10738.0690 0.0000 10738.0690 10738.0690 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175085 DU 0 10.1723 DUDX -5506.31 -5506.31 17102.4 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: 680 166.7435 1250.1949 2853.6528 528.9868 -37.2003 -1648.3174 0.0000 7612.6654 0.0000 10726.7257 0.0000 10726.7257 10726.7257 0.0000 LINE MINIMIZER BRACKET: DX 0.000425969 0.00132488 DU -1.17097 11.3432 DUDX -5506.31 7.13748 17102.4 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 166.7486 1250.2186 2853.6444 528.9423 -37.1996 -1648.2662 0.0000 7612.6492 0.0000 10726.7371 0.0000 10726.7371 10726.7371 0.0000 LINE MINIMIZER BRACKET: DX 4.25969e-05 0.00132488 DU -0.0114273 11.3432 DUDX -543.857 7.13748 17102.4 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 166.7439 1250.1972 2853.6512 528.9823 -37.2003 -1648.3123 0.0000 7612.6638 0.0000 10726.7258 0.0000 10726.7258 10726.7258 0.0000 LINE MINIMIZER BRACKET: DX 4.25969e-06 0.00132488 DU -0.000102235 11.3432 DUDX -47.9582 7.13748 17102.4 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 166.7436 1250.1952 2853.6526 528.9863 -37.2003 -1648.3168 0.0000 7612.6652 0.0000 10726.7257 0.0000 10726.7257 10726.7257 0.0000 LINE MINIMIZER BRACKET: DX 3.77148e-06 4.88206e-07 DU -0.000125416 2.31812e-05 DUDX -47.9582 0.823018 7.13748 LINE MINIMIZER REDUCING GRADIENT FROM 5298.8 TO 5.2988 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 168.4301 1250.4961 2861.7305 528.7563 -37.2394 -1649.7886 0.0000 7613.3924 0.0000 10735.7775 0.0000 10735.7775 10735.7775 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00178738 DU 0 9.05178 DUDX -5298.8 -5298.8 15444.6 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 166.6238 1249.8947 2853.3699 528.7231 -37.2107 -1648.7346 0.0000 7612.8469 0.0000 10725.5131 0.0000 10725.5131 10725.5131 0.0000 LINE MINIMIZER BRACKET: DX 0.000456958 0.00133042 DU -1.21256 10.2643 DUDX -5298.8 -6.52762 15444.6 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 166.6600 1249.8559 2853.5904 528.6729 -37.2137 -1648.8510 0.0000 7612.9004 0.0000 10725.6149 0.0000 10725.6149 10725.6149 0.0000 LINE MINIMIZER BRACKET: DX 0.000456958 0.000133042 DU -1.21256 0.101757 DUDX -5298.8 -6.52762 1536.18 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 166.6260 1249.8898 2853.3858 528.7176 -37.2110 -1648.7464 0.0000 7612.8523 0.0000 10725.5141 0.0000 10725.5141 10725.5141 0.0000 LINE MINIMIZER BRACKET: DX 0.000456958 1.33042e-05 DU -1.21256 0.000944809 DUDX -5298.8 -6.52762 147.707 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 166.6240 1249.8942 2853.3714 528.7226 -37.2107 -1648.7358 0.0000 7612.8475 0.0000 10725.5132 0.0000 10725.5132 10725.5132 0.0000 LINE MINIMIZER BRACKET: DX 0.000456958 1.33042e-06 DU -1.21256 1.98012e-05 DUDX -5298.8 -6.52762 8.89547 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 166.6238 1249.8946 2853.3701 528.7230 -37.2107 -1648.7348 0.0000 7612.8470 0.0000 10725.5131 0.0000 10725.5131 10725.5131 0.0000 LINE MINIMIZER BRACKET: DX 0.000456958 2.02805e-07 DU -1.21256 1.05573e-05 DUDX -5298.8 -6.52762 -4.17657 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: 690 166.6238 1249.8947 2853.3699 528.7231 -37.2107 -1648.7346 0.0000 7612.8469 0.0000 10725.5131 0.0000 10725.5131 10725.5131 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6177.32 TO 6.17732 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 169.3195 1247.2006 2859.2742 530.9404 -37.2488 -1650.7781 0.0000 7613.5880 0.0000 10732.2957 0.0000 10732.2957 10732.2957 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151879 DU 0 6.7826 DUDX -6177.32 -6177.32 15097.1 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 166.8049 1248.7270 2852.9766 529.1781 -37.2222 -1649.3689 0.0000 7613.0575 0.0000 10724.1530 0.0000 10724.1530 10724.1530 0.0000 LINE MINIMIZER BRACKET: DX 0.000440757 0.00107803 DU -1.3601 8.1427 DUDX -6177.32 4.341 15097.1 LINE MINIMIZER REDUCING GRADIENT FROM 5709.93 TO 5.70993 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 169.4578 1248.2784 2859.8809 530.3339 -37.2454 -1651.4791 0.0000 7613.8133 0.0000 10733.0398 0.0000 10733.0398 10733.0398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162805 DU 0 8.88675 DUDX -5709.93 -5709.93 16638.3 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 166.9383 1248.2473 2852.4349 529.2711 -37.2286 -1649.9458 0.0000 7613.2465 0.0000 10722.9637 0.0000 10722.9637 10722.9637 0.0000 LINE MINIMIZER BRACKET: DX 0.000416174 0.00121187 DU -1.18935 10.0761 DUDX -5709.93 -4.51902 16638.3 LINE MINIMIZER REDUCING GRADIENT FROM 5635.85 TO 5.63585 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 168.3135 1248.2203 2859.1317 530.3215 -37.2591 -1651.7174 0.0000 7613.9888 0.0000 10730.9992 0.0000 10730.9992 10730.9992 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164467 DU 0 8.03549 DUDX -5635.85 -5635.85 15406.8 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 166.8062 1247.8972 2851.9308 529.3413 -37.2372 -1650.4567 0.0000 7613.4409 0.0000 10721.7226 0.0000 10721.7226 10721.7226 0.0000 LINE MINIMIZER BRACKET: DX 0.000440478 0.00120419 DU -1.24106 9.27655 DUDX -5635.85 0.525141 15406.8 LINE MINIMIZER REDUCING GRADIENT FROM 6034.87 TO 6.03487 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 167.7111 1248.6419 2857.2587 529.3008 -37.2628 -1652.2017 0.0000 7614.1872 0.0000 10727.6353 0.0000 10727.6353 10727.6353 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153064 DU 0 5.91269 DUDX -6034.87 -6034.87 13768.7 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 166.4025 1247.7578 2851.6145 529.1448 -37.2455 -1651.0241 0.0000 7613.6636 0.0000 10720.3137 0.0000 10720.3137 10720.3137 0.0000 LINE MINIMIZER BRACKET: DX 0.00046663 0.00106401 DU -1.4089 7.32159 DUDX -6034.87 -2.94233 13768.7 LINE MINIMIZER REDUCING GRADIENT FROM 6180.59 TO 6.18059 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 168.0431 1245.4854 2859.5943 531.5218 -37.2786 -1652.7549 0.0000 7614.4079 0.0000 10729.0190 0.0000 10729.0190 10729.0190 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149282 DU 0 8.70524 DUDX -6180.59 -6180.59 17849.3 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 0.0198675 s/step 0.229948 days/ns 88.8633 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 166.3958 1246.8919 2851.1939 529.5491 -37.2544 -1651.5005 0.0000 7613.8507 0.0000 10719.1265 0.0000 10719.1265 10719.1265 0.0000 LINE MINIMIZER BRACKET: DX 0.000384053 0.00110876 DU -1.18722 9.89246 DUDX -6180.59 -1.63634 17849.3 LINE MINIMIZER REDUCING GRADIENT FROM 6122.15 TO 6.12215 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 168.0716 1245.3372 2853.5732 530.5950 -37.2836 -1654.1568 0.0000 7614.5981 0.0000 10720.7349 0.0000 10720.7349 10720.7349 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150455 DU 0 1.60839 DUDX -6122.15 -6122.15 8271.54 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 166.6133 1245.9254 2850.5572 529.8388 -37.2674 -1652.6657 0.0000 7614.1631 0.0000 10717.1646 0.0000 10717.1646 10717.1646 0.0000 LINE MINIMIZER BRACKET: DX 0.000640446 0.000864108 DU -1.96191 3.57031 DUDX -6122.15 -3.25272 8271.54 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 10665.2 TO 10.6652 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 290.8425 1311.1096 4586.7066 661.0230 -37.3674 -1640.4509 0.0000 7614.2986 0.0000 12786.1619 0.0000 12786.1619 12786.1619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00791348 DU 0 2069 DUDX -10665.2 -10665.2 522503 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 167.1423 1244.6517 2864.2892 530.2124 -37.2772 -1652.2084 0.0000 7614.1679 0.0000 10730.9779 0.0000 10730.9779 10730.9779 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000791348 DU 0 13.8133 DUDX -10665.2 -10665.2 45531.2 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 166.5123 1245.5526 2850.3078 529.6897 -37.2692 -1652.5919 0.0000 7614.1639 0.0000 10716.3650 0.0000 10716.3650 10716.3650 0.0000 LINE MINIMIZER BRACKET: DX 0.000150066 0.000641282 DU -0.799573 14.6128 DUDX -10665.2 8.3469 45531.2 LINE MINIMIZER REDUCING GRADIENT FROM 1915.31 TO 1.91531 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 822.1732 1528.5080 3966.0994 638.5261 -37.4437 -1640.0715 0.0000 7614.1928 0.0000 12891.9843 0.0000 12891.9843 12891.9843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0318407 DU 0 2175.62 DUDX -1915.31 -1915.31 137526 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 171.4059 1247.1866 2860.5357 529.4180 -37.2856 -1652.5684 0.0000 7614.1551 0.0000 10732.8473 0.0000 10732.8473 10732.8473 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00318407 DU 0 16.4823 DUDX -1915.31 -1915.31 12267.4 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 166.3852 1245.4274 2850.3466 529.5076 -37.2714 -1652.6046 0.0000 7614.1625 0.0000 10715.9532 0.0000 10715.9532 10715.9532 0.0000 LINE MINIMIZER BRACKET: DX 0.000429967 0.0027541 DU -0.411791 16.8941 DUDX -1915.31 -0.0955685 12267.4 LINE MINIMIZER REDUCING GRADIENT FROM 2129.27 TO 2.12927 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 454.9673 1442.0906 3350.0449 588.4486 -37.4179 -1643.0157 0.0000 7614.0460 0.0000 11769.1637 0.0000 11769.1637 11769.1637 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0216928 DU 0 1053.21 DUDX -2129.27 -2129.27 98690.3 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: 710 168.9970 1246.0773 2853.2283 529.9748 -37.2858 -1652.7278 0.0000 7614.1428 0.0000 10722.4066 0.0000 10722.4066 10722.4066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216928 DU 0 6.45333 DUDX -2129.27 -2129.27 8077.01 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 166.4475 1245.2148 2850.0706 529.5052 -37.2744 -1652.6502 0.0000 7614.1583 0.0000 10715.4716 0.0000 10715.4716 10715.4716 0.0000 LINE MINIMIZER BRACKET: DX 0.000452473 0.00171681 DU -0.481579 6.93491 DUDX -2129.27 0.518267 8077.01 LINE MINIMIZER REDUCING GRADIENT FROM 2112.34 TO 2.11234 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 305.1535 1368.7251 3146.6635 559.1076 -37.3416 -1647.8087 0.0000 7614.1335 0.0000 11308.6331 0.0000 11308.6331 11308.6331 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0156121 DU 0 593.161 DUDX -2112.34 -2112.34 77948.9 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 167.3525 1245.9256 2852.1981 529.0005 -37.2810 -1652.9012 0.0000 7614.1504 0.0000 10718.4448 0.0000 10718.4448 10718.4448 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156121 DU 0 2.97319 DUDX -2112.34 -2112.34 5921.62 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 166.4060 1245.1511 2850.0351 529.2979 -37.2762 -1652.7320 0.0000 7614.1561 0.0000 10715.0380 0.0000 10715.0380 10715.0380 0.0000 LINE MINIMIZER BRACKET: DX 0.000410508 0.00115071 DU -0.433615 3.40681 DUDX -2112.34 -0.16923 5921.62 LINE MINIMIZER REDUCING GRADIENT FROM 1752.8 TO 1.7528 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 259.6518 1313.0470 3101.6429 552.3986 -37.3673 -1647.6119 0.0000 7614.0719 0.0000 11155.8329 0.0000 11155.8329 11155.8329 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0139564 DU 0 440.795 DUDX -1752.8 -1752.8 64832.1 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 166.7933 1245.2596 2851.8869 529.2213 -37.2852 -1652.7788 0.0000 7614.1439 0.0000 10717.2410 0.0000 10717.2410 10717.2410 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139564 DU 0 2.20293 DUDX -1752.8 -1752.8 4911.06 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 166.3156 1245.0358 2850.0204 529.2264 -37.2785 -1652.7564 0.0000 7614.1528 0.0000 10714.7161 0.0000 10714.7161 10714.7161 0.0000 LINE MINIMIZER BRACKET: DX 0.000367171 0.00102847 DU -0.321894 2.52483 DUDX -1752.8 -0.477731 4911.06 LINE MINIMIZER REDUCING GRADIENT FROM 1559.86 TO 1.55986 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 222.9177 1287.6404 2951.8435 541.9372 -37.3508 -1649.6417 0.0000 7614.0832 0.0000 10931.4294 0.0000 10931.4294 10931.4294 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0124659 DU 0 216.713 DUDX -1559.86 -1559.86 36312.5 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 166.3260 1245.0827 2850.3935 529.3146 -37.2859 -1652.8410 0.0000 7614.1431 0.0000 10715.1330 0.0000 10715.1330 10715.1330 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124659 DU 0 0.416847 DUDX -1559.86 -1559.86 2228.87 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: 720 166.1681 1244.9418 2849.9098 529.2309 -37.2816 -1652.8019 0.0000 7614.1487 0.0000 10714.3158 0.0000 10714.3158 10714.3158 0.0000 LINE MINIMIZER BRACKET: DX 0.000513266 0.000733326 DU -0.400335 0.817182 DUDX -1559.86 -0.082337 2228.87 LINE MINIMIZER REDUCING GRADIENT FROM 1673.65 TO 1.67365 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 208.9379 1278.8794 2954.1436 542.0976 -37.2711 -1652.8756 0.0000 7614.1519 0.0000 10908.0638 0.0000 10908.0638 10908.0638 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0101905 DU 0 193.748 DUDX -1673.65 -1673.65 39690.2 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 166.2257 1244.9467 2850.3259 529.5101 -37.2806 -1653.1566 0.0000 7614.1465 0.0000 10714.7177 0.0000 10714.7177 10714.7177 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101905 DU 0 0.401874 DUDX -1673.65 -1673.65 2462.6 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 166.0786 1244.8530 2849.8103 529.3169 -37.2812 -1652.9547 0.0000 7614.1478 0.0000 10713.9707 0.0000 10713.9707 10713.9707 0.0000 LINE MINIMIZER BRACKET: DX 0.000412359 0.000606688 DU -0.345098 0.746972 DUDX -1673.65 -0.094339 2462.6 LINE MINIMIZER REDUCING GRADIENT FROM 1656.76 TO 1.65676 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 202.9329 1273.8090 2933.9756 535.4887 -37.2736 -1651.8942 0.0000 7614.3440 0.0000 10871.3825 0.0000 10871.3825 10871.3825 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00928803 DU 0 157.412 DUDX -1656.76 -1656.76 35541.5 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 166.1845 1244.9331 2850.2850 529.0400 -37.2807 -1653.1681 0.0000 7614.1650 0.0000 10714.1588 0.0000 10714.1588 10714.1588 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000928803 DU 0 0.188066 DUDX -1656.76 -1656.76 2062.2 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 166.0276 1244.8114 2849.8041 529.1689 -37.2810 -1653.0585 0.0000 7614.1554 0.0000 10713.6279 0.0000 10713.6279 10713.6279 0.0000 LINE MINIMIZER BRACKET: DX 0.000413825 0.000514977 DU -0.342846 0.530912 DUDX -1656.76 -0.114639 2062.2 LINE MINIMIZER REDUCING GRADIENT FROM 1470.94 TO 1.47094 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 203.4308 1266.1684 2931.4618 541.3471 -37.2712 -1655.4577 0.0000 7614.4956 0.0000 10864.1747 0.0000 10864.1747 10864.1747 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00946298 DU 0 150.547 DUDX -1470.94 -1470.94 33207.2 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 166.1427 1244.5962 2850.2946 529.5297 -37.2802 -1653.5845 0.0000 7614.1871 0.0000 10713.8857 0.0000 10713.8857 10713.8857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000946298 DU 0 0.257797 DUDX -1470.94 -1470.94 2015.49 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 165.9780 1244.6569 2849.8017 529.2979 -37.2807 -1653.2882 0.0000 7614.1687 0.0000 10713.3343 0.0000 10713.3343 10713.3343 0.0000 LINE MINIMIZER BRACKET: DX 0.000399212 0.000547086 DU -0.293592 0.551389 DUDX -1470.94 0.0871863 2015.49 LINE MINIMIZER REDUCING GRADIENT FROM 1388.98 TO 1.38898 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: 730 196.9692 1266.9519 2919.5329 536.0309 -37.3013 -1653.5027 0.0000 7614.7193 0.0000 10843.4002 0.0000 10843.4002 10843.4002 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00929197 DU 0 130.066 DUDX -1388.98 -1388.98 29394.6 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 166.1084 1244.9647 2849.8488 529.1780 -37.2830 -1653.5672 0.0000 7614.2215 0.0000 10713.4713 0.0000 10713.4713 10713.4713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000929197 DU 0 0.136991 DUDX -1388.98 -1388.98 1684.27 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 165.9553 1244.7431 2849.6328 529.2219 -37.2817 -1653.4214 0.0000 7614.1925 0.0000 10713.0425 0.0000 10713.0425 10713.0425 0.0000 LINE MINIMIZER BRACKET: DX 0.000420017 0.00050918 DU -0.29173 0.428721 DUDX -1388.98 -0.13074 1684.27 LINE MINIMIZER REDUCING GRADIENT FROM 1365.71 TO 1.36571 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 193.9988 1261.0089 2900.4799 539.6890 -37.2785 -1656.3087 0.0000 7614.8570 0.0000 10816.4462 0.0000 10816.4462 10816.4462 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00904132 DU 0 103.404 DUDX -1365.71 -1365.71 24206.8 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 166.2370 1244.4830 2849.5917 529.6460 -37.2816 -1653.9652 0.0000 7614.2567 0.0000 10712.9676 0.0000 10712.9676 10712.9676 0.0000 LINE MINIMIZER BRACKET: DX 0.000904132 0.00813719 DU -0.0749204 103.479 DUDX -1365.71 1199.76 24206.8 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 166.0356 1244.5525 2849.4684 529.4305 -37.2817 -1653.7179 0.0000 7614.2266 0.0000 10712.7139 0.0000 10712.7139 10712.7139 0.0000 LINE MINIMIZER BRACKET: DX 0.000481272 0.00042286 DU -0.328618 0.253697 DUDX -1365.71 0.0770804 1199.76 LINE MINIMIZER REDUCING GRADIENT FROM 1538.19 TO 1.53819 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 192.9032 1262.8960 2911.8674 528.8285 -37.2856 -1654.1472 0.0000 7615.0827 0.0000 10820.1452 0.0000 10820.1452 10820.1452 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00779634 DU 0 107.431 DUDX -1538.19 -1538.19 29109.3 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 166.4552 1244.5534 2849.9155 528.7641 -37.2824 -1654.0082 0.0000 7614.3098 0.0000 10712.7075 0.0000 10712.7075 10712.7075 0.0000 LINE MINIMIZER BRACKET: DX 0.000779634 0.00701671 DU -0.00646677 107.438 DUDX -1538.19 1521.93 29109.3 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 166.1836 1244.5020 2849.5326 529.0786 -37.2820 -1653.8707 0.0000 7614.2684 0.0000 10712.4125 0.0000 10712.4125 10712.4125 0.0000 LINE MINIMIZER BRACKET: DX 0.00039193 0.000387704 DU -0.301433 0.294967 DUDX -1538.19 -0.0532645 1521.93 LINE MINIMIZER REDUCING GRADIENT FROM 1299.6 TO 1.2996 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 202.0669 1257.0537 2905.7684 539.5424 -37.3442 -1656.2410 0.0000 7615.1456 0.0000 10825.9918 0.0000 10825.9918 10825.9918 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00896442 DU 0 113.579 DUDX -1299.6 -1299.6 26596.3 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: 740 166.8521 1243.7987 2849.6482 529.4883 -37.2885 -1654.3495 0.0000 7614.3536 0.0000 10712.5028 0.0000 10712.5028 10712.5028 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000896442 DU 0 0.0903617 DUDX -1299.6 -1299.6 1500.95 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 166.4131 1244.1215 2849.4333 529.2511 -37.2851 -1654.0996 0.0000 7614.3079 0.0000 10712.1422 0.0000 10712.1422 10712.1422 0.0000 LINE MINIMIZER BRACKET: DX 0.000415958 0.000480484 DU -0.270295 0.360657 DUDX -1299.6 0.132999 1500.95 LINE MINIMIZER REDUCING GRADIENT FROM 1057.43 TO 1.05743 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 202.5952 1269.3932 2929.4785 533.7567 -37.3505 -1653.9899 0.0000 7615.2355 0.0000 10859.1187 0.0000 10859.1187 10859.1187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0108947 DU 0 146.976 DUDX -1057.43 -1057.43 28016.3 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 166.8616 1244.4874 2849.5989 528.8638 -37.2919 -1654.3424 0.0000 7614.3978 0.0000 10712.5752 0.0000 10712.5752 10712.5752 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108947 DU 0 0.432958 DUDX -1057.43 -1057.43 1852.46 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 166.4947 1244.1989 2849.2919 529.0888 -37.2875 -1654.1944 0.0000 7614.3405 0.0000 10711.9329 0.0000 10711.9329 10711.9329 0.0000 LINE MINIMIZER BRACKET: DX 0.000395934 0.000693534 DU -0.209339 0.642297 DUDX -1057.43 -0.111605 1852.46 LINE MINIMIZER REDUCING GRADIENT FROM 1062.94 TO 1.06294 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 201.8405 1265.2273 2924.4956 538.2005 -37.3395 -1652.6450 0.0000 7615.2280 0.0000 10855.0074 0.0000 10855.0074 10855.0074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0109664 DU 0 143.075 DUDX -1062.94 -1062.94 27141.2 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 166.7309 1243.9127 2849.7564 529.1093 -37.2930 -1654.3270 0.0000 7614.4261 0.0000 10712.3152 0.0000 10712.3152 10712.3152 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109664 DU 0 0.382365 DUDX -1062.94 -1062.94 1760.26 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 166.4977 1244.0288 2849.2824 529.0733 -37.2896 -1654.2518 0.0000 7614.3726 0.0000 10711.7134 0.0000 10711.7134 10711.7134 0.0000 LINE MINIMIZER BRACKET: DX 0.000412886 0.000683758 DU -0.219442 0.601807 DUDX -1062.94 -0.0132984 1760.26 LINE MINIMIZER REDUCING GRADIENT FROM 959.688 TO 0.959688 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 202.2873 1275.8788 2911.1088 537.3247 -37.3229 -1653.8321 0.0000 7615.0839 0.0000 10850.5285 0.0000 10850.5285 10850.5285 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0122471 DU 0 138.815 DUDX -959.688 -959.688 23625.6 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 166.5447 1244.4845 2849.3579 529.0067 -37.2933 -1654.4969 0.0000 7614.4402 0.0000 10712.0438 0.0000 10712.0438 10712.0438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122471 DU 0 0.330428 DUDX -959.688 -959.688 1499.32 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: 750 166.4228 1244.1345 2849.1502 529.0237 -37.2911 -1654.3550 0.0000 7614.3989 0.0000 10711.4841 0.0000 10711.4841 10711.4841 0.0000 LINE MINIMIZER BRACKET: DX 0.000477981 0.000746734 DU -0.229354 0.559782 DUDX -959.688 -0.0124644 1499.32 LINE MINIMIZER REDUCING GRADIENT FROM 796.227 TO 0.796227 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 203.9343 1272.0619 2947.0850 540.0345 -37.3079 -1652.2323 0.0000 7614.8810 0.0000 10888.4564 0.0000 10888.4564 10888.4564 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0137317 DU 0 176.972 DUDX -796.227 -796.227 26550.9 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 166.6024 1244.2634 2849.5836 529.0744 -37.2931 -1654.4033 0.0000 7614.4437 0.0000 10712.2711 0.0000 10712.2711 10712.2711 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137317 DU 0 0.787085 DUDX -796.227 -796.227 1942.59 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 166.3932 1244.1110 2849.0614 529.0144 -37.2917 -1654.3750 0.0000 7614.4118 0.0000 10711.3251 0.0000 10711.3251 10711.3251 0.0000 LINE MINIMIZER BRACKET: DX 0.000399206 0.000973966 DU -0.158933 0.946018 DUDX -796.227 -0.00869526 1942.59 LINE MINIMIZER REDUCING GRADIENT FROM 817.744 TO 0.817744 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 208.1423 1267.1329 2916.7220 537.9009 -37.3088 -1653.4615 0.0000 7614.7000 0.0000 10853.8279 0.0000 10853.8279 10853.8279 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0125975 DU 0 142.503 DUDX -817.744 -817.744 23428.8 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 166.6038 1244.0695 2849.3239 529.1872 -37.2937 -1654.5043 0.0000 7614.4375 0.0000 10711.8238 0.0000 10711.8238 10711.8238 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125975 DU 0 0.49867 DUDX -817.744 -817.744 1609.44 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 166.3659 1244.0388 2848.9881 529.0549 -37.2924 -1654.4241 0.0000 7614.4204 0.0000 10711.1516 0.0000 10711.1516 10711.1516 0.0000 LINE MINIMIZER BRACKET: DX 0.000424422 0.000835326 DU -0.17354 0.67221 DUDX -817.744 -0.0266862 1609.44 LINE MINIMIZER REDUCING GRADIENT FROM 739.534 TO 0.739534 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 196.4308 1266.8626 2918.7409 533.1503 -37.3209 -1652.6221 0.0000 7614.5907 0.0000 10839.8322 0.0000 10839.8322 10839.8322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0131953 DU 0 128.681 DUDX -739.534 -739.534 20235.5 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 166.4976 1244.4370 2849.1615 528.7612 -37.2956 -1654.4361 0.0000 7614.4342 0.0000 10711.5598 0.0000 10711.5598 10711.5598 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131953 DU 0 0.40826 DUDX -739.534 -739.534 1358.44 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 166.3395 1244.1314 2848.8766 528.9335 -37.2935 -1654.4332 0.0000 7614.4252 0.0000 10710.9796 0.0000 10710.9796 10710.9796 0.0000 LINE MINIMIZER BRACKET: DX 0.000465157 0.000854372 DU -0.172012 0.580272 DUDX -739.534 -0.0420853 1358.44 LINE MINIMIZER REDUCING GRADIENT FROM 935.367 TO 0.935367 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: 760 188.0913 1257.0024 2895.5250 536.8266 -37.2761 -1654.2971 0.0000 7614.4920 0.0000 10800.3643 0.0000 10800.3643 10800.3643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00970953 DU 0 89.3847 DUDX -935.367 -935.367 19337.2 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 166.4508 1243.9180 2848.8847 529.2451 -37.2921 -1654.5792 0.0000 7614.4290 0.0000 10711.0563 0.0000 10711.0563 10711.0563 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000970953 DU 0 0.0767646 DUDX -935.367 -935.367 1093.55 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 166.3340 1243.9916 2848.7516 529.0640 -37.2929 -1654.5049 0.0000 7614.4269 0.0000 10710.7702 0.0000 10710.7702 10710.7702 0.0000 LINE MINIMIZER BRACKET: DX 0.00044764 0.000523313 DU -0.20934 0.286105 DUDX -935.367 -0.0166015 1093.55 LINE MINIMIZER REDUCING GRADIENT FROM 1178.97 TO 1.17897 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 179.8545 1252.1610 2875.3096 532.2637 -37.2681 -1653.2953 0.0000 7614.4764 0.0000 10763.5018 0.0000 10763.5018 10763.5018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00733176 DU 0 52.7316 DUDX -1178.97 -1178.97 15561.4 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 166.3690 1243.7063 2848.7818 529.0411 -37.2908 -1654.5167 0.0000 7614.4291 0.0000 10710.5197 0.0000 10710.5197 10710.5197 0.0000 LINE MINIMIZER BRACKET: DX 0.000733176 0.00659858 DU -0.250506 52.9821 DUDX -1178.97 495.671 15561.4 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 166.3282 1243.7652 2848.7120 529.0399 -37.2914 -1654.5163 0.0000 7614.4284 0.0000 10710.4660 0.0000 10710.4660 10710.4660 0.0000 LINE MINIMIZER BRACKET: DX 0.000516172 0.000217004 DU -0.304264 0.0537572 DUDX -1178.97 0.0320086 495.671 LINE MINIMIZER REDUCING GRADIENT FROM 1247.52 TO 1.24752 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 178.1112 1252.1543 2870.7343 531.3752 -37.2892 -1653.1431 0.0000 7614.4977 0.0000 10756.4405 0.0000 10756.4405 10756.4405 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00669973 DU 0 45.9745 DUDX -1247.52 -1247.52 14969.4 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 166.2951 1243.6341 2848.6109 528.9878 -37.2915 -1654.4952 0.0000 7614.4327 0.0000 10710.1736 0.0000 10710.1736 10710.1736 0.0000 LINE MINIMIZER BRACKET: DX 0.000669973 0.00602976 DU -0.292323 46.2668 DUDX -1247.52 374.973 14969.4 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 166.2788 1243.6452 2848.5887 528.9942 -37.2915 -1654.5024 0.0000 7614.4316 0.0000 10710.1446 0.0000 10710.1446 10710.1446 0.0000 LINE MINIMIZER BRACKET: DX 0.000515145 0.000154828 DU -0.321331 0.0290078 DUDX -1247.52 0.042915 374.973 LINE MINIMIZER REDUCING GRADIENT FROM 1426.22 TO 1.42622 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 178.7638 1253.0740 2876.6930 532.2258 -37.3052 -1652.4917 0.0000 7614.5164 0.0000 10765.4761 0.0000 10765.4761 10765.4761 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00574964 DU 0 55.3315 DUDX -1426.22 -1426.22 20664.1 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: 770 166.2359 1243.6537 2848.3585 528.9762 -37.2932 -1654.4082 0.0000 7614.4374 0.0000 10709.9604 0.0000 10709.9604 10709.9604 0.0000 LINE MINIMIZER BRACKET: DX 0.000574964 0.00517467 DU -0.184286 55.5158 DUDX -1426.22 785.142 20664.1 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 166.2183 1243.6269 2848.3627 528.9739 -37.2926 -1654.4443 0.0000 7614.4353 0.0000 10709.8802 0.0000 10709.8802 10709.8802 0.0000 LINE MINIMIZER BRACKET: DX 0.00037082 0.000204144 DU -0.264424 0.0801374 DUDX -1426.22 0.0394299 785.142 LINE MINIMIZER REDUCING GRADIENT FROM 1126.17 TO 1.12617 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 179.1512 1255.5461 2874.4497 529.0070 -37.3159 -1652.9197 0.0000 7614.5517 0.0000 10762.4701 0.0000 10762.4701 10762.4701 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00717491 DU 0 52.5899 DUDX -1126.17 -1126.17 15788.3 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 166.0424 1243.8924 2848.3042 528.6791 -37.2952 -1654.3883 0.0000 7614.4442 0.0000 10709.6787 0.0000 10709.6787 10709.6787 0.0000 LINE MINIMIZER BRACKET: DX 0.000717491 0.00645742 DU -0.201469 52.7913 DUDX -1126.17 564.598 15788.3 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 166.0648 1243.7809 2848.2579 528.7702 -37.2944 -1654.4094 0.0000 7614.4411 0.0000 10709.6111 0.0000 10709.6111 10709.6111 0.0000 LINE MINIMIZER BRACKET: DX 0.000477902 0.000239588 DU -0.269109 0.0676393 DUDX -1126.17 -0.00890004 564.598 LINE MINIMIZER REDUCING GRADIENT FROM 1253.05 TO 1.25305 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 177.2371 1252.0232 2871.3553 531.9570 -37.3111 -1653.5992 0.0000 7614.5970 0.0000 10756.2593 0.0000 10756.2593 10756.2593 0.0000 LINE MINIMIZER BRACKET: DX 0 0.006414 DU 0 46.6482 DUDX -1253.05 -1253.05 15796.9 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 165.9576 1243.7902 2848.0386 528.8223 -37.2964 -1654.4118 0.0000 7614.4538 0.0000 10709.3544 0.0000 10709.3544 10709.3544 0.0000 LINE MINIMIZER BRACKET: DX 0.0006414 0.0057726 DU -0.256707 46.9049 DUDX -1253.05 452.535 15796.9 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 165.9596 1243.7701 2848.0419 528.8027 -37.2958 -1654.4130 0.0000 7614.4504 0.0000 10709.3159 0.0000 10709.3159 10709.3159 0.0000 LINE MINIMIZER BRACKET: DX 0.000471215 0.000170185 DU -0.295212 0.0385044 DUDX -1253.05 0.00344448 452.535 LINE MINIMIZER REDUCING GRADIENT FROM 1441.03 TO 1.44103 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 176.6846 1249.9425 2869.1911 530.4988 -37.3091 -1654.0039 0.0000 7614.6445 0.0000 10749.6486 0.0000 10749.6486 10749.6486 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00559424 DU 0 40.3327 DUDX -1441.03 -1441.03 15859.6 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 165.9545 1243.6678 2847.9152 528.7401 -37.2975 -1654.4533 0.0000 7614.4668 0.0000 10708.9936 0.0000 10708.9936 10708.9936 0.0000 LINE MINIMIZER BRACKET: DX 0.000559424 0.00503482 DU -0.32232 40.655 DUDX -1441.03 288.732 15859.6 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: 780 165.9387 1243.6738 2847.9017 528.7470 -37.2972 -1654.4478 0.0000 7614.4640 0.0000 10708.9801 0.0000 10708.9801 10708.9801 0.0000 LINE MINIMIZER BRACKET: DX 0.000466047 9.33774e-05 DU -0.335816 0.0134958 DUDX -1441.03 -0.023342 288.732 LINE MINIMIZER REDUCING GRADIENT FROM 1795.78 TO 1.79578 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 176.5903 1246.2682 2868.3698 532.8733 -37.3515 -1654.6530 0.0000 7614.6792 0.0000 10746.7762 0.0000 10746.7762 10746.7762 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00453174 DU 0 37.7961 DUDX -1795.78 -1795.78 18452.1 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 166.0519 1243.2920 2847.7361 528.9138 -37.3030 -1654.5466 0.0000 7614.4823 0.0000 10708.6266 0.0000 10708.6266 10708.6266 0.0000 LINE MINIMIZER BRACKET: DX 0.000453174 0.00407856 DU -0.353441 38.1496 DUDX -1795.78 235.746 18452.1 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 166.0279 1243.3290 2847.7300 528.8916 -37.3023 -1654.5360 0.0000 7614.4802 0.0000 10708.6205 0.0000 10708.6205 10708.6205 0.0000 LINE MINIMIZER BRACKET: DX 0.000400581 5.25929e-05 DU -0.359621 0.00618045 DUDX -1795.78 0.0604603 235.746 LINE MINIMIZER REDUCING GRADIENT FROM 1664 TO 1.664 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 175.3096 1247.6071 2862.4843 532.2507 -37.3652 -1655.5036 0.0000 7614.7616 0.0000 10739.5446 0.0000 10739.5446 10739.5446 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00495046 DU 0 30.9241 DUDX -1664 -1664 14161.8 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 166.0407 1243.1391 2847.4903 529.0382 -37.3092 -1654.7182 0.0000 7614.5062 0.0000 10708.1871 0.0000 10708.1871 10708.1871 0.0000 LINE MINIMIZER BRACKET: DX 0.000520658 0.0044298 DU -0.433389 31.3575 DUDX -1664 -0.707435 14161.8 LINE MINIMIZER REDUCING GRADIENT FROM 2172.87 TO 2.17287 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 173.0960 1245.6302 2862.5053 534.8993 -37.3614 -1656.2146 0.0000 7614.8307 0.0000 10737.3856 0.0000 10737.3856 10737.3856 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0037156 DU 0 29.1985 DUDX -2172.87 -2172.87 17886.4 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 165.9989 1242.8003 2847.2149 529.4666 -37.3152 -1654.9533 0.0000 7614.5378 0.0000 10707.7500 0.0000 10707.7500 10707.7500 0.0000 LINE MINIMIZER BRACKET: DX 0.00040242 0.00331318 DU -0.437045 29.6355 DUDX -2172.87 0.749702 17886.4 LINE MINIMIZER REDUCING GRADIENT FROM 2015.71 TO 2.01571 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 172.3624 1250.2587 2859.6396 529.2916 -37.3650 -1655.9080 0.0000 7614.9728 0.0000 10733.2521 0.0000 10733.2521 10733.2521 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00391696 DU 0 25.5021 DUDX -2015.71 -2015.71 15052.9 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 165.8065 1243.0678 2847.0171 529.2616 -37.3215 -1655.1344 0.0000 7614.5855 0.0000 10707.2827 0.0000 10707.2827 10707.2827 0.0000 LINE MINIMIZER BRACKET: DX 0.000462999 0.00345396 DU -0.467356 25.9694 DUDX -2015.71 -2.97863 15052.9 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: 790 165.8275 1243.3746 2847.1602 529.1408 -37.3261 -1655.2576 0.0000 7614.6217 0.0000 10707.5410 0.0000 10707.5410 10707.5410 0.0000 LINE MINIMIZER BRACKET: DX 0.000462999 0.000345396 DU -0.467356 0.258378 DUDX -2015.71 -2.97863 1499.33 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 165.8023 1243.0944 2847.0202 529.2483 -37.3220 -1655.1471 0.0000 7614.5891 0.0000 10707.2851 0.0000 10707.2851 10707.2851 0.0000 LINE MINIMIZER BRACKET: DX 0.000462999 3.45396e-05 DU -0.467356 0.00247835 DUDX -2015.71 -2.97863 147.222 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 165.8061 1243.0705 2847.0173 529.2603 -37.3216 -1655.1356 0.0000 7614.5858 0.0000 10707.2827 0.0000 10707.2827 10707.2827 0.0000 LINE MINIMIZER BRACKET: DX 0.000462999 3.45396e-06 DU -0.467356 4.27848e-06 DUDX -2015.71 -2.97863 12.0411 LINE MINIMIZER REDUCING GRADIENT FROM 2186.73 TO 2.18673 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 172.7997 1244.8489 2861.2287 533.5836 -37.3613 -1657.1165 0.0000 7615.0919 0.0000 10733.0750 0.0000 10733.0750 10733.0750 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00352188 DU 0 25.7923 DUDX -2186.73 -2186.73 16828.3 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 165.7798 1242.7490 2846.8450 529.5734 -37.3265 -1655.4210 0.0000 7614.6405 0.0000 10706.8402 0.0000 10706.8402 10706.8402 0.0000 LINE MINIMIZER BRACKET: DX 0.000404901 0.00311697 DU -0.442422 26.2347 DUDX -2186.73 1.22416 16828.3 LINE MINIMIZER REDUCING GRADIENT FROM 2162.03 TO 2.16203 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 171.6236 1244.4444 2855.8502 533.1765 -37.3538 -1657.1801 0.0000 7615.2629 0.0000 10725.8236 0.0000 10725.8236 10725.8236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00351505 DU 0 18.9834 DUDX -2162.03 -2162.03 12968.7 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 165.7669 1242.4192 2846.5279 529.9208 -37.3309 -1655.7324 0.0000 7614.7253 0.0000 10706.2968 0.0000 10706.2968 10706.2968 0.0000 LINE MINIMIZER BRACKET: DX 0.000502446 0.0030126 DU -0.54348 19.5269 DUDX -2162.03 -1.17399 12968.7 LINE MINIMIZER REDUCING GRADIENT FROM 2808.23 TO 2.80823 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 170.4237 1244.1321 2855.3046 533.6016 -37.3507 -1658.4253 0.0000 7615.4172 0.0000 10723.1032 0.0000 10723.1032 10723.1032 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267354 DU 0 16.8065 DUDX -2808.23 -2808.23 15378.4 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 165.7504 1242.1345 2846.2343 530.3087 -37.3344 -1656.2037 0.0000 7614.8276 0.0000 10705.7174 0.0000 10705.7174 10705.7174 0.0000 LINE MINIMIZER BRACKET: DX 0.000412774 0.00226076 DU -0.579326 17.3858 DUDX -2808.23 1.07202 15378.4 LINE MINIMIZER REDUCING GRADIENT FROM 2572.58 TO 2.57258 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 170.0874 1245.1900 2854.9297 530.8262 -37.3717 -1658.3950 0.0000 7615.6030 0.0000 10720.8695 0.0000 10720.8695 10720.8695 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00287865 DU 0 15.1521 DUDX -2572.58 -2572.58 13109.6 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 0.019827 s/step 0.229479 days/ns 88.8633 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 165.6068 1242.1073 2846.1757 530.2208 -37.3411 -1656.6105 0.0000 7614.9501 0.0000 10705.1091 0.0000 10705.1091 10705.1091 0.0000 LINE MINIMIZER BRACKET: DX 0.000472523 0.00240613 DU -0.608321 15.7604 DUDX -2572.58 -1.99485 13109.6 LINE MINIMIZER REDUCING GRADIENT FROM 2855.69 TO 2.85569 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 170.5718 1244.1752 2855.8280 532.8493 -37.3644 -1658.9395 0.0000 7615.7739 0.0000 10722.8944 0.0000 10722.8944 10722.8944 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00257038 DU 0 17.7852 DUDX -2855.69 -2855.69 16703.3 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 165.4896 1241.9796 2845.9335 530.4368 -37.3450 -1656.9880 0.0000 7615.0662 0.0000 10704.5727 0.0000 10704.5727 10704.5727 0.0000 LINE MINIMIZER BRACKET: DX 0.000375457 0.00219492 DU -0.536371 18.3216 DUDX -2855.69 -1.62748 16703.3 LINE MINIMIZER REDUCING GRADIENT FROM 2465.15 TO 2.46515 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 168.3269 1242.3751 2850.8429 534.0235 -37.3769 -1659.6100 0.0000 7615.9579 0.0000 10714.5395 0.0000 10714.5395 10714.5395 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294581 DU 0 9.96671 DUDX -2465.15 -2465.15 9233.72 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 165.3548 1241.6663 2845.4383 531.0279 -37.3524 -1657.5759 0.0000 7615.2484 0.0000 10703.8075 0.0000 10703.8075 10703.8075 0.0000 LINE MINIMIZER BRACKET: DX 0.000620833 0.00232498 DU -0.765248 10.732 DUDX -2465.15 -0.155641 9233.72 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4632.19 TO 4.63219 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 438.3274 1368.3737 4388.2861 648.4271 -37.4586 -1650.6226 0.0000 7615.6190 0.0000 12770.9522 0.0000 12770.9522 12770.9522 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0143703 DU 0 2067.14 DUDX -4632.19 -4632.19 287911 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 167.1937 1242.3950 2859.2093 529.9149 -37.3620 -1657.7168 0.0000 7615.2771 0.0000 10718.9113 0.0000 10718.9113 10718.9113 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143703 DU 0 15.1038 DUDX -4632.19 -4632.19 25641.8 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 165.2708 1241.6071 2845.4601 530.6714 -37.3538 -1657.6095 0.0000 7615.2527 0.0000 10703.2987 0.0000 10703.2987 10703.2987 0.0000 LINE MINIMIZER BRACKET: DX 0.000219798 0.00121724 DU -0.508838 15.6126 DUDX -4632.19 1.96872 25641.8 LINE MINIMIZER REDUCING GRADIENT FROM 2105.16 TO 2.10516 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1094.2584 1608.7436 4002.7548 622.6621 -37.4453 -1637.1218 0.0000 7616.3526 0.0000 13270.2044 0.0000 13270.2044 13270.2044 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0314596 DU 0 2566.91 DUDX -2105.16 -2105.16 164101 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 173.7851 1243.5640 2855.8982 529.2512 -37.3622 -1657.2090 0.0000 7615.3490 0.0000 10723.2764 0.0000 10723.2764 10723.2764 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00314596 DU 0 19.9777 DUDX -2105.16 -2105.16 14807.8 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: 810 165.3093 1241.4297 2845.4529 530.3642 -37.3549 -1657.5795 0.0000 7615.2645 0.0000 10702.8862 0.0000 10702.8862 10702.8862 0.0000 LINE MINIMIZER BRACKET: DX 0.000391626 0.00275433 DU -0.412418 20.3901 DUDX -2105.16 -0.864192 14807.8 LINE MINIMIZER REDUCING GRADIENT FROM 1888.61 TO 1.88861 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 474.1268 1440.7502 3510.1261 616.3744 -37.3899 -1649.5706 0.0000 7616.4698 0.0000 11970.8868 0.0000 11970.8868 11970.8868 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0248381 DU 0 1268 DUDX -1888.61 -1888.61 103229 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 168.0750 1241.3148 2850.1886 531.9697 -37.3577 -1658.0839 0.0000 7615.3756 0.0000 10711.4820 0.0000 10711.4820 10711.4820 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00248381 DU 0 8.59578 DUDX -1888.61 -1888.61 8806.33 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 165.3451 1241.0861 2845.2682 530.5341 -37.3553 -1657.6897 0.0000 7615.2840 0.0000 10702.4724 0.0000 10702.4724 10702.4724 0.0000 LINE MINIMIZER BRACKET: DX 0.000438462 0.00204535 DU -0.413825 9.0096 DUDX -1888.61 0.893038 8806.33 LINE MINIMIZER REDUCING GRADIENT FROM 1968.3 TO 1.9683 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 317.4776 1364.2493 3151.5049 560.9620 -37.4608 -1648.7844 0.0000 7616.6473 0.0000 11324.5958 0.0000 11324.5958 11324.5958 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0171304 DU 0 622.123 DUDX -1968.3 -1968.3 74551.7 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 166.3609 1241.5903 2847.1774 530.1324 -37.3655 -1657.6577 0.0000 7615.4139 0.0000 10705.6519 0.0000 10705.6519 10705.6519 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171304 DU 0 3.17944 DUDX -1968.3 -1968.3 5682.65 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 165.3059 1240.9648 2845.1505 530.3575 -37.3579 -1657.6997 0.0000 7615.3173 0.0000 10702.0383 0.0000 10702.0383 10702.0383 0.0000 LINE MINIMIZER BRACKET: DX 0.000440832 0.00127221 DU -0.434089 3.61352 DUDX -1968.3 -0.853966 5682.65 LINE MINIMIZER REDUCING GRADIENT FROM 1812.8 TO 1.8128 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 266.9476 1312.9883 3061.1125 551.8415 -37.3455 -1656.6988 0.0000 7616.7234 0.0000 11115.5690 0.0000 11115.5690 11115.5690 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0145064 DU 0 413.531 DUDX -1812.8 -1812.8 58636.7 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 166.1124 1241.0036 2846.6858 530.1990 -37.3564 -1658.2687 0.0000 7615.4534 0.0000 10703.8291 0.0000 10703.8291 10703.8291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145064 DU 0 1.79072 DUDX -1812.8 -1812.8 4280.2 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 165.3290 1240.8100 2845.1359 530.2567 -37.3575 -1657.8845 0.0000 7615.3577 0.0000 10701.6474 0.0000 10701.6474 10701.6474 0.0000 LINE MINIMIZER BRACKET: DX 0.000431494 0.00101915 DU -0.390955 2.18167 DUDX -1812.8 0.463383 4280.2 LINE MINIMIZER REDUCING GRADIENT FROM 1714.66 TO 1.71466 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: 820 248.0061 1303.9134 3035.0622 532.5827 -37.3615 -1653.6335 0.0000 7616.9655 0.0000 11045.5350 0.0000 11045.5350 11045.5350 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0126123 DU 0 343.888 DUDX -1714.66 -1714.66 56217.7 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 166.0189 1241.7444 2846.4113 528.7826 -37.3579 -1657.9795 0.0000 7615.5148 0.0000 10703.1347 0.0000 10703.1347 10703.1347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126123 DU 0 1.48731 DUDX -1714.66 -1714.66 4074.67 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 165.3579 1240.9622 2845.1045 529.7805 -37.3576 -1657.9247 0.0000 7615.4042 0.0000 10701.3269 0.0000 10701.3269 10701.3269 0.0000 LINE MINIMIZER BRACKET: DX 0.000373645 0.000887589 DU -0.320439 1.80775 DUDX -1714.66 -0.48813 4074.67 LINE MINIMIZER REDUCING GRADIENT FROM 1521.44 TO 1.52144 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 228.3446 1273.2879 2956.3564 547.0024 -37.3323 -1660.5142 0.0000 7616.9981 0.0000 10924.1427 0.0000 10924.1427 10924.1427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0119988 DU 0 222.816 DUDX -1521.44 -1521.44 38567.9 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 166.0151 1240.2077 2845.7833 530.3309 -37.3551 -1658.6219 0.0000 7615.5606 0.0000 10701.9206 0.0000 10701.9206 10701.9206 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119988 DU 0 0.593636 DUDX -1521.44 -1521.44 2510.41 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 165.4587 1240.5735 2845.0857 529.9575 -37.3567 -1658.1992 0.0000 7615.4631 0.0000 10700.9826 0.0000 10700.9826 10700.9826 0.0000 LINE MINIMIZER BRACKET: DX 0.000452721 0.000747155 DU -0.344362 0.937997 DUDX -1521.44 0.221005 2510.41 LINE MINIMIZER REDUCING GRADIENT FROM 1546.04 TO 1.54604 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 207.3983 1277.7998 2941.5030 533.7456 -37.3230 -1659.0914 0.0000 7617.1946 0.0000 10881.2270 0.0000 10881.2270 10881.2270 0.0000 LINE MINIMIZER BRACKET: DX 0 0.010369 DU 0 180.244 DUDX -1546.04 -1546.04 36295 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 165.7752 1241.0596 2845.5696 529.3187 -37.3534 -1658.6612 0.0000 7615.6335 0.0000 10701.3421 0.0000 10701.3421 10701.3421 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010369 DU 0 0.359557 DUDX -1546.04 -1546.04 2239.85 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 165.4839 1240.6851 2845.0374 529.6693 -37.3553 -1658.3979 0.0000 7615.5326 0.0000 10700.6552 0.0000 10700.6552 10700.6552 0.0000 LINE MINIMIZER BRACKET: DX 0.00042347 0.000613431 DU -0.327396 0.686953 DUDX -1546.04 -0.10866 2239.85 LINE MINIMIZER REDUCING GRADIENT FROM 1499.03 TO 1.49903 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 207.6734 1264.2749 2921.1598 539.0962 -37.3043 -1660.7640 0.0000 7617.2259 0.0000 10851.3618 0.0000 10851.3618 10851.3618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00962696 DU 0 150.707 DUDX -1499.03 -1499.03 32761.1 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: 830 165.9394 1240.3436 2845.4216 529.7713 -37.3503 -1658.9582 0.0000 7615.6994 0.0000 10700.8668 0.0000 10700.8668 10700.8668 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000962696 DU 0 0.211667 DUDX -1499.03 -1499.03 1938.47 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 165.5797 1240.4624 2845.0066 529.6908 -37.3531 -1658.6511 0.0000 7615.6053 0.0000 10700.3406 0.0000 10700.3406 10700.3406 0.0000 LINE MINIMIZER BRACKET: DX 0.000419777 0.000542918 DU -0.314582 0.526249 DUDX -1499.03 0.0742182 1938.47 LINE MINIMIZER REDUCING GRADIENT FROM 1322.64 TO 1.32264 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 201.9352 1263.9069 2932.1332 533.1488 -37.3418 -1662.6181 0.0000 7617.2865 0.0000 10848.4507 0.0000 10848.4507 10848.4507 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00990961 DU 0 148.11 DUDX -1322.64 -1322.64 31210.3 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 166.0071 1240.5467 2845.8569 529.1378 -37.3521 -1659.3272 0.0000 7615.7710 0.0000 10700.6403 0.0000 10700.6403 10700.6403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000990961 DU 0 0.299659 DUDX -1322.64 -1322.64 1928.02 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 165.6678 1240.4360 2845.1422 529.4416 -37.3527 -1658.9337 0.0000 7615.6727 0.0000 10700.0738 0.0000 10700.0738 10700.0738 0.0000 LINE MINIMIZER BRACKET: DX 0.000403279 0.000587682 DU -0.266766 0.566425 DUDX -1322.64 -0.183856 1928.02 LINE MINIMIZER REDUCING GRADIENT FROM 1243.64 TO 1.24364 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 202.1714 1262.0295 2914.5547 536.0241 -37.4057 -1663.4766 0.0000 7617.2876 0.0000 10831.1851 0.0000 10831.1851 10831.1851 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00967699 DU 0 131.111 DUDX -1243.64 -1243.64 28295 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 166.1226 1240.3794 2845.5680 529.4041 -37.3581 -1659.6425 0.0000 7615.8318 0.0000 10700.3052 0.0000 10700.3052 10700.3052 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000967699 DU 0 0.231377 DUDX -1243.64 -1243.64 1721.52 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 165.7722 1240.3523 2845.1436 529.4071 -37.3550 -1659.2379 0.0000 7615.7394 0.0000 10699.8215 0.0000 10699.8215 10699.8215 0.0000 LINE MINIMIZER BRACKET: DX 0.000405826 0.000561873 DU -0.25231 0.483687 DUDX -1243.64 0.0818289 1721.52 LINE MINIMIZER REDUCING GRADIENT FROM 1118.87 TO 1.11887 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 198.9060 1261.4823 2915.2192 540.1577 -37.3953 -1665.1084 0.0000 7617.2544 0.0000 10830.5159 0.0000 10830.5159 10830.5159 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00992174 DU 0 130.694 DUDX -1118.87 -1118.87 27434.7 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 166.1215 1240.3860 2845.3743 529.7682 -37.3592 -1660.0488 0.0000 7615.8885 0.0000 10700.1306 0.0000 10700.1306 10700.1306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000992174 DU 0 0.309119 DUDX -1118.87 -1118.87 1742.09 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: 840 165.8304 1240.3105 2845.0541 529.5294 -37.3566 -1659.5610 0.0000 7615.7976 0.0000 10699.6044 0.0000 10699.6044 10699.6044 0.0000 LINE MINIMIZER BRACKET: DX 0.000388036 0.000604138 DU -0.217091 0.52621 DUDX -1118.87 -0.00430583 1742.09 LINE MINIMIZER REDUCING GRADIENT FROM 951.117 TO 0.951117 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 200.6290 1258.2616 2906.1327 539.1419 -37.4414 -1664.2292 0.0000 7617.1710 0.0000 10819.6655 0.0000 10819.6655 10819.6655 0.0000 LINE MINIMIZER BRACKET: DX 0 0.01077 DU 0 120.061 DUDX -951.117 -951.117 23234.1 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 166.1343 1240.0602 2845.4782 529.8783 -37.3653 -1660.2346 0.0000 7615.9327 0.0000 10699.8839 0.0000 10699.8839 10699.8839 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001077 DU 0 0.279471 DUDX -951.117 -951.117 1470.06 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 165.8658 1240.1579 2845.0698 529.6502 -37.3601 -1659.8311 0.0000 7615.8507 0.0000 10699.4032 0.0000 10699.4032 10699.4032 0.0000 LINE MINIMIZER BRACKET: DX 0.000423073 0.000653924 DU -0.201185 0.480656 DUDX -951.117 0.00635355 1470.06 LINE MINIMIZER REDUCING GRADIENT FROM 868.546 TO 0.868546 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 193.3482 1257.3390 2916.4130 537.5305 -37.4331 -1665.4276 0.0000 7617.0671 0.0000 10818.8371 0.0000 10818.8371 10818.8371 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0109543 DU 0 119.434 DUDX -868.546 -868.546 22666.9 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 166.0702 1240.0994 2845.7913 529.7677 -37.3675 -1660.5896 0.0000 7615.9700 0.0000 10699.7414 0.0000 10699.7414 10699.7414 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109543 DU 0 0.338186 DUDX -868.546 -868.546 1486.06 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 165.8755 1240.0904 2845.1699 529.6762 -37.3628 -1660.1160 0.0000 7615.8946 0.0000 10699.2277 0.0000 10699.2277 10699.2277 0.0000 LINE MINIMIZER BRACKET: DX 0.000404082 0.000691344 DU -0.175514 0.5137 DUDX -868.546 -0.0445176 1486.06 LINE MINIMIZER REDUCING GRADIENT FROM 872.878 TO 0.872878 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 189.6495 1257.6224 2885.6032 533.7357 -37.4336 -1664.1638 0.0000 7616.9941 0.0000 10782.0076 0.0000 10782.0076 10782.0076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102469 DU 0 82.7799 DUDX -872.878 -872.878 17026.5 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 165.9978 1240.2220 2845.4917 529.6129 -37.3700 -1660.7058 0.0000 7616.0023 0.0000 10699.2508 0.0000 10699.2508 10699.2508 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102469 DU 0 0.0231123 DUDX -872.878 -872.878 917.924 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 165.8726 1240.1095 2845.2233 529.6323 -37.3663 -1660.4087 0.0000 7615.9470 0.0000 10699.0098 0.0000 10699.0098 10699.0098 0.0000 LINE MINIMIZER BRACKET: DX 0.00049944 0.000525251 DU -0.217975 0.241088 DUDX -872.878 -0.0131463 917.924 LINE MINIMIZER REDUCING GRADIENT FROM 941.967 TO 0.941967 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: 850 183.3206 1254.0389 2884.8757 538.8451 -37.4472 -1663.7538 0.0000 7616.9467 0.0000 10776.8260 0.0000 10776.8260 10776.8260 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00906158 DU 0 77.8162 DUDX -941.967 -941.967 18108.5 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 165.9793 1240.0791 2845.1526 530.0572 -37.3747 -1660.9181 0.0000 7616.0448 0.0000 10699.0203 0.0000 10699.0203 10699.0203 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000906158 DU 0 0.0105527 DUDX -941.967 -941.967 965.21 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 165.8798 1240.0550 2845.0761 529.8284 -37.3705 -1660.6651 0.0000 7615.9953 0.0000 10698.7990 0.0000 10698.7990 10698.7990 0.0000 LINE MINIMIZER BRACKET: DX 0.000447546 0.000458612 DU -0.210767 0.22132 DUDX -941.967 0.0213314 965.21 LINE MINIMIZER REDUCING GRADIENT FROM 898.563 TO 0.898563 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 189.1824 1257.7513 2884.5181 531.2657 -37.4252 -1662.0828 0.0000 7616.9049 0.0000 10780.1145 0.0000 10780.1145 10780.1145 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00912866 DU 0 81.3155 DUDX -898.563 -898.563 18705.9 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 166.0292 1240.3010 2845.2601 529.5513 -37.3761 -1660.9749 0.0000 7616.0840 0.0000 10698.8745 0.0000 10698.8745 10698.8745 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000912866 DU 0 0.0755192 DUDX -898.563 -898.563 1063.94 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 165.8881 1240.1256 2845.0565 529.6899 -37.3731 -1660.8116 0.0000 7616.0358 0.0000 10698.6112 0.0000 10698.6112 10698.6112 0.0000 LINE MINIMIZER BRACKET: DX 0.000417953 0.000494912 DU -0.187784 0.263303 DUDX -898.563 0.00889165 1063.94 LINE MINIMIZER REDUCING GRADIENT FROM 796.962 TO 0.796962 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 187.9830 1249.4384 2901.7428 536.8755 -37.4111 -1662.4663 0.0000 7616.7980 0.0000 10792.9602 0.0000 10792.9602 10792.9602 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00992127 DU 0 94.349 DUDX -796.962 -796.962 19775.3 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 166.0999 1239.7040 2845.5419 529.9026 -37.3771 -1661.1348 0.0000 7616.1097 0.0000 10698.8463 0.0000 10698.8463 10698.8463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000992127 DU 0 0.235142 DUDX -796.962 -796.962 1270.61 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 165.9172 1239.9275 2845.1063 529.7585 -37.3746 -1660.9403 0.0000 7616.0643 0.0000 10698.4589 0.0000 10698.4589 10698.4589 0.0000 LINE MINIMIZER BRACKET: DX 0.000382355 0.000609771 DU -0.152316 0.387458 DUDX -796.962 0.0795673 1270.61 LINE MINIMIZER REDUCING GRADIENT FROM 723.418 TO 0.723418 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 188.7875 1251.3103 2879.5782 533.1988 -37.4032 -1661.3246 0.0000 7616.6812 0.0000 10770.8281 0.0000 10770.8281 10770.8281 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0105603 DU 0 72.3692 DUDX -723.418 -723.418 14430.4 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: 860 166.1078 1239.7428 2845.2793 529.7430 -37.3777 -1661.1240 0.0000 7616.1236 0.0000 10698.4949 0.0000 10698.4949 10698.4949 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105603 DU 0 0.0359633 DUDX -723.418 -723.418 791.58 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 165.9501 1239.8026 2845.0982 529.7411 -37.3761 -1661.0321 0.0000 7616.0925 0.0000 10698.2765 0.0000 10698.2765 10698.2765 0.0000 LINE MINIMIZER BRACKET: DX 0.000504275 0.000551753 DU -0.182407 0.218371 DUDX -723.418 0.00860253 791.58 LINE MINIMIZER REDUCING GRADIENT FROM 840.012 TO 0.840012 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 183.3888 1251.1540 2885.1890 534.1597 -37.3761 -1662.5236 0.0000 7616.5356 0.0000 10770.5275 0.0000 10770.5275 10770.5275 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0088818 DU 0 72.251 DUDX -840.012 -840.012 17105.2 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 166.1461 1239.7331 2845.2341 529.7761 -37.3764 -1661.3197 0.0000 7616.1344 0.0000 10698.3276 0.0000 10698.3276 10698.3276 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00088818 DU 0 0.051143 DUDX -840.012 -840.012 955.219 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 165.9991 1239.7368 2845.0545 529.7462 -37.3762 -1661.1705 0.0000 7616.1121 0.0000 10698.1019 0.0000 10698.1019 10698.1019 0.0000 LINE MINIMIZER BRACKET: DX 0.000415601 0.000472579 DU -0.17456 0.225703 DUDX -840.012 0.00725759 955.219 LINE MINIMIZER REDUCING GRADIENT FROM 871.104 TO 0.871104 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 181.2966 1246.0369 2874.1975 533.7385 -37.3937 -1660.5655 0.0000 7616.3827 0.0000 10753.6929 0.0000 10753.6929 10753.6929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00842042 DU 0 55.591 DUDX -871.104 -871.104 14079.5 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 166.1816 1239.3144 2845.1830 529.8025 -37.3783 -1661.2424 0.0000 7616.1367 0.0000 10697.9974 0.0000 10697.9974 10697.9974 0.0000 LINE MINIMIZER BRACKET: DX 0.000842042 0.00757838 DU -0.104521 55.6955 DUDX -871.104 622.872 14079.5 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 166.0692 1239.4621 2845.0542 529.7698 -37.3774 -1661.2160 0.0000 7616.1263 0.0000 10697.8881 0.0000 10697.8881 10697.8881 0.0000 LINE MINIMIZER BRACKET: DX 0.000490981 0.000351061 DU -0.213845 0.109324 DUDX -871.104 -0.0113083 622.872 LINE MINIMIZER REDUCING GRADIENT FROM 972.506 TO 0.972506 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 179.3173 1247.9278 2872.6817 532.6587 -37.3932 -1660.4206 0.0000 7616.2619 0.0000 10751.0335 0.0000 10751.0335 10751.0335 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00747682 DU 0 53.1455 DUDX -972.506 -972.506 15198.3 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 166.0768 1239.3729 2845.0807 529.7419 -37.3793 -1661.2659 0.0000 7616.1374 0.0000 10697.7644 0.0000 10697.7644 10697.7644 0.0000 LINE MINIMIZER BRACKET: DX 0.000747682 0.00672914 DU -0.123635 53.2691 DUDX -972.506 641.915 15198.3 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: 870 166.0387 1239.3835 2844.9975 529.7445 -37.3785 -1661.2495 0.0000 7616.1329 0.0000 10697.6690 0.0000 10697.6690 10697.6690 0.0000 LINE MINIMIZER BRACKET: DX 0.000450417 0.000297265 DU -0.219038 0.0954029 DUDX -972.506 -0.0180554 641.915 LINE MINIMIZER REDUCING GRADIENT FROM 974.564 TO 0.974564 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 177.9743 1246.1326 2873.8383 534.6915 -37.3640 -1659.9539 0.0000 7616.2272 0.0000 10751.5461 0.0000 10751.5461 10751.5461 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00734945 DU 0 53.877 DUDX -974.564 -974.564 15648.7 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 165.8804 1239.1557 2845.0948 529.9088 -37.3774 -1661.2396 0.0000 7616.1397 0.0000 10697.5624 0.0000 10697.5624 10697.5624 0.0000 LINE MINIMIZER BRACKET: DX 0.000734945 0.00661451 DU -0.106605 53.9836 DUDX -974.564 684.521 15648.7 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 165.9094 1239.2254 2844.9797 529.8321 -37.3779 -1661.2469 0.0000 7616.1369 0.0000 10697.4587 0.0000 10697.4587 10697.4587 0.0000 LINE MINIMIZER BRACKET: DX 0.000431726 0.00030322 DU -0.210374 0.103769 DUDX -974.564 -0.0474913 684.521 LINE MINIMIZER REDUCING GRADIENT FROM 949.163 TO 0.949163 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 174.4963 1249.3845 2868.1540 531.1366 -37.3886 -1659.8251 0.0000 7616.2403 0.0000 10742.1980 0.0000 10742.1980 10742.1980 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00710392 DU 0 44.7393 DUDX -949.163 -949.163 13558.1 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 165.6156 1239.5064 2844.9062 529.7135 -37.3792 -1661.2089 0.0000 7616.1447 0.0000 10697.2984 0.0000 10697.2984 10697.2984 0.0000 LINE MINIMIZER BRACKET: DX 0.000710392 0.00639353 DU -0.160297 44.8996 DUDX -949.163 498.034 13558.1 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 165.6879 1239.3913 2844.8716 529.7481 -37.3788 -1661.2246 0.0000 7616.1420 0.0000 10697.2375 0.0000 10697.2375 10697.2375 0.0000 LINE MINIMIZER BRACKET: DX 0.000465947 0.000244445 DU -0.221163 0.060866 DUDX -949.163 -0.0302266 498.034 LINE MINIMIZER REDUCING GRADIENT FROM 1088.28 TO 1.08828 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 172.4700 1244.5250 2864.1608 533.6656 -37.4331 -1660.0325 0.0000 7616.2668 0.0000 10733.6226 0.0000 10733.6226 10733.6226 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00605119 DU 0 36.3851 DUDX -1088.28 -1088.28 13116.5 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 165.4650 1239.2398 2844.8166 529.9215 -37.3845 -1661.2018 0.0000 7616.1520 0.0000 10697.0086 0.0000 10697.0086 10697.0086 0.0000 LINE MINIMIZER BRACKET: DX 0.000605119 0.00544607 DU -0.228881 36.614 DUDX -1088.28 331.77 13116.5 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 165.4992 1239.2620 2844.7899 529.8766 -37.3831 -1661.2090 0.0000 7616.1496 0.0000 10696.9852 0.0000 10696.9852 10696.9852 0.0000 LINE MINIMIZER BRACKET: DX 0.000463741 0.000141378 DU -0.252347 0.023466 DUDX -1088.28 -0.00270001 331.77 LINE MINIMIZER REDUCING GRADIENT FROM 1181.73 TO 1.18173 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: 880 172.4711 1246.0616 2862.5349 529.3954 -37.4292 -1658.8730 0.0000 7616.3847 0.0000 10730.5454 0.0000 10730.5454 10730.5454 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00556151 DU 0 33.5602 DUDX -1181.73 -1181.73 13269.4 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 165.3255 1239.2917 2844.7700 529.6313 -37.3880 -1661.0727 0.0000 7616.1705 0.0000 10696.7283 0.0000 10696.7283 10696.7283 0.0000 LINE MINIMIZER BRACKET: DX 0.000556151 0.00500536 DU -0.256839 33.8171 DUDX -1181.73 258.289 13269.4 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 165.3424 1239.2757 2844.7444 529.6721 -37.3872 -1661.0987 0.0000 7616.1667 0.0000 10696.7154 0.0000 10696.7154 10696.7154 0.0000 LINE MINIMIZER BRACKET: DX 0.00045641 9.97409e-05 DU -0.269724 0.0128844 DUDX -1181.73 -0.0461253 258.289 LINE MINIMIZER REDUCING GRADIENT FROM 1211.28 TO 1.21128 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 174.0133 1242.3655 2866.1595 534.1312 -37.4169 -1660.3750 0.0000 7616.4803 0.0000 10735.3580 0.0000 10735.3580 10735.3580 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00538173 DU 0 38.6426 DUDX -1211.28 -1211.28 15576.6 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 165.2618 1238.9828 2844.6920 529.8895 -37.3904 -1661.1163 0.0000 7616.1955 0.0000 10696.5149 0.0000 10696.5149 10696.5149 0.0000 LINE MINIMIZER BRACKET: DX 0.000538173 0.00484355 DU -0.200498 38.8431 DUDX -1211.28 466.136 15576.6 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 165.2631 1239.0508 2844.6577 529.8240 -37.3895 -1661.1134 0.0000 7616.1875 0.0000 10696.4801 0.0000 10696.4801 10696.4801 0.0000 LINE MINIMIZER BRACKET: DX 0.000388617 0.000149556 DU -0.235366 0.0348681 DUDX -1211.28 -0.0459185 466.136 LINE MINIMIZER REDUCING GRADIENT FROM 1040.6 TO 1.0406 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 173.8435 1246.6774 2865.5898 529.6635 -37.4181 -1660.2318 0.0000 7616.6214 0.0000 10734.7457 0.0000 10734.7457 10734.7457 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00620976 DU 0 38.2657 DUDX -1040.6 -1040.6 13373.4 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 165.1229 1239.1964 2844.6586 529.5810 -37.3927 -1661.1139 0.0000 7616.2282 0.0000 10696.2805 0.0000 10696.2805 10696.2805 0.0000 LINE MINIMIZER BRACKET: DX 0.000620976 0.00558879 DU -0.199542 38.4652 DUDX -1040.6 398.056 13373.4 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 165.1395 1239.1424 2844.6119 529.6431 -37.3918 -1661.1157 0.0000 7616.2169 0.0000 10696.2463 0.0000 10696.2463 10696.2463 0.0000 LINE MINIMIZER BRACKET: DX 0.000449176 0.0001718 DU -0.23373 0.0341878 DUDX -1040.6 -0.0565969 398.056 LINE MINIMIZER REDUCING GRADIENT FROM 1204.88 TO 1.20488 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 173.6044 1243.7093 2863.8340 533.5486 -37.4297 -1661.5822 0.0000 7616.7141 0.0000 10732.3985 0.0000 10732.3985 10732.3985 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00545097 DU 0 36.1522 DUDX -1204.88 -1204.88 14461.1 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: 890 165.1074 1238.9463 2844.5281 529.8170 -37.3959 -1661.2494 0.0000 7616.2637 0.0000 10696.0172 0.0000 10696.0172 10696.0172 0.0000 LINE MINIMIZER BRACKET: DX 0.000545097 0.00490587 DU -0.229164 36.3813 DUDX -1204.88 363.995 14461.1 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 165.0975 1238.9789 2844.5077 529.7723 -37.3950 -1661.2201 0.0000 7616.2528 0.0000 10695.9942 0.0000 10695.9942 10695.9942 0.0000 LINE MINIMIZER BRACKET: DX 0.000418624 0.000126473 DU -0.25216 0.0229957 DUDX -1204.88 0.0321228 363.995 LINE MINIMIZER REDUCING GRADIENT FROM 1227.37 TO 1.22737 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 174.6240 1245.4838 2863.4153 530.9530 -37.4365 -1661.1703 0.0000 7616.8975 0.0000 10732.7668 0.0000 10732.7668 10732.7668 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00554559 DU 0 36.7727 DUDX -1227.37 -1227.37 14506.8 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 165.1252 1238.9237 2844.4099 529.6755 -37.3995 -1661.3006 0.0000 7616.3141 0.0000 10695.7483 0.0000 10695.7483 10695.7483 0.0000 LINE MINIMIZER BRACKET: DX 0.000554559 0.00499103 DU -0.245908 37.0186 DUDX -1227.37 340.824 14506.8 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 165.1017 1238.9224 2844.3937 529.6925 -37.3985 -1661.2847 0.0000 7616.3007 0.0000 10695.7277 0.0000 10695.7277 10695.7277 0.0000 LINE MINIMIZER BRACKET: DX 0.000434058 0.000120501 DU -0.266432 0.020524 DUDX -1227.37 -0.0582503 340.824 LINE MINIMIZER REDUCING GRADIENT FROM 1222.23 TO 1.22223 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 176.1637 1243.3562 2865.6492 532.7507 -37.4171 -1662.9048 0.0000 7617.0327 0.0000 10734.6306 0.0000 10734.6306 10734.6306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00575853 DU 0 38.9029 DUDX -1222.23 -1222.23 14738.7 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 165.1843 1238.6519 2844.4259 529.7835 -37.4007 -1661.5322 0.0000 7616.3704 0.0000 10695.4831 0.0000 10695.4831 10695.4831 0.0000 LINE MINIMIZER BRACKET: DX 0.000575853 0.00518268 DU -0.244612 39.1475 DUDX -1222.23 372.65 14738.7 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 165.1446 1238.7009 2844.3768 529.7580 -37.4002 -1661.4760 0.0000 7616.3540 0.0000 10695.4581 0.0000 10695.4581 10695.4581 0.0000 LINE MINIMIZER BRACKET: DX 0.000441301 0.000134552 DU -0.269693 0.0250807 DUDX -1222.23 -0.0188846 372.65 LINE MINIMIZER REDUCING GRADIENT FROM 1183.44 TO 1.18344 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 176.5950 1243.0589 2864.2166 534.6871 -37.3890 -1663.2717 0.0000 7617.1192 0.0000 10735.0160 0.0000 10735.0160 10735.0160 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00596093 DU 0 39.558 DUDX -1183.44 -1183.44 14461.3 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 165.2609 1238.4106 2844.2427 530.0107 -37.3995 -1661.7338 0.0000 7616.4269 0.0000 10695.2185 0.0000 10695.2185 10695.2185 0.0000 LINE MINIMIZER BRACKET: DX 0.000596093 0.00536484 DU -0.239548 39.7975 DUDX -1183.44 379.635 14461.3 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 0.0197347 s/step 0.228411 days/ns 89.0156 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 165.2117 1238.4663 2844.2320 529.9444 -37.3997 -1661.6728 0.0000 7616.4092 0.0000 10695.1910 0.0000 10695.1910 10695.1910 0.0000 LINE MINIMIZER BRACKET: DX 0.000451308 0.000144784 DU -0.267027 0.0274789 DUDX -1183.44 -0.0424674 379.635 LINE MINIMIZER REDUCING GRADIENT FROM 1257.33 TO 1.25733 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 173.2432 1244.8925 2866.1135 532.5495 -37.3982 -1663.0978 0.0000 7617.1840 0.0000 10733.4866 0.0000 10733.4866 10733.4866 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00555689 DU 0 38.2955 DUDX -1257.33 -1257.33 15052.5 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 165.1645 1238.4056 2844.2074 529.9655 -37.3999 -1661.8815 0.0000 7616.4830 0.0000 10694.9446 0.0000 10694.9446 10694.9446 0.0000 LINE MINIMIZER BRACKET: DX 0.000555689 0.0050012 DU -0.246447 38.542 DUDX -1257.33 370.496 15052.5 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 165.1587 1238.4057 2844.1698 529.9560 -37.3999 -1661.8353 0.0000 7616.4661 0.0000 10694.9212 0.0000 10694.9212 10694.9212 0.0000 LINE MINIMIZER BRACKET: DX 0.000429226 0.000126463 DU -0.269867 0.0234203 DUDX -1257.33 -0.0174259 370.496 LINE MINIMIZER REDUCING GRADIENT FROM 1437.91 TO 1.43791 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 172.4190 1243.3976 2859.8006 531.7313 -37.4376 -1663.3184 0.0000 7617.2621 0.0000 10723.8546 0.0000 10723.8546 10723.8546 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00483081 DU 0 28.9334 DUDX -1437.91 -1437.91 13429.2 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 165.0285 1238.2652 2844.2451 529.9455 -37.4041 -1662.0375 0.0000 7616.5420 0.0000 10694.5849 0.0000 10694.5849 10694.5849 0.0000 LINE MINIMIZER BRACKET: DX 0.000483081 0.00434773 DU -0.336302 29.2697 DUDX -1437.91 45.6747 13429.2 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 165.0330 1238.2729 2844.2227 529.9447 -37.4036 -1662.0178 0.0000 7616.5344 0.0000 10694.5862 0.0000 10694.5862 10694.5862 0.0000 LINE MINIMIZER BRACKET: DX 4.83081e-05 0.00434773 DU -0.00137798 29.2697 DUDX -102.71 45.6747 13429.2 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 165.0297 1238.2674 2844.2379 529.9452 -37.4039 -1662.0315 0.0000 7616.5397 0.0000 10694.5845 0.0000 10694.5845 10694.5845 0.0000 LINE MINIMIZER BRACKET: DX 3.34397e-05 1.48684e-05 DU -0.00171484 0.000336861 DUDX -102.71 0.00392706 45.6747 LINE MINIMIZER REDUCING GRADIENT FROM 1309.5 TO 1.3095 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 177.1853 1242.3346 2862.2836 534.3702 -37.4243 -1664.0904 0.0000 7617.3612 0.0000 10732.0202 0.0000 10732.0202 10732.0202 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00528235 DU 0 37.4357 DUDX -1309.5 -1309.5 15488.1 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 165.1033 1238.0897 2844.0447 530.1712 -37.4064 -1662.2845 0.0000 7616.6181 0.0000 10694.3362 0.0000 10694.3362 10694.3362 0.0000 LINE MINIMIZER BRACKET: DX 0.000528235 0.00475411 DU -0.248361 37.6841 DUDX -1309.5 369.156 15488.1 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: 910 165.0654 1238.1177 2844.0491 530.1174 -37.4058 -1662.2298 0.0000 7616.6008 0.0000 10694.3147 0.0000 10694.3147 10694.3147 0.0000 LINE MINIMIZER BRACKET: DX 0.00041207 0.000116165 DU -0.269802 0.0214405 DUDX -1309.5 -0.0123266 369.156 LINE MINIMIZER REDUCING GRADIENT FROM 1189.68 TO 1.18968 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 171.9711 1239.6740 2862.3820 533.7070 -37.4523 -1665.4572 0.0000 7617.4268 0.0000 10722.2515 0.0000 10722.2515 10722.2515 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00566096 DU 0 27.9368 DUDX -1189.68 -1189.68 11066.6 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 165.1909 1237.9207 2843.9130 530.2800 -37.4109 -1662.5858 0.0000 7616.6797 0.0000 10693.9876 0.0000 10693.9876 10693.9876 0.0000 LINE MINIMIZER BRACKET: DX 0.000566096 0.00509487 DU -0.327071 28.2639 DUDX -1189.68 34.1752 11066.6 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 165.1727 1237.9369 2843.9069 530.2618 -37.4104 -1662.5505 0.0000 7616.6718 0.0000 10693.9892 0.0000 10693.9892 10693.9892 0.0000 LINE MINIMIZER BRACKET: DX 5.66096e-05 0.00509487 DU -0.00151677 28.2639 DUDX -88.2265 34.1752 11066.6 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 165.1857 1237.9252 2843.9109 530.2748 -37.4108 -1662.5759 0.0000 7616.6775 0.0000 10693.9874 0.0000 10693.9874 10693.9874 0.0000 LINE MINIMIZER BRACKET: DX 4.07437e-05 1.58659e-05 DU -0.00180176 0.000284994 DUDX -88.2265 -0.130543 34.1752 LINE MINIMIZER REDUCING GRADIENT FROM 2511.41 TO 2.51141 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 169.0253 1237.8122 2859.1766 530.7253 -37.4740 -1664.7592 0.0000 7617.5237 0.0000 10712.0298 0.0000 10712.0298 10712.0298 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00370635 DU 0 18.0424 DUDX -2511.41 -2511.41 12248.4 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 165.2467 1237.4625 2843.9619 530.1255 -37.4221 -1662.9951 0.0000 7616.8159 0.0000 10693.1954 0.0000 10693.1954 10693.1954 0.0000 LINE MINIMIZER BRACKET: DX 0.000630686 0.00307566 DU -0.792 18.8344 DUDX -2511.41 -0.198545 12248.4 LINE MINIMIZER REDUCING GRADIENT FROM 4702.6 TO 4.7026 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 169.3707 1238.9103 2867.7887 532.3549 -37.4726 -1665.7318 0.0000 7617.6418 0.0000 10722.8620 0.0000 10722.8620 10722.8620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00243873 DU 0 29.6667 DUDX -4702.6 -4702.6 29034.2 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 165.2416 1237.2316 2843.6949 530.1509 -37.4297 -1663.4201 0.0000 7616.9262 0.0000 10692.3954 0.0000 10692.3954 10692.3954 0.0000 LINE MINIMIZER BRACKET: DX 0.000339956 0.00209877 DU -0.799955 30.4666 DUDX -4702.6 -2.94339 29034.2 LINE MINIMIZER REDUCING GRADIENT FROM 2964.41 TO 2.96441 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 169.1648 1239.8134 2875.2483 532.1868 -37.4654 -1665.2546 0.0000 7617.7677 0.0000 10731.4609 0.0000 10731.4609 10731.4609 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00378543 DU 0 39.0655 DUDX -2964.41 -2964.41 23543.2 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: 920 165.1624 1237.1296 2843.4887 530.0734 -37.4341 -1663.6649 0.0000 7617.0162 0.0000 10691.7713 0.0000 10691.7713 10691.7713 0.0000 LINE MINIMIZER BRACKET: DX 0.00042236 0.00336307 DU -0.624146 39.6897 DUDX -2964.41 8.6866 23543.2 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 165.1645 1237.1354 2843.4670 530.0777 -37.4337 -1663.6409 0.0000 7617.0071 0.0000 10691.7772 0.0000 10691.7772 10691.7772 0.0000 LINE MINIMIZER BRACKET: DX 4.2236e-05 0.00336307 DU -0.00592894 39.6897 DUDX -288.521 8.6866 23543.2 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 165.1626 1237.1302 2843.4861 530.0738 -37.4340 -1663.6625 0.0000 7617.0153 0.0000 10691.7713 0.0000 10691.7713 10691.7713 0.0000 LINE MINIMIZER BRACKET: DX 4.2236e-06 0.00336307 DU -5.53511e-05 39.6897 DUDX -21.033 8.6866 23543.2 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 165.1625 1237.1297 2843.4881 530.0735 -37.4341 -1663.6644 0.0000 7617.0160 0.0000 10691.7713 0.0000 10691.7713 10691.7713 0.0000 LINE MINIMIZER BRACKET: DX 8.41802e-07 0.00336307 DU -1.41092e-05 39.6897 DUDX 2.76323 8.6866 23543.2 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 165.1624 1237.1296 2843.4887 530.0734 -37.4341 -1663.6649 0.0000 7617.0162 0.0000 10691.7713 0.0000 10691.7713 10691.7713 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3266.03 TO 3.26603 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 170.1602 1240.8643 2864.8273 531.5452 -37.4791 -1666.7601 0.0000 7617.8498 0.0000 10721.0076 0.0000 10721.0076 10721.0076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00335237 DU 0 29.2363 DUDX -3266.03 -3266.03 20702.5 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 165.0678 1237.1703 2843.2286 530.0044 -37.4407 -1664.1305 0.0000 7617.1252 0.0000 10691.0250 0.0000 10691.0250 10691.0250 0.0000 LINE MINIMIZER BRACKET: DX 0.000456696 0.00289567 DU -0.746236 29.9825 DUDX -3266.03 -1.56132 20702.5 LINE MINIMIZER REDUCING GRADIENT FROM 3320.66 TO 3.32066 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 168.6980 1237.9523 2869.9021 532.6469 -37.4952 -1666.0503 0.0000 7617.9259 0.0000 10723.5796 0.0000 10723.5796 10723.5796 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00323816 DU 0 32.5546 DUDX -3320.66 -3320.66 23373.5 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 165.0601 1236.8671 2843.0394 530.0316 -37.4479 -1664.4112 0.0000 7617.2205 0.0000 10690.3596 0.0000 10690.3596 10690.3596 0.0000 LINE MINIMIZER BRACKET: DX 0.000402002 0.00283616 DU -0.665445 33.22 DUDX -3320.66 9.54538 23373.5 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 165.0550 1236.8923 2843.0135 530.0251 -37.4472 -1664.3836 0.0000 7617.2109 0.0000 10690.3659 0.0000 10690.3659 10690.3659 0.0000 LINE MINIMIZER BRACKET: DX 4.02002e-05 0.00283616 DU -0.00631369 33.22 DUDX -323.308 9.54538 23373.5 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: 930 165.0595 1236.8695 2843.0364 530.0309 -37.4478 -1664.4084 0.0000 7617.2195 0.0000 10690.3596 0.0000 10690.3596 10690.3596 0.0000 LINE MINIMIZER BRACKET: DX 4.02002e-06 0.00283616 DU -2.49174e-05 33.22 DUDX -23.7382 9.54538 23373.5 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 165.0599 1236.8678 2843.0385 530.0314 -37.4479 -1664.4103 0.0000 7617.2202 0.0000 10690.3596 0.0000 10690.3596 10690.3596 0.0000 LINE MINIMIZER BRACKET: DX 2.80136e-06 1.21866e-06 DU -3.59931e-05 1.10756e-05 DUDX -23.7382 -0.544477 9.54538 LINE MINIMIZER REDUCING GRADIENT FROM 3107.64 TO 3.10764 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 168.8706 1238.4148 2862.8312 531.7330 -37.4766 -1667.0738 0.0000 7618.0190 0.0000 10715.3182 0.0000 10715.3182 10715.3182 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00338039 DU 0 24.9586 DUDX -3107.64 -3107.64 17877.1 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 164.9834 1236.6342 2842.9126 530.0196 -37.4526 -1664.8504 0.0000 7617.3339 0.0000 10689.5808 0.0000 10689.5808 10689.5808 0.0000 LINE MINIMIZER BRACKET: DX 0.000500668 0.00287972 DU -0.778794 25.7374 DUDX -3107.64 -2.81725 17877.1 LINE MINIMIZER REDUCING GRADIENT FROM 3462.83 TO 3.46283 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 168.2326 1237.1719 2863.8769 534.2659 -37.4791 -1668.0104 0.0000 7618.1465 0.0000 10716.2043 0.0000 10716.2043 10716.2043 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002976 DU 0 26.6235 DUDX -3462.83 -3462.83 21301.6 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 164.8993 1236.2897 2842.6778 530.3481 -37.4568 -1665.3370 0.0000 7617.4430 0.0000 10688.8642 0.0000 10688.8642 10688.8642 0.0000 LINE MINIMIZER BRACKET: DX 0.000415242 0.00256076 DU -0.716567 27.3401 DUDX -3462.83 10.6688 21301.6 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 164.8999 1236.3181 2842.6549 530.3114 -37.4564 -1665.2890 0.0000 7617.4320 0.0000 10688.8710 0.0000 10688.8710 10688.8710 0.0000 LINE MINIMIZER BRACKET: DX 4.15242e-05 0.00256076 DU -0.00675848 27.3401 DUDX -336.456 10.6688 21301.6 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 164.8993 1236.2925 2842.6751 530.3444 -37.4567 -1665.3322 0.0000 7617.4419 0.0000 10688.8642 0.0000 10688.8642 10688.8642 0.0000 LINE MINIMIZER BRACKET: DX 4.15242e-06 0.00256076 DU -2.65087e-05 27.3401 DUDX -24.0413 10.6688 21301.6 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 164.8993 1236.2906 2842.6769 530.3470 -37.4568 -1665.3355 0.0000 7617.4426 0.0000 10688.8642 0.0000 10688.8642 10688.8642 0.0000 LINE MINIMIZER BRACKET: DX 1.29895e-06 0.00256076 DU -1.21917e-06 27.3401 DUDX -0.189075 10.6688 21301.6 LINE MINIMIZER REDUCING GRADIENT FROM 3243.23 TO 3.24323 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 168.0958 1240.8806 2866.8755 530.2384 -37.4801 -1667.9446 0.0000 7618.3341 0.0000 10718.9998 0.0000 10718.9998 10718.9998 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00311281 DU 0 30.1356 DUDX -3243.23 -3243.23 22619.3 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: 940 164.7637 1236.4560 2842.5433 530.0782 -37.4601 -1665.7028 0.0000 7617.5506 0.0000 10688.2288 0.0000 10688.2288 10688.2288 0.0000 LINE MINIMIZER BRACKET: DX 0.000390562 0.00272225 DU -0.635437 30.7711 DUDX -3243.23 -9.19568 22619.3 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 164.7600 1236.6409 2842.9865 529.9342 -37.4624 -1665.9521 0.0000 7617.6265 0.0000 10688.5337 0.0000 10688.5337 10688.5337 0.0000 LINE MINIMIZER BRACKET: DX 0.000390562 0.000272225 DU -0.635437 0.304897 DUDX -3243.23 -9.19568 2249.65 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 164.7599 1236.4719 2842.5678 530.0622 -37.4604 -1665.7279 0.0000 7617.5582 0.0000 10688.2316 0.0000 10688.2316 10688.2316 0.0000 LINE MINIMIZER BRACKET: DX 0.000390562 2.72225e-05 DU -0.635437 0.00285088 DUDX -3243.23 -9.19568 216.535 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 164.7633 1236.4575 2842.5455 530.0766 -37.4602 -1665.7053 0.0000 7617.5513 0.0000 10688.2288 0.0000 10688.2288 10688.2288 0.0000 LINE MINIMIZER BRACKET: DX 0.000390562 2.72225e-06 DU -0.635437 8.82368e-06 DUDX -3243.23 -9.19568 13.3757 LINE MINIMIZER REDUCING GRADIENT FROM 2775.05 TO 2.77505 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 169.1632 1236.1277 2864.6917 536.6986 -37.4925 -1669.6656 0.0000 7618.4485 0.0000 10717.9716 0.0000 10717.9716 10717.9716 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00354953 DU 0 29.7428 DUDX -2775.05 -2775.05 19440.8 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 164.7429 1236.0159 2842.2638 530.6432 -37.4646 -1666.2401 0.0000 7617.6592 0.0000 10687.6202 0.0000 10687.6202 10687.6202 0.0000 LINE MINIMIZER BRACKET: DX 0.000441535 0.003108 DU -0.608555 30.3514 DUDX -2775.05 17.2869 19440.8 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 164.7377 1236.0549 2842.2527 530.5832 -37.4642 -1666.1871 0.0000 7617.6483 0.0000 10687.6256 0.0000 10687.6256 10687.6256 0.0000 LINE MINIMIZER BRACKET: DX 4.41535e-05 0.003108 DU -0.00540359 30.3514 DUDX -261.63 17.2869 19440.8 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 164.7423 1236.0197 2842.2623 530.6371 -37.4646 -1666.2348 0.0000 7617.6581 0.0000 10687.6202 0.0000 10687.6202 10687.6202 0.0000 LINE MINIMIZER BRACKET: DX 3.97382e-05 4.41535e-06 DU -0.00543034 2.67526e-05 DUDX -261.63 -10.6016 17.2869 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 164.7425 1236.0185 2842.2628 530.6391 -37.4646 -1666.2365 0.0000 7617.6584 0.0000 10687.6202 0.0000 10687.6202 10687.6202 0.0000 LINE MINIMIZER BRACKET: DX 3.97382e-05 1.4048e-06 DU -0.00543034 1.66492e-05 DUDX -261.63 -10.6016 -1.72843 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 164.7423 1236.0197 2842.2623 530.6371 -37.4646 -1666.2348 0.0000 7617.6581 0.0000 10687.6202 0.0000 10687.6202 10687.6202 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2876.52 TO 2.87652 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: 950 168.3574 1242.1363 2866.9034 527.8970 -37.5036 -1667.8310 0.0000 7618.6651 0.0000 10718.6247 0.0000 10718.6247 10718.6247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00339396 DU 0 31.0045 DUDX -2876.52 -2876.52 21152.7 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 164.6784 1236.3623 2842.1053 530.0487 -37.4697 -1666.4661 0.0000 7617.7750 0.0000 10687.0339 0.0000 10687.0339 10687.0339 0.0000 LINE MINIMIZER BRACKET: DX 0.000406387 0.00298758 DU -0.586255 31.5907 DUDX -2876.52 -7.4947 21152.7 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 164.7177 1236.6818 2842.5275 529.6614 -37.4733 -1666.6292 0.0000 7617.8615 0.0000 10687.3473 0.0000 10687.3473 10687.3473 0.0000 LINE MINIMIZER BRACKET: DX 0.000406387 0.000298758 DU -0.586255 0.313397 DUDX -2876.52 -7.4947 2106.05 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 164.6791 1236.3916 2842.1270 530.0083 -37.4700 -1666.4827 0.0000 7617.7836 0.0000 10687.0369 0.0000 10687.0369 10687.0369 0.0000 LINE MINIMIZER BRACKET: DX 0.000406387 2.98758e-05 DU -0.586255 0.00292785 DUDX -2876.52 -7.4947 203.72 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 164.6784 1236.3652 2842.1073 530.0447 -37.4697 -1666.4678 0.0000 7617.7758 0.0000 10687.0340 0.0000 10687.0340 10687.0340 0.0000 LINE MINIMIZER BRACKET: DX 0.000406387 2.98758e-06 DU -0.586255 1.17768e-05 DUDX -2876.52 -7.4947 13.625 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 164.6784 1236.3632 2842.1060 530.0474 -37.4697 -1666.4666 0.0000 7617.7753 0.0000 10687.0340 0.0000 10687.0340 10687.0340 0.0000 LINE MINIMIZER BRACKET: DX 0.000406387 9.78916e-07 DU -0.586255 9.79927e-06 DUDX -2876.52 -7.4947 -0.574638 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 164.6784 1236.3623 2842.1053 530.0487 -37.4697 -1666.4661 0.0000 7617.7750 0.0000 10687.0339 0.0000 10687.0339 10687.0339 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2827.91 TO 2.82791 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 169.9440 1234.4158 2862.0506 535.9229 -37.4969 -1670.5141 0.0000 7618.8214 0.0000 10713.1436 0.0000 10713.1436 10713.1436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034003 DU 0 26.1096 DUDX -2827.91 -2827.91 18117.5 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 164.8284 1235.6784 2841.9121 530.5882 -37.4738 -1667.0548 0.0000 7617.9117 0.0000 10686.3901 0.0000 10686.3901 10686.3901 0.0000 LINE MINIMIZER BRACKET: DX 0.000457607 0.00294269 DU -0.643856 26.7535 DUDX -2827.91 13.0117 18117.5 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 164.8055 1235.7408 2841.8908 530.5307 -37.4734 -1666.9965 0.0000 7617.8980 0.0000 10686.3960 0.0000 10686.3960 10686.3960 0.0000 LINE MINIMIZER BRACKET: DX 4.57607e-05 0.00294269 DU -0.00591179 26.7535 DUDX -270.827 13.0117 18117.5 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: 960 164.8260 1235.6845 2841.9096 530.5824 -37.4737 -1667.0490 0.0000 7617.9103 0.0000 10686.3901 0.0000 10686.3901 10686.3901 0.0000 LINE MINIMIZER BRACKET: DX 4.57607e-06 0.00294269 DU -5.94775e-07 26.7535 DUDX -15.3694 13.0117 18117.5 LINE MINIMIZER REDUCING GRADIENT FROM 2847.89 TO 2.84789 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 168.8534 1240.8889 2863.9312 527.6545 -37.4996 -1669.0506 0.0000 7619.0518 0.0000 10713.8295 0.0000 10713.8295 10713.8295 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00334974 DU 0 27.4394 DUDX -2847.89 -2847.89 19243.7 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 164.9181 1235.9568 2841.7256 529.9451 -37.4775 -1667.3487 0.0000 7618.0536 0.0000 10685.7730 0.0000 10685.7730 10685.7730 0.0000 LINE MINIMIZER BRACKET: DX 0.000432075 0.00291766 DU -0.617069 28.0564 DUDX -2847.89 -7.26611 19243.7 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 165.0519 1236.2075 2842.1065 529.5584 -37.4800 -1667.5441 0.0000 7618.1510 0.0000 10686.0512 0.0000 10686.0512 10686.0512 0.0000 LINE MINIMIZER BRACKET: DX 0.000432075 0.000291766 DU -0.617069 0.278165 DUDX -2847.89 -7.26611 1914.27 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 164.9288 1235.9794 2841.7454 529.9049 -37.4778 -1667.3685 0.0000 7618.0633 0.0000 10685.7756 0.0000 10685.7756 10685.7756 0.0000 LINE MINIMIZER BRACKET: DX 0.000432075 2.91766e-05 DU -0.617069 0.00260975 DUDX -2847.89 -7.26611 184.786 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 164.9191 1235.9590 2841.7274 529.9411 -37.4776 -1667.3506 0.0000 7618.0546 0.0000 10685.7730 0.0000 10685.7730 10685.7730 0.0000 LINE MINIMIZER BRACKET: DX 0.000432075 2.91766e-06 DU -0.617069 1.53113e-05 DUDX -2847.89 -7.26611 11.9378 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 164.9184 1235.9574 2841.7262 529.9440 -37.4775 -1667.3492 0.0000 7618.0539 0.0000 10685.7730 0.0000 10685.7730 10685.7730 0.0000 LINE MINIMIZER BRACKET: DX 0.000432075 8.47059e-07 DU -0.617069 5.62391e-06 DUDX -2847.89 -7.26611 -1.69079 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 164.9181 1235.9568 2841.7256 529.9451 -37.4775 -1667.3487 0.0000 7618.0536 0.0000 10685.7730 0.0000 10685.7730 10685.7730 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2988.98 TO 2.98898 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 171.0748 1234.2100 2860.2373 535.9675 -37.5155 -1671.1613 0.0000 7619.1770 0.0000 10711.9898 0.0000 10711.9898 10711.9898 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00315772 DU 0 26.2168 DUDX -2988.98 -2988.98 19515.6 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 165.1443 1235.2677 2841.4062 530.5133 -37.4830 -1667.8949 0.0000 7618.1982 0.0000 10685.1518 0.0000 10685.1518 10685.1518 0.0000 LINE MINIMIZER BRACKET: DX 0.000417944 0.00273978 DU -0.621213 26.838 DUDX -2988.98 15.1867 19515.6 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: 970 165.1136 1235.3304 2841.3997 530.4534 -37.4824 -1667.8408 0.0000 7618.1836 0.0000 10685.1574 0.0000 10685.1574 10685.1574 0.0000 LINE MINIMIZER BRACKET: DX 4.17944e-05 0.00273978 DU -0.00563071 26.838 DUDX -284.928 15.1867 19515.6 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 165.1412 1235.2739 2841.4051 530.5073 -37.4829 -1667.8895 0.0000 7618.1967 0.0000 10685.1518 0.0000 10685.1518 10685.1518 0.0000 LINE MINIMIZER BRACKET: DX 4.17944e-06 0.00273978 DU -1.11207e-05 26.838 DUDX -14.8217 15.1867 19515.6 LINE MINIMIZER REDUCING GRADIENT FROM 2471.61 TO 2.47161 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 170.5332 1239.7914 2871.8986 529.6015 -37.5293 -1669.4450 0.0000 7619.3639 0.0000 10724.2143 0.0000 10724.2143 10724.2143 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0038007 DU 0 39.0625 DUDX -2471.61 -2471.61 23023.5 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 165.1936 1235.3606 2841.2449 530.1542 -37.4879 -1668.0796 0.0000 7618.3101 0.0000 10684.6959 0.0000 10684.6959 10684.6959 0.0000 LINE MINIMIZER BRACKET: DX 0.00038007 0.00342063 DU -0.455898 39.5184 DUDX -2471.61 73.3442 23023.5 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 165.1835 1235.3483 2841.2289 530.1868 -37.4874 -1668.0609 0.0000 7618.2988 0.0000 10684.6980 0.0000 10684.6980 10684.6980 0.0000 LINE MINIMIZER BRACKET: DX 3.8007e-05 0.00342063 DU -0.00206703 39.5184 DUDX -181.345 73.3442 23023.5 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 165.1906 1235.3570 2841.2396 530.1635 -37.4878 -1668.0742 0.0000 7618.3069 0.0000 10684.6955 0.0000 10684.6955 10684.6955 0.0000 LINE MINIMIZER BRACKET: DX 2.7095e-05 1.09121e-05 DU -0.00245328 0.000386246 DUDX -181.345 0.21681 73.3442 LINE MINIMIZER REDUCING GRADIENT FROM 1913.47 TO 1.91347 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 171.5734 1237.5385 2874.2210 532.6631 -37.5238 -1670.9884 0.0000 7619.4144 0.0000 10726.8982 0.0000 10726.8982 10726.8982 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00484749 DU 0 42.2027 DUDX -1913.47 -1913.47 19249.7 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 165.2147 1235.1711 2841.2422 530.1356 -37.4917 -1668.4003 0.0000 7618.4142 0.0000 10684.2857 0.0000 10684.2857 10684.2857 0.0000 LINE MINIMIZER BRACKET: DX 0.000484749 0.00436274 DU -0.409868 42.6125 DUDX -1913.47 221.924 19249.7 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 165.2058 1235.1862 2841.2075 530.1356 -37.4913 -1668.3668 0.0000 7618.4031 0.0000 10684.2801 0.0000 10684.2801 10684.2801 0.0000 LINE MINIMIZER BRACKET: DX 0.000434359 5.03898e-05 DU -0.415456 0.00558723 DUDX -1913.47 0.0991247 221.924 LINE MINIMIZER REDUCING GRADIENT FROM 2079.38 TO 2.07938 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 170.6747 1239.1645 2866.1649 533.6141 -37.5174 -1671.7456 0.0000 7619.4866 0.0000 10719.8418 0.0000 10719.8418 10719.8418 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0044325 DU 0 35.5617 DUDX -2079.38 -2079.38 18099.5 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: 980 165.2423 1235.2286 2840.8160 530.2471 -37.4944 -1668.7446 0.0000 7618.5111 0.0000 10683.8061 0.0000 10683.8061 10683.8061 0.0000 LINE MINIMIZER BRACKET: DX 0.000456175 0.00397632 DU -0.473944 36.0356 DUDX -2079.38 1.65323 18099.5 LINE MINIMIZER REDUCING GRADIENT FROM 2415.25 TO 2.41525 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 169.3315 1237.2328 2861.3664 531.0380 -37.5272 -1671.2732 0.0000 7619.5880 0.0000 10709.7562 0.0000 10709.7562 10709.7562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0037926 DU 0 25.9501 DUDX -2415.25 -2415.25 16092.8 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 165.2426 1235.1258 2840.7058 530.0948 -37.4992 -1669.1087 0.0000 7618.6473 0.0000 10683.2085 0.0000 10683.2085 10683.2085 0.0000 LINE MINIMIZER BRACKET: DX 0.000494735 0.00329786 DU -0.597596 26.5477 DUDX -2415.25 -0.259498 16092.8 LINE MINIMIZER REDUCING GRADIENT FROM 2999.6 TO 2.9996 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 168.7062 1235.2475 2856.9327 532.4486 -37.5429 -1672.2925 0.0000 7619.7243 0.0000 10703.2239 0.0000 10703.2239 10703.2239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00304167 DU 0 20.0154 DUDX -2999.6 -2999.6 16138.2 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 165.3209 1234.8133 2840.4827 530.2164 -37.5066 -1669.6422 0.0000 7618.8110 0.0000 10682.4954 0.0000 10682.4954 10682.4954 0.0000 LINE MINIMIZER BRACKET: DX 0.000476189 0.00256548 DU -0.713106 20.7285 DUDX -2999.6 4.17068 16138.2 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 165.3053 1234.8390 2840.4587 530.2002 -37.5059 -1669.5895 0.0000 7618.7945 0.0000 10682.5024 0.0000 10682.5024 10682.5024 0.0000 LINE MINIMIZER BRACKET: DX 4.76189e-05 0.00256548 DU -0.0069332 20.7285 DUDX -296.131 4.17068 16138.2 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 165.3192 1234.8158 2840.4798 530.2148 -37.5065 -1669.6370 0.0000 7618.8093 0.0000 10682.4955 0.0000 10682.4955 10682.4955 0.0000 LINE MINIMIZER BRACKET: DX 4.76189e-06 0.00256548 DU -4.31256e-05 20.7285 DUDX -25.8587 4.17068 16138.2 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 165.3206 1234.8137 2840.4822 530.2162 -37.5066 -1669.6414 0.0000 7618.8107 0.0000 10682.4954 0.0000 10682.4954 10682.4954 0.0000 LINE MINIMIZER BRACKET: DX 4.01114e-06 7.50744e-07 DU -5.43775e-05 1.12519e-05 DUDX -25.8587 -0.563661 4.17068 LINE MINIMIZER REDUCING GRADIENT FROM 3725.32 TO 3.72532 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 168.1002 1236.2376 2850.4283 530.3400 -37.5306 -1672.6820 0.0000 7619.8742 0.0000 10694.7677 0.0000 10694.7677 10694.7677 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00243734 DU 0 12.2723 DUDX -3725.32 -3725.32 13808.9 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 165.4604 1234.7860 2840.0637 530.0257 -37.5125 -1670.3253 0.0000 7619.0306 0.0000 10681.5286 0.0000 10681.5286 10681.5286 0.0000 LINE MINIMIZER BRACKET: DX 0.000518229 0.00191911 DU -0.966858 13.2392 DUDX -3725.32 -4.95273 13808.9 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: 990 165.5737 1234.8210 2840.2556 529.9849 -37.5146 -1670.5736 0.0000 7619.1129 0.0000 10681.6599 0.0000 10681.6599 10681.6599 0.0000 LINE MINIMIZER BRACKET: DX 0.000518229 0.000191911 DU -0.966858 0.131386 DUDX -3725.32 -4.95273 1374.36 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 165.4702 1234.7884 2840.0745 530.0209 -37.5127 -1670.3503 0.0000 7619.0388 0.0000 10681.5298 0.0000 10681.5298 10681.5298 0.0000 LINE MINIMIZER BRACKET: DX 0.000518229 1.91911e-05 DU -0.966858 0.00123506 DUDX -3725.32 -4.95273 132.945 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 165.4613 1234.7863 2840.0647 530.0252 -37.5125 -1670.3278 0.0000 7619.0314 0.0000 10681.5286 0.0000 10681.5286 10681.5286 0.0000 LINE MINIMIZER BRACKET: DX 1.91911e-06 1.7272e-05 DU -6.86698e-07 0.00123574 DUDX -4.95273 8.83675 132.945 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5200.48 TO 5.20048 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 209.9648 1254.3943 3611.2886 599.6217 -37.5071 -1668.3706 0.0000 7619.0523 0.0000 11588.4440 0.0000 11588.4440 11588.4440 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00732623 DU 0 906.915 DUDX -5200.48 -5200.48 246789 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 165.5966 1233.6741 2845.7706 531.4643 -37.5121 -1670.4646 0.0000 7619.0300 0.0000 10687.5589 0.0000 10687.5589 10687.5589 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000732623 DU 0 6.0303 DUDX -5200.48 -5200.48 21622.7 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 165.4135 1234.5188 2839.8626 530.2070 -37.5124 -1670.3601 0.0000 7619.0311 0.0000 10681.1605 0.0000 10681.1605 10681.1605 0.0000 LINE MINIMIZER BRACKET: DX 0.000141829 0.000590793 DU -0.368012 6.39831 DUDX -5200.48 9.84835 21622.7 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 165.4167 1234.5444 2839.8545 530.1868 -37.5125 -1670.3570 0.0000 7619.0311 0.0000 10681.1641 0.0000 10681.1641 10681.1641 0.0000 LINE MINIMIZER BRACKET: DX 1.41829e-05 0.000590793 DU -0.00356283 6.39831 DUDX -510.868 9.84835 21622.7 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 165.4138 1234.5213 2839.8615 530.2050 -37.5124 -1670.3598 0.0000 7619.0311 0.0000 10681.1606 0.0000 10681.1606 10681.1606 0.0000 LINE MINIMIZER BRACKET: DX 1.41829e-06 0.000590793 DU -4.27504e-05 6.39831 DUDX -42.22 9.84835 21622.7 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 165.4136 1234.5191 2839.8625 530.2068 -37.5124 -1670.3600 0.0000 7619.0311 0.0000 10681.1605 0.0000 10681.1605 10681.1605 0.0000 LINE MINIMIZER BRACKET: DX 1.24365e-06 1.7464e-07 DU -4.39469e-05 1.19647e-06 DUDX -42.22 3.43702 9.84835 LINE MINIMIZER REDUCING GRADIENT FROM 901.19 TO 0.90119 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 438.6988 1342.6432 3286.5312 587.2719 -37.4393 -1665.6571 0.0000 7618.9501 0.0000 11570.9988 0.0000 11570.9988 11570.9988 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0309613 DU 0 889.838 DUDX -901.19 -901.19 58024.5 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: 19.9168, 0.0198811/step Wall: 20.0628, 0.0200271/step, 0.00556308 hours remaining, 90.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 167.3737 1234.1401 2844.3024 530.7086 -37.5048 -1670.4394 0.0000 7619.0174 0.0000 10687.5982 0.0000 10687.5982 10687.5982 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0 0.00309613 DU 0 6.43761 DUDX -901.19 -901.19 5060.09 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 0.001 seconds, 90.094 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, 90.094 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 165.3480 1234.3026 2839.9527 530.2085 -37.5113 -1670.3798 0.0000 7619.0289 0.0000 10680.9496 0.0000 10680.9496 10680.9496 0.0000 LINE MINIMIZER BRACKET: DX 0.000468086 0.00262804 DU -0.210985 6.64859 DUDX -901.19 -0.179244 5060.09 LINE MINIMIZER REDUCING GRADIENT FROM 961.974 TO 0.961974 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 302.6758 1326.7792 3078.3583 567.7587 -37.5002 -1666.1119 0.0000 7618.9009 0.0000 11190.8609 0.0000 11190.8609 11190.8609 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0223461 DU 0 509.911 DUDX -961.974 -961.974 46426.8 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 166.4635 1234.6983 2841.2830 530.6789 -37.5100 -1670.4887 0.0000 7619.0120 0.0000 10684.1372 0.0000 10684.1372 10684.1372 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00223461 DU 0 3.1876 DUDX -961.974 -961.974 3814.42 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 165.3471 1234.2242 2839.8147 530.2442 -37.5110 -1670.4113 0.0000 7619.0254 0.0000 10680.7332 0.0000 10680.7332 10680.7332 0.0000 LINE MINIMIZER BRACKET: DX 0.000450008 0.0017846 DU -0.2164 3.404 DUDX -961.974 0.102048 3814.42 LINE MINIMIZER REDUCING GRADIENT FROM 853.733 TO 0.853733 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 221.7758 1285.6794 3023.5598 550.3743 -37.5857 -1666.1661 0.0000 7618.9331 0.0000 10996.5704 0.0000 10996.5704 10996.5704 0.0000 LINE MINIMIZER BRACKET: DX 0 0.016864 DU 0 315.837 DUDX -853.733 -853.733 38176.8 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 165.4699 1234.2451 2841.6488 530.0611 -37.5185 -1670.3078 0.0000 7619.0133 0.0000 10682.6119 0.0000 10682.6119 10682.6119 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016864 DU 0 1.87877 DUDX -853.733 -853.733 3081.15 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 165.2696 1234.1320 2839.8975 530.1628 -37.5126 -1670.3949 0.0000 7619.0228 0.0000 10680.5771 0.0000 10680.5771 10680.5771 0.0000 LINE MINIMIZER BRACKET: DX 0.000365824 0.00132058 DU -0.156109 2.03488 DUDX -853.733 0.208548 3081.15 LINE MINIMIZER REDUCING GRADIENT FROM 659.208 TO 0.659208 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 211.2210 1268.6750 2932.3510 539.0501 -37.5557 -1667.5105 0.0000 7618.9346 0.0000 10865.1655 0.0000 10865.1655 10865.1655 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0154205 DU 0 184.588 DUDX -659.208 -659.208 24584.4 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 165.2523 1234.6672 2840.4443 529.9768 -37.5170 -1670.3276 0.0000 7619.0122 0.0000 10681.5082 0.0000 10681.5082 10681.5082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00154205 DU 0 0.931139 DUDX -659.208 -659.208 1867.01 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 165.1662 1234.2091 2839.8538 530.0912 -37.5138 -1670.3821 0.0000 7619.0200 0.0000 10680.4444 0.0000 10680.4444 10680.4444 0.0000 LINE MINIMIZER BRACKET: DX 0.000402417 0.00113964 DU -0.132665 1.0638 DUDX -659.208 -0.0668213 1867.01 LINE MINIMIZER REDUCING GRADIENT FROM 606.613 TO 0.606613 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 186.8499 1247.6247 2889.7248 542.1368 -37.5014 -1669.7814 0.0000 7618.8798 0.0000 10777.9333 0.0000 10777.9333 10777.9333 0.0000 LINE MINIMIZER BRACKET: DX 0 0.012773 DU 0 97.4889 DUDX -606.613 -606.613 15851.2 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 165.1264 1234.0432 2839.8049 530.7242 -37.5126 -1670.4672 0.0000 7619.0048 0.0000 10680.7237 0.0000 10680.7237 10680.7237 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012773 DU 0 0.279279 DUDX -606.613 -606.613 1043.78 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 165.0945 1234.1092 2839.7054 530.3090 -37.5133 -1670.4171 0.0000 7619.0143 0.0000 10680.3020 0.0000 10680.3020 10680.3020 0.0000 LINE MINIMIZER BRACKET: DX 0.000469446 0.000807859 DU -0.142373 0.421652 DUDX -606.613 0.0220308 1043.78 LINE MINIMIZER REDUCING GRADIENT FROM 689.962 TO 0.689962 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 177.7648 1245.5722 2867.7678 529.6778 -37.5059 -1668.6451 0.0000 7618.9197 0.0000 10733.5512 0.0000 10733.5512 10733.5512 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00932063 DU 0 53.2492 DUDX -689.962 -689.962 12112.8 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 164.9840 1234.2415 2839.9090 529.9741 -37.5127 -1670.3441 0.0000 7619.0040 0.0000 10680.2557 0.0000 10680.2557 10680.2557 0.0000 LINE MINIMIZER BRACKET: DX 0.000932063 0.00838857 DU -0.0462837 53.2955 DUDX -689.962 590.653 12112.8 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 164.9969 1234.1525 2839.7432 530.1210 -37.5130 -1670.3807 0.0000 7619.0088 0.0000 10680.1288 0.0000 10680.1288 10680.1288 0.0000 LINE MINIMIZER BRACKET: DX 0.000502173 0.00042989 DU -0.173219 0.126936 DUDX -689.962 -0.0327205 590.653 LINE MINIMIZER REDUCING GRADIENT FROM 914.316 TO 0.914316 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 172.6408 1237.0456 2862.5306 536.0153 -37.5224 -1669.6911 0.0000 7618.9073 0.0000 10719.9261 0.0000 10719.9261 10719.9261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00626341 DU 0 39.7973 DUDX -914.316 -914.316 13607.3 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 164.9719 1233.7418 2839.7469 530.4655 -37.5140 -1670.3978 0.0000 7618.9978 0.0000 10680.0121 0.0000 10680.0121 10680.0121 0.0000 LINE MINIMIZER BRACKET: DX 0.000626341 0.00563707 DU -0.116721 39.914 DUDX -914.316 541.587 13607.3 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 164.9608 1233.8764 2839.6863 530.3310 -37.5136 -1670.3937 0.0000 7619.0019 0.0000 10679.9490 0.0000 10679.9490 10679.9490 0.0000 LINE MINIMIZER BRACKET: DX 0.000393342 0.000232998 DU -0.179814 0.063093 DUDX -914.316 0.0695689 541.587 LINE MINIMIZER REDUCING GRADIENT FROM 849.618 TO 0.849618 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 171.5813 1240.4527 2852.7895 530.9697 -37.5285 -1669.0760 0.0000 7618.9695 0.0000 10708.1581 0.0000 10708.1581 10708.1581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00606326 DU 0 28.2091 DUDX -849.618 -849.618 10158.2 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 164.8489 1233.9881 2839.5722 530.2090 -37.5152 -1670.3337 0.0000 7618.9979 0.0000 10679.7672 0.0000 10679.7672 10679.7672 0.0000 LINE MINIMIZER BRACKET: DX 0.000606326 0.00545694 DU -0.181801 28.3909 DUDX -849.618 249.922 10158.2 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 164.8593 1233.9521 2839.5703 530.2331 -37.5149 -1670.3488 0.0000 7618.9988 0.0000 10679.7499 0.0000 10679.7499 10679.7499 0.0000 LINE MINIMIZER BRACKET: DX 0.000468509 0.000137818 DU -0.199054 0.0172521 DUDX -849.618 -0.0382364 249.922 LINE MINIMIZER REDUCING GRADIENT FROM 894.24 TO 0.89424 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 170.3399 1236.2485 2853.3381 535.1058 -37.5246 -1670.5739 0.0000 7619.0289 0.0000 10705.9626 0.0000 10705.9626 10705.9626 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00529105 DU 0 26.2127 DUDX -894.24 -894.24 10799.1 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 164.8154 1233.7524 2839.4229 530.5424 -37.5159 -1670.4320 0.0000 7619.0011 0.0000 10679.5864 0.0000 10679.5864 10679.5864 0.0000 LINE MINIMIZER BRACKET: DX 0.000529105 0.00476195 DU -0.163546 26.3762 DUDX -894.24 276.005 10799.1 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 164.8139 1233.7909 2839.4271 530.4659 -37.5157 -1670.4136 0.0000 7619.0006 0.0000 10679.5692 0.0000 10679.5692 10679.5692 0.0000 LINE MINIMIZER BRACKET: DX 0.000404311 0.000124794 DU -0.180761 0.0172149 DUDX -894.24 0.0107115 276.005 LINE MINIMIZER REDUCING GRADIENT FROM 854.789 TO 0.854789 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 171.0227 1237.5130 2850.5490 530.2909 -37.5331 -1669.3740 0.0000 7619.1334 0.0000 10701.6019 0.0000 10701.6019 10701.6019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00512929 DU 0 22.0327 DUDX -854.789 -854.789 9448.99 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 164.8239 1233.7688 2839.3630 530.3053 -37.5175 -1670.3621 0.0000 7619.0133 0.0000 10679.3947 0.0000 10679.3947 10679.3947 0.0000 LINE MINIMIZER BRACKET: DX 0.000512929 0.00461636 DU -0.174474 22.2072 DUDX -854.789 174.569 9448.99 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 164.8126 1233.7664 2839.3555 530.3303 -37.5172 -1670.3716 0.0000 7619.0111 0.0000 10679.3871 0.0000 10679.3871 10679.3871 0.0000 LINE MINIMIZER BRACKET: DX 0.000425948 8.69807e-05 DU -0.182058 0.00758375 DUDX -854.789 -0.00531635 174.569 LINE MINIMIZER REDUCING GRADIENT FROM 779.231 TO 0.779231 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 171.1509 1233.8722 2851.9474 532.8716 -37.5442 -1670.0133 0.0000 7619.1827 0.0000 10701.4673 0.0000 10701.4673 10701.4673 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00524788 DU 0 22.0802 DUDX -779.231 -779.231 9191 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 164.9085 1233.4285 2839.3296 530.4474 -37.5200 -1670.3816 0.0000 7619.0277 0.0000 10679.2401 0.0000 10679.2401 10679.2401 0.0000 LINE MINIMIZER BRACKET: DX 0.000524788 0.00472309 DU -0.14706 22.2273 DUDX -779.231 218.715 9191 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 164.8772 1233.4959 2839.3108 530.4192 -37.5194 -1670.3803 0.0000 7619.0240 0.0000 10679.2275 0.0000 10679.2275 10679.2275 0.0000 LINE MINIMIZER BRACKET: DX 0.000409765 0.000115022 DU -0.159631 0.0125715 DUDX -779.231 0.00736973 218.715 LINE MINIMIZER REDUCING GRADIENT FROM 796.446 TO 0.796446 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 169.2873 1234.9752 2846.8014 531.5315 -37.5395 -1669.8540 0.0000 7619.2685 0.0000 10694.4704 0.0000 10694.4704 10694.4704 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00485242 DU 0 15.2429 DUDX -796.446 -796.446 7082.11 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 164.9059 1233.3579 2839.1762 530.4322 -37.5215 -1670.3669 0.0000 7619.0482 0.0000 10679.0319 0.0000 10679.0319 10679.0319 0.0000 LINE MINIMIZER BRACKET: DX 0.000490723 0.00436169 DU -0.195558 15.4385 DUDX -796.446 -0.475454 7082.11 LINE MINIMIZER REDUCING GRADIENT FROM 923.084 TO 0.923084 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 168.8213 1235.1393 2845.4238 531.4288 -37.5349 -1670.1949 0.0000 7619.3378 0.0000 10692.4212 0.0000 10692.4212 10692.4212 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00402946 DU 0 13.3893 DUDX -923.084 -923.084 7570.2 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 164.9072 1233.2654 2839.0419 530.4483 -37.5231 -1670.3891 0.0000 7619.0791 0.0000 10678.8298 0.0000 10678.8298 10678.8298 0.0000 LINE MINIMIZER BRACKET: DX 0.00043801 0.00359145 DU -0.202157 13.5915 DUDX -923.084 -0.100916 7570.2 LINE MINIMIZER REDUCING GRADIENT FROM 821.773 TO 0.821773 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 167.7671 1233.9765 2847.5529 532.2000 -37.5214 -1670.6896 0.0000 7619.3797 0.0000 10692.6651 0.0000 10692.6651 10692.6651 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0043737 DU 0 13.8354 DUDX -821.773 -821.773 7149.68 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 164.8888 1233.0864 2839.0194 530.5210 -37.5230 -1670.4576 0.0000 7619.1095 0.0000 10678.6444 0.0000 10678.6444 10678.6444 0.0000 LINE MINIMIZER BRACKET: DX 0.000450956 0.00392275 DU -0.18533 14.0207 DUDX -821.773 -0.138392 7149.68 LINE MINIMIZER REDUCING GRADIENT FROM 907.608 TO 0.907608 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 167.8787 1234.3744 2844.9597 531.3385 -37.5309 -1669.8325 0.0000 7619.4135 0.0000 10690.6015 0.0000 10690.6015 10690.6015 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00387234 DU 0 11.9571 DUDX -907.608 -907.608 7084.18 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 164.8409 1232.9534 2838.9373 530.5195 -37.5240 -1670.4256 0.0000 7619.1434 0.0000 10678.4448 0.0000 10678.4448 10678.4448 0.0000 LINE MINIMIZER BRACKET: DX 0.000439823 0.00343251 DU -0.199598 12.1567 DUDX -907.608 0.00776212 7084.18 LINE MINIMIZER REDUCING GRADIENT FROM 870.799 TO 0.870799 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 167.8785 1233.8606 2848.2126 534.4398 -37.5452 -1670.7794 0.0000 7619.4364 0.0000 10695.5033 0.0000 10695.5033 10695.5033 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00397687 DU 0 17.0585 DUDX -870.799 -870.799 9447.1 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 164.7749 1232.7735 2838.8129 530.7923 -37.5262 -1670.4956 0.0000 7619.1721 0.0000 10678.3038 0.0000 10678.3038 10678.3038 0.0000 LINE MINIMIZER BRACKET: DX 0.000397687 0.00357919 DU -0.140994 17.1994 DUDX -870.799 161.72 9447.1 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 164.7798 1232.7977 2838.8169 530.7478 -37.5259 -1670.4851 0.0000 7619.1676 0.0000 10678.2988 0.0000 10678.2988 10678.2988 0.0000 LINE MINIMIZER BRACKET: DX 0.000335398 6.2289e-05 DU -0.146019 0.00502442 DUDX -870.799 0.010789 161.72 LINE MINIMIZER REDUCING GRADIENT FROM 591.751 TO 0.591751 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 168.5355 1237.6047 2848.1692 529.7568 -37.5297 -1670.1234 0.0000 7619.4891 0.0000 10695.9021 0.0000 10695.9021 10695.9021 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00577632 DU 0 17.6033 DUDX -591.751 -591.751 6688.86 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 164.6377 1232.9713 2838.8200 530.5495 -37.5264 -1670.4841 0.0000 7619.1991 0.0000 10678.1671 0.0000 10678.1671 10678.1671 0.0000 LINE MINIMIZER BRACKET: DX 0.000577632 0.00519869 DU -0.131694 17.7349 DUDX -591.751 135.812 6688.86 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 164.6555 1232.9337 2838.8037 530.5848 -37.5263 -1670.4849 0.0000 7619.1932 0.0000 10678.1598 0.0000 10678.1598 10678.1598 0.0000 LINE MINIMIZER BRACKET: DX 0.000469813 0.000107819 DU -0.139017 0.00732269 DUDX -591.751 0.00218849 135.812 LINE MINIMIZER REDUCING GRADIENT FROM 648.971 TO 0.648971 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 168.3500 1235.9695 2846.3351 532.5578 -37.5090 -1670.4670 0.0000 7619.5083 0.0000 10694.7447 0.0000 10694.7447 10694.7447 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00524019 DU 0 16.5849 DUDX -648.971 -648.971 6979.59 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 164.5642 1232.9368 2838.6550 530.6830 -37.5247 -1670.5188 0.0000 7619.2240 0.0000 10678.0196 0.0000 10678.0196 10678.0196 0.0000 LINE MINIMIZER BRACKET: DX 0.000524019 0.00471618 DU -0.140216 16.7251 DUDX -648.971 113.828 6979.59 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 164.5713 1232.9321 2838.6645 530.6669 -37.5249 -1670.5142 0.0000 7619.2194 0.0000 10678.0151 0.0000 10678.0151 10678.0151 0.0000 LINE MINIMIZER BRACKET: DX 0.000445824 7.81951e-05 DU -0.144676 0.00445935 DUDX -648.971 0.00556925 113.828 LINE MINIMIZER REDUCING GRADIENT FROM 589.316 TO 0.589316 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 168.0032 1234.9865 2846.5618 531.6332 -37.5213 -1670.1561 0.0000 7619.5628 0.0000 10693.0699 0.0000 10693.0699 10693.0699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00578611 DU 0 15.0548 DUDX -589.316 -589.316 5794.64 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 164.4862 1232.8455 2838.6333 530.6785 -37.5247 -1670.5131 0.0000 7619.2530 0.0000 10677.8588 0.0000 10677.8588 10677.8588 0.0000 LINE MINIMIZER BRACKET: DX 0.000578611 0.0052075 DU -0.156365 15.2112 DUDX -589.316 48.8138 5794.64 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 164.4904 1232.8513 2838.6282 530.6765 -37.5247 -1670.5136 0.0000 7619.2496 0.0000 10677.8578 0.0000 10677.8578 10677.8578 0.0000 LINE MINIMIZER BRACKET: DX 0.00052075 5.78611e-05 DU -0.157346 0.00098093 DUDX -589.316 -14.9982 48.8138 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 164.4893 1232.8499 2838.6293 530.6769 -37.5247 -1670.5135 0.0000 7619.2504 0.0000 10677.8577 0.0000 10677.8577 10677.8577 0.0000 LINE MINIMIZER BRACKET: DX 1.35802e-05 4.42809e-05 DU -0.000102929 0.00108386 DUDX -14.9982 -0.0212707 48.8138 LINE MINIMIZER REDUCING GRADIENT FROM 842.388 TO 0.842388 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 167.6921 1234.9519 2846.0631 531.3065 -37.5348 -1670.4911 0.0000 7619.6247 0.0000 10691.6124 0.0000 10691.6124 10691.6124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00408029 DU 0 13.7547 DUDX -842.388 -842.388 7584.91 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 164.4626 1232.8005 2838.5628 530.6465 -37.5259 -1670.5477 0.0000 7619.2871 0.0000 10677.6859 0.0000 10677.6859 10677.6859 0.0000 LINE MINIMIZER BRACKET: DX 0.000408029 0.00367226 DU -0.171747 13.9265 DUDX -842.388 0.437807 7584.91 LINE MINIMIZER REDUCING GRADIENT FROM 750.212 TO 0.750212 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 168.1410 1235.9067 2844.6389 530.7824 -37.5341 -1671.1404 0.0000 7619.6877 0.0000 10690.4823 0.0000 10690.4823 10690.4823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00464837 DU 0 12.7963 DUDX -750.212 -750.212 6255.42 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 164.4812 1232.8500 2838.4502 530.5658 -37.5269 -1670.6500 0.0000 7619.3290 0.0000 10677.4993 0.0000 10677.4993 10677.4993 0.0000 LINE MINIMIZER BRACKET: DX 0.000497742 0.00415062 DU -0.186634 12.983 DUDX -750.212 0.313669 6255.42 LINE MINIMIZER REDUCING GRADIENT FROM 885.794 TO 0.885794 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 168.9412 1234.9527 2845.2135 532.2720 -37.5570 -1671.2773 0.0000 7619.7626 0.0000 10692.3077 0.0000 10692.3077 10692.3077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400579 DU 0 14.8085 DUDX -885.794 -885.794 8279.38 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 164.5252 1232.7824 2838.2877 530.6419 -37.5300 -1670.7505 0.0000 7619.3715 0.0000 10677.3281 0.0000 10677.3281 10677.3281 0.0000 LINE MINIMIZER BRACKET: DX 0.000400579 0.00360521 DU -0.171204 14.9797 DUDX -885.794 30.9696 8279.38 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 164.5168 1232.7864 2838.2955 530.6333 -37.5297 -1670.7408 0.0000 7619.3672 0.0000 10677.3287 0.0000 10677.3287 10677.3287 0.0000 LINE MINIMIZER BRACKET: DX 4.00579e-05 0.00360521 DU -0.000589943 14.9797 DUDX -60.6984 30.9696 8279.38 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 164.5222 1232.7837 2838.2901 530.6390 -37.5299 -1670.7472 0.0000 7619.3700 0.0000 10677.3279 0.0000 10677.3279 10677.3279 0.0000 LINE MINIMIZER BRACKET: DX 2.64839e-05 1.3574e-05 DU -0.000796944 0.000207001 DUDX -60.6984 -0.092713 30.9696 LINE MINIMIZER REDUCING GRADIENT FROM 673.517 TO 0.673517 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 168.3135 1236.4052 2848.1126 530.1397 -37.5718 -1670.6838 0.0000 7619.8655 0.0000 10694.5809 0.0000 10694.5809 10694.5809 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0054253 DU 0 17.253 DUDX -673.517 -673.517 7041.18 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 164.4453 1232.8492 2838.2898 530.4819 -37.5343 -1670.7792 0.0000 7619.4185 0.0000 10677.1713 0.0000 10677.1713 10677.1713 0.0000 LINE MINIMIZER BRACKET: DX 0.00054253 0.00488277 DU -0.156624 17.4097 DUDX -673.517 96.1409 7041.18 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 164.4494 1232.8374 2838.2779 530.5002 -37.5338 -1670.7756 0.0000 7619.4125 0.0000 10677.1680 0.0000 10677.1680 10677.1680 0.0000 LINE MINIMIZER BRACKET: DX 0.000474761 6.77689e-05 DU -0.159892 0.00326806 DUDX -673.517 -0.0153137 96.1409 LINE MINIMIZER REDUCING GRADIENT FROM 797.405 TO 0.797405 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 168.8925 1235.8350 2847.3462 531.5011 -37.5761 -1671.3788 0.0000 7619.9492 0.0000 10694.5692 0.0000 10694.5692 10694.5692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00471986 DU 0 17.4012 DUDX -797.405 -797.405 8177.38 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 164.4074 1232.8441 2838.1988 530.5036 -37.5382 -1670.8776 0.0000 7619.4650 0.0000 10677.0031 0.0000 10677.0031 10677.0031 0.0000 LINE MINIMIZER BRACKET: DX 0.000471986 0.00424788 DU -0.164913 17.5661 DUDX -797.405 98.6339 8177.38 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 164.4068 1232.8402 2838.1967 530.5022 -37.5377 -1670.8668 0.0000 7619.4592 0.0000 10677.0005 0.0000 10677.0005 10677.0005 0.0000 LINE MINIMIZER BRACKET: DX 0.000420033 5.19533e-05 DU -0.16746 0.00254722 DUDX -797.405 -0.0055403 98.6339 LINE MINIMIZER REDUCING GRADIENT FROM 823.902 TO 0.823902 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 169.0893 1235.9938 2846.3320 531.2742 -37.5777 -1672.3299 0.0000 7620.0567 0.0000 10692.8384 0.0000 10692.8384 10692.8384 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00471993 DU 0 15.8378 DUDX -823.902 -823.902 7538.12 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 164.4689 1232.8588 2838.0839 530.4797 -37.5419 -1671.0582 0.0000 7619.5177 0.0000 10676.8089 0.0000 10676.8089 10676.8089 0.0000 LINE MINIMIZER BRACKET: DX 0.000471993 0.00424794 DU -0.19168 16.0295 DUDX -823.902 11.7299 7538.12 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 164.4586 1232.8540 2838.0859 530.4809 -37.5415 -1671.0395 0.0000 7619.5118 0.0000 10676.8103 0.0000 10676.8103 10676.8103 0.0000 LINE MINIMIZER BRACKET: DX 4.71993e-05 0.00424794 DU -0.00141442 16.0295 DUDX -71.8324 11.7299 7538.12 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 164.4674 1232.8581 2838.0841 530.4799 -37.5418 -1671.0556 0.0000 7619.5168 0.0000 10676.8088 0.0000 10676.8088 10676.8088 0.0000 LINE MINIMIZER BRACKET: DX 4.05604e-05 6.63889e-06 DU -0.00145744 4.30172e-05 DUDX -71.8324 -0.0237141 11.7299 LINE MINIMIZER REDUCING GRADIENT FROM 889.98 TO 0.88998 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 170.9768 1233.5800 2848.0700 530.5164 -37.5797 -1672.7203 0.0000 7620.1915 0.0000 10693.0346 0.0000 10693.0346 10693.0346 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00442903 DU 0 16.2258 DUDX -889.98 -889.98 8215.8 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 164.6680 1232.6314 2838.1641 530.3849 -37.5458 -1671.2692 0.0000 7619.5830 0.0000 10676.6165 0.0000 10676.6165 10676.6165 0.0000 LINE MINIMIZER BRACKET: DX 0.000442903 0.00398613 DU -0.192359 16.4181 DUDX -889.98 21.3109 8215.8 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 164.6434 1232.6511 2838.1469 530.3934 -37.5454 -1671.2483 0.0000 7619.5763 0.0000 10676.6175 0.0000 10676.6175 10676.6175 0.0000 LINE MINIMIZER BRACKET: DX 4.42903e-05 0.00398613 DU -0.00107082 16.4181 DUDX -69.8024 21.3109 8215.8 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 164.6622 1232.6360 2838.1599 530.3869 -37.5457 -1671.2643 0.0000 7619.5814 0.0000 10676.6163 0.0000 10676.6163 10676.6163 0.0000 LINE MINIMIZER BRACKET: DX 3.39155e-05 1.03748e-05 DU -0.00117394 0.000103115 DUDX -69.8024 -0.0317274 21.3109 LINE MINIMIZER REDUCING GRADIENT FROM 861.903 TO 0.861903 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 171.3077 1233.0618 2847.9945 531.6989 -37.5940 -1673.0297 0.0000 7620.3146 0.0000 10693.7537 0.0000 10693.7537 10693.7537 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00457552 DU 0 17.1373 DUDX -861.903 -861.903 8355.67 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 164.8735 1232.3861 2838.1568 530.4024 -37.5508 -1671.4887 0.0000 7619.6533 0.0000 10676.4328 0.0000 10676.4328 10676.4328 0.0000 LINE MINIMIZER BRACKET: DX 0.000457552 0.00411797 DU -0.183596 17.3209 DUDX -861.903 59.3605 8355.67 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 164.8479 1232.4082 2838.1473 530.3996 -37.5503 -1671.4667 0.0000 7619.6461 0.0000 10676.4321 0.0000 10676.4321 10676.4321 0.0000 LINE MINIMIZER BRACKET: DX 0.000411797 4.57552e-05 DU -0.184203 0.000607684 DUDX -861.903 -32.7633 59.3605 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 164.8569 1232.4003 2838.1504 530.4006 -37.5505 -1671.4745 0.0000 7619.6487 0.0000 10676.4319 0.0000 10676.4319 10676.4319 0.0000 LINE MINIMIZER BRACKET: DX 1.62787e-05 2.94765e-05 DU -0.000279734 0.000887418 DUDX -32.7633 0.0124086 59.3605 LINE MINIMIZER REDUCING GRADIENT FROM 825.739 TO 0.825739 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 170.5113 1235.3064 2845.1572 532.6006 -37.5928 -1673.7498 0.0000 7620.3941 0.0000 10692.6269 0.0000 10692.6269 10692.6269 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00479126 DU 0 16.1951 DUDX -825.739 -825.739 7588.52 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 164.9359 1232.3829 2837.9751 530.5256 -37.5549 -1671.7487 0.0000 7619.7218 0.0000 10676.2378 0.0000 10676.2378 10676.2378 0.0000 LINE MINIMIZER BRACKET: DX 0.000479126 0.00431213 DU -0.194106 16.3892 DUDX -825.739 15.3462 7588.52 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 164.9232 1232.3815 2837.9838 530.5122 -37.5545 -1671.7217 0.0000 7619.7145 0.0000 10676.2390 0.0000 10676.2390 10676.2390 0.0000 LINE MINIMIZER BRACKET: DX 4.79126e-05 0.00431213 DU -0.00125178 16.3892 DUDX -68.7581 15.3462 7588.52 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 164.9335 1232.3826 2837.9765 530.5231 -37.5548 -1671.7437 0.0000 7619.7205 0.0000 10676.2377 0.0000 10676.2377 10676.2377 0.0000 LINE MINIMIZER BRACKET: DX 3.9048e-05 8.86459e-06 DU -0.0013191 6.73196e-05 DUDX -68.7581 -0.21444 15.3462 LINE MINIMIZER REDUCING GRADIENT FROM 849.22 TO 0.84922 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 169.5512 1235.9126 2848.9512 531.5784 -37.5891 -1674.3532 0.0000 7620.4799 0.0000 10694.5309 0.0000 10694.5309 10694.5309 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00469071 DU 0 18.2933 DUDX -849.22 -849.22 8652.77 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 164.9503 1232.4260 2837.9835 530.5179 -37.5585 -1672.0521 0.0000 7619.7949 0.0000 10676.0620 0.0000 10676.0620 10676.0620 0.0000 LINE MINIMIZER BRACKET: DX 0.000469071 0.00422164 DU -0.175685 18.4689 DUDX -849.22 100.124 8652.77 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 164.9439 1232.4182 2837.9713 530.5173 -37.5581 -1672.0201 0.0000 7619.7871 0.0000 10676.0595 0.0000 10676.0595 10676.0595 0.0000 LINE MINIMIZER BRACKET: DX 0.000419599 4.94726e-05 DU -0.178185 0.00250058 DUDX -849.22 -0.00881285 100.124 LINE MINIMIZER REDUCING GRADIENT FROM 918.206 TO 0.918206 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 170.0710 1234.1301 2846.0930 532.7993 -37.5911 -1674.7498 0.0000 7620.5481 0.0000 10691.3006 0.0000 10691.3006 10691.3006 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00438155 DU 0 15.2411 DUDX -918.206 -918.206 7879.09 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 165.0140 1232.2760 2837.9453 530.6644 -37.5618 -1672.3535 0.0000 7619.8649 0.0000 10675.8494 0.0000 10675.8494 10675.8494 0.0000 LINE MINIMIZER BRACKET: DX 0.000457523 0.00392403 DU -0.210133 15.4512 DUDX -918.206 -0.334791 7879.09 LINE MINIMIZER REDUCING GRADIENT FROM 941.219 TO 0.941219 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 170.7278 1234.6081 2848.4673 531.1661 -37.6174 -1674.2115 0.0000 7620.6257 0.0000 10693.7660 0.0000 10693.7660 10693.7660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00434315 DU 0 17.9167 DUDX -941.219 -941.219 9191.61 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 165.1264 1232.1787 2837.9685 530.6010 -37.5676 -1672.5856 0.0000 7619.9393 0.0000 10675.6607 0.0000 10675.6607 10675.6607 0.0000 LINE MINIMIZER BRACKET: DX 0.000434315 0.00390883 DU -0.188635 18.1053 DUDX -941.219 72.4369 9191.61 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 165.1106 1232.1851 2837.9559 530.6062 -37.5670 -1672.5629 0.0000 7619.9319 0.0000 10675.6598 0.0000 10675.6598 10675.6598 0.0000 LINE MINIMIZER BRACKET: DX 0.000390883 4.34315e-05 DU -0.1896 0.000964636 DUDX -941.219 -28.917 72.4369 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 165.1149 1232.1832 2837.9592 530.6047 -37.5672 -1672.5693 0.0000 7619.9340 0.0000 10675.6596 0.0000 10675.6596 10675.6596 0.0000 LINE MINIMIZER BRACKET: DX 1.22821e-05 3.11494e-05 DU -0.000161972 0.00112661 DUDX -28.917 -0.254603 72.4369 LINE MINIMIZER REDUCING GRADIENT FROM 796.972 TO 0.796972 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 171.1843 1234.1529 2849.1413 534.9423 -37.6278 -1675.0576 0.0000 7620.6837 0.0000 10697.4191 0.0000 10697.4191 10697.4191 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00525528 DU 0 21.7595 DUDX -796.972 -796.972 9069.21 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 165.2040 1231.9873 2837.8361 530.9027 -37.5735 -1672.8630 0.0000 7620.0072 0.0000 10675.5008 0.0000 10675.5008 10675.5008 0.0000 LINE MINIMIZER BRACKET: DX 0.000525528 0.00472975 DU -0.158856 21.9184 DUDX -796.972 192.3 9069.21 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 165.1776 1232.0185 2837.8384 530.8424 -37.5723 -1672.8067 0.0000 7619.9929 0.0000 10675.4909 0.0000 10675.4909 10675.4909 0.0000 LINE MINIMIZER BRACKET: DX 0.000423361 0.000102167 DU -0.168663 0.00980747 DUDX -796.972 0.0352162 192.3 LINE MINIMIZER REDUCING GRADIENT FROM 842.789 TO 0.842789 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 171.3119 1235.9873 2847.8997 532.0488 -37.6162 -1674.3769 0.0000 7620.7494 0.0000 10696.0041 0.0000 10696.0041 10696.0041 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00510997 DU 0 20.5132 DUDX -842.789 -842.789 8865.43 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 165.1756 1232.0106 2837.8033 530.8367 -37.5769 -1673.0072 0.0000 7620.0667 0.0000 10675.3088 0.0000 10675.3088 10675.3088 0.0000 LINE MINIMIZER BRACKET: DX 0.000510997 0.00459898 DU -0.18211 20.6953 DUDX -842.789 130.001 8865.43 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 165.1680 1232.0065 2837.7946 530.8358 -37.5763 -1672.9809 0.0000 7620.0568 0.0000 10675.3044 0.0000 10675.3044 10675.3044 0.0000 LINE MINIMIZER BRACKET: DX 0.000442707 6.829e-05 DU -0.186539 0.00442988 DUDX -842.789 0.03171 130.001 LINE MINIMIZER REDUCING GRADIENT FROM 721.575 TO 0.721575 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 173.4473 1235.6562 2854.8458 534.2679 -37.6167 -1674.7828 0.0000 7620.7552 0.0000 10706.5729 0.0000 10706.5729 10706.5729 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00620994 DU 0 31.2685 DUDX -721.575 -721.575 10787.4 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 165.1671 1231.9097 2837.7910 531.0084 -37.5807 -1673.2058 0.0000 7620.1245 0.0000 10675.2141 0.0000 10675.2141 10675.2141 0.0000 LINE MINIMIZER BRACKET: DX 0.000620994 0.00558895 DU -0.090267 31.3588 DUDX -721.575 430.76 10787.4 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 165.1459 1231.9338 2837.7478 530.9394 -37.5791 -1673.1229 0.0000 7620.0991 0.0000 10675.1641 0.0000 10675.1641 10675.1641 0.0000 LINE MINIMIZER BRACKET: DX 0.000388838 0.000232156 DU -0.140286 0.050019 DUDX -721.575 0.0117155 430.76 LINE MINIMIZER REDUCING GRADIENT FROM 674.688 TO 0.674688 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 171.7408 1234.2444 2854.0908 533.6258 -37.6353 -1673.6521 0.0000 7620.7333 0.0000 10703.1478 0.0000 10703.1478 10703.1478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00696478 DU 0 27.9837 DUDX -674.688 -674.688 8710.82 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 165.1559 1231.7689 2837.7031 531.0363 -37.5850 -1673.2182 0.0000 7620.1602 0.0000 10675.0211 0.0000 10675.0211 10675.0211 0.0000 LINE MINIMIZER BRACKET: DX 0.000696478 0.0062683 DU -0.143046 28.1267 DUDX -674.688 263.941 8710.82 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 165.1385 1231.8063 2837.6779 531.0052 -37.5834 -1673.1924 0.0000 7620.1429 0.0000 10674.9952 0.0000 10674.9952 10674.9952 0.0000 LINE MINIMIZER BRACKET: DX 0.000500634 0.000195844 DU -0.168884 0.0258375 DUDX -674.688 0.0152744 263.941 LINE MINIMIZER REDUCING GRADIENT FROM 1056.27 TO 1.05627 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 169.9508 1233.0087 2844.1461 532.3602 -37.6371 -1673.8785 0.0000 7620.7220 0.0000 10688.6722 0.0000 10688.6722 10688.6722 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00481373 DU 0 13.677 DUDX -1056.27 -1056.27 6746.28 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 165.1662 1231.5660 2837.5532 531.0748 -37.5912 -1673.3368 0.0000 7620.2181 0.0000 10674.6504 0.0000 10674.6504 10674.6504 0.0000 LINE MINIMIZER BRACKET: DX 0.000652289 0.00416144 DU -0.344884 14.0219 DUDX -1056.27 -1.14605 6746.28 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 165.2858 1231.4787 2837.6376 531.1379 -37.5961 -1673.4206 0.0000 7620.2666 0.0000 10674.7899 0.0000 10674.7899 10674.7899 0.0000 LINE MINIMIZER BRACKET: DX 0.000652289 0.000416144 DU -0.344884 0.139593 DUDX -1056.27 -1.14605 672.19 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 165.1746 1231.5549 2837.5559 531.0804 -37.5917 -1673.3454 0.0000 7620.2230 0.0000 10674.6517 0.0000 10674.6517 10674.6517 0.0000 LINE MINIMIZER BRACKET: DX 0.000652289 4.16144e-05 DU -0.344884 0.00132867 DUDX -1056.27 -1.14605 66.1797 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 165.1670 1231.5648 2837.5534 531.0754 -37.5912 -1673.3376 0.0000 7620.2186 0.0000 10674.6503 0.0000 10674.6503 10674.6503 0.0000 LINE MINIMIZER BRACKET: DX 4.16144e-06 3.7453e-05 DU -1.76086e-05 0.00134628 DUDX -1.14605 5.58646 66.1797 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 165.1668 1231.5652 2837.5533 531.0752 -37.5912 -1673.3374 0.0000 7620.2185 0.0000 10674.6504 0.0000 10674.6504 10674.6504 0.0000 LINE MINIMIZER BRACKET: DX 1.18396e-06 3.7453e-05 DU -1.39545e-05 0.00134628 DUDX 3.67104 5.58646 66.1797 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 165.1670 1231.5648 2837.5534 531.0754 -37.5912 -1673.3376 0.0000 7620.2186 0.0000 10674.6503 0.0000 10674.6503 10674.6503 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1614.48 TO 1.61448 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 168.1350 1231.4114 2846.1361 534.4813 -37.6391 -1673.6464 0.0000 7620.7705 0.0000 10689.6488 0.0000 10689.6488 10689.6488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330553 DU 0 14.9985 DUDX -1614.48 -1614.48 10690.5 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 165.1393 1231.2035 2837.3153 531.3836 -37.5980 -1673.4309 0.0000 7620.2876 0.0000 10674.3003 0.0000 10674.3003 10674.3003 0.0000 LINE MINIMIZER BRACKET: DX 0.000433748 0.00287178 DU -0.350002 15.3485 DUDX -1614.48 0.517313 10690.5 LINE MINIMIZER REDUCING GRADIENT FROM 1766.72 TO 1.76672 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 166.9564 1233.5238 2844.5929 531.4881 -37.6294 -1673.1047 0.0000 7620.8279 0.0000 10686.6550 0.0000 10686.6550 10686.6550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030879 DU 0 12.3547 DUDX -1766.72 -1766.72 9780.41 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 164.9338 1231.1811 2837.1719 531.2723 -37.6035 -1673.4400 0.0000 7620.3663 0.0000 10673.8820 0.0000 10673.8820 10673.8820 0.0000 LINE MINIMIZER BRACKET: DX 0.00047293 0.00261497 DU -0.418308 12.773 DUDX -1766.72 -2.13708 9780.41 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 164.8952 1231.2273 2837.2878 531.2306 -37.6064 -1673.4359 0.0000 7620.4104 0.0000 10674.0091 0.0000 10674.0091 10674.0091 0.0000 LINE MINIMIZER BRACKET: DX 0.00047293 0.000261497 DU -0.418308 0.127046 DUDX -1766.72 -2.13708 973.976 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 164.9276 1231.1838 2837.1772 531.2675 -37.6037 -1673.4399 0.0000 7620.3707 0.0000 10673.8833 0.0000 10673.8833 10673.8833 0.0000 LINE MINIMIZER BRACKET: DX 0.00047293 2.61497e-05 DU -0.418308 0.00123592 DUDX -1766.72 -2.13708 95.4586 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 164.9332 1231.1814 2837.1724 531.2719 -37.6035 -1673.4400 0.0000 7620.3667 0.0000 10673.8821 0.0000 10673.8821 10673.8821 0.0000 LINE MINIMIZER BRACKET: DX 0.00047293 2.61497e-06 DU -0.418308 3.09453e-05 DUDX -1766.72 -2.13708 7.62232 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 164.9338 1231.1811 2837.1719 531.2723 -37.6035 -1673.4400 0.0000 7620.3663 0.0000 10673.8820 0.0000 10673.8820 10673.8820 0.0000 LINE MINIMIZER BRACKET: DX 0.00047293 2.61497e-07 DU -0.418308 6.6116e-06 DUDX -1766.72 -2.13708 -1.16117 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 164.9338 1231.1811 2837.1719 531.2723 -37.6035 -1673.4400 0.0000 7620.3663 0.0000 10673.8820 0.0000 10673.8820 10673.8820 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2221.99 TO 2.22199 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 272.0090 1267.6635 3859.9059 632.5134 -37.6280 -1671.3120 0.0000 7620.2277 0.0000 11943.3795 0.0000 11943.3795 11943.3795 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0147209 DU 0 1269.5 DUDX -2221.99 -2221.99 170824 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 165.8501 1229.2055 2846.5156 533.5382 -37.6057 -1673.7034 0.0000 7620.3473 0.0000 10684.1476 0.0000 10684.1476 10684.1476 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00147209 DU 0 10.2656 DUDX -2221.99 -2221.99 16138.8 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 164.9303 1230.8774 2837.1420 531.4525 -37.6037 -1673.4774 0.0000 7620.3639 0.0000 10673.6850 0.0000 10673.6850 10673.6850 0.0000 LINE MINIMIZER BRACKET: DX 0.000177859 0.00129424 DU -0.197069 10.4627 DUDX -2221.99 5.40941 16138.8 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 164.9292 1230.9069 2837.1306 531.4333 -37.6037 -1673.4737 0.0000 7620.3642 0.0000 10673.6868 0.0000 10673.6868 10673.6868 0.0000 LINE MINIMIZER BRACKET: DX 1.77859e-05 0.00129424 DU -0.00187829 10.4627 DUDX -217.235 5.40941 16138.8 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 164.9302 1230.8803 2837.1407 531.4505 -37.6037 -1673.4771 0.0000 7620.3640 0.0000 10673.6850 0.0000 10673.6850 10673.6850 0.0000 LINE MINIMIZER BRACKET: DX 1.77859e-06 0.00129424 DU -1.3648e-05 10.4627 DUDX -16.854 5.40941 16138.8 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 164.9303 1230.8780 2837.1418 531.4521 -37.6037 -1673.4773 0.0000 7620.3639 0.0000 10673.6850 0.0000 10673.6850 10673.6850 0.0000 LINE MINIMIZER BRACKET: DX 1.41089e-06 3.67697e-07 DU -1.79165e-05 4.26851e-06 DUDX -16.854 0.806775 5.40941 LINE MINIMIZER REDUCING GRADIENT FROM 731.153 TO 0.731153 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 638.8653 1449.8114 3594.8718 588.9918 -37.6373 -1660.5940 0.0000 7619.9890 0.0000 12194.2980 0.0000 12194.2980 12194.2980 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0417073 DU 0 1520.61 DUDX -731.153 -731.153 73073.1 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 168.8870 1233.0069 2844.6160 530.1911 -37.6062 -1673.1151 0.0000 7620.3184 0.0000 10686.2982 0.0000 10686.2982 10686.2982 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00417073 DU 0 12.6133 DUDX -731.153 -731.153 6782.09 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 164.8913 1230.8931 2837.1919 531.2550 -37.6040 -1673.4502 0.0000 7620.3593 0.0000 10673.5365 0.0000 10673.5365 10673.5365 0.0000 LINE MINIMIZER BRACKET: DX 0.000417073 0.00375366 DU -0.148498 12.7618 DUDX -731.153 19.1507 6782.09 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 164.8909 1230.8896 2837.1800 531.2740 -37.6039 -1673.4530 0.0000 7620.3598 0.0000 10673.5372 0.0000 10673.5372 10673.5372 0.0000 LINE MINIMIZER BRACKET: DX 4.17073e-05 0.00375366 DU -0.000765225 12.7618 DUDX -55.8972 19.1507 6782.09 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 164.8911 1230.8922 2837.1887 531.2598 -37.6039 -1673.4510 0.0000 7620.3594 0.0000 10673.5364 0.0000 10673.5364 10673.5364 0.0000 LINE MINIMIZER BRACKET: DX 3.10571e-05 1.06502e-05 DU -0.000855292 9.00667e-05 DUDX -55.8972 -0.0134874 19.1507 LINE MINIMIZER REDUCING GRADIENT FROM 710.746 TO 0.710746 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 416.0768 1391.3043 3241.9595 582.9408 -37.5209 -1660.4281 0.0000 7619.6643 0.0000 11553.9967 0.0000 11553.9967 11553.9967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0334524 DU 0 880.46 DUDX -710.746 -710.746 53001.1 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 167.1624 1231.4960 2840.0787 531.8782 -37.5955 -1673.0103 0.0000 7620.2834 0.0000 10680.2929 0.0000 10680.2929 10680.2929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00334524 DU 0 6.75649 DUDX -710.746 -710.746 4747.99 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 164.8994 1230.7767 2837.0805 531.2829 -37.6028 -1673.4044 0.0000 7620.3495 0.0000 10673.3818 0.0000 10673.3818 10673.3818 0.0000 LINE MINIMIZER BRACKET: DX 0.000435385 0.00290986 DU -0.154602 6.91109 DUDX -710.746 0.440757 4747.99 LINE MINIMIZER REDUCING GRADIENT FROM 556.737 TO 0.556737 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 273.5434 1318.6088 3133.3347 562.4571 -37.4529 -1666.4074 0.0000 7619.6330 0.0000 11203.7168 0.0000 11203.7168 11203.7168 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0267818 DU 0 530.335 DUDX -556.737 -556.737 40047.7 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 165.6436 1231.2614 2839.4687 531.4836 -37.5879 -1673.1901 0.0000 7620.2737 0.0000 10677.3529 0.0000 10677.3529 10677.3529 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267818 DU 0 3.97112 DUDX -556.737 -556.737 3523.22 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 164.8685 1230.7343 2837.0482 531.2721 -37.6008 -1673.3815 0.0000 7620.3391 0.0000 10673.2799 0.0000 10673.2799 10673.2799 0.0000 LINE MINIMIZER BRACKET: DX 0.000365541 0.00231264 DU -0.101827 4.07295 DUDX -556.737 -0.237076 3523.22 LINE MINIMIZER REDUCING GRADIENT FROM 479.829 TO 0.479829 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 242.4240 1283.7791 2997.7287 544.1388 -37.5196 -1666.4801 0.0000 7619.5484 0.0000 10983.6194 0.0000 10983.6194 10983.6194 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0239857 DU 0 310.339 DUDX -479.829 -479.829 26318.3 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 165.1715 1231.1394 2838.4258 531.0266 -37.5928 -1673.0748 0.0000 7620.2571 0.0000 10675.3529 0.0000 10675.3529 10675.3529 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00239857 DU 0 2.07293 DUDX -479.829 -479.829 2208.23 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 164.8013 1230.7269 2837.0536 531.2034 -37.5994 -1673.3330 0.0000 7620.3244 0.0000 10673.1772 0.0000 10673.1772 10673.1772 0.0000 LINE MINIMIZER BRACKET: DX 0.000428142 0.00197042 DU -0.102718 2.17564 DUDX -479.829 0.0212779 2208.23 LINE MINIMIZER REDUCING GRADIENT FROM 480.338 TO 0.480338 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 210.5494 1265.0959 2920.5149 540.5944 -37.5661 -1667.5062 0.0000 7619.5752 0.0000 10851.2575 0.0000 10851.2575 10851.2575 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0194258 DU 0 178.08 DUDX -480.338 -480.338 18817.1 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 164.8342 1230.9804 2837.4151 531.2623 -37.5961 -1673.0265 0.0000 7620.2474 0.0000 10674.1167 0.0000 10674.1167 10674.1167 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00194258 DU 0 0.939508 DUDX -480.338 -480.338 1447.81 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 164.7153 1230.7239 2836.9777 531.1998 -37.5986 -1673.2623 0.0000 7620.3052 0.0000 10673.0610 0.0000 10673.0610 10673.0610 0.0000 LINE MINIMIZER BRACKET: DX 0.000483982 0.0014586 DU -0.11624 1.05575 DUDX -480.338 -0.0475423 1447.81 LINE MINIMIZER REDUCING GRADIENT FROM 506.879 TO 0.506879 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 190.5422 1252.7471 2902.2897 538.3511 -37.5707 -1669.9042 0.0000 7619.6716 0.0000 10796.1268 0.0000 10796.1268 10796.1268 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0145402 DU 0 123.066 DUDX -506.879 -506.879 17429.6 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 164.6512 1230.8998 2837.2580 531.2859 -37.5960 -1673.1110 0.0000 7620.2402 0.0000 10673.6282 0.0000 10673.6282 10673.6282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145402 DU 0 0.567204 DUDX -506.879 -506.879 1287.15 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 164.6376 1230.7279 2836.9161 531.2100 -37.5978 -1673.2237 0.0000 7620.2868 0.0000 10672.9568 0.0000 10672.9568 10672.9568 0.0000 LINE MINIMIZER BRACKET: DX 0.000410833 0.00104319 DU -0.104129 0.671333 DUDX -506.879 -0.0214284 1287.15 LINE MINIMIZER REDUCING GRADIENT FROM 521.376 TO 0.521376 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 179.0245 1246.2327 2870.0250 534.0016 -37.6075 -1670.2786 0.0000 7619.8335 0.0000 10741.2313 0.0000 10741.2313 10741.2313 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0118286 DU 0 68.2744 DUDX -521.376 -521.376 12066.4 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 164.4828 1230.9695 2836.9357 531.1270 -37.5990 -1673.0718 0.0000 7620.2402 0.0000 10673.0844 0.0000 10673.0844 10673.0844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118286 DU 0 0.12752 DUDX -521.376 -521.376 737.063 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 164.5306 1230.7927 2836.8355 531.1658 -37.5983 -1673.1646 0.0000 7620.2674 0.0000 10672.8291 0.0000 10672.8291 10672.8291 0.0000 LINE MINIMIZER BRACKET: DX 0.00049009 0.000692765 DU -0.127781 0.255301 DUDX -521.376 0.0132448 737.063 LINE MINIMIZER REDUCING GRADIENT FROM 602.353 TO 0.602353 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 176.4714 1239.9703 2864.4216 537.1984 -37.6187 -1671.4294 0.0000 7619.8751 0.0000 10728.8886 0.0000 10728.8886 10728.8886 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00944406 DU 0 56.0595 DUDX -602.353 -602.353 12472.4 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 164.4173 1230.6706 2836.8007 531.4788 -37.6006 -1673.1160 0.0000 7620.2270 0.0000 10672.8779 0.0000 10672.8779 10672.8779 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000944406 DU 0 0.0488348 DUDX -602.353 -602.353 705.726 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 164.4423 1230.7078 2836.7423 531.3020 -37.5994 -1673.1457 0.0000 7620.2488 0.0000 10672.6981 0.0000 10672.6981 10672.6981 0.0000 LINE MINIMIZER BRACKET: DX 0.000434871 0.000509535 DU -0.130976 0.179811 DUDX -602.353 0.00281997 705.726 LINE MINIMIZER REDUCING GRADIENT FROM 588.651 TO 0.588651 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 176.0114 1240.3856 2863.4585 532.3074 -37.5952 -1669.8272 0.0000 7620.0109 0.0000 10724.7513 0.0000 10724.7513 10724.7513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00894287 DU 0 52.0532 DUDX -588.651 -588.651 12235.4 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 164.3771 1230.8071 2836.7385 531.1255 -37.5991 -1672.9286 0.0000 7620.2239 0.0000 10672.7444 0.0000 10672.7444 10672.7444 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000894287 DU 0 0.046283 DUDX -588.651 -588.651 692.173 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 164.3786 1230.7295 2836.6669 531.2132 -37.5992 -1673.0491 0.0000 7620.2373 0.0000 10672.5771 0.0000 10672.5771 10672.5771 0.0000 LINE MINIMIZER BRACKET: DX 0.000411008 0.000483279 DU -0.120966 0.167249 DUDX -588.651 -0.0483238 692.173 LINE MINIMIZER REDUCING GRADIENT FROM 554.315 TO 0.554315 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 174.5066 1236.2938 2858.8158 534.8009 -37.5683 -1672.7382 0.0000 7620.0932 0.0000 10714.2038 0.0000 10714.2038 10714.2038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00844738 DU 0 41.6267 DUDX -554.315 -554.315 10408.9 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 164.3180 1230.5814 2836.7948 531.3575 -37.5963 -1673.1052 0.0000 7620.2219 0.0000 10672.5721 0.0000 10672.5721 10672.5721 0.0000 LINE MINIMIZER BRACKET: DX 0.000844738 0.00760264 DU -0.00502908 41.6317 DUDX -554.315 542.391 10408.9 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 164.3182 1230.6351 2836.6735 531.2802 -37.5978 -1673.0798 0.0000 7620.2295 0.0000 10672.4588 0.0000 10672.4588 10672.4588 0.0000 LINE MINIMIZER BRACKET: DX 0.000426955 0.000417783 DU -0.118333 0.113304 DUDX -554.315 0.0092684 542.391 LINE MINIMIZER REDUCING GRADIENT FROM 528.992 TO 0.528992 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 171.0040 1237.0045 2852.3606 533.5486 -37.5767 -1672.0955 0.0000 7620.2012 0.0000 10704.4468 0.0000 10704.4468 10704.4468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00794831 DU 0 31.9881 DUDX -528.992 -528.992 8582.95 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 164.1746 1230.7492 2836.5665 531.3296 -37.5958 -1673.0499 0.0000 7620.2258 0.0000 10672.4000 0.0000 10672.4000 10672.4000 0.0000 LINE MINIMIZER BRACKET: DX 0.000794831 0.00715348 DU -0.0588209 32.0469 DUDX -528.992 381.008 8582.95 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 164.2128 1230.6873 2836.5660 531.3041 -37.5966 -1673.0643 0.0000 7620.2273 0.0000 10672.3366 0.0000 10672.3366 10672.3366 0.0000 LINE MINIMIZER BRACKET: DX 0.000462052 0.000332779 DU -0.122224 0.0634029 DUDX -528.992 -0.013993 381.008 LINE MINIMIZER REDUCING GRADIENT FROM 596.208 TO 0.596208 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 169.4528 1236.2051 2849.5679 534.4263 -37.5729 -1673.3108 0.0000 7620.2655 0.0000 10699.0341 0.0000 10699.0341 10699.0341 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00674216 DU 0 26.6975 DUDX -596.208 -596.208 8523.27 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 164.0699 1230.7849 2836.4323 531.4699 -37.5944 -1673.1514 0.0000 7620.2302 0.0000 10672.2414 0.0000 10672.2414 10672.2414 0.0000 LINE MINIMIZER BRACKET: DX 0.000674216 0.00606794 DU -0.0951594 26.7927 DUDX -596.208 313.951 8523.27 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 164.1025 1230.7399 2836.4425 531.4091 -37.5952 -1673.1229 0.0000 7620.2292 0.0000 10672.2049 0.0000 10672.2049 10672.2049 0.0000 LINE MINIMIZER BRACKET: DX 0.000441658 0.000232558 DU -0.131652 0.0364924 DUDX -596.208 -0.0219997 313.951 LINE MINIMIZER REDUCING GRADIENT FROM 647.515 TO 0.647515 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 168.9563 1234.1726 2849.0563 532.1824 -37.5774 -1673.1041 0.0000 7620.3460 0.0000 10694.0321 0.0000 10694.0321 10694.0321 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00604069 DU 0 21.8272 DUDX -647.515 -647.515 7889.76 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 164.0202 1230.7053 2836.5174 531.3609 -37.5935 -1673.1799 0.0000 7620.2399 0.0000 10672.0704 0.0000 10672.0704 10672.0704 0.0000 LINE MINIMIZER BRACKET: DX 0.000604069 0.00543662 DU -0.134508 21.9617 DUDX -647.515 202.306 7889.76 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 164.0284 1230.7059 2836.4758 531.3699 -37.5939 -1673.1675 0.0000 7620.2374 0.0000 10672.0559 0.0000 10672.0559 10672.0559 0.0000 LINE MINIMIZER BRACKET: DX 0.000460288 0.000143781 DU -0.149061 0.0145532 DUDX -647.515 -0.0334557 202.306 LINE MINIMIZER REDUCING GRADIENT FROM 664.068 TO 0.664068 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 169.1601 1234.7685 2847.2687 532.3959 -37.5549 -1673.9756 0.0000 7620.3910 0.0000 10692.4538 0.0000 10692.4538 10692.4538 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00559736 DU 0 20.3979 DUDX -664.068 -664.068 7967.51 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 163.9623 1230.7894 2836.4520 531.3598 -37.5902 -1673.3006 0.0000 7620.2518 0.0000 10671.9247 0.0000 10671.9247 10671.9247 0.0000 LINE MINIMIZER BRACKET: DX 0.000559736 0.00503763 DU -0.131174 20.5291 DUDX -664.068 195.368 7967.51 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 163.9661 1230.7641 2836.4360 531.3599 -37.5910 -1673.2714 0.0000 7620.2485 0.0000 10671.9122 0.0000 10671.9122 10671.9122 0.0000 LINE MINIMIZER BRACKET: DX 0.000432496 0.00012724 DU -0.143632 0.0124579 DUDX -664.068 -0.0567266 195.368 LINE MINIMIZER REDUCING GRADIENT FROM 700.341 TO 0.700341 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 167.7956 1232.5743 2844.6406 534.0827 -37.5505 -1674.1760 0.0000 7620.4237 0.0000 10687.7903 0.0000 10687.7903 10687.7903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00508051 DU 0 15.8781 DUDX -700.341 -700.341 6963.34 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 163.9364 1230.6946 2836.3213 531.5273 -37.5871 -1673.4072 0.0000 7620.2652 0.0000 10671.7503 0.0000 10671.7503 10671.7503 0.0000 LINE MINIMIZER BRACKET: DX 0.000508051 0.00457246 DU -0.161894 16.04 DUDX -700.341 63.0463 6963.34 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 163.9353 1230.6990 2836.3234 531.5095 -37.5875 -1673.3941 0.0000 7620.2635 0.0000 10671.7491 0.0000 10671.7491 10671.7491 0.0000 LINE MINIMIZER BRACKET: DX 0.000457246 5.08051e-05 DU -0.163156 0.0012621 DUDX -700.341 -13.3134 63.0463 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 163.9354 1230.6982 2836.3229 531.5126 -37.5875 -1673.3964 0.0000 7620.2638 0.0000 10671.7490 0.0000 10671.7490 10671.7490 0.0000 LINE MINIMIZER BRACKET: DX 8.86364e-06 4.19415e-05 DU -7.47089e-05 0.0013368 DUDX -13.3134 0.00819829 63.0463 LINE MINIMIZER REDUCING GRADIENT FROM 826.959 TO 0.826959 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 166.2349 1232.6082 2841.5966 531.4575 -37.5726 -1673.9444 0.0000 7620.4580 0.0000 10680.8381 0.0000 10680.8381 10680.8381 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00421055 DU 0 9.08909 DUDX -826.959 -826.959 5160.22 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 163.8727 1230.7022 2836.3336 531.4218 -37.5856 -1673.5274 0.0000 7620.2895 0.0000 10671.5070 0.0000 10671.5070 10671.5070 0.0000 LINE MINIMIZER BRACKET: DX 0.000583123 0.00362743 DU -0.242035 9.33113 DUDX -826.959 -2.96657 5160.22 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 163.8951 1230.7469 2836.4566 531.3788 -37.5844 -1673.5999 0.0000 7620.3058 0.0000 10671.5990 0.0000 10671.5990 10671.5990 0.0000 LINE MINIMIZER BRACKET: DX 0.000583123 0.000362743 DU -0.242035 0.0920023 DUDX -826.959 -2.96657 510.261 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 163.8729 1230.7052 2836.3419 531.4170 -37.5855 -1673.5349 0.0000 7620.2912 0.0000 10671.5078 0.0000 10671.5078 10671.5078 0.0000 LINE MINIMIZER BRACKET: DX 0.000583123 3.62743e-05 DU -0.242035 0.000853495 DUDX -826.959 -2.96657 48.3325 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 163.8727 1230.7025 2836.3344 531.4213 -37.5856 -1673.5281 0.0000 7620.2897 0.0000 10671.5070 0.0000 10671.5070 10671.5070 0.0000 LINE MINIMIZER BRACKET: DX 0.000583123 3.62743e-06 DU -0.242035 1.40853e-05 DUDX -826.959 -2.96657 2.16311 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 163.8727 1230.7023 2836.3338 531.4217 -37.5856 -1673.5276 0.0000 7620.2896 0.0000 10671.5070 0.0000 10671.5070 10671.5070 0.0000 LINE MINIMIZER BRACKET: DX 7.85524e-07 2.8419e-06 DU -5.69737e-06 1.97827e-05 DUDX -2.96657 -1.85574 2.16311 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 163.8727 1230.7023 2836.3339 531.4217 -37.5856 -1673.5276 0.0000 7620.2896 0.0000 10671.5069 0.0000 10671.5069 10671.5069 0.0000 LINE MINIMIZER BRACKET: DX 2.99078e-07 2.54282e-06 DU -9.79431e-06 2.9577e-05 DUDX -1.85574 -1.4328 2.16311 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 163.8727 1230.7023 2836.3339 531.4216 -37.5856 -1673.5277 0.0000 7620.2896 0.0000 10671.5069 0.0000 10671.5069 10671.5069 0.0000 LINE MINIMIZER BRACKET: DX 2.99078e-07 2.54282e-07 DU -9.79431e-06 2.4929e-06 DUDX -1.85574 -1.4328 -1.07322 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 163.8727 1230.7023 2836.3339 531.4217 -37.5856 -1673.5276 0.0000 7620.2896 0.0000 10671.5069 0.0000 10671.5069 10671.5069 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1239.76 TO 1.23976 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 165.6204 1232.9231 2840.5424 530.8496 -37.5921 -1673.8252 0.0000 7620.5008 0.0000 10679.0191 0.0000 10679.0191 10679.0191 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00273821 DU 0 7.51213 DUDX -1239.76 -1239.76 6751.21 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 163.8376 1230.7985 2836.2506 531.2510 -37.5868 -1673.6305 0.0000 7620.3213 0.0000 10671.2416 0.0000 10671.2416 10671.2416 0.0000 LINE MINIMIZER BRACKET: DX 0.000426128 0.00231208 DU -0.265316 7.77745 DUDX -1239.76 -5.12255 6751.21 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 163.8656 1230.8892 2836.3187 531.1710 -37.5874 -1673.6776 0.0000 7620.3386 0.0000 10671.3180 0.0000 10671.3180 10671.3180 0.0000 LINE MINIMIZER BRACKET: DX 0.000426128 0.000231208 DU -0.265316 0.076373 DUDX -1239.76 -5.12255 665.88 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 163.8389 1230.8064 2836.2538 531.2426 -37.5869 -1673.6355 0.0000 7620.3230 0.0000 10671.2423 0.0000 10671.2423 10671.2423 0.0000 LINE MINIMIZER BRACKET: DX 0.000426128 2.31208e-05 DU -0.265316 0.000672768 DUDX -1239.76 -5.12255 61.9403 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 163.8377 1230.7993 2836.2509 531.2501 -37.5868 -1673.6311 0.0000 7620.3214 0.0000 10671.2416 0.0000 10671.2416 10671.2416 0.0000 LINE MINIMIZER BRACKET: DX 0.000426128 2.31208e-06 DU -0.265316 4.56427e-06 DUDX -1239.76 -5.12255 1.58337 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 163.8377 1230.7988 2836.2507 531.2507 -37.5868 -1673.6307 0.0000 7620.3213 0.0000 10671.2416 0.0000 10671.2416 10671.2416 0.0000 LINE MINIMIZER BRACKET: DX 0.000426128 8.34459e-07 DU -0.265316 4.58855e-06 DUDX -1239.76 -5.12255 -2.70229 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 163.8376 1230.7985 2836.2506 531.2510 -37.5868 -1673.6305 0.0000 7620.3213 0.0000 10671.2416 0.0000 10671.2416 10671.2416 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1081.55 TO 1.08155 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 165.9584 1232.6595 2840.1654 532.5105 -37.5909 -1674.4108 0.0000 7620.5527 0.0000 10679.8448 0.0000 10679.8448 10679.8448 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00305305 DU 0 8.60319 DUDX -1081.55 -1081.55 6731.72 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 163.8090 1230.8260 2836.0511 531.3484 -37.5876 -1673.7871 0.0000 7620.3523 0.0000 10671.0121 0.0000 10671.0121 10671.0121 0.0000 LINE MINIMIZER BRACKET: DX 0.000423396 0.00262965 DU -0.229534 8.83272 DUDX -1081.55 -2.58249 6731.72 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 163.8433 1230.8805 2836.0471 531.4214 -37.5880 -1673.8765 0.0000 7620.3717 0.0000 10671.0996 0.0000 10671.0996 10671.0996 0.0000 LINE MINIMIZER BRACKET: DX 0.000423396 0.000262965 DU -0.229534 0.087472 DUDX -1081.55 -2.58249 668.087 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 163.8106 1230.8302 2836.0465 531.3553 -37.5876 -1673.7963 0.0000 7620.3543 0.0000 10671.0129 0.0000 10671.0129 10671.0129 0.0000 LINE MINIMIZER BRACKET: DX 0.000423396 2.62965e-05 DU -0.229534 0.000835253 DUDX -1081.55 -2.58249 64.4645 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 163.8091 1230.8264 2836.0506 531.3491 -37.5876 -1673.7880 0.0000 7620.3525 0.0000 10671.0121 0.0000 10671.0121 10671.0121 0.0000 LINE MINIMIZER BRACKET: DX 2.62965e-06 2.36668e-05 DU -2.29512e-05 0.000858204 DUDX -2.58249 4.12205 64.4645 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 163.8091 1230.8264 2836.0507 531.3490 -37.5876 -1673.7879 0.0000 7620.3524 0.0000 10671.0121 0.0000 10671.0121 10671.0121 0.0000 LINE MINIMIZER BRACKET: DX 4.21775e-07 2.36668e-05 DU -6.8541e-06 0.000858204 DUDX 3.04669 4.12205 64.4645 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 163.8091 1230.8264 2836.0506 531.3491 -37.5876 -1673.7880 0.0000 7620.3525 0.0000 10671.0121 0.0000 10671.0121 10671.0121 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1040.57 TO 1.04057 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 166.8752 1233.6074 2841.0505 530.7690 -37.5949 -1674.5602 0.0000 7620.6117 0.0000 10680.7587 0.0000 10680.7587 10680.7587 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030575 DU 0 9.74665 DUDX -1040.57 -1040.57 7425.11 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 163.8289 1230.9422 2835.9679 531.2057 -37.5886 -1673.9234 0.0000 7620.3834 0.0000 10670.8161 0.0000 10670.8161 10670.8161 0.0000 LINE MINIMIZER BRACKET: DX 0.000376216 0.00268128 DU -0.195968 9.94261 DUDX -1040.57 -1.2867 7425.11 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 163.9042 1231.0635 2836.0282 531.1158 -37.5893 -1674.0130 0.0000 7620.4056 0.0000 10670.9151 0.0000 10670.9151 10670.9151 0.0000 LINE MINIMIZER BRACKET: DX 0.000376216 0.000268128 DU -0.195968 0.098972 DUDX -1040.57 -1.2867 739.632 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 163.8342 1230.9529 2835.9695 531.1962 -37.5887 -1673.9326 0.0000 7620.3856 0.0000 10670.8170 0.0000 10670.8170 10670.8170 0.0000 LINE MINIMIZER BRACKET: DX 0.000376216 2.68128e-05 DU -0.195968 0.000947279 DUDX -1040.57 -1.2867 72.7957 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 163.8294 1230.9433 2835.9680 531.2047 -37.5886 -1673.9243 0.0000 7620.3837 0.0000 10670.8161 0.0000 10670.8161 10670.8161 0.0000 LINE MINIMIZER BRACKET: DX 0.000376216 2.68128e-06 DU -0.195968 2.45579e-05 DUDX -1040.57 -1.2867 6.12145 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 163.8290 1230.9423 2835.9679 531.2056 -37.5886 -1673.9235 0.0000 7620.3835 0.0000 10670.8161 0.0000 10670.8161 10670.8161 0.0000 LINE MINIMIZER BRACKET: DX 0.000376216 2.68128e-07 DU -0.195968 1.56602e-05 DUDX -1040.57 -1.2867 -0.545882 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 163.8289 1230.9422 2835.9679 531.2057 -37.5886 -1673.9234 0.0000 7620.3834 0.0000 10670.8161 0.0000 10670.8161 10670.8161 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 727.749 TO 0.727749 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 167.9894 1231.8753 2843.0997 531.4519 -37.6035 -1674.9460 0.0000 7620.6716 0.0000 10682.5385 0.0000 10682.5385 10682.5385 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00423249 DU 0 11.7224 DUDX -727.749 -727.749 6270.5 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 163.9238 1230.8271 2835.9936 531.1520 -37.5903 -1674.0630 0.0000 7620.4126 0.0000 10670.6558 0.0000 10670.6558 10670.6558 0.0000 LINE MINIMIZER BRACKET: DX 0.000440359 0.00379214 DU -0.160312 11.8827 DUDX -727.749 -0.330826 6270.5 LINE MINIMIZER REDUCING GRADIENT FROM 736.89 TO 0.73689 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 168.6967 1232.1647 2842.4768 531.2286 -37.5999 -1674.7992 0.0000 7620.7351 0.0000 10682.9029 0.0000 10682.9029 10682.9029 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00404305 DU 0 12.2471 DUDX -736.89 -736.89 6799.95 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 164.0488 1230.7422 2835.9505 531.0835 -37.5914 -1674.1677 0.0000 7620.4441 0.0000 10670.5100 0.0000 10670.5100 10670.5100 0.0000 LINE MINIMIZER BRACKET: DX 0.000404305 0.00363874 DU -0.145786 12.3929 DUDX -736.89 15.7226 6799.95 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 164.0328 1230.7485 2835.9479 531.0896 -37.5913 -1674.1576 0.0000 7620.4409 0.0000 10670.5109 0.0000 10670.5109 10670.5109 0.0000 LINE MINIMIZER BRACKET: DX 4.04305e-05 0.00363874 DU -0.000899985 12.3929 DUDX -59.5443 15.7226 6799.95 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 164.0454 1230.7435 2835.9499 531.0848 -37.5914 -1674.1656 0.0000 7620.4434 0.0000 10670.5099 0.0000 10670.5099 10670.5099 0.0000 LINE MINIMIZER BRACKET: DX 3.20625e-05 8.36794e-06 DU -0.000966186 6.62009e-05 DUDX -59.5443 0.144447 15.7226 LINE MINIMIZER REDUCING GRADIENT FROM 610.936 TO 0.610936 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 168.1726 1233.6714 2842.8751 530.5962 -37.5977 -1675.1139 0.0000 7620.7940 0.0000 10683.3976 0.0000 10683.3976 10683.3976 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00470728 DU 0 12.8877 DUDX -610.936 -610.936 6089.25 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 164.1181 1230.8113 2835.9023 530.9524 -37.5921 -1674.2898 0.0000 7620.4777 0.0000 10670.3799 0.0000 10670.3799 10670.3799 0.0000 LINE MINIMIZER BRACKET: DX 0.000470728 0.00423655 DU -0.130032 13.0177 DUDX -610.936 58.5283 6089.25 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 164.1075 1230.8022 2835.8996 530.9648 -37.5920 -1674.2776 0.0000 7620.4743 0.0000 10670.3787 0.0000 10670.3787 10670.3787 0.0000 LINE MINIMIZER BRACKET: DX 0.000423655 4.70728e-05 DU -0.131198 0.00116576 DUDX -610.936 -8.4198 58.5283 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 164.1088 1230.8034 2835.8999 530.9632 -37.5920 -1674.2792 0.0000 7620.4747 0.0000 10670.3787 0.0000 10670.3787 10670.3787 0.0000 LINE MINIMIZER BRACKET: DX 5.97175e-06 4.11011e-05 DU -3.15403e-05 0.0011973 DUDX -8.4198 0.0733374 58.5283 LINE MINIMIZER REDUCING GRADIENT FROM 648.482 TO 0.648482 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 167.5011 1233.3499 2841.8767 531.5663 -37.6052 -1675.5698 0.0000 7620.8469 0.0000 10681.9659 0.0000 10681.9659 10681.9659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00431417 DU 0 11.5872 DUDX -648.482 -648.482 6023.72 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 164.1151 1230.8543 2835.8435 530.9479 -37.5935 -1674.4359 0.0000 7620.5112 0.0000 10670.2427 0.0000 10670.2427 10670.2427 0.0000 LINE MINIMIZER BRACKET: DX 0.000431417 0.00388275 DU -0.136003 11.7232 DUDX -648.482 17.9693 6023.72 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 164.1112 1230.8472 2835.8426 530.9487 -37.5933 -1674.4205 0.0000 7620.5075 0.0000 10670.2434 0.0000 10670.2434 10670.2434 0.0000 LINE MINIMIZER BRACKET: DX 4.31417e-05 0.00388275 DU -0.00065758 11.7232 DUDX -48.6791 17.9693 6023.72 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 164.1140 1230.8523 2835.8431 530.9481 -37.5934 -1674.4317 0.0000 7620.5102 0.0000 10670.2426 0.0000 10670.2426 10670.2426 0.0000 LINE MINIMIZER BRACKET: DX 3.14707e-05 1.1671e-05 DU -0.000755418 9.7838e-05 DUDX -48.6791 -0.0609811 17.9693 LINE MINIMIZER REDUCING GRADIENT FROM 618.723 TO 0.618723 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 166.5523 1232.4976 2841.0895 531.5103 -37.6006 -1675.5892 0.0000 7620.8993 0.0000 10679.3592 0.0000 10679.3592 10679.3592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00442737 DU 0 9.11657 DUDX -618.723 -618.723 4738.08 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 164.0941 1230.8409 2835.8413 530.9424 -37.5944 -1674.5943 0.0000 7620.5543 0.0000 10670.0844 0.0000 10670.0844 10670.0844 0.0000 LINE MINIMIZER BRACKET: DX 0.000511474 0.00391589 DU -0.158222 9.27479 DUDX -618.723 0.00374876 4738.08 LINE MINIMIZER REDUCING GRADIENT FROM 779.62 TO 0.77962 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 166.4954 1231.9552 2841.6972 530.7772 -37.5875 -1676.1038 0.0000 7620.9663 0.0000 10678.2001 0.0000 10678.2001 10678.2001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034821 DU 0 8.11573 DUDX -779.62 -779.62 5442.69 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 164.1289 1230.7765 2835.9552 530.8567 -37.5937 -1674.8144 0.0000 7620.6051 0.0000 10669.9142 0.0000 10669.9142 10669.9142 0.0000 LINE MINIMIZER BRACKET: DX 0.000436404 0.00304569 DU -0.17014 8.28587 DUDX -779.62 -0.0906367 5442.69 LINE MINIMIZER REDUCING GRADIENT FROM 826.649 TO 0.826649 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 166.4736 1232.9765 2839.8196 531.2956 -37.5946 -1676.5110 0.0000 7621.0412 0.0000 10677.5010 0.0000 10677.5010 10677.5010 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00328086 DU 0 7.58675 DUDX -826.649 -826.649 5455.57 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 164.1627 1230.8658 2835.8599 530.8491 -37.5939 -1675.0695 0.0000 7620.6616 0.0000 10669.7356 0.0000 10669.7356 10669.7356 0.0000 LINE MINIMIZER BRACKET: DX 0.000431993 0.00284887 DU -0.17869 7.76544 DUDX -826.649 -0.633121 5455.57 LINE MINIMIZER REDUCING GRADIENT FROM 778.769 TO 0.778769 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 167.0572 1232.1658 2841.0577 533.0062 -37.5991 -1676.8590 0.0000 7621.1315 0.0000 10679.9603 0.0000 10679.9603 10679.9603 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00350916 DU 0 10.2247 DUDX -778.769 -778.769 6609.12 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 164.1784 1230.8165 2835.7593 531.0070 -37.5946 -1675.2854 0.0000 7620.7103 0.0000 10669.5914 0.0000 10669.5914 10669.5914 0.0000 LINE MINIMIZER BRACKET: DX 0.000370051 0.00313911 DU -0.144181 10.3689 DUDX -778.769 -0.293356 6609.12 LINE MINIMIZER REDUCING GRADIENT FROM 606.971 TO 0.606971 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 167.6757 1232.9561 2842.9751 531.7487 -37.6077 -1677.0714 0.0000 7621.2301 0.0000 10681.9066 0.0000 10681.9066 10681.9066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00458607 DU 0 12.3152 DUDX -606.971 -606.971 5981.16 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 164.1729 1230.8175 2835.7987 531.0000 -37.5960 -1675.4905 0.0000 7620.7614 0.0000 10669.4639 0.0000 10669.4639 10669.4639 0.0000 LINE MINIMIZER BRACKET: DX 0.000458607 0.00412746 DU -0.127469 12.4427 DUDX -606.971 51.0245 5981.16 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 164.1699 1230.8153 2835.7879 530.9999 -37.5959 -1675.4703 0.0000 7620.7563 0.0000 10669.4631 0.0000 10669.4631 10669.4631 0.0000 LINE MINIMIZER BRACKET: DX 0.000412746 4.58607e-05 DU -0.128306 0.000836684 DUDX -606.971 -14.7805 51.0245 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 164.1705 1230.8157 2835.7902 530.9999 -37.5959 -1675.4748 0.0000 7620.7574 0.0000 10669.4630 0.0000 10669.4630 10669.4630 0.0000 LINE MINIMIZER BRACKET: DX 1.02628e-05 3.5598e-05 DU -8.00356e-05 0.000916719 DUDX -14.7805 -0.0547154 51.0245 LINE MINIMIZER REDUCING GRADIENT FROM 569.656 TO 0.569656 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 168.2162 1232.8421 2844.7000 531.8265 -37.6197 -1677.6424 0.0000 7621.3181 0.0000 10683.6409 0.0000 10683.6409 10683.6409 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00503564 DU 0 14.1779 DUDX -569.656 -569.656 6200.75 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 164.2158 1230.7893 2835.8539 530.9937 -37.5984 -1675.7202 0.0000 7620.8126 0.0000 10669.3466 0.0000 10669.3466 10669.3466 0.0000 LINE MINIMIZER BRACKET: DX 0.000503564 0.00453208 DU -0.11635 14.2942 DUDX -569.656 107.479 6200.75 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 164.2033 1230.7901 2835.8315 530.9934 -37.5980 -1675.6817 0.0000 7620.8038 0.0000 10669.3423 0.0000 10669.3423 10669.3423 0.0000 LINE MINIMIZER BRACKET: DX 0.000423627 7.99373e-05 DU -0.12066 0.00431023 DUDX -569.656 -0.00607284 107.479 LINE MINIMIZER REDUCING GRADIENT FROM 604.818 TO 0.604818 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 169.0225 1233.8795 2842.6917 530.4963 -37.6182 -1677.6538 0.0000 7621.4382 0.0000 10682.2561 0.0000 10682.2561 10682.2561 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00492068 DU 0 12.9138 DUDX -604.818 -604.818 5855.47 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 164.2989 1230.8463 2835.8358 530.8652 -37.6002 -1675.9086 0.0000 7620.8662 0.0000 10669.2036 0.0000 10669.2036 10669.2036 0.0000 LINE MINIMIZER BRACKET: DX 0.000492068 0.00442861 DU -0.138754 13.0526 DUDX -604.818 40.7974 5855.47 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 164.2854 1230.8381 2835.8286 530.8772 -37.6000 -1675.8862 0.0000 7620.8600 0.0000 10669.2032 0.0000 10669.2032 10669.2032 0.0000 LINE MINIMIZER BRACKET: DX 0.000442861 4.92068e-05 DU -0.139167 0.000413225 DUDX -604.818 -23.766 40.7974 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 164.2903 1230.8411 2835.8311 530.8727 -37.6001 -1675.8945 0.0000 7620.8623 0.0000 10669.2029 0.0000 10669.2029 10669.2029 0.0000 LINE MINIMIZER BRACKET: DX 1.81796e-05 3.10272e-05 DU -0.000237204 0.000650429 DUDX -23.766 0.087104 40.7974 LINE MINIMIZER REDUCING GRADIENT FROM 609.579 TO 0.609579 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 168.7909 1232.3829 2844.1562 532.7213 -37.6348 -1677.8830 0.0000 7621.5432 0.0000 10684.0767 0.0000 10684.0767 10684.0767 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00511117 DU 0 14.8738 DUDX -609.579 -609.579 6429.21 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 164.4147 1230.7164 2835.7829 530.9587 -37.6037 -1676.1268 0.0000 7620.9292 0.0000 10669.0713 0.0000 10669.0713 10669.0713 0.0000 LINE MINIMIZER BRACKET: DX 0.000511117 0.00460005 DU -0.131607 15.0054 DUDX -609.579 94.5303 6429.21 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 164.3938 1230.7295 2835.7780 530.9459 -37.6032 -1676.0960 0.0000 7620.9202 0.0000 10669.0681 0.0000 10669.0681 10669.0681 0.0000 LINE MINIMIZER BRACKET: DX 0.00044249 6.86271e-05 DU -0.134859 0.00325225 DUDX -609.579 -0.00319298 94.5303 LINE MINIMIZER REDUCING GRADIENT FROM 678.269 TO 0.678269 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 169.9993 1234.1482 2842.9498 531.5417 -37.6419 -1677.8198 0.0000 7621.6639 0.0000 10684.8413 0.0000 10684.8413 10684.8413 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00483764 DU 0 15.7732 DUDX -678.269 -678.269 7202.09 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 164.5267 1230.7349 2835.6743 530.9127 -37.6073 -1676.3041 0.0000 7620.9932 0.0000 10668.9304 0.0000 10668.9304 10668.9304 0.0000 LINE MINIMIZER BRACKET: DX 0.000483764 0.00435388 DU -0.137704 15.9109 DUDX -678.269 109.112 7202.09 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 164.5027 1230.7297 2835.6778 530.9161 -37.6067 -1676.2757 0.0000 7620.9830 0.0000 10668.9267 0.0000 10668.9267 10668.9267 0.0000 LINE MINIMIZER BRACKET: DX 0.000416739 6.70256e-05 DU -0.141354 0.00365078 DUDX -678.269 0.014306 109.112 LINE MINIMIZER REDUCING GRADIENT FROM 571.18 TO 0.57118 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 172.0737 1233.8570 2851.4017 532.0606 -37.6367 -1678.4400 0.0000 7621.7616 0.0000 10695.0779 0.0000 10695.0779 10695.0779 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00619536 DU 0 26.1512 DUDX -571.18 -571.18 9008.52 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 164.6508 1230.6175 2835.8146 530.8720 -37.6100 -1676.5341 0.0000 7621.0593 0.0000 10668.8700 0.0000 10668.8700 10668.8700 0.0000 LINE MINIMIZER BRACKET: DX 0.000619536 0.00557582 DU -0.0566717 26.2079 DUDX -571.18 388.147 9008.52 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 164.5746 1230.6515 2835.7207 530.8856 -37.6087 -1676.4307 0.0000 7621.0284 0.0000 10668.8214 0.0000 10668.8214 10668.8214 0.0000 LINE MINIMIZER BRACKET: DX 0.000368848 0.000250688 DU -0.105352 0.0486799 DUDX -571.18 0.00559371 388.147 LINE MINIMIZER REDUCING GRADIENT FROM 439.182 TO 0.439182 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 176.4895 1237.7423 2858.6203 530.7029 -37.6385 -1678.1467 0.0000 7621.8854 0.0000 10709.6552 0.0000 10709.6552 10709.6552 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00903384 DU 0 40.8338 DUDX -439.182 -439.182 9484.11 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 164.6957 1230.7467 2835.9388 530.6440 -37.6119 -1676.6531 0.0000 7621.1119 0.0000 10668.8722 0.0000 10668.8722 10668.8722 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000903384 DU 0 0.0508062 DUDX -439.182 -439.182 551.704 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 164.5990 1230.6769 2835.7606 530.7724 -37.6101 -1676.5306 0.0000 7621.0653 0.0000 10668.7334 0.0000 10668.7334 10668.7334 0.0000 LINE MINIMIZER BRACKET: DX 0.000400416 0.000502968 DU -0.0879335 0.13874 DUDX -439.182 -0.0336133 551.704 LINE MINIMIZER REDUCING GRADIENT FROM 426.331 TO 0.426331 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 176.6110 1237.1054 2860.4045 535.8778 -37.6212 -1678.9601 0.0000 7621.9494 0.0000 10715.3668 0.0000 10715.3668 10715.3668 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0105218 DU 0 46.6334 DUDX -426.331 -426.331 9292.39 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 164.7730 1230.5709 2835.7525 530.9882 -37.6116 -1676.8280 0.0000 7621.1510 0.0000 10668.7959 0.0000 10668.7959 10668.7959 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105218 DU 0 0.0625186 DUDX -426.331 -426.331 545.112 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 164.6474 1230.6099 2835.6893 530.8590 -37.6108 -1676.6626 0.0000 7621.1029 0.0000 10668.6350 0.0000 10668.6350 10668.6350 0.0000 LINE MINIMIZER BRACKET: DX 0.000461737 0.000590442 DU -0.0984006 0.160919 DUDX -426.331 -0.0320866 545.112 LINE MINIMIZER REDUCING GRADIENT FROM 536.004 TO 0.536004 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 172.8946 1234.5277 2848.5294 533.5980 -37.6293 -1678.3662 0.0000 7621.8996 0.0000 10695.4538 0.0000 10695.4538 10695.4538 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00797836 DU 0 26.8188 DUDX -536.004 -536.004 7266.61 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 164.7508 1230.4677 2835.6452 530.9614 -37.6130 -1676.8741 0.0000 7621.1799 0.0000 10668.5179 0.0000 10668.5179 10668.5179 0.0000 LINE MINIMIZER BRACKET: DX 0.000797836 0.00718052 DU -0.117141 26.9359 DUDX -536.004 242.439 7266.61 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 164.7015 1230.4993 2835.6272 530.9254 -37.6123 -1676.8092 0.0000 7621.1559 0.0000 10668.4878 0.0000 10668.4878 10668.4878 0.0000 LINE MINIMIZER BRACKET: DX 0.000549384 0.000248452 DU -0.147255 0.0301142 DUDX -536.004 -0.0023515 242.439 LINE MINIMIZER REDUCING GRADIENT FROM 709.958 TO 0.709958 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 172.5989 1233.0999 2847.7769 533.2406 -37.6557 -1678.3441 0.0000 7621.9113 0.0000 10692.6278 0.0000 10692.6278 10692.6278 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00584972 DU 0 24.1401 DUDX -709.958 -709.958 8969.26 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 164.8065 1230.3460 2835.5735 531.0120 -37.6170 -1676.9946 0.0000 7621.2289 0.0000 10668.3552 0.0000 10668.3552 10668.3552 0.0000 LINE MINIMIZER BRACKET: DX 0.000584972 0.00526475 DU -0.132549 24.2726 DUDX -709.958 256.782 8969.26 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 164.7638 1230.3778 2835.5602 530.9858 -37.6158 -1676.9461 0.0000 7621.2094 0.0000 10668.3353 0.0000 10668.3353 10668.3353 0.0000 LINE MINIMIZER BRACKET: DX 0.000429595 0.000155377 DU -0.152512 0.0199626 DUDX -709.958 -0.00418919 256.782 LINE MINIMIZER REDUCING GRADIENT FROM 708.745 TO 0.708745 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 168.3874 1234.4476 2848.3521 530.9378 -37.6548 -1678.6085 0.0000 7621.9462 0.0000 10687.8079 0.0000 10687.8079 10687.8079 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00570823 DU 0 19.4726 DUDX -708.745 -708.745 7541.75 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 164.7562 1230.5322 2835.4981 530.8534 -37.6200 -1677.1350 0.0000 7621.2807 0.0000 10668.1655 0.0000 10668.1655 10668.1655 0.0000 LINE MINIMIZER BRACKET: DX 0.000570823 0.0051374 DU -0.169762 19.6424 DUDX -708.745 113.903 7541.75 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 164.7524 1230.5075 2835.4889 530.8700 -37.6194 -1677.1092 0.0000 7621.2708 0.0000 10668.1610 0.0000 10668.1610 10668.1610 0.0000 LINE MINIMIZER BRACKET: DX 0.000491782 7.90401e-05 DU -0.174231 0.0044691 DUDX -708.745 -0.0254255 113.903 LINE MINIMIZER REDUCING GRADIENT FROM 1304.24 TO 1.30424 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 166.9111 1231.4687 2838.8754 532.5339 -37.6619 -1678.9966 0.0000 7622.0024 0.0000 10675.1331 0.0000 10675.1331 10675.1331 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00373466 DU 0 6.9721 DUDX -1304.24 -1304.24 5050.33 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 164.7014 1230.3897 2835.2004 531.1074 -37.6288 -1677.5280 0.0000 7621.4170 0.0000 10667.6591 0.0000 10667.6591 10667.6591 0.0000 LINE MINIMIZER BRACKET: DX 0.000768013 0.00296665 DU -0.501933 7.47403 DUDX -1304.24 -2.56459 5050.33 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 164.7501 1230.3877 2835.2254 531.2136 -37.6323 -1677.6856 0.0000 7621.4741 0.0000 10667.7330 0.0000 10667.7330 10667.7330 0.0000 LINE MINIMIZER BRACKET: DX 0.000768013 0.000296665 DU -0.501933 0.0738697 DUDX -1304.24 -2.56459 500.631 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 164.7046 1230.3884 2835.1995 531.1177 -37.6292 -1677.5439 0.0000 7621.4227 0.0000 10667.6598 0.0000 10667.6598 10667.6598 0.0000 LINE MINIMIZER BRACKET: DX 0.000768013 2.96665e-05 DU -0.501933 0.000695714 DUDX -1304.24 -2.56459 47.7428 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 164.7017 1230.3895 2835.2003 531.1084 -37.6288 -1677.5296 0.0000 7621.4176 0.0000 10667.6591 0.0000 10667.6591 10667.6591 0.0000 LINE MINIMIZER BRACKET: DX 2.96665e-06 2.66998e-05 DU -1.15664e-05 0.000707281 DUDX -2.56459 2.46602 47.7428 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 164.7017 1230.3895 2835.2003 531.1082 -37.6288 -1677.5293 0.0000 7621.4175 0.0000 10667.6591 0.0000 10667.6591 10667.6591 0.0000 LINE MINIMIZER BRACKET: DX 5.74705e-07 2.66998e-05 DU -1.06516e-05 0.000707281 DUDX 1.49149 2.46602 47.7428 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 164.7017 1230.3895 2835.2003 531.1084 -37.6288 -1677.5296 0.0000 7621.4176 0.0000 10667.6591 0.0000 10667.6591 10667.6591 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2224.81 TO 2.22481 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 166.6453 1232.0916 2842.9832 530.6928 -37.6617 -1679.0011 0.0000 7622.1537 0.0000 10677.9039 0.0000 10677.9039 10677.9039 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00244844 DU 0 10.2448 DUDX -2224.81 -2224.81 10615.6 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 164.7331 1230.4491 2835.0127 530.8955 -37.6351 -1677.8117 0.0000 7621.5417 0.0000 10667.1853 0.0000 10667.1853 10667.1853 0.0000 LINE MINIMIZER BRACKET: DX 0.000424972 0.00202347 DU -0.473792 10.7186 DUDX -2224.81 -4.67491 10615.6 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 164.7929 1230.5121 2835.1502 530.8149 -37.6380 -1677.9421 0.0000 7621.6014 0.0000 10667.2914 0.0000 10667.2914 10667.2914 0.0000 LINE MINIMIZER BRACKET: DX 0.000424972 0.000202347 DU -0.473792 0.106095 DUDX -2224.81 -4.67491 1053.3 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 164.7378 1230.4544 2835.0198 530.8868 -37.6354 -1677.8248 0.0000 7621.5476 0.0000 10667.1863 0.0000 10667.1863 10667.1863 0.0000 LINE MINIMIZER BRACKET: DX 0.000424972 2.02347e-05 DU -0.473792 0.000968809 DUDX -2224.81 -4.67491 101.094 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 164.7336 1230.4496 2835.0133 530.8946 -37.6351 -1677.8130 0.0000 7621.5423 0.0000 10667.1853 0.0000 10667.1853 10667.1853 0.0000 LINE MINIMIZER BRACKET: DX 2.02347e-06 1.82112e-05 DU -8.93318e-06 0.000977742 DUDX -4.67491 5.9017 101.094 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 164.7334 1230.4495 2835.0131 530.8949 -37.6351 -1677.8126 0.0000 7621.5421 0.0000 10667.1853 0.0000 10667.1853 10667.1853 0.0000 LINE MINIMIZER BRACKET: DX 5.78777e-07 1.82112e-05 DU -9.83721e-06 0.000977742 DUDX 2.87644 5.9017 101.094 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 164.7336 1230.4496 2835.0133 530.8946 -37.6351 -1677.8130 0.0000 7621.5423 0.0000 10667.1853 0.0000 10667.1853 10667.1853 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2435.98 TO 2.43598 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 167.3153 1228.9786 2840.4413 533.4751 -37.6693 -1679.6256 0.0000 7622.2823 0.0000 10675.1977 0.0000 10675.1977 10675.1977 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219679 DU 0 8.01241 DUDX -2435.98 -2435.98 9742.23 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 164.8357 1229.9130 2834.7692 531.2879 -37.6426 -1678.2005 0.0000 7621.6865 0.0000 10666.6492 0.0000 10666.6492 10666.6492 0.0000 LINE MINIMIZER BRACKET: DX 0.000439838 0.00175695 DU -0.536091 8.5485 DUDX -2435.98 -1.76535 9742.23 LINE MINIMIZER REDUCING GRADIENT FROM 2645.02 TO 2.64502 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 165.9870 1231.5373 2839.8755 529.8245 -37.6820 -1679.1763 0.0000 7622.4455 0.0000 10672.8113 0.0000 10672.8113 10672.8113 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199735 DU 0 6.16215 DUDX -2645.02 -2645.02 8843.18 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 164.7894 1230.0708 2834.6004 530.8241 -37.6523 -1678.4521 0.0000 7621.8574 0.0000 10666.0377 0.0000 10666.0377 10666.0377 0.0000 LINE MINIMIZER BRACKET: DX 0.000460982 0.00153637 DU -0.611472 6.77362 DUDX -2645.02 -6.99503 8843.18 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 164.8152 1230.1522 2834.7235 530.6863 -37.6555 -1678.5325 0.0000 7621.9149 0.0000 10666.1043 0.0000 10666.1043 10666.1043 0.0000 LINE MINIMIZER BRACKET: DX 0.000460982 0.000153637 DU -0.611472 0.0665591 DUDX -2645.02 -6.99503 873.518 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 164.7910 1230.0783 2834.6087 530.8099 -37.6526 -1678.4602 0.0000 7621.8632 0.0000 10666.0383 0.0000 10666.0383 10666.0383 0.0000 LINE MINIMIZER BRACKET: DX 0.000460982 1.53637e-05 DU -0.611472 0.000566974 DUDX -2645.02 -6.99503 81.0223 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 164.7895 1230.0716 2834.6012 530.8227 -37.6523 -1678.4529 0.0000 7621.8580 0.0000 10666.0377 0.0000 10666.0377 10666.0377 0.0000 LINE MINIMIZER BRACKET: DX 1.53637e-06 1.38273e-05 DU -9.94814e-06 0.000576922 DUDX -6.99503 1.80636 81.0223 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3145.52 TO 3.14552 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 340.3464 1298.0240 4431.2808 702.7832 -37.6618 -1680.1078 0.0000 7621.6963 0.0000 12676.3612 0.0000 12676.3612 12676.3612 0.0000 LINE MINIMIZER BRACKET: DX 0 0.014995 DU 0 2010.32 DUDX -3145.52 -3145.52 264043 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 165.8823 1228.3061 2847.7641 536.0837 -37.6535 -1679.3436 0.0000 7621.8330 0.0000 10682.8721 0.0000 10682.8721 10682.8721 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014995 DU 0 16.8344 DUDX -3145.52 -3145.52 25546.3 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 164.7325 1229.7881 2834.3471 531.2681 -37.6525 -1678.5583 0.0000 7621.8552 0.0000 10665.7804 0.0000 10665.7804 10665.7804 0.0000 LINE MINIMIZER BRACKET: DX 0.000164092 0.00133541 DU -0.25732 17.0917 DUDX -3145.52 8.61335 25546.3 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 164.7363 1229.8155 2834.3537 531.2221 -37.6524 -1678.5478 0.0000 7621.8554 0.0000 10665.7828 0.0000 10665.7828 10665.7828 0.0000 LINE MINIMIZER BRACKET: DX 1.64092e-05 0.00133541 DU -0.00242817 17.0917 DUDX -306.668 8.61335 25546.3 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 164.7329 1229.7909 2834.3476 531.2635 -37.6525 -1678.5572 0.0000 7621.8552 0.0000 10665.7804 0.0000 10665.7804 10665.7804 0.0000 LINE MINIMIZER BRACKET: DX 1.64092e-06 0.00133541 DU -1.70007e-05 17.0917 DUDX -22.9134 8.61335 25546.3 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 164.7326 1229.7888 2834.3473 531.2671 -37.6525 -1678.5580 0.0000 7621.8552 0.0000 10665.7804 0.0000 10665.7804 10665.7804 0.0000 LINE MINIMIZER BRACKET: DX 1.26846e-06 3.72455e-07 DU -1.86977e-05 1.69705e-06 DUDX -22.9134 1.45745 8.61335 LINE MINIMIZER REDUCING GRADIENT FROM 843.749 TO 0.843749 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 322.4997 1299.9650 3003.0436 537.0474 -37.6902 -1675.0001 0.0000 7621.8477 0.0000 11071.7131 0.0000 11071.7131 11071.7131 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0205599 DU 0 405.933 DUDX -843.749 -843.749 40277.7 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 165.3999 1231.1927 2835.6074 530.3105 -37.6561 -1678.4274 0.0000 7621.8522 0.0000 10668.2792 0.0000 10668.2792 10668.2792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00205599 DU 0 2.4988 DUDX -843.749 -843.749 3275.3 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 164.5952 1229.9754 2834.3226 531.0434 -37.6532 -1678.5353 0.0000 7621.8545 0.0000 10665.6026 0.0000 10665.6026 10665.6026 0.0000 LINE MINIMIZER BRACKET: DX 0.000421233 0.00163476 DU -0.177774 2.67658 DUDX -843.749 -0.258403 3275.3 LINE MINIMIZER REDUCING GRADIENT FROM 804.568 TO 0.804568 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 230.1467 1270.1832 2983.0212 551.0494 -37.6595 -1677.7360 0.0000 7621.7981 0.0000 10940.8030 0.0000 10940.8030 10940.8030 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0174384 DU 0 275.2 DUDX -804.568 -804.568 32293.6 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 164.9925 1229.5528 2835.4719 531.6109 -37.6537 -1678.7207 0.0000 7621.8470 0.0000 10667.1007 0.0000 10667.1007 10667.1007 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174384 DU 0 1.49805 DUDX -804.568 -804.568 2522.29 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 164.5660 1229.7827 2834.3191 531.1514 -37.6533 -1678.5855 0.0000 7621.8527 0.0000 10665.4330 0.0000 10665.4330 10665.4330 0.0000 LINE MINIMIZER BRACKET: DX 0.000421682 0.00132216 DU -0.169576 1.66763 DUDX -804.568 0.102064 2522.29 LINE MINIMIZER REDUCING GRADIENT FROM 784.563 TO 0.784563 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 199.9294 1254.0556 2876.0440 535.5906 -37.6456 -1676.0168 0.0000 7621.8267 0.0000 10773.7839 0.0000 10773.7839 10773.7839 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0124277 DU 0 108.351 DUDX -784.563 -784.563 18216.7 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 164.7982 1229.5464 2834.5093 531.0867 -37.6526 -1678.4979 0.0000 7621.8491 0.0000 10665.6392 0.0000 10665.6392 10665.6392 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124277 DU 0 0.206146 DUDX -784.563 -784.563 1116.34 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 164.5730 1229.6134 2834.2903 531.1109 -37.6530 -1678.5539 0.0000 7621.8512 0.0000 10665.2318 0.0000 10665.2318 10665.2318 0.0000 LINE MINIMIZER BRACKET: DX 0.000512935 0.000729831 DU -0.201228 0.407374 DUDX -784.563 -0.0126652 1116.34 LINE MINIMIZER REDUCING GRADIENT FROM 705.198 TO 0.705198 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 185.6412 1240.2469 2894.9581 542.5545 -37.6240 -1678.3227 0.0000 7621.8117 0.0000 10769.2656 0.0000 10769.2656 10769.2656 0.0000 LINE MINIMIZER BRACKET: DX 0 0.010547 DU 0 104.034 DUDX -705.198 -705.198 20401.7 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 164.7193 1229.0671 2834.5946 531.6938 -37.6501 -1678.6656 0.0000 7621.8463 0.0000 10665.6053 0.0000 10665.6053 10665.6053 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010547 DU 0 0.373536 DUDX -705.198 -705.198 1413.3 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 164.5734 1229.3919 2834.2487 531.2911 -37.6521 -1678.5944 0.0000 7621.8495 0.0000 10665.1080 0.0000 10665.1080 10665.1080 0.0000 LINE MINIMIZER BRACKET: DX 0.000351047 0.000703651 DU -0.123765 0.497301 DUDX -705.198 0.0803847 1413.3 LINE MINIMIZER REDUCING GRADIENT FROM 596.599 TO 0.596599 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 178.5485 1239.5454 2860.5411 534.2763 -37.6367 -1677.2465 0.0000 7621.9142 0.0000 10719.9423 0.0000 10719.9423 10719.9423 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00981775 DU 0 54.8342 DUDX -596.599 -596.599 11768.3 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 164.5441 1229.3130 2834.2984 531.3231 -37.6506 -1678.5544 0.0000 7621.8553 0.0000 10665.1289 0.0000 10665.1289 10665.1289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000981775 DU 0 0.0208678 DUDX -596.599 -596.599 639.149 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 164.5197 1229.3234 2834.2012 531.2992 -37.6513 -1678.5777 0.0000 7621.8523 0.0000 10664.9667 0.0000 10664.9667 10664.9667 0.0000 LINE MINIMIZER BRACKET: DX 0.000474 0.000507775 DU -0.14139 0.162258 DUDX -596.599 -0.0247769 639.149 LINE MINIMIZER REDUCING GRADIENT FROM 670.803 TO 0.670803 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 174.4407 1236.9110 2858.2068 533.2216 -37.6555 -1677.7418 0.0000 7621.9049 0.0000 10709.2877 0.0000 10709.2877 10709.2877 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00739545 DU 0 44.321 DUDX -670.803 -670.803 12649.4 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 164.5064 1229.2283 2834.3307 531.2658 -37.6518 -1678.5725 0.0000 7621.8570 0.0000 10664.9638 0.0000 10664.9638 10664.9638 0.0000 LINE MINIMIZER BRACKET: DX 0.000739545 0.00665591 DU -0.00285306 44.3239 DUDX -670.803 663.038 12649.4 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 164.4851 1229.2519 2834.2031 531.2761 -37.6516 -1678.5773 0.0000 7621.8547 0.0000 10664.8419 0.0000 10664.8419 10664.8419 0.0000 LINE MINIMIZER BRACKET: DX 0.000371912 0.000367634 DU -0.124744 0.121891 DUDX -670.803 0.0153772 663.038 LINE MINIMIZER REDUCING GRADIENT FROM 528.713 TO 0.528713 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 173.2358 1237.0401 2854.0210 531.9777 -37.6572 -1677.2849 0.0000 7621.9208 0.0000 10703.2534 0.0000 10703.2534 10703.2534 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00793411 DU 0 38.4115 DUDX -528.713 -528.713 10208.9 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 164.4830 1229.2990 2834.2378 531.1303 -37.6522 -1678.5100 0.0000 7621.8608 0.0000 10664.8486 0.0000 10664.8486 10664.8486 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000793411 DU 0 0.00668789 DUDX -528.713 -528.713 545.546 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 164.4597 1229.2548 2834.1660 531.1983 -37.6519 -1678.5459 0.0000 7621.8577 0.0000 10664.7387 0.0000 10664.7387 10664.7387 0.0000 LINE MINIMIZER BRACKET: DX 0.00039048 0.000402931 DU -0.103233 0.109921 DUDX -528.713 -0.0106368 545.546 LINE MINIMIZER REDUCING GRADIENT FROM 413.79 TO 0.41379 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 173.3230 1234.7502 2847.2208 533.7969 -37.6406 -1677.4911 0.0000 7621.9118 0.0000 10695.8711 0.0000 10695.8711 10695.8711 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00856724 DU 0 31.1324 DUDX -413.79 -413.79 7678.87 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 164.4913 1229.2488 2833.9716 531.2965 -37.6508 -1678.4889 0.0000 7621.8626 0.0000 10664.7311 0.0000 10664.7311 10664.7311 0.0000 LINE MINIMIZER BRACKET: DX 0.000856724 0.00771051 DU -0.0075503 31.14 DUDX -413.79 396.204 7678.87 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 164.4521 1229.2363 2834.0250 531.2440 -37.6514 -1678.5181 0.0000 7621.8602 0.0000 10664.6481 0.0000 10664.6481 10664.6481 0.0000 LINE MINIMIZER BRACKET: DX 0.000437683 0.000419041 DU -0.0905465 0.0829963 DUDX -413.79 0.0398867 396.204 LINE MINIMIZER REDUCING GRADIENT FROM 394.756 TO 0.394756 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 170.3899 1232.6635 2847.2188 533.9555 -37.6430 -1677.8559 0.0000 7621.9188 0.0000 10690.6475 0.0000 10690.6475 10690.6475 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00778958 DU 0 25.9994 DUDX -394.756 -394.756 7069.48 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 164.4202 1229.1837 2833.9339 531.3683 -37.6506 -1678.4899 0.0000 7621.8657 0.0000 10664.6314 0.0000 10664.6314 10664.6314 0.0000 LINE MINIMIZER BRACKET: DX 0.000778958 0.00701062 DU -0.0167568 26.0161 DUDX -394.756 351.694 7069.48 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 164.4179 1229.1975 2833.9378 531.3057 -37.6510 -1678.5042 0.0000 7621.8631 0.0000 10664.5668 0.0000 10664.5668 10664.5668 0.0000 LINE MINIMIZER BRACKET: DX 0.000411929 0.000367029 DU -0.0813331 0.0645763 DUDX -394.756 -0.027508 351.694 LINE MINIMIZER REDUCING GRADIENT FROM 409.221 TO 0.409221 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 168.2967 1231.9718 2842.8481 531.0555 -37.6359 -1677.5494 0.0000 7621.9226 0.0000 10680.9095 0.0000 10680.9095 10680.9095 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00671498 DU 0 16.3427 DUDX -409.221 -409.221 5273.04 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 164.3373 1229.1924 2833.9874 531.1852 -37.6495 -1678.4383 0.0000 7621.8687 0.0000 10664.4832 0.0000 10664.4832 10664.4832 0.0000 LINE MINIMIZER BRACKET: DX 0.000671498 0.00604348 DU -0.083613 16.4263 DUDX -409.221 160.085 5273.04 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 164.3494 1229.1875 2833.9545 531.2169 -37.6499 -1678.4575 0.0000 7621.8671 0.0000 10664.4681 0.0000 10664.4681 10664.4681 0.0000 LINE MINIMIZER BRACKET: DX 0.000482644 0.000188854 DU -0.0987203 0.0151073 DUDX -409.221 -0.00049794 160.085 LINE MINIMIZER REDUCING GRADIENT FROM 509.616 TO 0.509616 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 166.5034 1231.2654 2839.9526 532.2801 -37.6415 -1678.0440 0.0000 7621.9122 0.0000 10676.2280 0.0000 10676.2280 10676.2280 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00501753 DU 0 11.7599 DUDX -509.616 -509.616 5197.13 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 164.2729 1229.1829 2833.8708 531.2479 -37.6492 -1678.4410 0.0000 7621.8713 0.0000 10664.3556 0.0000 10664.3556 10664.3556 0.0000 LINE MINIMIZER BRACKET: DX 0.000501753 0.00451577 DU -0.112509 11.8724 DUDX -509.616 61.1649 5197.13 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 164.2780 1229.1811 2833.8725 531.2437 -37.6493 -1678.4431 0.0000 7621.8709 0.0000 10664.3539 0.0000 10664.3539 10664.3539 0.0000 LINE MINIMIZER BRACKET: DX 0.000447986 5.37665e-05 DU -0.114159 0.00165022 DUDX -509.616 0.00517828 61.1649 LINE MINIMIZER REDUCING GRADIENT FROM 600.302 TO 0.600302 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 165.8334 1230.4512 2837.7853 531.5984 -37.6517 -1677.6939 0.0000 7621.9355 0.0000 10672.2582 0.0000 10672.2582 10672.2582 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00406286 DU 0 7.90433 DUDX -600.302 -600.302 4492.05 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 164.2090 1229.1396 2833.7868 531.2258 -37.6496 -1678.3797 0.0000 7621.8782 0.0000 10664.2101 0.0000 10664.2101 10664.2101 0.0000 LINE MINIMIZER BRACKET: DX 0.000479011 0.00358385 DU -0.143784 8.04812 DUDX -600.302 0.0167355 4492.05 LINE MINIMIZER REDUCING GRADIENT FROM 679.62 TO 0.67962 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 166.0740 1230.3794 2836.7149 531.3906 -37.6319 -1677.6029 0.0000 7621.9521 0.0000 10671.2763 0.0000 10671.2763 10671.2763 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00347914 DU 0 7.06614 DUDX -679.62 -679.62 4742.9 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 164.1815 1229.1262 2833.6319 531.1907 -37.6475 -1678.3080 0.0000 7621.8871 0.0000 10664.0620 0.0000 10664.0620 10664.0620 0.0000 LINE MINIMIZER BRACKET: DX 0.000436152 0.00304298 DU -0.14818 7.21432 DUDX -679.62 -0.066882 4742.9 LINE MINIMIZER REDUCING GRADIENT FROM 649.777 TO 0.649777 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 166.1513 1229.9565 2836.6990 531.9622 -37.6337 -1677.4571 0.0000 7621.9680 0.0000 10671.6463 0.0000 10671.6463 10671.6463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00355822 DU 0 7.58436 DUDX -649.777 -649.777 4916.05 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 164.1702 1229.0707 2833.4489 531.2186 -37.6460 -1678.2318 0.0000 7621.8962 0.0000 10663.9268 0.0000 10663.9268 10663.9268 0.0000 LINE MINIMIZER BRACKET: DX 0.000415644 0.00314257 DU -0.13515 7.71951 DUDX -649.777 -0.425202 4916.05 LINE MINIMIZER REDUCING GRADIENT FROM 631.623 TO 0.631623 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 165.1180 1230.4348 2836.9225 530.4311 -37.6417 -1677.5475 0.0000 7621.9907 0.0000 10669.7080 0.0000 10669.7080 10669.7080 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00361493 DU 0 5.78115 DUDX -631.623 -631.623 3834.98 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 164.0589 1229.0949 2833.4598 531.0490 -37.6455 -1678.1613 0.0000 7621.9091 0.0000 10663.7650 0.0000 10663.7650 10663.7650 0.0000 LINE MINIMIZER BRACKET: DX 0.000511745 0.00310318 DU -0.161833 5.94299 DUDX -631.623 -0.813646 3834.98 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 164.0307 1229.1367 2833.5437 530.9555 -37.6452 -1678.1144 0.0000 7621.9171 0.0000 10663.8241 0.0000 10663.8241 10663.8241 0.0000 LINE MINIMIZER BRACKET: DX 0.000511745 0.000310318 DU -0.161833 0.0591165 DUDX -631.623 -0.813646 381.852 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 164.0547 1229.0982 2833.4656 531.0394 -37.6455 -1678.1568 0.0000 7621.9099 0.0000 10663.7655 0.0000 10663.7655 10663.7655 0.0000 LINE MINIMIZER BRACKET: DX 0.000511745 3.10318e-05 DU -0.161833 0.000559001 DUDX -631.623 -0.813646 37.4472 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 164.0585 1229.0952 2833.4604 531.0481 -37.6455 -1678.1609 0.0000 7621.9092 0.0000 10663.7649 0.0000 10663.7649 10663.7649 0.0000 LINE MINIMIZER BRACKET: DX 3.10318e-06 2.79286e-05 DU -2.19094e-05 0.000580911 DUDX -0.813646 3.0124 37.4472 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 164.0585 1229.0952 2833.4603 531.0482 -37.6455 -1678.1610 0.0000 7621.9092 0.0000 10663.7650 0.0000 10663.7650 10663.7650 0.0000 LINE MINIMIZER BRACKET: DX 4.64027e-07 2.79286e-05 DU -1.21578e-05 0.000580911 DUDX 2.44028 3.0124 37.4472 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 164.0585 1229.0952 2833.4604 531.0481 -37.6455 -1678.1609 0.0000 7621.9092 0.0000 10663.7649 0.0000 10663.7649 10663.7649 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 784.773 TO 0.784773 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 164.7990 1229.7714 2837.1607 531.2852 -37.6398 -1677.6180 0.0000 7622.0158 0.0000 10669.7744 0.0000 10669.7744 10669.7744 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028921 DU 0 6.00943 DUDX -784.773 -784.773 4947.63 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 163.9374 1229.0209 2833.4596 531.0255 -37.6448 -1678.1128 0.0000 7621.9234 0.0000 10663.6092 0.0000 10663.6092 10663.6092 0.0000 LINE MINIMIZER BRACKET: DX 0.000396423 0.00249568 DU -0.155789 6.16522 DUDX -784.773 -1.24677 4947.63 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 163.8972 1229.0013 2833.5420 531.0202 -37.6444 -1678.0783 0.0000 7621.9324 0.0000 10663.6704 0.0000 10663.6704 10663.6704 0.0000 LINE MINIMIZER BRACKET: DX 0.000396423 0.000249568 DU -0.155789 0.0612739 DUDX -784.773 -1.24677 492.275 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 163.9321 1229.0180 2833.4650 531.0247 -37.6448 -1678.1095 0.0000 7621.9243 0.0000 10663.6097 0.0000 10663.6097 10663.6097 0.0000 LINE MINIMIZER BRACKET: DX 0.000396423 2.49568e-05 DU -0.155789 0.000585112 DUDX -784.773 -1.24677 48.0958 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 163.9368 1229.0206 2833.4601 531.0254 -37.6448 -1678.1125 0.0000 7621.9235 0.0000 10663.6092 0.0000 10663.6092 10663.6092 0.0000 LINE MINIMIZER BRACKET: DX 0.000396423 2.49568e-06 DU -0.155789 2.38928e-05 DUDX -784.773 -1.24677 3.68739 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 163.9373 1229.0209 2833.4597 531.0255 -37.6448 -1678.1128 0.0000 7621.9234 0.0000 10663.6092 0.0000 10663.6092 10663.6092 0.0000 LINE MINIMIZER BRACKET: DX 0.000396423 2.49568e-07 DU -0.155789 1.19885e-05 DUDX -784.773 -1.24677 -0.75337 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 163.9374 1229.0209 2833.4596 531.0255 -37.6448 -1678.1128 0.0000 7621.9234 0.0000 10663.6092 0.0000 10663.6092 10663.6092 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 673.051 TO 0.673051 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 165.4308 1230.6591 2836.5122 532.3047 -37.6408 -1677.8251 0.0000 7622.0571 0.0000 10671.4979 0.0000 10671.4979 10671.4979 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00342491 DU 0 7.88879 DUDX -673.051 -673.051 5286.07 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 163.8587 1229.0376 2833.2787 531.1142 -37.6445 -1678.1041 0.0000 7621.9381 0.0000 10663.4786 0.0000 10663.4786 10663.4786 0.0000 LINE MINIMIZER BRACKET: DX 0.000387236 0.00303768 DU -0.130512 8.0193 DUDX -673.051 -0.946184 5286.07 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 163.8408 1229.0807 2833.2307 531.1938 -37.6442 -1678.0931 0.0000 7621.9497 0.0000 10663.5585 0.0000 10663.5585 10663.5585 0.0000 LINE MINIMIZER BRACKET: DX 0.000387236 0.000303768 DU -0.130512 0.0798286 DUDX -673.051 -0.946184 526.497 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 163.8551 1229.0407 2833.2702 531.1218 -37.6445 -1678.1032 0.0000 7621.9393 0.0000 10663.4794 0.0000 10663.4794 10663.4794 0.0000 LINE MINIMIZER BRACKET: DX 0.000387236 3.03768e-05 DU -0.130512 0.000785063 DUDX -673.051 -0.946184 51.7893 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 163.8583 1229.0379 2833.2778 531.1149 -37.6445 -1678.1040 0.0000 7621.9382 0.0000 10663.4787 0.0000 10663.4787 10663.4787 0.0000 LINE MINIMIZER BRACKET: DX 0.000387236 3.03768e-06 DU -0.130512 1.97551e-05 DUDX -673.051 -0.946184 4.32729 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 163.8586 1229.0377 2833.2786 531.1143 -37.6445 -1678.1041 0.0000 7621.9381 0.0000 10663.4786 0.0000 10663.4786 10663.4786 0.0000 LINE MINIMIZER BRACKET: DX 3.03768e-07 2.73391e-06 DU -1.06608e-06 2.08211e-05 DUDX -0.946184 -0.418831 4.32729 LINE MINIMIZER REDUCING GRADIENT FROM 557.996 TO 0.557996 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 166.5808 1230.4859 2837.3564 532.3310 -37.6391 -1678.1312 0.0000 7622.1031 0.0000 10673.0870 0.0000 10673.0870 10673.0870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00421132 DU 0 9.60835 DUDX -557.996 -557.996 5128.7 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 163.8430 1229.0024 2833.1571 531.1788 -37.6441 -1678.1285 0.0000 7621.9542 0.0000 10663.3630 0.0000 10663.3630 10663.3630 0.0000 LINE MINIMIZER BRACKET: DX 0.000421132 0.00379019 DU -0.115635 9.72398 DUDX -557.996 8.8532 5128.7 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 163.8417 1229.0041 2833.1639 531.1717 -37.6441 -1678.1263 0.0000 7621.9526 0.0000 10663.3638 0.0000 10663.3638 10663.3638 0.0000 LINE MINIMIZER BRACKET: DX 4.21132e-05 0.00379019 DU -0.000828753 9.72398 DUDX -47.8445 8.8532 5128.7 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 163.8428 1229.0027 2833.1581 531.1777 -37.6441 -1678.1281 0.0000 7621.9540 0.0000 10663.3630 0.0000 10663.3630 10663.3630 0.0000 LINE MINIMIZER BRACKET: DX 3.55796e-05 6.53357e-06 DU -0.00086545 3.66971e-05 DUDX -47.8445 0.0567471 8.8532 LINE MINIMIZER REDUCING GRADIENT FROM 468.136 TO 0.468136 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 167.5490 1230.9847 2839.5792 531.2238 -37.6318 -1678.0682 0.0000 7622.1752 0.0000 10675.8120 0.0000 10675.8120 10675.8120 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00519253 DU 0 12.449 DUDX -468.136 -468.136 5267.7 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 163.8386 1228.9891 2833.1443 531.1098 -37.6430 -1678.1459 0.0000 7621.9756 0.0000 10663.2686 0.0000 10663.2686 10663.2686 0.0000 LINE MINIMIZER BRACKET: DX 0.000519253 0.00467328 DU -0.0944134 12.5434 DUDX -468.136 104.446 5267.7 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 163.8331 1228.9881 2833.1360 531.1210 -37.6432 -1678.1431 0.0000 7621.9717 0.0000 10663.2636 0.0000 10663.2636 10663.2636 0.0000 LINE MINIMIZER BRACKET: DX 0.000424529 9.47245e-05 DU -0.0993747 0.00496137 DUDX -468.136 -0.0144694 104.446 LINE MINIMIZER REDUCING GRADIENT FROM 428.444 TO 0.428444 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 167.0099 1229.5871 2840.3696 533.6382 -37.6388 -1678.6560 0.0000 7622.2352 0.0000 10676.5453 0.0000 10676.5453 10676.5453 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00594337 DU 0 13.2817 DUDX -428.444 -428.444 4896.01 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 163.7936 1228.8334 2833.1129 531.2951 -37.6429 -1678.2222 0.0000 7621.9975 0.0000 10663.1674 0.0000 10663.1674 10663.1674 0.0000 LINE MINIMIZER BRACKET: DX 0.000594337 0.00534903 DU -0.0961694 13.3779 DUDX -428.444 104.74 4896.01 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 163.7951 1228.8600 2833.1043 531.2595 -37.6429 -1678.2071 0.0000 7621.9924 0.0000 10663.1613 0.0000 10663.1613 10663.1613 0.0000 LINE MINIMIZER BRACKET: DX 0.000477565 0.000116772 DU -0.102283 0.00611334 DUDX -428.444 0.00592468 104.74 LINE MINIMIZER REDUCING GRADIENT FROM 554.388 TO 0.554388 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 165.8741 1230.1247 2838.5388 532.5376 -37.6418 -1678.8864 0.0000 7622.3185 0.0000 10672.8655 0.0000 10672.8655 10672.8655 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00477634 DU 0 9.70414 DUDX -554.388 -554.388 4612.63 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 163.7328 1228.7958 2833.0897 531.3306 -37.6430 -1678.3129 0.0000 7622.0267 0.0000 10663.0198 0.0000 10663.0198 10663.0198 0.0000 LINE MINIMIZER BRACKET: DX 0.000511958 0.00426438 DU -0.14155 9.84569 DUDX -554.388 1.37559 4612.63 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 163.7359 1228.8000 2833.0847 531.3228 -37.6430 -1678.3027 0.0000 7622.0233 0.0000 10663.0211 0.0000 10663.0211 10663.0211 0.0000 LINE MINIMIZER BRACKET: DX 5.11958e-05 0.00426438 DU -0.001353 9.84569 DUDX -54.1691 1.37559 4612.63 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 163.7331 1228.7962 2833.0892 531.3298 -37.6430 -1678.3119 0.0000 7622.0264 0.0000 10663.0198 0.0000 10663.0198 10663.0198 0.0000 LINE MINIMIZER BRACKET: DX 5.11958e-06 0.00426438 DU -2.7031e-05 9.84569 DUDX -4.17856 1.37559 4612.63 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 163.7328 1228.7958 2833.0897 531.3305 -37.6430 -1678.3128 0.0000 7622.0266 0.0000 10663.0197 0.0000 10663.0197 10663.0197 0.0000 LINE MINIMIZER BRACKET: DX 4.59052e-06 5.29067e-07 DU -4.24676e-05 1.54366e-05 DUDX -4.17856 0.80162 1.37559 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 163.7329 1228.7959 2833.0896 531.3305 -37.6430 -1678.3127 0.0000 7622.0266 0.0000 10663.0198 0.0000 10663.0198 10663.0198 0.0000 LINE MINIMIZER BRACKET: DX 4.59052e-07 5.29067e-07 DU -1.5875e-05 1.54366e-05 DUDX 0.303597 0.80162 1.37559 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 163.7328 1228.7958 2833.0897 531.3305 -37.6430 -1678.3128 0.0000 7622.0266 0.0000 10663.0197 0.0000 10663.0197 10663.0197 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 758.603 TO 0.758603 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 165.6624 1229.6015 2837.1195 532.8336 -37.6425 -1679.1039 0.0000 7622.4003 0.0000 10670.8710 0.0000 10670.8710 10670.8710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359552 DU 0 7.85126 DUDX -758.603 -758.603 5127.23 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 163.6968 1228.6813 2833.0364 531.4543 -37.6431 -1678.4555 0.0000 7622.0740 0.0000 10662.8441 0.0000 10662.8441 10662.8441 0.0000 LINE MINIMIZER BRACKET: DX 0.000463521 0.003132 DU -0.175639 8.0269 DUDX -758.603 0.538808 5127.23 LINE MINIMIZER REDUCING GRADIENT FROM 727.454 TO 0.727454 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 165.9049 1228.7703 2837.7602 533.2931 -37.6497 -1679.3337 0.0000 7622.4655 0.0000 10671.2108 0.0000 10671.2108 10671.2108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00362595 DU 0 8.36668 DUDX -727.454 -727.454 5349.19 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 163.7012 1228.5109 2832.9860 531.6084 -37.6441 -1678.5966 0.0000 7622.1201 0.0000 10662.6859 0.0000 10662.6859 10662.6859 0.0000 LINE MINIMIZER BRACKET: DX 0.000434562 0.00319138 DU -0.158198 8.52488 DUDX -727.454 -0.588523 5349.19 LINE MINIMIZER REDUCING GRADIENT FROM 788.051 TO 0.788051 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 166.2825 1228.5851 2837.6368 532.5203 -37.6586 -1679.4335 0.0000 7622.5203 0.0000 10670.4528 0.0000 10670.4528 10670.4528 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332316 DU 0 7.76689 DUDX -788.051 -788.051 5465.78 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 163.7270 1228.3292 2833.0191 531.6626 -37.6461 -1678.7406 0.0000 7622.1698 0.0000 10662.5209 0.0000 10662.5209 10662.5209 0.0000 LINE MINIMIZER BRACKET: DX 0.000418978 0.00290418 DU -0.165021 7.93191 DUDX -788.051 0.229945 5465.78 LINE MINIMIZER REDUCING GRADIENT FROM 684.865 TO 0.684865 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 166.3339 1228.6410 2838.4678 532.7179 -37.6509 -1679.6334 0.0000 7622.5668 0.0000 10671.4431 0.0000 10671.4431 10671.4431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00380314 DU 0 8.92218 DUDX -684.865 -684.865 5373.24 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 163.7533 1228.1818 2833.0284 531.7211 -37.6468 -1678.8776 0.0000 7622.2139 0.0000 10662.3741 0.0000 10662.3741 10662.3741 0.0000 LINE MINIMIZER BRACKET: DX 0.000429685 0.00337346 DU -0.146781 9.06897 DUDX -684.865 1.48869 5373.24 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 163.7476 1228.1945 2833.0205 531.7146 -37.6468 -1678.8643 0.0000 7622.2094 0.0000 10662.3755 0.0000 10662.3755 10662.3755 0.0000 LINE MINIMIZER BRACKET: DX 4.29685e-05 0.00337346 DU -0.00142251 9.06897 DUDX -67.1037 1.48869 5373.24 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 163.7527 1228.1831 2833.0275 531.7205 -37.6468 -1678.8763 0.0000 7622.2134 0.0000 10662.3741 0.0000 10662.3741 10662.3741 0.0000 LINE MINIMIZER BRACKET: DX 4.29685e-06 0.00337346 DU -1.83281e-05 9.06897 DUDX -5.37013 1.48869 5373.24 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 163.7533 1228.1820 2833.0283 531.7211 -37.6468 -1678.8775 0.0000 7622.2138 0.0000 10662.3741 0.0000 10662.3741 10662.3741 0.0000 LINE MINIMIZER BRACKET: DX 5.55832e-07 0.00337346 DU -1.46955e-05 9.06897 DUDX 0.601464 1.48869 5373.24 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 163.7533 1228.1818 2833.0284 531.7211 -37.6468 -1678.8776 0.0000 7622.2139 0.0000 10662.3741 0.0000 10662.3741 10662.3741 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 696.077 TO 0.696077 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 166.7971 1228.3861 2837.4572 532.8513 -37.6605 -1679.4243 0.0000 7622.6107 0.0000 10671.0176 0.0000 10671.0176 10671.0176 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00363536 DU 0 8.64351 DUDX -696.077 -696.077 5449.17 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 163.8034 1228.0177 2832.9857 531.7892 -37.6486 -1678.9743 0.0000 7622.2580 0.0000 10662.2311 0.0000 10662.2311 10662.2311 0.0000 LINE MINIMIZER BRACKET: DX 0.000411636 0.00322372 DU -0.142967 8.78647 DUDX -696.077 1.24229 5449.17 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 163.7950 1228.0320 2832.9837 531.7817 -37.6484 -1678.9651 0.0000 7622.2536 0.0000 10662.2325 0.0000 10662.2325 10662.2325 0.0000 LINE MINIMIZER BRACKET: DX 4.11636e-05 0.00322372 DU -0.0013735 8.78647 DUDX -68.4508 1.24229 5449.17 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 163.8026 1228.0192 2832.9854 531.7884 -37.6485 -1678.9734 0.0000 7622.2576 0.0000 10662.2311 0.0000 10662.2311 10662.2311 0.0000 LINE MINIMIZER BRACKET: DX 4.11636e-06 0.00322372 DU -1.95505e-06 8.78647 DUDX -5.72664 1.24229 5449.17 LINE MINIMIZER REDUCING GRADIENT FROM 579.487 TO 0.579487 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 166.9120 1228.3014 2839.4841 531.8178 -37.6922 -1679.0667 0.0000 7622.6361 0.0000 10672.3925 0.0000 10672.3925 10672.3925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00432245 DU 0 10.1613 DUDX -579.487 -579.487 5280.61 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 163.8431 1227.8768 2833.0402 531.7178 -37.6531 -1679.0121 0.0000 7622.2948 0.0000 10662.1075 0.0000 10662.1075 10662.1075 0.0000 LINE MINIMIZER BRACKET: DX 0.000432245 0.0038902 DU -0.123621 10.2849 DUDX -579.487 7.31518 5280.61 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 163.8364 1227.8893 2833.0288 531.7241 -37.6526 -1679.0086 0.0000 7622.2910 0.0000 10662.1085 0.0000 10662.1085 10662.1085 0.0000 LINE MINIMIZER BRACKET: DX 4.32245e-05 0.0038902 DU -0.000937435 10.2849 DUDX -51.3423 7.31518 5280.61 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 163.8423 1227.8783 2833.0387 531.7186 -37.6530 -1679.0117 0.0000 7622.2943 0.0000 10662.1075 0.0000 10662.1075 10662.1075 0.0000 LINE MINIMIZER BRACKET: DX 3.77734e-05 5.45111e-06 DU -0.000979867 4.24314e-05 DUDX -51.3423 -0.0819541 7.31518 LINE MINIMIZER REDUCING GRADIENT FROM 568.89 TO 0.56889 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 167.7185 1226.8807 2838.9161 533.1670 -37.6824 -1679.2848 0.0000 7622.6786 0.0000 10672.3937 0.0000 10672.3937 10672.3937 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0044847 DU 0 10.2863 DUDX -568.89 -568.89 5154.15 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 163.9220 1227.5994 2833.0589 531.7957 -37.6561 -1679.0708 0.0000 7622.3320 0.0000 10661.9810 0.0000 10661.9810 10661.9810 0.0000 LINE MINIMIZER BRACKET: DX 0.00044847 0.00403623 DU -0.126442 10.4127 DUDX -568.89 4.7865 5154.15 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 163.9109 1227.6255 2833.0512 531.7873 -37.6558 -1679.0652 0.0000 7622.3282 0.0000 10661.9821 0.0000 10661.9821 10661.9821 0.0000 LINE MINIMIZER BRACKET: DX 4.4847e-05 0.00403623 DU -0.00104442 10.4127 DUDX -52.5488 4.7865 5154.15 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 163.9208 1227.6020 2833.0581 531.7948 -37.6561 -1679.0703 0.0000 7622.3316 0.0000 10661.9810 0.0000 10661.9810 10661.9810 0.0000 LINE MINIMIZER BRACKET: DX 4.03623e-05 4.4847e-06 DU -0.00105635 1.1931e-05 DUDX -52.5488 -0.946714 4.7865 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 163.9210 1227.6017 2833.0582 531.7950 -37.6561 -1679.0703 0.0000 7622.3317 0.0000 10661.9810 0.0000 10661.9810 10661.9810 0.0000 LINE MINIMIZER BRACKET: DX 5.88524e-07 3.89617e-06 DU -1.2711e-05 2.4642e-05 DUDX -0.946714 -0.194356 4.7865 LINE MINIMIZER REDUCING GRADIENT FROM 565.664 TO 0.565664 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 167.2080 1228.9634 2838.8896 532.1459 -37.6684 -1679.4452 0.0000 7622.7281 0.0000 10672.8214 0.0000 10672.8214 10672.8214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00469083 DU 0 10.8404 DUDX -565.664 -565.664 5190.63 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 163.9589 1227.5386 2833.0244 531.7591 -37.6575 -1679.1432 0.0000 7622.3705 0.0000 10661.8508 0.0000 10661.8508 10661.8508 0.0000 LINE MINIMIZER BRACKET: DX 0.000469083 0.00422174 DU -0.130254 10.9706 DUDX -565.664 10.154 5190.63 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 163.9522 1227.5429 2833.0216 531.7620 -37.6573 -1679.1363 0.0000 7622.3666 0.0000 10661.8516 0.0000 10661.8516 10661.8516 0.0000 LINE MINIMIZER BRACKET: DX 4.69083e-05 0.00422174 DU -0.00088803 10.9706 DUDX -47.4034 10.154 5190.63 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 163.9577 1227.5393 2833.0238 531.7596 -37.6575 -1679.1420 0.0000 7622.3698 0.0000 10661.8507 0.0000 10661.8507 10661.8507 0.0000 LINE MINIMIZER BRACKET: DX 3.87201e-05 8.18813e-06 DU -0.000934248 4.62187e-05 DUDX -47.4034 0.10736 10.154 LINE MINIMIZER REDUCING GRADIENT FROM 620.832 TO 0.620832 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 167.1429 1228.3428 2838.4343 532.5948 -37.6666 -1679.5259 0.0000 7622.7450 0.0000 10672.0672 0.0000 10672.0672 10672.0672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00411088 DU 0 10.2165 DUDX -620.832 -620.832 5598.98 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 163.9954 1227.4304 2832.9792 531.7827 -37.6585 -1679.2125 0.0000 7622.4066 0.0000 10661.7231 0.0000 10661.7231 10661.7231 0.0000 LINE MINIMIZER BRACKET: DX 0.000411088 0.00369979 DU -0.127593 10.3441 DUDX -620.832 0.0387208 5598.98 LINE MINIMIZER REDUCING GRADIENT FROM 567.917 TO 0.567917 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 167.1070 1228.4075 2839.4347 530.8783 -37.6748 -1679.4548 0.0000 7622.7600 0.0000 10671.4579 0.0000 10671.4579 10671.4579 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00431393 DU 0 9.73475 DUDX -567.917 -567.917 5088.44 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 164.0293 1227.3505 2833.0757 531.6290 -37.6604 -1679.2657 0.0000 7622.4414 0.0000 10661.5999 0.0000 10661.5999 10661.5999 0.0000 LINE MINIMIZER BRACKET: DX 0.000433697 0.00388023 DU -0.123235 9.85798 DUDX -567.917 -0.478798 5088.44 LINE MINIMIZER REDUCING GRADIENT FROM 548.409 TO 0.548409 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 166.9114 1227.2724 2838.5614 533.0116 -37.6811 -1679.6478 0.0000 7622.7876 0.0000 10671.2156 0.0000 10671.2156 10671.2156 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00430448 DU 0 9.61569 DUDX -548.409 -548.409 5018.71 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 164.0648 1227.1657 2833.0618 531.7090 -37.6626 -1679.3304 0.0000 7622.4753 0.0000 10661.4836 0.0000 10661.4836 10661.4836 0.0000 LINE MINIMIZER BRACKET: DX 0.000430448 0.00387403 DU -0.116238 9.73193 DUDX -548.409 8.32851 5018.71 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 164.0587 1227.1824 2833.0576 531.7004 -37.6624 -1679.3242 0.0000 7622.4719 0.0000 10661.4845 0.0000 10661.4845 10661.4845 0.0000 LINE MINIMIZER BRACKET: DX 4.30448e-05 0.00387403 DU -0.000841341 9.73193 DUDX -47.3286 8.32851 5018.71 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 164.0639 1227.1682 2833.0611 531.7077 -37.6626 -1679.3295 0.0000 7622.4748 0.0000 10661.4836 0.0000 10661.4836 10661.4836 0.0000 LINE MINIMIZER BRACKET: DX 3.66142e-05 6.43066e-06 DU -0.000876371 3.50298e-05 DUDX -47.3286 0.0138482 8.32851 LINE MINIMIZER REDUCING GRADIENT FROM 572.631 TO 0.572631 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 166.5974 1228.1402 2836.7912 532.7806 -37.6746 -1679.9912 0.0000 7622.8453 0.0000 10669.4890 0.0000 10669.4890 10669.4890 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00398476 DU 0 8.00536 DUDX -572.631 -572.631 4593.48 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 164.0797 1227.0970 2832.9891 531.7700 -37.6640 -1679.4298 0.0000 7622.5152 0.0000 10661.3572 0.0000 10661.3572 10661.3572 0.0000 LINE MINIMIZER BRACKET: DX 0.000441932 0.00354283 DU -0.126447 8.1318 DUDX -572.631 0.237806 4593.48 LINE MINIMIZER REDUCING GRADIENT FROM 527.11 TO 0.52711 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 166.6758 1227.5361 2838.0366 532.4272 -37.6626 -1680.2349 0.0000 7622.8967 0.0000 10669.6749 0.0000 10669.6749 10669.6749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00418414 DU 0 8.3177 DUDX -527.11 -527.11 4511.54 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 164.1125 1226.9655 2833.0268 531.7832 -37.6640 -1679.5372 0.0000 7622.5546 0.0000 10661.2414 0.0000 10661.2414 10661.2414 0.0000 LINE MINIMIZER BRACKET: DX 0.000438466 0.00374568 DU -0.11575 8.43345 DUDX -527.11 -0.868625 4511.54 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 164.1847 1226.8860 2833.1502 531.8047 -37.6640 -1679.6246 0.0000 7622.5883 0.0000 10661.3253 0.0000 10661.3253 10661.3253 0.0000 LINE MINIMIZER BRACKET: DX 0.000438466 0.000374568 DU -0.11575 0.0838743 DUDX -527.11 -0.868625 448.765 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 164.1179 1226.9562 2833.0354 531.7849 -37.6640 -1679.5461 0.0000 7622.5579 0.0000 10661.2422 0.0000 10661.2422 10661.2422 0.0000 LINE MINIMIZER BRACKET: DX 0.000438466 3.74568e-05 DU -0.11575 0.000790844 DUDX -527.11 -0.868625 44.0898 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 164.1131 1226.9646 2833.0277 531.7833 -37.6640 -1679.5381 0.0000 7622.5549 0.0000 10661.2414 0.0000 10661.2414 10661.2414 0.0000 LINE MINIMIZER BRACKET: DX 3.74568e-06 3.37111e-05 DU -1.96496e-05 0.000810493 DUDX -0.868625 3.62719 44.0898 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 164.1130 1226.9648 2833.0275 531.7833 -37.6640 -1679.5379 0.0000 7622.5548 0.0000 10661.2414 0.0000 10661.2414 10661.2414 0.0000 LINE MINIMIZER BRACKET: DX 7.65586e-07 3.37111e-05 DU -2.40166e-06 0.000810493 DUDX 2.70828 3.62719 44.0898 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 164.1131 1226.9646 2833.0277 531.7833 -37.6640 -1679.5381 0.0000 7622.5549 0.0000 10661.2414 0.0000 10661.2414 10661.2414 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 536.102 TO 0.536102 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 166.6073 1228.1647 2838.6262 531.2236 -37.6642 -1679.8652 0.0000 7622.9503 0.0000 10670.0427 0.0000 10670.0427 10670.0427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00396347 DU 0 8.80129 DUDX -536.102 -536.102 4993.39 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 164.1389 1226.9161 2833.0687 531.6744 -37.6642 -1679.5900 0.0000 7622.5939 0.0000 10661.1377 0.0000 10661.1377 10661.1377 0.0000 LINE MINIMIZER BRACKET: DX 0.000396347 0.00356713 DU -0.103653 8.90494 DUDX -536.102 13.115 4993.39 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 164.1341 1226.9193 2833.0595 531.6848 -37.6642 -1679.5850 0.0000 7622.5900 0.0000 10661.1383 0.0000 10661.1383 10661.1383 0.0000 LINE MINIMIZER BRACKET: DX 3.96347e-05 0.00356713 DU -0.000591281 8.90494 DUDX -41.8298 13.115 4993.39 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 164.1377 1226.9168 2833.0665 531.6768 -37.6642 -1679.5889 0.0000 7622.5930 0.0000 10661.1377 0.0000 10661.1377 10661.1377 0.0000 LINE MINIMIZER BRACKET: DX 3.03634e-05 9.27129e-06 DU -0.000633668 4.23865e-05 DUDX -41.8298 0.261915 13.115 LINE MINIMIZER REDUCING GRADIENT FROM 486.747 TO 0.486747 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 166.8628 1226.9000 2836.8893 533.4460 -37.6656 -1680.2840 0.0000 7622.9789 0.0000 10669.1274 0.0000 10669.1274 10669.1274 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00425738 DU 0 7.98968 DUDX -486.747 -486.747 4252.06 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 164.1645 1226.7535 2833.0122 531.8103 -37.6645 -1679.6777 0.0000 7622.6321 0.0000 10661.0307 0.0000 10661.0307 10661.0307 0.0000 LINE MINIMIZER BRACKET: DX 0.000438406 0.00381898 DU -0.107041 8.09672 DUDX -486.747 -1.50528 4252.06 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 164.2350 1226.6414 2833.0488 531.9357 -37.6647 -1679.7518 0.0000 7622.6664 0.0000 10661.1108 0.0000 10661.1108 10661.1108 0.0000 LINE MINIMIZER BRACKET: DX 0.000438406 0.000381898 DU -0.107041 0.0801851 DUDX -486.747 -1.50528 421.48 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 164.1696 1226.7410 2833.0124 531.8225 -37.6645 -1679.6852 0.0000 7622.6355 0.0000 10661.0314 0.0000 10661.0314 10661.0314 0.0000 LINE MINIMIZER BRACKET: DX 0.000438406 3.81898e-05 DU -0.107041 0.000724301 DUDX -486.747 -1.50528 40.7798 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 164.1650 1226.7523 2833.0122 531.8116 -37.6645 -1679.6784 0.0000 7622.6325 0.0000 10661.0307 0.0000 10661.0307 10661.0307 0.0000 LINE MINIMIZER BRACKET: DX 0.000438406 3.81898e-06 DU -0.107041 1.81525e-05 DUDX -486.747 -1.50528 2.7231 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 164.1646 1226.7534 2833.0122 531.8105 -37.6645 -1679.6778 0.0000 7622.6322 0.0000 10661.0307 0.0000 10661.0307 10661.0307 0.0000 LINE MINIMIZER BRACKET: DX 0.000438406 4.59264e-07 DU -0.107041 2.12231e-06 DUDX -486.747 -1.50528 -0.99678 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 164.1645 1226.7535 2833.0122 531.8103 -37.6645 -1679.6777 0.0000 7622.6321 0.0000 10661.0307 0.0000 10661.0307 10661.0307 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 465.92 TO 0.46592 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 166.5484 1228.4508 2836.2100 531.8772 -37.6644 -1680.0613 0.0000 7623.0154 0.0000 10668.3761 0.0000 10668.3761 10668.3761 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00433241 DU 0 7.34545 DUDX -465.92 -465.92 3865.61 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 164.1944 1226.7772 2832.9085 531.7681 -37.6646 -1679.7349 0.0000 7622.6729 0.0000 10660.9216 0.0000 10660.9216 10660.9216 0.0000 LINE MINIMIZER BRACKET: DX 0.000466958 0.00386545 DU -0.109043 7.4545 DUDX -465.92 -1.04254 3865.61 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 164.2604 1226.8259 2832.9045 531.7422 -37.6647 -1679.7794 0.0000 7622.7067 0.0000 10660.9956 0.0000 10660.9956 10660.9956 0.0000 LINE MINIMIZER BRACKET: DX 0.000466958 0.000386545 DU -0.109043 0.0739951 DUDX -465.92 -1.04254 383.937 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 164.1993 1226.7809 2832.9048 531.7651 -37.6646 -1679.7395 0.0000 7622.6763 0.0000 10660.9223 0.0000 10660.9223 10660.9223 0.0000 LINE MINIMIZER BRACKET: DX 0.000466958 3.86545e-05 DU -0.109043 0.000715314 DUDX -465.92 -1.04254 37.4477 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 164.1949 1226.7776 2832.9081 531.7678 -37.6646 -1679.7354 0.0000 7622.6732 0.0000 10660.9216 0.0000 10660.9216 10660.9216 0.0000 LINE MINIMIZER BRACKET: DX 3.86545e-06 3.4789e-05 DU -1.47934e-05 0.000730107 DUDX -1.04254 2.80642 37.4477 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 164.1947 1226.7775 2832.9082 531.7679 -37.6646 -1679.7353 0.0000 7622.6732 0.0000 10660.9216 0.0000 10660.9216 10660.9216 0.0000 LINE MINIMIZER BRACKET: DX 8.17672e-07 3.4789e-05 DU -2.18696e-05 0.000730107 DUDX 1.99222 2.80642 37.4477 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 164.1949 1226.7776 2832.9081 531.7678 -37.6646 -1679.7354 0.0000 7622.6732 0.0000 10660.9216 0.0000 10660.9216 10660.9216 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 509.028 TO 0.509028 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 166.8256 1225.4496 2837.2491 533.8302 -37.6769 -1680.7816 0.0000 7623.0151 0.0000 10667.9113 0.0000 10667.9113 10667.9113 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00383264 DU 0 6.98969 DUDX -509.028 -509.028 4158.36 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 164.2673 1226.4910 2832.9297 531.9472 -37.6661 -1679.8638 0.0000 7622.7100 0.0000 10660.8153 0.0000 10660.8153 10660.8153 0.0000 LINE MINIMIZER BRACKET: DX 0.000418159 0.00341449 DU -0.10631 7.096 DUDX -509.028 0.305937 4158.36 LINE MINIMIZER REDUCING GRADIENT FROM 590.045 TO 0.590045 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 165.9114 1227.5670 2835.7872 531.7691 -37.6829 -1680.1394 0.0000 7623.0445 0.0000 10666.2570 0.0000 10666.2570 10666.2570 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00325653 DU 0 5.44167 DUDX -590.045 -590.045 3936.52 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 164.2800 1226.4916 2832.8722 531.8753 -37.6684 -1679.9138 0.0000 7622.7530 0.0000 10660.6899 0.0000 10660.6899 10660.6899 0.0000 LINE MINIMIZER BRACKET: DX 0.000424913 0.00283162 DU -0.125389 5.56706 DUDX -590.045 -0.0979622 3936.52 LINE MINIMIZER REDUCING GRADIENT FROM 592.055 TO 0.592055 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 164.7724 1226.6403 2834.0374 533.4448 -37.6699 -1680.4874 0.0000 7623.0656 0.0000 10663.8031 0.0000 10663.8031 10663.8031 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00318468 DU 0 3.11323 DUDX -592.055 -592.055 2555.51 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 164.1831 1226.3711 2832.7300 532.1224 -37.6689 -1680.0371 0.0000 7622.8112 0.0000 10660.5118 0.0000 10660.5118 10660.5118 0.0000 LINE MINIMIZER BRACKET: DX 0.000600624 0.00258405 DU -0.178149 3.29138 DUDX -592.055 -1.25662 2555.51 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 164.1684 1226.3405 2832.7205 532.2357 -37.6690 -1680.0880 0.0000 7622.8363 0.0000 10660.5443 0.0000 10660.5443 10660.5443 0.0000 LINE MINIMIZER BRACKET: DX 0.000600624 0.000258405 DU -0.178149 0.0325095 DUDX -592.055 -1.25662 252.99 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 164.1809 1226.3675 2832.7277 532.1335 -37.6689 -1680.0423 0.0000 7622.8137 0.0000 10660.5120 0.0000 10660.5120 10660.5120 0.0000 LINE MINIMIZER BRACKET: DX 0.000600624 2.58405e-05 DU -0.178149 0.000292703 DUDX -592.055 -1.25662 24.1637 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 164.1828 1226.3708 2832.7298 532.1235 -37.6689 -1680.0376 0.0000 7622.8114 0.0000 10660.5117 0.0000 10660.5117 10660.5117 0.0000 LINE MINIMIZER BRACKET: DX 2.58405e-06 2.32565e-05 DU -2.42434e-05 0.000316947 DUDX -1.25662 1.28536 24.1637 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 164.1829 1226.3708 2832.7298 532.1234 -37.6689 -1680.0376 0.0000 7622.8114 0.0000 10660.5117 0.0000 10660.5117 10660.5117 0.0000 LINE MINIMIZER BRACKET: DX 2.58405e-07 2.32565e-05 DU -1.69635e-05 0.000316947 DUDX 1.03117 1.28536 24.1637 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 164.1828 1226.3708 2832.7298 532.1235 -37.6689 -1680.0376 0.0000 7622.8114 0.0000 10660.5117 0.0000 10660.5117 10660.5117 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 849.118 TO 0.849118 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 164.8819 1226.2273 2834.6737 533.1483 -37.6676 -1680.5257 0.0000 7623.1180 0.0000 10663.8558 0.0000 10663.8558 10663.8558 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218792 DU 0 3.34409 DUDX -849.118 -849.118 3927.64 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 164.1052 1226.2218 2832.6951 532.2637 -37.6688 -1680.1374 0.0000 7622.8654 0.0000 10660.3450 0.0000 10660.3450 10660.3450 0.0000 LINE MINIMIZER BRACKET: DX 0.000390696 0.00179722 DU -0.166762 3.51085 DUDX -849.118 -4.28843 3927.64 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 164.0987 1226.1712 2832.7348 532.3345 -37.6688 -1680.1815 0.0000 7622.8903 0.0000 10660.3792 0.0000 10660.3792 10660.3792 0.0000 LINE MINIMIZER BRACKET: DX 0.000390696 0.000179722 DU -0.166762 0.0342083 DUDX -849.118 -4.28843 385.061 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 164.1037 1226.2162 2832.6975 532.2706 -37.6688 -1680.1419 0.0000 7622.8679 0.0000 10660.3452 0.0000 10660.3452 10660.3452 0.0000 LINE MINIMIZER BRACKET: DX 0.000390696 1.79722e-05 DU -0.166762 0.000281646 DUDX -849.118 -4.28843 34.6226 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 164.1051 1226.2212 2832.6953 532.2645 -37.6688 -1680.1379 0.0000 7622.8656 0.0000 10660.3450 0.0000 10660.3450 10660.3450 0.0000 LINE MINIMIZER BRACKET: DX 0.000390696 1.93072e-06 DU -0.166762 2.33938e-06 DUDX -849.118 -4.28843 -0.108567 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 164.1052 1226.2218 2832.6951 532.2637 -37.6688 -1680.1374 0.0000 7622.8654 0.0000 10660.3450 0.0000 10660.3450 10660.3450 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 737.113 TO 0.737113 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 164.2960 1226.8573 2834.7322 532.5741 -37.6655 -1680.4166 0.0000 7623.1540 0.0000 10663.5315 0.0000 10663.5315 10663.5315 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250399 DU 0 3.18653 DUDX -737.113 -737.113 3303.22 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 164.0074 1226.2497 2832.5938 532.2748 -37.6684 -1680.2001 0.0000 7622.9175 0.0000 10660.1746 0.0000 10660.1746 10660.1746 0.0000 LINE MINIMIZER BRACKET: DX 0.000459206 0.00204479 DU -0.170322 3.35685 DUDX -737.113 -4.35375 3303.22 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 163.9825 1226.2748 2832.6173 532.2863 -37.6682 -1680.2264 0.0000 7622.9409 0.0000 10660.2072 0.0000 10660.2072 10660.2072 0.0000 LINE MINIMIZER BRACKET: DX 0.000459206 0.000204479 DU -0.170322 0.0325322 DUDX -737.113 -4.35375 322.71 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 164.0044 1226.2518 2832.5943 532.2757 -37.6684 -1680.2028 0.0000 7622.9199 0.0000 10660.1749 0.0000 10660.1749 10660.1749 0.0000 LINE MINIMIZER BRACKET: DX 0.000459206 2.04479e-05 DU -0.170322 0.000252889 DUDX -737.113 -4.35375 28.3281 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 164.0070 1226.2499 2832.5938 532.2749 -37.6684 -1680.2005 0.0000 7622.9178 0.0000 10660.1746 0.0000 10660.1746 10660.1746 0.0000 LINE MINIMIZER BRACKET: DX 0.000459206 2.66202e-06 DU -0.170322 5.34089e-06 DUDX -737.113 -4.35375 -0.0993371 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 164.0074 1226.2497 2832.5938 532.2748 -37.6684 -1680.2001 0.0000 7622.9175 0.0000 10660.1746 0.0000 10660.1746 10660.1746 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1177.74 TO 1.17774 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 164.1370 1226.3066 2832.5816 532.9043 -37.6662 -1680.6446 0.0000 7623.1922 0.0000 10660.8109 0.0000 10660.8109 10660.8109 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165419 DU 0 0.63628 DUDX -1177.74 -1177.74 1977.45 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 163.8825 1226.1544 2832.3146 532.4829 -37.6678 -1680.3824 0.0000 7623.0199 0.0000 10659.8039 0.0000 10659.8039 10659.8039 0.0000 LINE MINIMIZER BRACKET: DX 0.00062347 0.00103072 DU -0.370695 1.00697 DUDX -1177.74 -8.8505 1977.45 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 163.8816 1226.1521 2832.3004 532.5207 -37.6677 -1680.4108 0.0000 7623.0369 0.0000 10659.8131 0.0000 10659.8131 10659.8131 0.0000 LINE MINIMIZER BRACKET: DX 0.00062347 0.000103072 DU -0.370695 0.00912557 DUDX -1177.74 -8.8505 186.164 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 163.8821 1226.1540 2832.3128 532.4866 -37.6678 -1680.3853 0.0000 7623.0215 0.0000 10659.8039 0.0000 10659.8039 10659.8039 0.0000 LINE MINIMIZER BRACKET: DX 1.03072e-05 9.27647e-05 DU -1.74783e-05 0.00914304 DUDX -8.8505 10.6231 186.164 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 163.8823 1226.1542 2832.3136 532.4850 -37.6678 -1680.3841 0.0000 7623.0208 0.0000 10659.8039 0.0000 10659.8039 10659.8039 0.0000 LINE MINIMIZER BRACKET: DX 5.86301e-06 4.44418e-06 DU -3.51001e-05 1.76218e-05 DUDX -8.8505 2.22587 10.6231 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 163.8823 1226.1542 2832.3137 532.4847 -37.6678 -1680.3838 0.0000 7623.0207 0.0000 10659.8039 0.0000 10659.8039 10659.8039 0.0000 LINE MINIMIZER BRACKET: DX 5.06848e-06 7.94532e-07 DU -3.97501e-05 4.65007e-06 DUDX -8.8505 0.724741 2.22587 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1707.79 TO 1.70779 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 281.9253 1287.1970 3709.5648 593.8787 -37.7645 -1676.4391 0.0000 7622.9908 0.0000 11781.3531 0.0000 11781.3531 11781.3531 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0163732 DU 0 1121.55 DUDX -1707.79 -1707.79 137007 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 164.4257 1226.6283 2840.7686 531.9235 -37.6770 -1680.3803 0.0000 7623.0130 0.0000 10668.7019 0.0000 10668.7019 10668.7019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163732 DU 0 8.898 DUDX -1707.79 -1707.79 12569.6 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 163.8160 1226.1455 2832.3740 532.3385 -37.6689 -1680.3880 0.0000 7623.0197 0.0000 10659.6369 0.0000 10659.6369 10659.6369 0.0000 LINE MINIMIZER BRACKET: DX 0.00019575 0.00144157 DU -0.16701 9.06501 DUDX -1707.79 1.23591 12569.6 LINE MINIMIZER REDUCING GRADIENT FROM 618.43 TO 0.61843 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 644.6908 1404.6826 3421.8536 600.5569 -37.7214 -1673.2300 0.0000 7622.6402 0.0000 11983.4728 0.0000 11983.4728 11983.4728 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0421623 DU 0 1323.84 DUDX -618.43 -618.43 62964 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 168.0034 1226.2494 2838.1705 533.3855 -37.6740 -1680.4582 0.0000 7622.9744 0.0000 10670.6511 0.0000 10670.6511 10670.6511 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00421623 DU 0 11.0142 DUDX -618.43 -618.43 5842.52 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 163.7960 1225.9783 2832.4100 532.3852 -37.6694 -1680.4028 0.0000 7623.0151 0.0000 10659.5124 0.0000 10659.5124 10659.5124 0.0000 LINE MINIMIZER BRACKET: DX 0.000421623 0.0037946 DU -0.124543 11.1388 DUDX -618.43 27.7339 5842.52 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 163.7936 1225.9933 2832.4010 532.3800 -37.6694 -1680.4014 0.0000 7623.0156 0.0000 10659.5125 0.0000 10659.5125 10659.5125 0.0000 LINE MINIMIZER BRACKET: DX 4.21623e-05 0.0037946 DU -0.000192382 11.1388 DUDX -36.8836 27.7339 5842.52 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 163.7948 1225.9847 2832.4060 532.3829 -37.6694 -1680.4022 0.0000 7623.0153 0.0000 10659.5121 0.0000 10659.5121 10659.5121 0.0000 LINE MINIMIZER BRACKET: DX 2.40595e-05 1.81028e-05 DU -0.00042684 0.000234458 DUDX -36.8836 -0.0103187 27.7339 LINE MINIMIZER REDUCING GRADIENT FROM 568.322 TO 0.568322 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 305.9119 1321.2935 3167.4940 574.2306 -37.6524 -1673.4828 0.0000 7622.6168 0.0000 11280.4116 0.0000 11280.4116 11280.4116 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0294348 DU 0 620.9 DUDX -568.322 -568.322 42529.2 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 165.1590 1226.3885 2834.6248 533.0339 -37.6676 -1680.2493 0.0000 7622.9710 0.0000 10664.2603 0.0000 10664.2603 10664.2603 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294348 DU 0 4.74813 DUDX -568.322 -568.322 3793.92 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 163.8108 1225.9225 2832.2954 532.4232 -37.6692 -1680.3891 0.0000 7623.0095 0.0000 10659.4032 0.0000 10659.4032 10659.4032 0.0000 LINE MINIMIZER BRACKET: DX 0.000383429 0.00256005 DU -0.108954 4.85709 DUDX -568.322 0.108977 3793.92 LINE MINIMIZER REDUCING GRADIENT FROM 511.653 TO 0.511653 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 221.3512 1284.4504 2944.8847 538.9668 -37.6507 -1677.1977 0.0000 7622.7682 0.0000 10897.5730 0.0000 10897.5730 10897.5730 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0215091 DU 0 238.17 DUDX -511.653 -511.653 22641.2 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 164.2363 1226.7365 2833.2717 531.6164 -37.6673 -1680.3812 0.0000 7622.9829 0.0000 10660.7954 0.0000 10660.7954 10660.7954 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215091 DU 0 1.39221 DUDX -511.653 -511.653 1806.32 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 163.8030 1226.0058 2832.3142 532.2171 -37.6687 -1680.3932 0.0000 7623.0036 0.0000 10659.2817 0.0000 10659.2817 10659.2817 0.0000 LINE MINIMIZER BRACKET: DX 0.000474805 0.00167611 DU -0.121459 1.51367 DUDX -511.653 -0.0529597 1806.32 LINE MINIMIZER REDUCING GRADIENT FROM 475.425 TO 0.475425 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 205.1552 1263.6035 2931.4729 542.3332 -37.5980 -1679.3947 0.0000 7622.7447 0.0000 10848.3167 0.0000 10848.3167 10848.3167 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0182037 DU 0 189.035 DUDX -475.425 -475.425 21209.1 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 164.0031 1226.4244 2833.1112 532.0896 -37.6617 -1680.5450 0.0000 7622.9757 0.0000 10660.3973 0.0000 10660.3973 10660.3973 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182037 DU 0 1.11556 DUDX -475.425 -475.425 1700.95 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 163.7723 1226.0339 2832.3143 532.1676 -37.6672 -1680.4311 0.0000 7622.9975 0.0000 10659.1872 0.0000 10659.1872 10659.1872 0.0000 LINE MINIMIZER BRACKET: DX 0.000397636 0.00142273 DU -0.0945026 1.21006 DUDX -475.425 0.0359131 1700.95 LINE MINIMIZER REDUCING GRADIENT FROM 404.635 TO 0.404635 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 189.8780 1258.0254 2909.7989 535.2024 -37.6139 -1677.2212 0.0000 7622.8668 0.0000 10800.9364 0.0000 10800.9364 10800.9364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0165272 DU 0 141.749 DUDX -404.635 -404.635 17565.8 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 163.6017 1227.0616 2832.6289 531.6758 -37.6620 -1680.2895 0.0000 7622.9829 0.0000 10659.9995 0.0000 10659.9995 10659.9995 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165272 DU 0 0.812321 DUDX -404.635 -404.635 1388.08 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 163.6799 1226.2237 2832.2414 532.0411 -37.6660 -1680.4026 0.0000 7622.9941 0.0000 10659.1117 0.0000 10659.1117 10659.1117 0.0000 LINE MINIMIZER BRACKET: DX 0.000373128 0.00127959 DU -0.0755398 0.887861 DUDX -404.635 -0.133984 1388.08 LINE MINIMIZER REDUCING GRADIENT FROM 382.648 TO 0.382648 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 181.6040 1239.3115 2866.1905 537.8128 -37.6469 -1679.1729 0.0000 7622.9037 0.0000 10731.0025 0.0000 10731.0025 10731.0025 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0135139 DU 0 71.8908 DUDX -382.648 -382.648 11013.5 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 163.5858 1226.1167 2832.4740 532.2639 -37.6642 -1680.3942 0.0000 7622.9841 0.0000 10659.3662 0.0000 10659.3662 10659.3662 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135139 DU 0 0.254495 DUDX -382.648 -382.648 759.223 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 163.6017 1226.1528 2832.2407 532.1070 -37.6654 -1680.4026 0.0000 7622.9908 0.0000 10659.0250 0.0000 10659.0250 10659.0250 0.0000 LINE MINIMIZER BRACKET: DX 0.000452835 0.00089856 DU -0.086621 0.341116 DUDX -382.648 0.0282633 759.223 LINE MINIMIZER REDUCING GRADIENT FROM 365.818 TO 0.365818 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 174.1023 1238.5746 2860.6724 533.6589 -37.6389 -1679.9110 0.0000 7623.0081 0.0000 10712.4664 0.0000 10712.4664 10712.4664 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0115751 DU 0 53.4414 DUDX -365.818 -365.818 9602.81 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 163.5659 1226.4663 2832.3055 531.9518 -37.6629 -1680.4407 0.0000 7622.9917 0.0000 10659.1777 0.0000 10659.1777 10659.1777 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115751 DU 0 0.152674 DUDX -365.818 -365.818 629.732 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 163.5605 1226.2441 2832.1929 532.0420 -37.6645 -1680.4188 0.0000 7622.9911 0.0000 10658.9472 0.0000 10658.9472 10658.9472 0.0000 LINE MINIMIZER BRACKET: DX 0.000425381 0.000732129 DU -0.0778214 0.230495 DUDX -365.818 -0.036257 629.732 LINE MINIMIZER REDUCING GRADIENT FROM 362.914 TO 0.362914 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 174.5553 1234.4282 2849.7993 534.8904 -37.6529 -1680.7184 0.0000 7623.0562 0.0000 10698.3581 0.0000 10698.3581 10698.3581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102924 DU 0 39.4109 DUDX -362.914 -362.914 8017.12 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 163.6424 1226.3458 2832.0878 532.1173 -37.6634 -1680.5213 0.0000 7622.9969 0.0000 10659.0055 0.0000 10659.0055 10659.0055 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102924 DU 0 0.05832 DUDX -362.914 -362.914 476.222 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 163.5682 1226.2685 2832.0965 532.0688 -37.6640 -1680.4651 0.0000 7622.9935 0.0000 10658.8664 0.0000 10658.8664 10658.8664 0.0000 LINE MINIMIZER BRACKET: DX 0.000445119 0.000584116 DU -0.0807779 0.139098 DUDX -362.914 0.0245829 476.222 LINE MINIMIZER REDUCING GRADIENT FROM 388.736 TO 0.388736 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 170.7737 1231.7148 2847.5807 533.3916 -37.6640 -1680.1135 0.0000 7623.1379 0.0000 10688.8213 0.0000 10688.8213 10688.8213 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00869399 DU 0 29.9548 DUDX -388.736 -388.736 7285.17 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 163.6331 1226.3427 2832.0240 532.0120 -37.6641 -1680.4935 0.0000 7623.0074 0.0000 10658.8614 0.0000 10658.8614 10658.8614 0.0000 LINE MINIMIZER BRACKET: DX 0.000869399 0.00782459 DU -0.00500871 29.9599 DUDX -388.736 377.2 7285.17 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 163.5829 1226.2931 2832.0148 532.0347 -37.6641 -1680.4813 0.0000 7623.0005 0.0000 10658.7807 0.0000 10658.7807 10658.7807 0.0000 LINE MINIMIZER BRACKET: DX 0.000441239 0.00042816 DU -0.0857924 0.0807837 DUDX -388.736 -0.0439785 377.2 LINE MINIMIZER REDUCING GRADIENT FROM 444.539 TO 0.444539 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 168.5061 1229.2718 2840.7378 533.5533 -37.6395 -1680.7058 0.0000 7623.1987 0.0000 10676.9224 0.0000 10676.9224 10676.9224 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00687221 DU 0 18.1418 DUDX -444.539 -444.539 5731.46 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 163.5997 1226.2522 2831.9570 532.0733 -37.6617 -1680.5534 0.0000 7623.0197 0.0000 10658.6868 0.0000 10658.6868 10658.6868 0.0000 LINE MINIMIZER BRACKET: DX 0.000687221 0.00618499 DU -0.0938832 18.2357 DUDX -444.539 171.305 5731.46 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 163.5844 1226.2560 2831.9524 532.0600 -37.6624 -1680.5345 0.0000 7623.0144 0.0000 10658.6704 0.0000 10658.6704 10658.6704 0.0000 LINE MINIMIZER BRACKET: DX 0.000496059 0.000191162 DU -0.110263 0.0163794 DUDX -444.539 -0.0308022 171.305 LINE MINIMIZER REDUCING GRADIENT FROM 555.02 TO 0.55502 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 165.8577 1230.5402 2837.6602 532.1302 -37.6271 -1680.9885 0.0000 7623.2642 0.0000 10670.8369 0.0000 10670.8369 10670.8369 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0051156 DU 0 12.1665 DUDX -555.02 -555.02 5322.9 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 163.5335 1226.4338 2831.8253 531.9855 -37.6590 -1680.6219 0.0000 7623.0388 0.0000 10658.5361 0.0000 10658.5361 10658.5361 0.0000 LINE MINIMIZER BRACKET: DX 0.00051156 0.00460404 DU -0.134294 12.3008 DUDX -555.02 29.9772 5322.9 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 163.5358 1226.4135 2831.8311 531.9921 -37.6593 -1680.6135 0.0000 7623.0364 0.0000 10658.5360 0.0000 10658.5360 10658.5360 0.0000 LINE MINIMIZER BRACKET: DX 0.000460404 5.1156e-05 DU -0.134345 5.03078e-05 DUDX -555.02 -28.5444 29.9772 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 163.5346 1226.4233 2831.8281 531.9889 -37.6591 -1680.6176 0.0000 7623.0375 0.0000 10658.5357 0.0000 10658.5357 10658.5357 0.0000 LINE MINIMIZER BRACKET: DX 2.47261e-05 2.64299e-05 DU -0.000364533 0.000414841 DUDX -28.5444 -0.258765 29.9772 LINE MINIMIZER REDUCING GRADIENT FROM 672.011 TO 0.672011 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 166.2894 1229.5529 2835.9250 533.1059 -37.6309 -1681.4841 0.0000 7623.3127 0.0000 10669.0708 0.0000 10669.0708 10669.0708 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00409854 DU 0 10.5351 DUDX -672.011 -672.011 5828.03 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 163.5220 1226.5163 2831.6563 532.0369 -37.6563 -1680.7483 0.0000 7623.0655 0.0000 10658.3925 0.0000 10658.3925 10658.3925 0.0000 LINE MINIMIZER BRACKET: DX 0.000424719 0.00367382 DU -0.143195 10.6783 DUDX -672.011 -2.24779 5828.03 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 163.5665 1226.6399 2831.6184 532.0911 -37.6539 -1680.8537 0.0000 7623.0898 0.0000 10658.4982 0.0000 10658.4982 10658.4982 0.0000 LINE MINIMIZER BRACKET: DX 0.000424719 0.000367382 DU -0.143195 0.105692 DUDX -672.011 -2.24779 577.647 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 163.5241 1226.5269 2831.6479 532.0418 -37.6561 -1680.7591 0.0000 7623.0679 0.0000 10658.3935 0.0000 10658.3935 10658.3935 0.0000 LINE MINIMIZER BRACKET: DX 0.000424719 3.67382e-05 DU -0.143195 0.000994403 DUDX -672.011 -2.24779 55.7178 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 163.5222 1226.5174 2831.6554 532.0374 -37.6563 -1680.7494 0.0000 7623.0658 0.0000 10658.3925 0.0000 10658.3925 10658.3925 0.0000 LINE MINIMIZER BRACKET: DX 0.000424719 3.67382e-06 DU -0.143195 2.78988e-05 DUDX -672.011 -2.24779 3.54853 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 163.5220 1226.5165 2831.6562 532.0370 -37.6563 -1680.7484 0.0000 7623.0656 0.0000 10658.3925 0.0000 10658.3925 10658.3925 0.0000 LINE MINIMIZER BRACKET: DX 0.000424719 4.19539e-07 DU -0.143195 1.97326e-05 DUDX -672.011 -2.24779 -1.58587 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 163.5220 1226.5163 2831.6563 532.0369 -37.6563 -1680.7483 0.0000 7623.0655 0.0000 10658.3925 0.0000 10658.3925 10658.3925 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 599.783 TO 0.599783 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 166.9801 1229.8250 2838.9467 531.2668 -37.6376 -1681.4526 0.0000 7623.3477 0.0000 10671.2760 0.0000 10671.2760 10671.2760 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00452346 DU 0 12.8835 DUDX -599.783 -599.783 6315.44 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 163.5562 1226.6406 2831.6190 531.8813 -37.6546 -1680.8592 0.0000 7623.0931 0.0000 10658.2764 0.0000 10658.2764 10658.2764 0.0000 LINE MINIMIZER BRACKET: DX 0.000452346 0.00407111 DU -0.116064 12.9996 DUDX -599.783 86.8674 6315.44 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 163.5480 1226.6224 2831.6144 531.9000 -37.6548 -1680.8457 0.0000 7623.0896 0.0000 10658.2740 0.0000 10658.2740 10658.2740 0.0000 LINE MINIMIZER BRACKET: DX 0.000395141 5.7205e-05 DU -0.118521 0.00245691 DUDX -599.783 -0.0168477 86.8674 LINE MINIMIZER REDUCING GRADIENT FROM 559.33 TO 0.55933 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 166.5321 1228.4424 2836.1288 533.3097 -37.6365 -1681.7473 0.0000 7623.3785 0.0000 10668.4080 0.0000 10668.4080 10668.4080 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00468449 DU 0 10.134 DUDX -559.33 -559.33 4901.26 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 163.5599 1226.6102 2831.5078 531.9713 -37.6530 -1680.9761 0.0000 7623.1187 0.0000 10658.1388 0.0000 10658.1388 10658.1388 0.0000 LINE MINIMIZER BRACKET: DX 0.000481184 0.00420331 DU -0.135162 10.2692 DUDX -559.33 -2.30625 4901.26 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 163.6254 1226.6368 2831.5209 532.0473 -37.6514 -1681.0829 0.0000 7623.1442 0.0000 10658.2402 0.0000 10658.2402 10658.2402 0.0000 LINE MINIMIZER BRACKET: DX 0.000481184 0.000420331 DU -0.135162 0.101418 DUDX -559.33 -2.30625 484.855 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 163.5641 1226.6113 2831.5047 531.9783 -37.6528 -1680.9871 0.0000 7623.1213 0.0000 10658.1397 0.0000 10658.1397 10658.1397 0.0000 LINE MINIMIZER BRACKET: DX 0.000481184 4.20331e-05 DU -0.135162 0.000925987 DUDX -559.33 -2.30625 46.3845 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 163.5603 1226.6103 2831.5075 531.9720 -37.6530 -1680.9772 0.0000 7623.1190 0.0000 10658.1388 0.0000 10658.1388 10658.1388 0.0000 LINE MINIMIZER BRACKET: DX 0.000481184 4.20331e-06 DU -0.135162 1.46612e-05 DUDX -559.33 -2.30625 2.56257 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 163.5600 1226.6102 2831.5078 531.9714 -37.6530 -1680.9763 0.0000 7623.1188 0.0000 10658.1388 0.0000 10658.1388 10658.1388 0.0000 LINE MINIMIZER BRACKET: DX 0.000481184 8.36506e-07 DU -0.135162 2.87829e-05 DUDX -559.33 -2.30625 -1.3373 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 163.5599 1226.6102 2831.5078 531.9713 -37.6530 -1680.9761 0.0000 7623.1187 0.0000 10658.1388 0.0000 10658.1388 10658.1388 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 629.939 TO 0.629939 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 165.4445 1230.0347 2835.7090 532.1294 -37.6281 -1681.6064 0.0000 7623.3892 0.0000 10667.4723 0.0000 10667.4723 10667.4723 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00405721 DU 0 9.33349 DUDX -629.939 -629.939 5246.66 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 163.5010 1226.7925 2831.3818 531.9091 -37.6504 -1681.0802 0.0000 7623.1471 0.0000 10658.0009 0.0000 10658.0009 10658.0009 0.0000 LINE MINIMIZER BRACKET: DX 0.000436081 0.00362112 DU -0.137925 9.47141 DUDX -629.939 -2.48667 5246.66 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 163.4998 1226.9778 2831.3822 531.8719 -37.6483 -1681.1600 0.0000 7623.1709 0.0000 10658.0944 0.0000 10658.0944 10658.0944 0.0000 LINE MINIMIZER BRACKET: DX 0.000436081 0.000362112 DU -0.137925 0.0935396 DUDX -629.939 -2.48667 519.157 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 163.4989 1226.8096 2831.3775 531.9048 -37.6502 -1681.0884 0.0000 7623.1495 0.0000 10658.0018 0.0000 10658.0018 10658.0018 0.0000 LINE MINIMIZER BRACKET: DX 0.000436081 3.62112e-05 DU -0.137925 0.000886259 DUDX -629.939 -2.48667 49.6514 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 163.5008 1226.7942 2831.3813 531.9086 -37.6504 -1681.0810 0.0000 7623.1474 0.0000 10658.0009 0.0000 10658.0009 10658.0009 0.0000 LINE MINIMIZER BRACKET: DX 0.000436081 3.62112e-06 DU -0.137925 1.0831e-05 DUDX -629.939 -2.48667 2.72689 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 163.5009 1226.7929 2831.3817 531.9090 -37.6504 -1681.0804 0.0000 7623.1472 0.0000 10658.0009 0.0000 10658.0009 10658.0009 0.0000 LINE MINIMIZER BRACKET: DX 0.000436081 8.21922e-07 DU -0.137925 3.02042e-05 DUDX -629.939 -2.48667 -1.30332 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 163.5010 1226.7925 2831.3818 531.9091 -37.6504 -1681.0802 0.0000 7623.1471 0.0000 10658.0009 0.0000 10658.0009 10658.0009 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 594.939 TO 0.594939 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 165.7055 1230.1335 2836.2177 532.6843 -37.6148 -1682.1847 0.0000 7623.4015 0.0000 10668.3431 0.0000 10668.3431 10668.3431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00429292 DU 0 10.3422 DUDX -594.939 -594.939 5429.91 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 163.4568 1226.9451 2831.2630 531.9084 -37.6470 -1681.2244 0.0000 7623.1720 0.0000 10657.8739 0.0000 10657.8739 10657.8739 0.0000 LINE MINIMIZER BRACKET: DX 0.000429292 0.00386363 DU -0.126995 10.4692 DUDX -594.939 3.37387 5429.91 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 163.4586 1226.9280 2831.2689 531.9077 -37.6473 -1681.2103 0.0000 7623.1695 0.0000 10657.8750 0.0000 10657.8750 10657.8750 0.0000 LINE MINIMIZER BRACKET: DX 4.29292e-05 0.00386363 DU -0.00112783 10.4692 DUDX -56.4909 3.37387 5429.91 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 163.4569 1226.9434 2831.2635 531.9083 -37.6470 -1681.2230 0.0000 7623.1717 0.0000 10657.8739 0.0000 10657.8739 10657.8739 0.0000 LINE MINIMIZER BRACKET: DX 3.86363e-05 4.29292e-06 DU -0.00113024 2.41497e-06 DUDX -56.4909 -2.61294 3.37387 LINE MINIMIZER REDUCING GRADIENT FROM 592.912 TO 0.592912 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 166.2407 1230.0123 2836.4940 531.2525 -37.6274 -1681.9448 0.0000 7623.4253 0.0000 10667.8527 0.0000 10667.8527 10667.8527 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00439983 DU 0 9.97882 DUDX -592.912 -592.912 5149.38 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 163.4424 1227.0667 2831.2360 531.7755 -37.6451 -1681.3348 0.0000 7623.1973 0.0000 10657.7379 0.0000 10657.7379 10657.7379 0.0000 LINE MINIMIZER BRACKET: DX 0.000455924 0.00394391 DU -0.135946 10.1148 DUDX -592.912 -3.22953 5149.38 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 163.4859 1227.2096 2831.3177 531.6727 -37.6434 -1681.4247 0.0000 7623.2196 0.0000 10657.8374 0.0000 10657.8374 10657.8374 0.0000 LINE MINIMIZER BRACKET: DX 0.000455924 0.000394391 DU -0.135946 0.0994667 DUDX -592.912 -3.22953 507.72 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 163.4444 1227.0794 2831.2397 531.7647 -37.6449 -1681.3441 0.0000 7623.1995 0.0000 10657.7388 0.0000 10657.7388 10657.7388 0.0000 LINE MINIMIZER BRACKET: DX 0.000455924 3.94391e-05 DU -0.135946 0.000889032 DUDX -592.912 -3.22953 47.8288 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 163.4426 1227.0679 2831.2363 531.7744 -37.6451 -1681.3358 0.0000 7623.1975 0.0000 10657.7379 0.0000 10657.7379 10657.7379 0.0000 LINE MINIMIZER BRACKET: DX 0.000455924 3.94391e-06 DU -0.135946 1.0766e-05 DUDX -592.912 -3.22953 1.87595 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 163.4425 1227.0670 2831.2361 531.7752 -37.6451 -1681.3351 0.0000 7623.1974 0.0000 10657.7379 0.0000 10657.7379 10657.7379 0.0000 LINE MINIMIZER BRACKET: DX 0.000455924 1.06866e-06 DU -0.135946 9.57338e-06 DUDX -592.912 -3.22953 -1.84614 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 163.4424 1227.0667 2831.2360 531.7755 -37.6451 -1681.3348 0.0000 7623.1973 0.0000 10657.7379 0.0000 10657.7379 10657.7379 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 611.137 TO 0.611137 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 166.3536 1228.8700 2836.3915 532.9659 -37.6329 -1682.1992 0.0000 7623.4374 0.0000 10668.1864 0.0000 10668.1864 10668.1864 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00432252 DU 0 10.4485 DUDX -611.137 -611.137 5462.31 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 163.4657 1227.0573 2831.1315 531.8315 -37.6440 -1681.4588 0.0000 7623.2208 0.0000 10657.6041 0.0000 10657.6041 10657.6041 0.0000 LINE MINIMIZER BRACKET: DX 0.000436154 0.00388637 DU -0.133846 10.5823 DUDX -611.137 -2.46567 5462.31 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 163.5373 1227.0852 2831.1560 531.8935 -37.6430 -1681.5622 0.0000 7623.2419 0.0000 10657.7086 0.0000 10657.7086 10657.7086 0.0000 LINE MINIMIZER BRACKET: DX 0.000436154 0.000388637 DU -0.133846 0.104551 DUDX -611.137 -2.46567 540.518 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 163.4707 1227.0586 2831.1290 531.8372 -37.6439 -1681.4694 0.0000 7623.2229 0.0000 10657.6051 0.0000 10657.6051 10657.6051 0.0000 LINE MINIMIZER BRACKET: DX 0.000436154 3.88637e-05 DU -0.133846 0.000991436 DUDX -611.137 -2.46567 51.8053 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 163.4662 1227.0574 2831.1312 531.8321 -37.6440 -1681.4598 0.0000 7623.2210 0.0000 10657.6041 0.0000 10657.6041 10657.6041 0.0000 LINE MINIMIZER BRACKET: DX 0.000436154 3.88637e-06 DU -0.133846 2.17557e-05 DUDX -611.137 -2.46567 2.96116 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 163.4658 1227.0573 2831.1315 531.8316 -37.6440 -1681.4589 0.0000 7623.2208 0.0000 10657.6041 0.0000 10657.6041 10657.6041 0.0000 LINE MINIMIZER BRACKET: DX 5.94182e-07 3.29219e-06 DU -2.50248e-06 2.42581e-05 DUDX -2.46567 -1.63597 2.96116 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 163.4658 1227.0573 2831.1315 531.8316 -37.6440 -1681.4590 0.0000 7623.2209 0.0000 10657.6041 0.0000 10657.6041 10657.6041 0.0000 LINE MINIMIZER BRACKET: DX 5.94182e-07 3.29219e-07 DU -2.50248e-06 7.04521e-06 DUDX -2.46567 -1.63597 -1.17626 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 163.4658 1227.0573 2831.1315 531.8316 -37.6440 -1681.4589 0.0000 7623.2208 0.0000 10657.6041 0.0000 10657.6041 10657.6041 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 638.63 TO 0.63863 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 166.0173 1229.8613 2834.6704 531.7414 -37.6246 -1681.9645 0.0000 7623.4417 0.0000 10666.1430 0.0000 10666.1430 10666.1430 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00401181 DU 0 8.5389 DUDX -638.63 -638.63 4903.32 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 163.4831 1227.1784 2830.9856 531.7604 -37.6419 -1681.5551 0.0000 7623.2456 0.0000 10657.4560 0.0000 10657.4560 10657.4560 0.0000 LINE MINIMIZER BRACKET: DX 0.000462957 0.00354886 DU -0.148049 8.68695 DUDX -638.63 -1.02176 4903.32 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 163.5452 1227.3070 2830.9713 531.7166 -37.6403 -1681.6221 0.0000 7623.2647 0.0000 10657.5424 0.0000 10657.5424 10657.5424 0.0000 LINE MINIMIZER BRACKET: DX 0.000462957 0.000354886 DU -0.148049 0.0863917 DUDX -638.63 -1.02176 487.91 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 163.4874 1227.1899 2830.9803 531.7556 -37.6417 -1681.5620 0.0000 7623.2475 0.0000 10657.4569 0.0000 10657.4569 10657.4569 0.0000 LINE MINIMIZER BRACKET: DX 0.000462957 3.54886e-05 DU -0.148049 0.000836263 DUDX -638.63 -1.02176 47.8637 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 163.4835 1227.1795 2830.9850 531.7599 -37.6419 -1681.5558 0.0000 7623.2458 0.0000 10657.4560 0.0000 10657.4560 10657.4560 0.0000 LINE MINIMIZER BRACKET: DX 0.000462957 3.54886e-06 DU -0.148049 1.20327e-05 DUDX -638.63 -1.02176 3.86672 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 163.4831 1227.1785 2830.9855 531.7603 -37.6419 -1681.5552 0.0000 7623.2456 0.0000 10657.4560 0.0000 10657.4560 10657.4560 0.0000 LINE MINIMIZER BRACKET: DX 4.10902e-07 3.13796e-06 DU -1.49635e-05 2.69962e-05 DUDX -1.02176 -0.45575 3.86672 LINE MINIMIZER REDUCING GRADIENT FROM 721.712 TO 0.721712 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 165.2718 1229.5679 2834.8960 531.7940 -37.6258 -1682.4038 0.0000 7623.4611 0.0000 10664.9611 0.0000 10664.9611 10664.9611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00339335 DU 0 7.50506 DUDX -721.712 -721.712 5149.83 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 163.4751 1227.2856 2830.9114 531.6979 -37.6400 -1681.6960 0.0000 7623.2713 0.0000 10657.3053 0.0000 10657.3053 10657.3053 0.0000 LINE MINIMIZER BRACKET: DX 0.000417436 0.00297591 DU -0.150708 7.65577 DUDX -721.712 -0.416502 5149.83 LINE MINIMIZER REDUCING GRADIENT FROM 631.486 TO 0.631486 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 165.4842 1230.1602 2834.7904 530.3006 -37.6348 -1681.8668 0.0000 7623.5263 0.0000 10664.7601 0.0000 10664.7601 10664.7601 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371343 DU 0 7.45475 DUDX -631.486 -631.486 4654.33 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 163.4646 1227.4415 2830.8774 531.4694 -37.6396 -1681.7496 0.0000 7623.3011 0.0000 10657.1648 0.0000 10657.1648 10657.1648 0.0000 LINE MINIMIZER BRACKET: DX 0.000444294 0.00326914 DU -0.140544 7.59529 DUDX -631.486 -1.15003 4654.33 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 163.5003 1227.5888 2830.9385 531.3118 -37.6392 -1681.7833 0.0000 7623.3232 0.0000 10657.2402 0.0000 10657.2402 10657.2402 0.0000 LINE MINIMIZER BRACKET: DX 0.000444294 0.000326914 DU -0.140544 0.0754482 DUDX -631.486 -1.15003 462.872 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 163.4665 1227.4550 2830.8802 531.4532 -37.6395 -1681.7532 0.0000 7623.3033 0.0000 10657.1655 0.0000 10657.1655 10657.1655 0.0000 LINE MINIMIZER BRACKET: DX 0.000444294 3.26914e-05 DU -0.140544 0.000718764 DUDX -631.486 -1.15003 45.2429 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 163.4647 1227.4428 2830.8776 531.4677 -37.6395 -1681.7500 0.0000 7623.3014 0.0000 10657.1648 0.0000 10657.1648 10657.1648 0.0000 LINE MINIMIZER BRACKET: DX 0.000444294 3.26914e-06 DU -0.140544 1.5751e-05 DUDX -631.486 -1.15003 3.48917 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 163.4646 1227.4416 2830.8774 531.4692 -37.6396 -1681.7496 0.0000 7623.3011 0.0000 10657.1648 0.0000 10657.1648 10657.1648 0.0000 LINE MINIMIZER BRACKET: DX 3.26914e-07 2.94222e-06 DU -1.47817e-05 3.05327e-05 DUDX -1.15003 -0.686134 3.48917 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 163.4646 1227.4417 2830.8774 531.4691 -37.6396 -1681.7497 0.0000 7623.3012 0.0000 10657.1648 0.0000 10657.1648 10657.1648 0.0000 LINE MINIMIZER BRACKET: DX 3.26914e-07 2.94222e-07 DU -1.47817e-05 2.11225e-05 DUDX -1.15003 -0.686134 -0.268586 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 163.4646 1227.4416 2830.8774 531.4692 -37.6396 -1681.7496 0.0000 7623.3011 0.0000 10657.1648 0.0000 10657.1648 10657.1648 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 609.877 TO 0.609877 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 166.2861 1228.3878 2835.2598 533.0194 -37.6272 -1682.5929 0.0000 7623.5613 0.0000 10666.2943 0.0000 10666.2943 10666.2943 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00369721 DU 0 9.12956 DUDX -609.877 -609.877 5558.72 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 163.5105 1227.3691 2830.7856 531.5601 -37.6384 -1681.8607 0.0000 7623.3266 0.0000 10657.0529 0.0000 10657.0529 10657.0529 0.0000 LINE MINIMIZER BRACKET: DX 0.000369721 0.00332749 DU -0.1119 9.24146 DUDX -609.877 4.54004 5558.72 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 163.5036 1227.3747 2830.7895 531.5504 -37.6385 -1681.8498 0.0000 7623.3240 0.0000 10657.0538 0.0000 10657.0538 10657.0538 0.0000 LINE MINIMIZER BRACKET: DX 3.69721e-05 0.00332749 DU -0.000965274 9.24146 DUDX -56.9186 4.54004 5558.72 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 163.5098 1227.3697 2830.7859 531.5591 -37.6384 -1681.8596 0.0000 7623.3263 0.0000 10657.0528 0.0000 10657.0528 10657.0528 0.0000 LINE MINIMIZER BRACKET: DX 3.32749e-05 3.69721e-06 DU -0.000974075 8.8006e-06 DUDX -56.9186 -1.60599 4.54004 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 163.5099 1227.3695 2830.7859 531.5593 -37.6384 -1681.8598 0.0000 7623.3264 0.0000 10657.0529 0.0000 10657.0529 10657.0529 0.0000 LINE MINIMIZER BRACKET: DX 3.32749e-05 7.44755e-07 DU -0.000974075 2.37934e-05 DUDX -56.9186 -1.60599 -0.367963 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 163.5098 1227.3697 2830.7859 531.5591 -37.6384 -1681.8596 0.0000 7623.3263 0.0000 10657.0528 0.0000 10657.0528 10657.0528 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 447.176 TO 0.447176 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 166.9340 1229.5330 2835.8118 530.6347 -37.6298 -1682.1617 0.0000 7623.6166 0.0000 10666.7386 0.0000 10666.7386 10666.7386 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00481433 DU 0 9.68573 DUDX -447.176 -447.176 4478.35 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 163.5681 1227.4087 2830.7681 531.4060 -37.6377 -1681.9123 0.0000 7623.3548 0.0000 10656.9557 0.0000 10656.9557 10656.9557 0.0000 LINE MINIMIZER BRACKET: DX 0.000481433 0.0043329 DU -0.097154 9.78289 DUDX -447.176 43.6075 4478.35 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 163.5595 1227.4030 2830.7647 531.4207 -37.6378 -1681.9073 0.0000 7623.3519 0.0000 10656.9548 0.0000 10656.9548 10656.9548 0.0000 LINE MINIMIZER BRACKET: DX 0.00043329 4.81433e-05 DU -0.0980838 0.000929735 DUDX -447.176 -5.48282 43.6075 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 163.5604 1227.4036 2830.7650 531.4191 -37.6378 -1681.9078 0.0000 7623.3523 0.0000 10656.9548 0.0000 10656.9548 10656.9548 0.0000 LINE MINIMIZER BRACKET: DX 5.32294e-06 4.28204e-05 DU -1.30655e-06 0.000931042 DUDX -5.48282 -0.0553015 43.6075 LINE MINIMIZER REDUCING GRADIENT FROM 439.76 TO 0.43976 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 166.9805 1227.5977 2835.9908 533.7030 -37.6421 -1683.2286 0.0000 7623.6218 0.0000 10667.0232 0.0000 10667.0232 10667.0232 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00468729 DU 0 10.0684 DUDX -439.76 -439.76 4739.11 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 163.6204 1227.2446 2830.7350 531.5903 -37.6383 -1682.0609 0.0000 7623.3787 0.0000 10656.8699 0.0000 10656.8699 10656.8699 0.0000 LINE MINIMIZER BRACKET: DX 0.000468729 0.00421857 DU -0.0848916 10.1533 DUDX -439.76 77.4632 4739.11 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 163.6075 1227.2659 2830.7317 531.5639 -37.6382 -1682.0383 0.0000 7623.3747 0.0000 10656.8671 0.0000 10656.8671 10656.8671 0.0000 LINE MINIMIZER BRACKET: DX 0.000398519 7.02108e-05 DU -0.0876297 0.00273812 DUDX -439.76 -0.0133332 77.4632 LINE MINIMIZER REDUCING GRADIENT FROM 379.589 TO 0.379589 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 165.5282 1231.1664 2835.3156 529.8144 -37.6518 -1682.7651 0.0000 7623.6448 0.0000 10665.0525 0.0000 10665.0525 10665.0525 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00522193 DU 0 8.18536 DUDX -379.589 -379.589 3516.68 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 163.5628 1227.4974 2830.7393 531.3399 -37.6397 -1682.1305 0.0000 7623.4012 0.0000 10656.7706 0.0000 10656.7706 10656.7706 0.0000 LINE MINIMIZER BRACKET: DX 0.000522193 0.00469974 DU -0.0965765 8.28194 DUDX -379.589 9.66848 3516.68 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 163.5649 1227.4727 2830.7341 531.3618 -37.6395 -1682.1215 0.0000 7623.3986 0.0000 10656.7711 0.0000 10656.7711 10656.7711 0.0000 LINE MINIMIZER BRACKET: DX 5.22193e-05 0.00469974 DU -0.000509126 8.28194 DUDX -29.2567 9.66848 3516.68 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 163.5633 1227.4912 2830.7379 531.3454 -37.6396 -1682.1282 0.0000 7623.4006 0.0000 10656.7705 0.0000 10656.7705 10656.7705 0.0000 LINE MINIMIZER BRACKET: DX 3.92191e-05 1.30002e-05 DU -0.000588983 7.98575e-05 DUDX -29.2567 -0.0220643 9.66848 LINE MINIMIZER REDUCING GRADIENT FROM 470.456 TO 0.470456 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 165.4928 1228.7405 2834.8672 531.8345 -37.6449 -1683.4121 0.0000 7623.6626 0.0000 10663.5405 0.0000 10663.5405 10663.5405 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00411422 DU 0 6.77006 DUDX -470.456 -470.456 3761.47 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 163.5725 1227.4803 2830.7625 531.3501 -37.6403 -1682.2912 0.0000 7623.4292 0.0000 10656.6630 0.0000 10656.6630 10656.6630 0.0000 LINE MINIMIZER BRACKET: DX 0.000457367 0.00365685 DU -0.107488 6.87755 DUDX -470.456 0.284703 3761.47 LINE MINIMIZER REDUCING GRADIENT FROM 544.003 TO 0.544003 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 165.8517 1227.5947 2833.7216 532.2989 -37.6467 -1683.2894 0.0000 7623.7096 0.0000 10662.2403 0.0000 10662.2403 10662.2403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00351109 DU 0 5.5773 DUDX -544.003 -544.003 3723.11 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 163.6790 1227.3533 2830.7092 531.4171 -37.6413 -1682.4405 0.0000 7623.4643 0.0000 10656.5412 0.0000 10656.5412 10656.5412 0.0000 LINE MINIMIZER BRACKET: DX 0.000447845 0.00306325 DU -0.121814 5.69912 DUDX -544.003 -0.0291756 3723.11 LINE MINIMIZER REDUCING GRADIENT FROM 627.709 TO 0.627709 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 166.0151 1227.6896 2832.3734 532.6712 -37.6391 -1683.7427 0.0000 7623.7477 0.0000 10661.1151 0.0000 10661.1151 10661.1151 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303606 DU 0 4.57391 DUDX -627.709 -627.709 3648.87 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 163.8209 1227.2648 2830.5555 531.5515 -37.6411 -1682.6561 0.0000 7623.5053 0.0000 10656.4007 0.0000 10656.4007 10656.4007 0.0000 LINE MINIMIZER BRACKET: DX 0.000446475 0.00258959 DU -0.140447 4.71436 DUDX -627.709 -1.31406 3648.87 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 163.9348 1227.2352 2830.5292 531.6374 -37.6410 -1682.7773 0.0000 7623.5291 0.0000 10656.4474 0.0000 10656.4474 10656.4474 0.0000 LINE MINIMIZER BRACKET: DX 0.000446475 0.000258959 DU -0.140447 0.0466947 DUDX -627.709 -1.31406 362.21 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 163.8312 1227.2611 2830.5508 531.5598 -37.6411 -1682.6684 0.0000 7623.5077 0.0000 10656.4012 0.0000 10656.4012 10656.4012 0.0000 LINE MINIMIZER BRACKET: DX 0.000446475 2.58959e-05 DU -0.140447 0.000432447 DUDX -627.709 -1.31406 35.0301 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 163.8219 1227.2644 2830.5550 531.5523 -37.6411 -1682.6573 0.0000 7623.5055 0.0000 10656.4007 0.0000 10656.4007 10656.4007 0.0000 LINE MINIMIZER BRACKET: DX 2.58959e-06 2.33063e-05 DU -4.47528e-06 0.000436922 DUDX -1.31406 2.32029 35.0301 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 163.8216 1227.2645 2830.5551 531.5521 -37.6411 -1682.6570 0.0000 7623.5055 0.0000 10656.4007 0.0000 10656.4007 10656.4007 0.0000 LINE MINIMIZER BRACKET: DX 1.84751e-06 7.42082e-07 DU -5.51987e-06 1.04459e-06 DUDX -1.31406 1.27882 2.32029 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 163.8215 1227.2646 2830.5552 531.5520 -37.6411 -1682.6569 0.0000 7623.5054 0.0000 10656.4007 0.0000 10656.4007 10656.4007 0.0000 LINE MINIMIZER BRACKET: DX 1.57063e-06 2.76878e-07 DU -1.80624e-05 1.25425e-05 DUDX -1.31406 0.890242 1.27882 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 163.8214 1227.2646 2830.5552 531.5520 -37.6411 -1682.6568 0.0000 7623.5054 0.0000 10656.4007 0.0000 10656.4007 10656.4007 0.0000 LINE MINIMIZER BRACKET: DX 1.41357e-06 1.57063e-07 DU -2.09286e-05 2.86626e-06 DUDX -1.31406 0.669804 0.890242 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 163.8214 1227.2646 2830.5552 531.5519 -37.6411 -1682.6567 0.0000 7623.5054 0.0000 10656.4007 0.0000 10656.4007 10656.4007 0.0000 LINE MINIMIZER BRACKET: DX 1.41357e-07 1.57063e-07 DU -2.13128e-06 2.86626e-06 DUDX 0.471407 0.669804 0.890242 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 163.8214 1227.2646 2830.5552 531.5520 -37.6411 -1682.6568 0.0000 7623.5054 0.0000 10656.4007 0.0000 10656.4007 10656.4007 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 619.449 TO 0.619449 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 165.6883 1228.1137 2833.7327 531.6673 -37.6456 -1683.9545 0.0000 7623.7899 0.0000 10661.3919 0.0000 10661.3919 10661.3919 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00309038 DU 0 4.99124 DUDX -619.449 -619.449 3861.34 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 163.8770 1227.2480 2830.5814 531.5186 -37.6419 -1682.8598 0.0000 7623.5442 0.0000 10656.2676 0.0000 10656.2676 10656.2676 0.0000 LINE MINIMIZER BRACKET: DX 0.00042835 0.00266203 DU -0.133114 5.12435 DUDX -619.449 -2.01723 3861.34 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 163.9441 1227.2594 2830.6648 531.5059 -37.6423 -1682.9821 0.0000 7623.5683 0.0000 10656.3182 0.0000 10656.3182 10656.3182 0.0000 LINE MINIMIZER BRACKET: DX 0.00042835 0.000266203 DU -0.133114 0.0505728 DUDX -619.449 -2.01723 382.086 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 163.8826 1227.2484 2830.5874 531.5171 -37.6419 -1682.8721 0.0000 7623.5466 0.0000 10656.2681 0.0000 10656.2681 10656.2681 0.0000 LINE MINIMIZER BRACKET: DX 0.00042835 2.66203e-05 DU -0.133114 0.000470377 DUDX -619.449 -2.01723 36.3782 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 163.8775 1227.2481 2830.5820 531.5185 -37.6419 -1682.8610 0.0000 7623.5444 0.0000 10656.2676 0.0000 10656.2676 10656.2676 0.0000 LINE MINIMIZER BRACKET: DX 0.00042835 2.66203e-06 DU -0.133114 9.00377e-06 DUDX -619.449 -2.01723 1.82218 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 163.8771 1227.2480 2830.5815 531.5186 -37.6419 -1682.8600 0.0000 7623.5442 0.0000 10656.2676 0.0000 10656.2676 10656.2676 0.0000 LINE MINIMIZER BRACKET: DX 0.00042835 4.97259e-07 DU -0.133114 1.35794e-05 DUDX -619.449 -2.01723 -1.30004 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 163.8770 1227.2480 2830.5814 531.5186 -37.6419 -1682.8598 0.0000 7623.5442 0.0000 10656.2676 0.0000 10656.2676 10656.2676 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 577.954 TO 0.577954 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 165.1503 1229.3833 2833.6774 531.1409 -37.6570 -1683.9141 0.0000 7623.8419 0.0000 10661.6226 0.0000 10661.6226 10661.6226 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00337342 DU 0 5.355 DUDX -577.954 -577.954 3764.57 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 163.8527 1227.4013 2830.5454 531.4216 -37.6440 -1683.0231 0.0000 7623.5832 0.0000 10656.1370 0.0000 10656.1370 10656.1370 0.0000 LINE MINIMIZER BRACKET: DX 0.000450196 0.00292322 DU -0.130542 5.48554 DUDX -577.954 -1.94757 3764.57 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 163.8688 1227.5224 2830.5959 531.3662 -37.6454 -1683.1254 0.0000 7623.6087 0.0000 10656.1912 0.0000 10656.1912 10656.1912 0.0000 LINE MINIMIZER BRACKET: DX 0.000450196 0.000292322 DU -0.130542 0.0541464 DUDX -577.954 -1.94757 372.448 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 163.8532 1227.4126 2830.5478 531.4158 -37.6442 -1683.0334 0.0000 7623.5857 0.0000 10656.1375 0.0000 10656.1375 10656.1375 0.0000 LINE MINIMIZER BRACKET: DX 0.000450196 2.92322e-05 DU -0.130542 0.000438574 DUDX -577.954 -1.94757 35.477 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 163.8528 1227.4024 2830.5456 531.4210 -37.6441 -1683.0241 0.0000 7623.5834 0.0000 10656.1370 0.0000 10656.1370 10656.1370 0.0000 LINE MINIMIZER BRACKET: DX 2.92322e-06 2.6309e-05 DU -2.24864e-05 0.00046106 DUDX -1.94757 1.79476 35.477 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 163.8528 1227.4023 2830.5456 531.4210 -37.6441 -1683.0240 0.0000 7623.5834 0.0000 10656.1370 0.0000 10656.1370 10656.1370 0.0000 LINE MINIMIZER BRACKET: DX 2.92322e-07 2.6309e-05 DU -1.49246e-05 0.00046106 DUDX 1.42051 1.79476 35.477 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 163.8528 1227.4024 2830.5456 531.4210 -37.6441 -1683.0241 0.0000 7623.5834 0.0000 10656.1370 0.0000 10656.1370 10656.1370 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 684.746 TO 0.684746 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 165.2614 1227.9485 2832.8045 532.2628 -37.6505 -1684.3405 0.0000 7623.8807 0.0000 10660.1669 0.0000 10660.1669 10660.1669 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00276858 DU 0 4.02985 DUDX -684.746 -684.746 3604.43 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 163.8768 1227.3389 2830.5326 531.5111 -37.6453 -1683.2592 0.0000 7623.6302 0.0000 10655.9851 0.0000 10655.9851 10655.9851 0.0000 LINE MINIMIZER BRACKET: DX 0.000442872 0.0023257 DU -0.151879 4.18173 DUDX -684.746 -1.24643 3604.43 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 163.9200 1227.3284 2830.5829 531.5652 -37.6459 -1683.3789 0.0000 7623.6549 0.0000 10656.0266 0.0000 10656.0266 10656.0266 0.0000 LINE MINIMIZER BRACKET: DX 0.000442872 0.00023257 DU -0.151879 0.0414515 DUDX -684.746 -1.24643 357.8 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 163.8802 1227.3371 2830.5359 531.5163 -37.6453 -1683.2713 0.0000 7623.6326 0.0000 10655.9855 0.0000 10655.9855 10655.9855 0.0000 LINE MINIMIZER BRACKET: DX 0.000442872 2.3257e-05 DU -0.151879 0.000372679 DUDX -684.746 -1.24643 34.6527 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 163.8771 1227.3387 2830.5329 531.5116 -37.6453 -1683.2604 0.0000 7623.6304 0.0000 10655.9851 0.0000 10655.9851 10655.9851 0.0000 LINE MINIMIZER BRACKET: DX 2.3257e-06 2.09313e-05 DU -9.04098e-06 0.00038172 DUDX -1.24643 2.34343 34.6527 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 163.8771 1227.3387 2830.5328 531.5115 -37.6453 -1683.2602 0.0000 7623.6304 0.0000 10655.9851 0.0000 10655.9851 10655.9851 0.0000 LINE MINIMIZER BRACKET: DX 1.88835e-06 4.3735e-07 DU -9.98894e-06 9.47955e-07 DUDX -1.24643 1.66837 2.34343 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 163.8771 1227.3387 2830.5328 531.5115 -37.6453 -1683.2600 0.0000 7623.6304 0.0000 10655.9851 0.0000 10655.9851 10655.9851 0.0000 LINE MINIMIZER BRACKET: DX 1.66197e-06 2.26387e-07 DU -2.11151e-05 1.11261e-05 DUDX -1.24643 1.31892 1.66837 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 163.8770 1227.3387 2830.5328 531.5114 -37.6453 -1683.2599 0.0000 7623.6303 0.0000 10655.9851 0.0000 10655.9851 10655.9851 0.0000 LINE MINIMIZER BRACKET: DX 1.49577e-06 1.66197e-07 DU -2.71382e-05 6.02307e-06 DUDX -1.24643 1.06237 1.31892 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 163.8770 1227.3388 2830.5328 531.5114 -37.6453 -1683.2599 0.0000 7623.6303 0.0000 10655.9851 0.0000 10655.9851 10655.9851 0.0000 LINE MINIMIZER BRACKET: DX 1.49577e-07 1.66197e-07 DU -2.9305e-06 6.02307e-06 DUDX 0.831506 1.06237 1.31892 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 163.8770 1227.3387 2830.5328 531.5114 -37.6453 -1683.2599 0.0000 7623.6303 0.0000 10655.9851 0.0000 10655.9851 10655.9851 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 630.126 TO 0.630126 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 165.5041 1228.8827 2833.7795 530.6122 -37.6539 -1684.0301 0.0000 7623.9331 0.0000 10661.0275 0.0000 10661.0275 10661.0275 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00289545 DU 0 5.04236 DUDX -630.126 -630.126 4121.1 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 163.9257 1227.4075 2830.5439 531.3447 -37.6465 -1683.3814 0.0000 7623.6699 0.0000 10655.8637 0.0000 10655.8637 10655.8637 0.0000 LINE MINIMIZER BRACKET: DX 0.000384655 0.00251079 DU -0.121388 5.16374 DUDX -630.126 -1.04313 4121.1 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 163.9851 1227.4749 2830.6205 531.2436 -37.6474 -1683.4575 0.0000 7623.6959 0.0000 10655.9150 0.0000 10655.9150 10655.9150 0.0000 LINE MINIMIZER BRACKET: DX 0.000384655 0.000251079 DU -0.121388 0.0513111 DUDX -630.126 -1.04313 409.698 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 163.9306 1227.4135 2830.5491 531.3343 -37.6466 -1683.3891 0.0000 7623.6725 0.0000 10655.8642 0.0000 10655.8642 10655.8642 0.0000 LINE MINIMIZER BRACKET: DX 0.000384655 2.51079e-05 DU -0.121388 0.000495187 DUDX -630.126 -1.04313 40.0253 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 163.9262 1227.4081 2830.5444 531.3436 -37.6465 -1683.3822 0.0000 7623.6702 0.0000 10655.8637 0.0000 10655.8637 10655.8637 0.0000 LINE MINIMIZER BRACKET: DX 0.000384655 2.51079e-06 DU -0.121388 3.82469e-06 DUDX -630.126 -1.04313 3.06366 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 163.9258 1227.4077 2830.5440 531.3444 -37.6465 -1683.3816 0.0000 7623.6700 0.0000 10655.8638 0.0000 10655.8638 10655.8638 0.0000 LINE MINIMIZER BRACKET: DX 0.000384655 5.10259e-07 DU -0.121388 2.40947e-05 DUDX -630.126 -1.04313 -0.208516 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 163.9257 1227.4075 2830.5439 531.3447 -37.6465 -1683.3814 0.0000 7623.6699 0.0000 10655.8637 0.0000 10655.8637 10655.8637 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 550.016 TO 0.550016 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 166.3500 1226.8871 2832.9964 533.1826 -37.6535 -1684.4526 0.0000 7623.9418 0.0000 10661.2517 0.0000 10661.2517 10661.2517 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00318083 DU 0 5.38801 DUDX -550.016 -550.016 3941.5 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 164.0229 1227.2165 2830.4640 531.5273 -37.6475 -1683.5293 0.0000 7623.7027 0.0000 10655.7565 0.0000 10655.7565 10655.7565 0.0000 LINE MINIMIZER BRACKET: DX 0.000389835 0.002791 DU -0.107221 5.49523 DUDX -550.016 -0.174863 3941.5 LINE MINIMIZER REDUCING GRADIENT FROM 461.903 TO 0.461903 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 165.9082 1229.2396 2833.4138 530.7681 -37.6458 -1684.0421 0.0000 7623.9675 0.0000 10661.6092 0.0000 10661.6092 10661.6092 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00358887 DU 0 5.85271 DUDX -461.903 -461.903 3728.51 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 164.0485 1227.3189 2830.4137 531.3995 -37.6474 -1683.5997 0.0000 7623.7314 0.0000 10655.6649 0.0000 10655.6649 10655.6649 0.0000 LINE MINIMIZER BRACKET: DX 0.00039607 0.0031928 DU -0.0915732 5.94428 DUDX -461.903 -0.480975 3728.51 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 164.1020 1227.4234 2830.4410 531.3044 -37.6473 -1683.6540 0.0000 7623.7546 0.0000 10655.7242 0.0000 10655.7242 10655.7242 0.0000 LINE MINIMIZER BRACKET: DX 0.00039607 0.00031928 DU -0.0915732 0.0592216 DUDX -461.903 -0.480975 371.502 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 164.0525 1227.3285 2830.4137 531.3897 -37.6474 -1683.6052 0.0000 7623.7337 0.0000 10655.6655 0.0000 10655.6655 10655.6655 0.0000 LINE MINIMIZER BRACKET: DX 0.00039607 3.1928e-05 DU -0.0915732 0.000582364 DUDX -461.903 -0.480975 36.7154 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 164.0489 1227.3199 2830.4137 531.3985 -37.6474 -1683.6003 0.0000 7623.7316 0.0000 10655.6650 0.0000 10655.6650 10655.6650 0.0000 LINE MINIMIZER BRACKET: DX 0.00039607 3.1928e-06 DU -0.0915732 2.27932e-05 DUDX -461.903 -0.480975 3.23865 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 164.0485 1227.3190 2830.4137 531.3994 -37.6474 -1683.5998 0.0000 7623.7314 0.0000 10655.6649 0.0000 10655.6649 10655.6649 0.0000 LINE MINIMIZER BRACKET: DX 0.00039607 3.1928e-07 DU -0.0915732 1.53817e-07 DUDX -461.903 -0.480975 -0.10901 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 164.0485 1227.3189 2830.4137 531.3995 -37.6474 -1683.5997 0.0000 7623.7314 0.0000 10655.6649 0.0000 10655.6649 10655.6649 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 405.93 TO 0.40593 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 165.5981 1227.5431 2833.7581 532.2684 -37.6468 -1684.3222 0.0000 7623.9616 0.0000 10661.1602 0.0000 10661.1602 10661.1602 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00385642 DU 0 5.49527 DUDX -405.93 -405.93 3260.64 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 164.0386 1227.2216 2830.4442 531.4565 -37.6474 -1683.6918 0.0000 7623.7564 0.0000 10655.5781 0.0000 10655.5781 10655.5781 0.0000 LINE MINIMIZER BRACKET: DX 0.000427506 0.00342892 DU -0.0868729 5.58215 DUDX -405.93 -0.458838 3260.64 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 164.0633 1227.1656 2830.5298 531.5093 -37.6474 -1683.7636 0.0000 7623.7766 0.0000 10655.6337 0.0000 10655.6337 10655.6337 0.0000 LINE MINIMIZER BRACKET: DX 0.000427506 0.000342892 DU -0.0868729 0.055602 DUDX -405.93 -0.458838 324.781 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 164.0398 1227.2152 2830.4503 531.4615 -37.6474 -1683.6991 0.0000 7623.7585 0.0000 10655.5786 0.0000 10655.5786 10655.5786 0.0000 LINE MINIMIZER BRACKET: DX 0.000427506 3.42892e-05 DU -0.0868729 0.000543279 DUDX -405.93 -0.458838 32.0633 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 164.0387 1227.2210 2830.4447 531.4570 -37.6474 -1683.6926 0.0000 7623.7567 0.0000 10655.5781 0.0000 10655.5781 10655.5781 0.0000 LINE MINIMIZER BRACKET: DX 0.000427506 3.42892e-06 DU -0.0868729 6.10969e-06 DUDX -405.93 -0.458838 2.79335 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 164.0386 1227.2216 2830.4442 531.4565 -37.6474 -1683.6919 0.0000 7623.7565 0.0000 10655.5781 0.0000 10655.5781 10655.5781 0.0000 LINE MINIMIZER BRACKET: DX 3.51085e-07 3.07783e-06 DU -1.24207e-06 7.35175e-06 DUDX -0.458838 -0.12584 2.79335 LINE MINIMIZER REDUCING GRADIENT FROM 408.308 TO 0.408308 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 165.1467 1227.5380 2832.8615 531.9796 -37.6512 -1684.1291 0.0000 7623.9710 0.0000 10659.7164 0.0000 10659.7164 10659.7164 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00362427 DU 0 4.13835 DUDX -408.308 -408.308 2698.38 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 164.0284 1227.1467 2830.4415 531.4890 -37.6480 -1683.7614 0.0000 7623.7842 0.0000 10655.4804 0.0000 10655.4804 10655.4804 0.0000 LINE MINIMIZER BRACKET: DX 0.000477314 0.00314695 DU -0.0976621 4.23601 DUDX -408.308 -0.868445 2698.38 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 164.0474 1227.1167 2830.4929 531.5164 -37.6484 -1683.8052 0.0000 7623.8026 0.0000 10655.5224 0.0000 10655.5224 10655.5224 0.0000 LINE MINIMIZER BRACKET: DX 0.000477314 0.000314695 DU -0.0976621 0.0420163 DUDX -408.308 -0.868445 267.871 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 164.0293 1227.1430 2830.4448 531.4915 -37.6481 -1683.7659 0.0000 7623.7861 0.0000 10655.4808 0.0000 10655.4808 10655.4808 0.0000 LINE MINIMIZER BRACKET: DX 0.000477314 3.14695e-05 DU -0.0976621 0.000401687 DUDX -408.308 -0.868445 26.0004 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 164.0285 1227.1463 2830.4418 531.4892 -37.6480 -1683.7618 0.0000 7623.7844 0.0000 10655.4804 0.0000 10655.4804 10655.4804 0.0000 LINE MINIMIZER BRACKET: DX 0.000477314 3.14695e-06 DU -0.0976621 2.88591e-05 DUDX -408.308 -0.868445 1.81839 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 164.0284 1227.1467 2830.4416 531.4890 -37.6480 -1683.7614 0.0000 7623.7843 0.0000 10655.4804 0.0000 10655.4804 10655.4804 0.0000 LINE MINIMIZER BRACKET: DX 0.000477314 3.14695e-07 DU -0.0976621 8.30644e-06 DUDX -408.308 -0.868445 -0.599758 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 164.0284 1227.1467 2830.4415 531.4890 -37.6480 -1683.7614 0.0000 7623.7842 0.0000 10655.4804 0.0000 10655.4804 10655.4804 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 507.941 TO 0.507941 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 164.8589 1227.9468 2831.4772 531.9722 -37.6507 -1684.4701 0.0000 7623.9858 0.0000 10658.1200 0.0000 10658.1200 10658.1200 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00279487 DU 0 2.63963 DUDX -507.941 -507.941 2404.52 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 164.0338 1227.1708 2830.3364 531.5426 -37.6486 -1683.8980 0.0000 7623.8189 0.0000 10655.3560 0.0000 10655.3560 10655.3560 0.0000 LINE MINIMIZER BRACKET: DX 0.00048872 0.00230615 DU -0.124421 2.76405 DUDX -507.941 -1.28083 2404.52 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 164.0568 1227.1992 2830.3289 531.5725 -37.6488 -1683.9605 0.0000 7623.8353 0.0000 10655.3832 0.0000 10655.3832 10655.3832 0.0000 LINE MINIMIZER BRACKET: DX 0.00048872 0.000230615 DU -0.124421 0.02726 DUDX -507.941 -1.28083 237.948 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 164.0355 1227.1731 2830.3345 531.5455 -37.6486 -1683.9043 0.0000 7623.8206 0.0000 10655.3562 0.0000 10655.3562 10655.3562 0.0000 LINE MINIMIZER BRACKET: DX 0.00048872 2.30615e-05 DU -0.124421 0.000240343 DUDX -507.941 -1.28083 22.6361 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 164.0339 1227.1710 2830.3362 531.5429 -37.6486 -1683.8986 0.0000 7623.8191 0.0000 10655.3560 0.0000 10655.3560 10655.3560 0.0000 LINE MINIMIZER BRACKET: DX 2.30615e-06 2.07553e-05 DU -2.82275e-05 0.00026857 DUDX -1.28083 1.11079 22.6361 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 164.0339 1227.1710 2830.3363 531.5429 -37.6486 -1683.8985 0.0000 7623.8191 0.0000 10655.3560 0.0000 10655.3560 10655.3560 0.0000 LINE MINIMIZER BRACKET: DX 2.30615e-07 2.07553e-05 DU -1.74056e-05 0.00026857 DUDX 0.871634 1.11079 22.6361 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 164.0339 1227.1710 2830.3362 531.5429 -37.6486 -1683.8986 0.0000 7623.8191 0.0000 10655.3560 0.0000 10655.3560 10655.3560 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 628.731 TO 0.628731 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 164.8513 1227.9804 2830.9899 531.6094 -37.6494 -1684.4317 0.0000 7624.0241 0.0000 10657.3740 0.0000 10657.3740 10657.3740 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217274 DU 0 2.018 DUDX -628.731 -628.731 2497.35 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 164.0666 1227.2286 2830.2038 531.5263 -37.6489 -1684.0188 0.0000 7623.8599 0.0000 10655.2176 0.0000 10655.2176 10655.2176 0.0000 LINE MINIMIZER BRACKET: DX 0.000438542 0.0017342 DU -0.138347 2.15635 DUDX -628.731 -2.21192 2497.35 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 164.0979 1227.2661 2830.1883 531.5239 -37.6489 -1684.0645 0.0000 7623.8760 0.0000 10655.2387 0.0000 10655.2387 10655.2387 0.0000 LINE MINIMIZER BRACKET: DX 0.000438542 0.00017342 DU -0.138347 0.0211048 DUDX -628.731 -2.21192 245.855 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 164.0693 1227.2320 2830.2014 531.5260 -37.6489 -1684.0234 0.0000 7623.8615 0.0000 10655.2178 0.0000 10655.2178 10655.2178 0.0000 LINE MINIMIZER BRACKET: DX 0.000438542 1.7342e-05 DU -0.138347 0.000157432 DUDX -628.731 -2.21192 22.5845 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 164.0669 1227.2290 2830.2036 531.5263 -37.6489 -1684.0192 0.0000 7623.8600 0.0000 10655.2176 0.0000 10655.2176 10655.2176 0.0000 LINE MINIMIZER BRACKET: DX 1.7342e-06 1.56078e-05 DU -2.25186e-05 0.000179951 DUDX -2.21192 0.267637 22.5845 LINE MINIMIZER REDUCING GRADIENT FROM 649.521 TO 0.649521 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 164.5940 1228.0513 2830.8631 531.3568 -37.6459 -1684.3131 0.0000 7624.0755 0.0000 10656.9817 0.0000 10656.9817 10656.9817 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00203996 DU 0 1.7641 DUDX -649.521 -649.521 2392.49 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 164.0598 1227.3076 2830.0843 531.4596 -37.6483 -1684.0937 0.0000 7623.9056 0.0000 10655.0748 0.0000 10655.0748 10655.0748 0.0000 LINE MINIMIZER BRACKET: DX 0.000437498 0.00160247 DU -0.142758 1.90686 DUDX -649.521 -2.95084 2392.49 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 164.0734 1227.3497 2830.0761 531.4393 -37.6481 -1684.1194 0.0000 7623.9224 0.0000 10655.0933 0.0000 10655.0933 10655.0933 0.0000 LINE MINIMIZER BRACKET: DX 0.000437498 0.000160247 DU -0.142758 0.01851 DUDX -649.521 -2.95084 234.343 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 164.0607 1227.3115 2830.0826 531.4574 -37.6483 -1684.0963 0.0000 7623.9073 0.0000 10655.0749 0.0000 10655.0749 10655.0749 0.0000 LINE MINIMIZER BRACKET: DX 0.000437498 1.60247e-05 DU -0.142758 0.0001138 DUDX -649.521 -2.95084 20.7647 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 164.0599 1227.3082 2830.0840 531.4593 -37.6483 -1684.0941 0.0000 7623.9059 0.0000 10655.0748 0.0000 10655.0748 10655.0748 0.0000 LINE MINIMIZER BRACKET: DX 2.35198e-06 1.36727e-05 DU -1.87792e-05 0.000132579 DUDX -2.95084 0.529791 20.7647 LINE MINIMIZER REDUCING GRADIENT FROM 684.473 TO 0.684473 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 164.2267 1227.9341 2830.7133 531.3923 -37.6450 -1684.3738 0.0000 7624.1311 0.0000 10656.3787 0.0000 10656.3787 10656.3787 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187882 DU 0 1.3039 DUDX -684.473 -684.473 2089.46 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 163.9822 1227.3637 2830.0140 531.4150 -37.6476 -1684.1744 0.0000 7623.9611 0.0000 10654.9140 0.0000 10654.9140 10654.9140 0.0000 LINE MINIMIZER BRACKET: DX 0.000466458 0.00141236 DU -0.160768 1.46467 DUDX -684.473 -4.2814 2089.46 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 163.9740 1227.3934 2830.0221 531.4052 -37.6474 -1684.1973 0.0000 7623.9779 0.0000 10654.9280 0.0000 10654.9280 10654.9280 0.0000 LINE MINIMIZER BRACKET: DX 0.000466458 0.000141236 DU -0.160768 0.0139946 DUDX -684.473 -4.2814 202.418 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 163.9811 1227.3664 2830.0142 531.4139 -37.6476 -1684.1767 0.0000 7623.9628 0.0000 10654.9141 0.0000 10654.9141 10654.9141 0.0000 LINE MINIMIZER BRACKET: DX 0.000466458 1.41236e-05 DU -0.160768 8.86594e-05 DUDX -684.473 -4.2814 16.37 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 163.9820 1227.3643 2830.0140 531.4148 -37.6476 -1684.1748 0.0000 7623.9615 0.0000 10654.9140 0.0000 10654.9140 10654.9140 0.0000 LINE MINIMIZER BRACKET: DX 2.86344e-06 1.12602e-05 DU -2.33979e-06 9.09992e-05 DUDX -4.2814 -0.0948397 16.37 LINE MINIMIZER REDUCING GRADIENT FROM 710.762 TO 0.710762 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 164.3860 1227.6754 2829.8068 532.1388 -37.6453 -1684.3968 0.0000 7624.1934 0.0000 10656.1584 0.0000 10656.1584 10656.1584 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176299 DU 0 1.24435 DUDX -710.762 -710.762 2141.63 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 163.9584 1227.3528 2829.7421 531.5704 -37.6471 -1684.2398 0.0000 7624.0190 0.0000 10654.7556 0.0000 10654.7556 10654.7556 0.0000 LINE MINIMIZER BRACKET: DX 0.000442284 0.0013207 DU -0.158422 1.40278 DUDX -710.762 -4.95856 2141.63 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 163.9673 1227.3608 2829.6893 531.6202 -37.6470 -1684.2580 0.0000 7624.0363 0.0000 10654.7689 0.0000 10654.7689 10654.7689 0.0000 LINE MINIMIZER BRACKET: DX 0.000442284 0.00013207 DU -0.158422 0.0133191 DUDX -710.762 -4.95856 206.692 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 163.9589 1227.3533 2829.7362 531.5753 -37.6471 -1684.2417 0.0000 7624.0207 0.0000 10654.7557 0.0000 10654.7557 10654.7557 0.0000 LINE MINIMIZER BRACKET: DX 0.000442284 1.3207e-05 DU -0.158422 8.23928e-05 DUDX -710.762 -4.95856 16.185 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 163.9585 1227.3529 2829.7408 531.5714 -37.6471 -1684.2402 0.0000 7624.0194 0.0000 10654.7556 0.0000 10654.7556 10654.7556 0.0000 LINE MINIMIZER BRACKET: DX 2.92432e-06 1.02827e-05 DU -3.16482e-05 0.000114041 DUDX -4.95856 -0.277343 16.185 LINE MINIMIZER REDUCING GRADIENT FROM 662.667 TO 0.662667 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 164.7816 1227.7418 2829.9821 531.3965 -37.6437 -1684.4806 0.0000 7624.2494 0.0000 10656.0271 0.0000 10656.0271 10656.0271 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184049 DU 0 1.27151 DUDX -662.667 -662.667 2061.08 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 164.0346 1227.3755 2829.5691 531.5040 -37.6464 -1684.3067 0.0000 7624.0751 0.0000 10654.6053 0.0000 10654.6053 10654.6053 0.0000 LINE MINIMIZER BRACKET: DX 0.00045054 0.00138995 DU -0.150297 1.42181 DUDX -662.667 -4.14217 2061.08 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 164.0743 1227.3918 2829.5463 531.4865 -37.6462 -1684.3262 0.0000 7624.0923 0.0000 10654.6188 0.0000 10654.6188 10654.6188 0.0000 LINE MINIMIZER BRACKET: DX 0.00045054 0.000138995 DU -0.150297 0.0135618 DUDX -662.667 -4.14217 199.73 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 164.0383 1227.3769 2829.5662 531.5022 -37.6464 -1684.3087 0.0000 7624.0768 0.0000 10654.6054 0.0000 10654.6054 10654.6054 0.0000 LINE MINIMIZER BRACKET: DX 0.00045054 1.38995e-05 DU -0.150297 8.11393e-05 DUDX -662.667 -4.14217 16.2271 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 164.0354 1227.3758 2829.5685 531.5037 -37.6464 -1684.3071 0.0000 7624.0754 0.0000 10654.6053 0.0000 10654.6053 10654.6053 0.0000 LINE MINIMIZER BRACKET: DX 2.88455e-06 1.1015e-05 DU -1.7131e-06 8.28524e-05 DUDX -4.14217 0.0847332 16.2271 LINE MINIMIZER REDUCING GRADIENT FROM 822.152 TO 0.822152 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 164.8236 1227.3041 2829.8860 531.2069 -37.6427 -1684.6938 0.0000 7624.2919 0.0000 10655.1760 0.0000 10655.1760 10655.1760 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145155 DU 0 0.570695 DUDX -822.152 -822.152 1626.12 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 164.2015 1227.2931 2829.4666 531.3836 -37.6452 -1684.4454 0.0000 7624.1479 0.0000 10654.4020 0.0000 10654.4020 10654.4020 0.0000 LINE MINIMIZER BRACKET: DX 0.000490982 0.000960568 DU -0.203266 0.773961 DUDX -822.152 -4.87561 1626.12 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 164.2458 1227.2839 2829.4716 531.3624 -37.6450 -1684.4716 0.0000 7624.1622 0.0000 10654.4093 0.0000 10654.4093 10654.4093 0.0000 LINE MINIMIZER BRACKET: DX 0.000490982 9.60568e-05 DU -0.203266 0.00724486 DUDX -822.152 -4.87561 155.865 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 164.2057 1227.2921 2829.4667 531.3814 -37.6452 -1684.4480 0.0000 7624.1493 0.0000 10654.4020 0.0000 10654.4020 10654.4020 0.0000 LINE MINIMIZER BRACKET: DX 0.000490982 9.60568e-06 DU -0.203266 1.56362e-05 DUDX -822.152 -4.87561 11.1821 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 164.2031 1227.2927 2829.4666 531.3827 -37.6452 -1684.4464 0.0000 7624.1484 0.0000 10654.4020 0.0000 10654.4020 10654.4020 0.0000 LINE MINIMIZER BRACKET: DX 3.60069e-06 6.00499e-06 DU -1.27443e-05 2.83804e-05 DUDX -4.87561 1.14324 11.1821 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 164.2029 1227.2928 2829.4666 531.3828 -37.6452 -1684.4463 0.0000 7624.1484 0.0000 10654.4020 0.0000 10654.4020 10654.4020 0.0000 LINE MINIMIZER BRACKET: DX 4.39544e-07 6.00499e-06 DU -9.64656e-07 2.83804e-05 DUDX 0.408495 1.14324 11.1821 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 164.2031 1227.2927 2829.4666 531.3827 -37.6452 -1684.4464 0.0000 7624.1484 0.0000 10654.4020 0.0000 10654.4020 10654.4020 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1343.97 TO 1.34397 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 164.5625 1227.2867 2829.0532 531.2687 -37.6408 -1684.7476 0.0000 7624.3605 0.0000 10654.1432 0.0000 10654.1432 10654.1432 0.0000 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 165.4901 1227.6567 2829.7220 531.2640 -37.6353 -1684.9891 0.0000 7624.5791 0.0000 10656.0875 0.0000 10656.0875 10656.0875 0.0000 LINE MINIMIZER BRACKET: DX 0.000954727 0.000954727 DU -0.258846 1.9443 DUDX -1343.97 831.883 3311.63 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 164.3687 1227.2487 2829.0838 531.2989 -37.6426 -1684.6408 0.0000 7624.2798 0.0000 10653.9965 0.0000 10653.9965 10653.9965 0.0000 LINE MINIMIZER BRACKET: DX 0.000594701 0.000360026 DU -0.405501 0.146655 DUDX -1343.97 -11.136 831.883 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 164.3848 1227.2502 2829.0739 531.2952 -37.6424 -1684.6518 0.0000 7624.2878 0.0000 10653.9976 0.0000 10653.9976 10653.9976 0.0000 LINE MINIMIZER BRACKET: DX 0.000594701 3.60026e-05 DU -0.405501 0.00109055 DUDX -1343.97 -11.136 71.5832 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 164.3708 1227.2489 2829.0824 531.2984 -37.6426 -1684.6423 0.0000 7624.2808 0.0000 10653.9965 0.0000 10653.9965 10653.9965 0.0000 LINE MINIMIZER BRACKET: DX 4.83894e-06 3.11637e-05 DU -2.48248e-05 0.00111538 DUDX -11.136 -0.0360091 71.5832 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2102.39 TO 2.10239 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 392.5889 1333.5946 4134.5346 662.9028 -37.6233 -1679.5534 0.0000 7624.2632 0.0000 12430.7074 0.0000 12430.7074 12430.7074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0192539 DU 0 1776.71 DUDX -2102.39 -2102.39 184361 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 165.0204 1227.3363 2840.4103 533.7907 -37.6402 -1684.7332 0.0000 7624.2707 0.0000 10668.4551 0.0000 10668.4551 10668.4551 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192539 DU 0 14.4586 DUDX -2102.39 -2102.39 17110.4 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 164.2031 1227.1452 2828.9925 531.4560 -37.6423 -1684.6587 0.0000 7624.2797 0.0000 10653.7753 0.0000 10653.7753 10653.7753 0.0000 LINE MINIMIZER BRACKET: DX 0.000210569 0.00171482 DU -0.221146 14.6798 DUDX -2102.39 1.77698 17110.4 LINE MINIMIZER REDUCING GRADIENT FROM 890.697 TO 0.890697 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 421.7995 1340.7566 3153.3439 566.9941 -37.6891 -1677.7617 0.0000 7624.2186 0.0000 11391.6619 0.0000 11391.6619 11391.6619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0250592 DU 0 737.887 DUDX -890.697 -890.697 59530.4 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 165.2650 1228.2387 2831.3271 532.0738 -37.6469 -1684.3528 0.0000 7624.2692 0.0000 10659.1741 0.0000 10659.1741 10659.1741 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250592 DU 0 5.39877 DUDX -890.697 -890.697 5201.19 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 164.0154 1227.1626 2828.9125 531.5057 -37.6430 -1684.6193 0.0000 7624.2781 0.0000 10653.6120 0.0000 10653.6120 10653.6120 0.0000 LINE MINIMIZER BRACKET: DX 0.000366491 0.00213942 DU -0.163315 5.56209 DUDX -890.697 -0.511658 5201.19 LINE MINIMIZER REDUCING GRADIENT FROM 711.305 TO 0.711305 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 235.6478 1274.1626 2985.1554 551.7424 -37.6369 -1683.7066 0.0000 7624.0807 0.0000 10949.4453 0.0000 10949.4453 10949.4453 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0188084 DU 0 295.833 DUDX -711.305 -711.305 32054.4 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 164.2778 1227.1875 2830.0506 532.0251 -37.6424 -1684.7726 0.0000 7624.2563 0.0000 10655.3822 0.0000 10655.3822 10655.3822 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188084 DU 0 1.77019 DUDX -711.305 -711.305 2592.94 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 163.9421 1227.0803 2828.8829 531.5892 -37.6429 -1684.6569 0.0000 7624.2733 0.0000 10653.4681 0.0000 10653.4681 10653.4681 0.0000 LINE MINIMIZER BRACKET: DX 0.0004048 0.00147604 DU -0.143944 1.91414 DUDX -711.305 0.198116 2592.94 LINE MINIMIZER REDUCING GRADIENT FROM 631.267 TO 0.631267 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 198.0079 1252.0648 2895.7159 537.3231 -37.6081 -1684.3054 0.0000 7624.2633 0.0000 10785.4615 0.0000 10785.4615 10785.4615 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0140125 DU 0 131.993 DUDX -631.267 -631.267 19462 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 164.1838 1226.9188 2829.5524 531.4762 -37.6394 -1684.7705 0.0000 7624.2712 0.0000 10653.9925 0.0000 10653.9925 10653.9925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140125 DU 0 0.524409 DUDX -631.267 -631.267 1379.73 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 163.9422 1226.9659 2828.9491 531.5373 -37.6418 -1684.6961 0.0000 7624.2727 0.0000 10653.3293 0.0000 10653.3293 10653.3293 0.0000 LINE MINIMIZER BRACKET: DX 0.000439855 0.00096139 DU -0.138806 0.663216 DUDX -631.267 -0.0199867 1379.73 LINE MINIMIZER REDUCING GRADIENT FROM 582.754 TO 0.582754 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 181.2137 1238.9247 2863.7480 537.3303 -37.6252 -1684.7517 0.0000 7624.3846 0.0000 10723.2245 0.0000 10723.2245 10723.2245 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0111889 DU 0 69.8952 DUDX -582.754 -582.754 13073.8 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 164.0796 1226.7905 2829.0186 531.7165 -37.6402 -1684.8066 0.0000 7624.2831 0.0000 10653.4415 0.0000 10653.4415 10653.4415 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111889 DU 0 0.112245 DUDX -582.754 -582.754 783.428 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 163.9578 1226.8538 2828.8859 531.6029 -37.6411 -1684.7461 0.0000 7624.2771 0.0000 10653.1902 0.0000 10653.1902 10653.1902 0.0000 LINE MINIMIZER BRACKET: DX 0.000477284 0.000641608 DU -0.139093 0.251339 DUDX -582.754 0.0188188 783.428 LINE MINIMIZER REDUCING GRADIENT FROM 658.303 TO 0.658303 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 174.7228 1234.8423 2852.8034 533.5604 -37.6278 -1684.0187 0.0000 7624.4498 0.0000 10698.7322 0.0000 10698.7322 10698.7322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0081161 DU 0 45.542 DUDX -658.303 -658.303 11884.7 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 163.9346 1226.7580 2829.0153 531.5550 -37.6399 -1684.7524 0.0000 7624.2938 0.0000 10653.1644 0.0000 10653.1644 10653.1644 0.0000 LINE MINIMIZER BRACKET: DX 0.00081161 0.00730449 DU -0.025746 45.5678 DUDX -658.303 594.876 11884.7 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 163.9153 1226.7787 2828.8911 531.5710 -37.6405 -1684.7516 0.0000 7624.2858 0.0000 10653.0498 0.0000 10653.0498 10653.0498 0.0000 LINE MINIMIZER BRACKET: DX 0.000426349 0.000385261 DU -0.140326 0.11458 DUDX -658.303 -0.0293093 594.876 LINE MINIMIZER REDUCING GRADIENT FROM 635.253 TO 0.635253 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 171.0616 1232.5694 2847.4581 534.1694 -37.6211 -1684.1103 0.0000 7624.5021 0.0000 10688.0292 0.0000 10688.0292 10688.0292 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00715712 DU 0 34.9793 DUDX -635.253 -635.253 10411.2 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 163.8450 1226.6587 2828.9204 531.6481 -37.6386 -1684.7503 0.0000 7624.3070 0.0000 10652.9903 0.0000 10652.9903 10652.9903 0.0000 LINE MINIMIZER BRACKET: DX 0.000715712 0.00644141 DU -0.0595136 35.0389 DUDX -635.253 468.981 10411.2 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 163.8536 1226.6907 2828.8583 531.6104 -37.6394 -1684.7525 0.0000 7624.2980 0.0000 10652.9191 0.0000 10652.9191 10652.9191 0.0000 LINE MINIMIZER BRACKET: DX 0.00041175 0.000303962 DU -0.130788 0.0712747 DUDX -635.253 -0.000731335 468.981 LINE MINIMIZER REDUCING GRADIENT FROM 617.287 TO 0.617287 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 169.6251 1232.0872 2842.1239 532.0098 -37.6172 -1683.3868 0.0000 7624.5338 0.0000 10679.3757 0.0000 10679.3757 10679.3757 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0064323 DU 0 26.4567 DUDX -617.287 -617.287 8844.64 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 163.8277 1226.6350 2828.8351 531.5109 -37.6373 -1684.6662 0.0000 7624.3211 0.0000 10652.8262 0.0000 10652.8262 10652.8262 0.0000 LINE MINIMIZER BRACKET: DX 0.00064323 0.00578907 DU -0.0928363 26.5495 DUDX -617.287 328.638 8844.64 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 163.8215 1226.6394 2828.8092 531.5419 -37.6380 -1684.6975 0.0000 7624.3131 0.0000 10652.7895 0.0000 10652.7895 10652.7895 0.0000 LINE MINIMIZER BRACKET: DX 0.000419758 0.000223473 DU -0.129563 0.0367266 DUDX -617.287 -0.000669057 328.638 LINE MINIMIZER REDUCING GRADIENT FROM 518.088 TO 0.518088 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 170.9508 1230.0591 2839.8273 534.3743 -37.6204 -1684.5030 0.0000 7624.5186 0.0000 10677.6066 0.0000 10677.6066 10677.6066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00671988 DU 0 24.8171 DUDX -518.088 -518.088 7902.23 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 163.8809 1226.4853 2828.6943 531.6868 -37.6363 -1684.7196 0.0000 7624.3332 0.0000 10652.7245 0.0000 10652.7245 10652.7245 0.0000 LINE MINIMIZER BRACKET: DX 0.000671988 0.0060479 DU -0.0650028 24.8821 DUDX -518.088 324.588 7902.23 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 163.8408 1226.5316 2828.7065 531.6273 -37.6370 -1684.7122 0.0000 7624.3254 0.0000 10652.6825 0.0000 10652.6825 10652.6825 0.0000 LINE MINIMIZER BRACKET: DX 0.000413136 0.000258852 DU -0.107005 0.0420019 DUDX -518.088 0.00919664 324.588 LINE MINIMIZER REDUCING GRADIENT FROM 431.979 TO 0.431979 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 170.0105 1230.5808 2841.3174 531.2839 -37.6231 -1683.6144 0.0000 7624.5234 0.0000 10676.4785 0.0000 10676.4785 10676.4785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00710238 DU 0 23.796 DUDX -431.979 -431.979 7137.91 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 163.8783 1226.5658 2828.6736 531.4534 -37.6357 -1684.6362 0.0000 7624.3448 0.0000 10652.6440 0.0000 10652.6440 10652.6440 0.0000 LINE MINIMIZER BRACKET: DX 0.000710238 0.00639214 DU -0.038465 23.8345 DUDX -431.979 323.73 7137.91 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 163.8465 1226.5411 2828.6525 531.5241 -37.6362 -1684.6697 0.0000 7624.3365 0.0000 10652.5948 0.0000 10652.5948 10652.5948 0.0000 LINE MINIMIZER BRACKET: DX 0.000406014 0.000304224 DU -0.087708 0.0492431 DUDX -431.979 -0.000722957 323.73 LINE MINIMIZER REDUCING GRADIENT FROM 440.209 TO 0.440209 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 167.2552 1227.8300 2835.2974 533.3728 -37.6219 -1684.5154 0.0000 7624.5106 0.0000 10666.1288 0.0000 10666.1288 10666.1288 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00629549 DU 0 13.534 DUDX -440.209 -440.209 4745.85 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 163.7865 1226.4134 2828.6161 531.6268 -37.6349 -1684.6810 0.0000 7624.3536 0.0000 10652.4804 0.0000 10652.4804 10652.4804 0.0000 LINE MINIMIZER BRACKET: DX 0.000629549 0.00566594 DU -0.114363 13.6484 DUDX -440.209 76.8883 4745.85 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 163.7898 1226.4288 2828.6116 531.6104 -37.6351 -1684.6797 0.0000 7624.3510 0.0000 10652.4768 0.0000 10652.4768 10652.4768 0.0000 LINE MINIMIZER BRACKET: DX 0.000535939 9.36095e-05 DU -0.117977 0.00361343 DUDX -440.209 -0.0175713 76.8883 LINE MINIMIZER REDUCING GRADIENT FROM 587.546 TO 0.587546 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 165.2620 1230.1155 2833.4380 530.0748 -37.6150 -1683.6605 0.0000 7624.5346 0.0000 10662.1495 0.0000 10662.1495 10662.1495 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00442855 DU 0 9.67272 DUDX -587.546 -587.546 4964.47 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 163.6732 1226.6133 2828.5279 531.3835 -37.6331 -1684.5964 0.0000 7624.3701 0.0000 10652.3386 0.0000 10652.3386 10652.3386 0.0000 LINE MINIMIZER BRACKET: DX 0.000469379 0.00395917 DU -0.138202 9.81092 DUDX -587.546 -1.29941 4964.47 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 163.6248 1226.8071 2828.5669 531.2039 -37.6313 -1684.5216 0.0000 7624.3863 0.0000 10652.4360 0.0000 10652.4360 10652.4360 0.0000 LINE MINIMIZER BRACKET: DX 0.000469379 0.000395917 DU -0.138202 0.0974367 DUDX -587.546 -1.29941 493.514 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 163.6663 1226.6312 2828.5273 531.3650 -37.6329 -1684.5891 0.0000 7624.3718 0.0000 10652.3395 0.0000 10652.3395 10652.3395 0.0000 LINE MINIMIZER BRACKET: DX 0.000469379 3.95917e-05 DU -0.138202 0.000923897 DUDX -587.546 -1.29941 48.1682 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 163.6725 1226.6151 2828.5278 531.3816 -37.6330 -1684.5957 0.0000 7624.3703 0.0000 10652.3386 0.0000 10652.3386 10652.3386 0.0000 LINE MINIMIZER BRACKET: DX 3.95917e-06 3.56325e-05 DU -1.79531e-06 0.000925692 DUDX -1.29941 3.64722 48.1682 LINE MINIMIZER REDUCING GRADIENT FROM 703.253 TO 0.703253 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 165.5677 1227.0049 2832.0387 533.2530 -37.6086 -1684.2977 0.0000 7624.5271 0.0000 10660.4851 0.0000 10660.4851 10660.4851 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00352499 DU 0 8.14652 DUDX -703.253 -703.253 5327.27 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 163.6518 1226.4652 2828.3687 531.5362 -37.6303 -1684.5857 0.0000 7624.3882 0.0000 10652.1940 0.0000 10652.1940 10652.1940 0.0000 LINE MINIMIZER BRACKET: DX 0.000411195 0.00311379 DU -0.144589 8.29111 DUDX -703.253 -0.00227116 5327.27 LINE MINIMIZER REDUCING GRADIENT FROM 652.143 TO 0.652143 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 165.9925 1227.5167 2831.9074 530.3826 -37.6136 -1683.5319 0.0000 7624.5738 0.0000 10659.2275 0.0000 10659.2275 10659.2275 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00369697 DU 0 7.03352 DUDX -652.143 -652.143 4455.79 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 163.6728 1226.4192 2828.3101 531.3315 -37.6283 -1684.4765 0.0000 7624.4114 0.0000 10652.0403 0.0000 10652.0403 10652.0403 0.0000 LINE MINIMIZER BRACKET: DX 0.000471875 0.0032251 DU -0.153699 7.18722 DUDX -652.143 0.637077 4455.79 LINE MINIMIZER REDUCING GRADIENT FROM 672.368 TO 0.672368 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 166.0186 1225.6879 2832.8313 532.9377 -37.6016 -1684.3110 0.0000 7624.5887 0.0000 10660.1515 0.0000 10660.1515 10660.1515 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00350339 DU 0 8.11122 DUDX -672.368 -672.368 5298.26 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 163.6966 1226.1762 2828.2555 531.4553 -37.6254 -1684.4812 0.0000 7624.4310 0.0000 10651.9081 0.0000 10651.9081 10651.9081 0.0000 LINE MINIMIZER BRACKET: DX 0.000394221 0.00310916 DU -0.132255 8.24348 DUDX -672.368 1.22834 5298.26 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 163.6914 1226.1987 2828.2546 531.4423 -37.6257 -1684.4810 0.0000 7624.4290 0.0000 10651.9093 0.0000 10651.9093 10651.9093 0.0000 LINE MINIMIZER BRACKET: DX 3.94221e-05 0.00310916 DU -0.00128734 8.24348 DUDX -66.1015 1.22834 5298.26 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 163.6960 1226.1785 2828.2554 531.4540 -37.6254 -1684.4812 0.0000 7624.4308 0.0000 10651.9081 0.0000 10651.9081 10651.9081 0.0000 LINE MINIMIZER BRACKET: DX 3.94221e-06 0.00310916 DU -4.7443e-06 8.24348 DUDX -5.50435 1.22834 5298.26 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 163.6964 1226.1768 2828.2555 531.4550 -37.6254 -1684.4812 0.0000 7624.4309 0.0000 10651.9081 0.0000 10651.9081 10651.9081 0.0000 LINE MINIMIZER BRACKET: DX 2.94657e-06 9.95633e-07 DU -1.21383e-05 7.39404e-06 DUDX -5.50435 -0.472043 1.22834 LINE MINIMIZER REDUCING GRADIENT FROM 640.516 TO 0.640516 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 164.7953 1227.8102 2831.3680 531.8916 -37.6114 -1683.9021 0.0000 7624.6186 0.0000 10658.9702 0.0000 10658.9702 10658.9702 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00362457 DU 0 7.06215 DUDX -640.516 -640.516 4543.95 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 163.6043 1226.2066 2828.1135 531.4452 -37.6238 -1684.4353 0.0000 7624.4537 0.0000 10651.7642 0.0000 10651.7642 10651.7642 0.0000 LINE MINIMIZER BRACKET: DX 0.000448371 0.0031762 DU -0.143805 7.20596 DUDX -640.516 -0.933026 4543.95 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 163.5779 1226.2572 2828.1028 531.4492 -37.6226 -1684.3984 0.0000 7624.4699 0.0000 10651.8359 0.0000 10651.8359 10651.8359 0.0000 LINE MINIMIZER BRACKET: DX 0.000448371 0.00031762 DU -0.143805 0.071677 DUDX -640.516 -0.933026 452.293 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 163.6002 1226.2106 2828.1090 531.4452 -37.6237 -1684.4318 0.0000 7624.4553 0.0000 10651.7649 0.0000 10651.7649 10651.7649 0.0000 LINE MINIMIZER BRACKET: DX 0.000448371 3.1762e-05 DU -0.143805 0.00070139 DUDX -640.516 -0.933026 44.3828 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 163.6039 1226.2070 2828.1130 531.4452 -37.6238 -1684.4350 0.0000 7624.4538 0.0000 10651.7642 0.0000 10651.7642 10651.7642 0.0000 LINE MINIMIZER BRACKET: DX 0.000448371 3.1762e-06 DU -0.143805 1.48359e-06 DUDX -640.516 -0.933026 3.5985 LINE MINIMIZER REDUCING GRADIENT FROM 660.073 TO 0.660073 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 164.4552 1227.6400 2832.0129 531.8041 -37.6206 -1684.1533 0.0000 7624.6321 0.0000 10658.7703 0.0000 10658.7703 10658.7703 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00346422 DU 0 7.00605 DUDX -660.073 -660.073 4718.82 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 163.4576 1226.2021 2828.1060 531.4318 -37.6235 -1684.4262 0.0000 7624.4753 0.0000 10651.6231 0.0000 10651.6231 10651.6231 0.0000 LINE MINIMIZER BRACKET: DX 0.000426218 0.003038 DU -0.14117 7.14722 DUDX -660.073 -2.28752 4718.82 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 163.3957 1226.2296 2828.1844 531.4320 -37.6233 -1684.4156 0.0000 7624.4907 0.0000 10651.6937 0.0000 10651.6937 10651.6937 0.0000 LINE MINIMIZER BRACKET: DX 0.000426218 0.0003038 DU -0.14117 0.0705975 DUDX -660.073 -2.28752 467.07 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 163.4498 1226.2037 2828.1108 531.4314 -37.6235 -1684.4253 0.0000 7624.4768 0.0000 10651.6237 0.0000 10651.6237 10651.6237 0.0000 LINE MINIMIZER BRACKET: DX 0.000426218 3.038e-05 DU -0.14117 0.000643357 DUDX -660.073 -2.28752 44.6284 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 163.4568 1226.2023 2828.1065 531.4317 -37.6235 -1684.4261 0.0000 7624.4755 0.0000 10651.6231 0.0000 10651.6231 10651.6231 0.0000 LINE MINIMIZER BRACKET: DX 0.000426218 3.038e-06 DU -0.14117 1.37649e-05 DUDX -660.073 -2.28752 2.40389 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 163.4574 1226.2022 2828.1061 531.4318 -37.6235 -1684.4262 0.0000 7624.4753 0.0000 10651.6231 0.0000 10651.6231 10651.6231 0.0000 LINE MINIMIZER BRACKET: DX 5.09612e-07 2.52839e-06 DU -2.72191e-06 1.64868e-05 DUDX -2.28752 -1.50056 2.40389 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 163.4574 1226.2022 2828.1061 531.4318 -37.6235 -1684.4262 0.0000 7624.4753 0.0000 10651.6231 0.0000 10651.6231 10651.6231 0.0000 LINE MINIMIZER BRACKET: DX 2.52839e-07 2.27555e-06 DU -5.4365e-06 2.19233e-05 DUDX -1.50056 -1.11011 2.40389 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 163.4573 1226.2022 2828.1062 531.4318 -37.6235 -1684.4262 0.0000 7624.4754 0.0000 10651.6231 0.0000 10651.6231 10651.6231 0.0000 LINE MINIMIZER BRACKET: DX 2.52839e-07 2.27555e-07 DU -5.4365e-06 1.62701e-05 DUDX -1.50056 -1.11011 -0.75871 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 163.4574 1226.2022 2828.1061 531.4318 -37.6235 -1684.4262 0.0000 7624.4753 0.0000 10651.6231 0.0000 10651.6231 10651.6231 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 614.471 TO 0.614471 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 164.9621 1228.8907 2833.8339 530.8441 -37.6102 -1684.4329 0.0000 7624.6727 0.0000 10661.1604 0.0000 10661.1604 10661.1604 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00374401 DU 0 9.53734 DUDX -614.471 -614.471 5724.31 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 163.3724 1226.3050 2828.1008 531.3097 -37.6223 -1684.4494 0.0000 7624.4947 0.0000 10651.5110 0.0000 10651.5110 10651.5110 0.0000 LINE MINIMIZER BRACKET: DX 0.000374401 0.00336961 DU -0.112088 9.64943 DUDX -614.471 15.7013 5724.31 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 163.3786 1226.2931 2828.0956 531.3213 -37.6224 -1684.4473 0.0000 7624.4927 0.0000 10651.5116 0.0000 10651.5116 10651.5116 0.0000 LINE MINIMIZER BRACKET: DX 3.74401e-05 0.00336961 DU -0.000596813 9.64943 DUDX -47.3444 15.7013 5724.31 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 163.3739 1226.3020 2828.0994 531.3126 -37.6223 -1684.4489 0.0000 7624.4942 0.0000 10651.5109 0.0000 10651.5109 10651.5109 0.0000 LINE MINIMIZER BRACKET: DX 2.81508e-05 9.28925e-06 DU -0.000696611 9.97988e-05 DUDX -47.3444 0.0583902 15.7013 LINE MINIMIZER REDUCING GRADIENT FROM 494.811 TO 0.494811 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 166.4102 1227.0433 2832.8524 533.1391 -37.6048 -1684.4767 0.0000 7624.7124 0.0000 10662.0759 0.0000 10662.0759 10662.0759 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00466971 DU 0 10.565 DUDX -494.811 -494.811 5022.29 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 163.3804 1226.1734 2827.9989 531.4368 -37.6207 -1684.4756 0.0000 7624.5155 0.0000 10651.4086 0.0000 10651.4086 10651.4086 0.0000 LINE MINIMIZER BRACKET: DX 0.000466971 0.00420274 DU -0.102276 10.6672 DUDX -494.811 56.6629 5022.29 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 163.3767 1226.1845 2828.0033 531.4234 -37.6209 -1684.4731 0.0000 7624.5133 0.0000 10651.4072 0.0000 10651.4072 10651.4072 0.0000 LINE MINIMIZER BRACKET: DX 0.000418982 4.79898e-05 DU -0.103648 0.0013718 DUDX -494.811 -0.00281967 56.6629 LINE MINIMIZER REDUCING GRADIENT FROM 475.511 TO 0.475511 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 166.3242 1226.4749 2833.4306 533.9312 -37.6024 -1684.7933 0.0000 7624.7417 0.0000 10662.5068 0.0000 10662.5068 10662.5068 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00468959 DU 0 11.0996 DUDX -475.511 -475.511 5205.29 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 163.3983 1225.9994 2827.9212 531.6107 -37.6191 -1684.5284 0.0000 7624.5357 0.0000 10651.3178 0.0000 10651.3178 10651.3178 0.0000 LINE MINIMIZER BRACKET: DX 0.000468959 0.00422063 DU -0.0894172 11.189 DUDX -475.511 94.0697 5205.29 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 163.3905 1226.0267 2827.9252 531.5788 -37.6194 -1684.5196 0.0000 7624.5320 0.0000 10651.3142 0.0000 10651.3142 10651.3142 0.0000 LINE MINIMIZER BRACKET: DX 0.000391494 7.74647e-05 DU -0.0930572 0.00364007 DUDX -475.511 0.022063 94.0697 LINE MINIMIZER REDUCING GRADIENT FROM 387.245 TO 0.387245 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 165.6118 1228.3029 2834.1797 530.9748 -37.6128 -1684.5938 0.0000 7624.7816 0.0000 10661.6442 0.0000 10661.6442 10661.6442 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00537907 DU 0 10.33 DUDX -387.245 -387.245 4224.44 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 163.3340 1226.0596 2827.9890 531.4582 -37.6189 -1684.5481 0.0000 7624.5565 0.0000 10651.2303 0.0000 10651.2303 10651.2303 0.0000 LINE MINIMIZER BRACKET: DX 0.000537907 0.00484117 DU -0.0838728 10.4139 DUDX -387.245 75.3233 4224.44 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 163.3390 1226.0513 2827.9700 531.4769 -37.6189 -1684.5438 0.0000 7624.5525 0.0000 10651.2270 0.0000 10651.2270 10651.2270 0.0000 LINE MINIMIZER BRACKET: DX 0.000450302 8.76052e-05 DU -0.0871556 0.00328282 DUDX -387.245 0.0238899 75.3233 LINE MINIMIZER REDUCING GRADIENT FROM 416.211 TO 0.416211 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 165.5659 1227.2506 2832.8619 532.9632 -37.6189 -1685.0093 0.0000 7624.8053 0.0000 10660.8187 0.0000 10660.8187 10660.8187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00472791 DU 0 9.59163 DUDX -416.211 -416.211 4477.02 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 163.3022 1226.0026 2827.9273 531.5656 -37.6190 -1684.6103 0.0000 7624.5774 0.0000 10651.1458 0.0000 10651.1458 10651.1458 0.0000 LINE MINIMIZER BRACKET: DX 0.000472791 0.00425512 DU -0.0812198 9.67285 DUDX -416.211 72.6504 4477.02 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 163.3041 1226.0075 2827.9261 531.5516 -37.6190 -1684.6007 0.0000 7624.5737 0.0000 10651.1432 0.0000 10651.1432 10651.1432 0.0000 LINE MINIMIZER BRACKET: DX 0.000402531 7.02599e-05 DU -0.0837795 0.00255975 DUDX -416.211 0.010023 72.6504 LINE MINIMIZER REDUCING GRADIENT FROM 357.89 TO 0.35789 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 165.5169 1226.3046 2831.8248 533.0388 -37.6102 -1684.9922 0.0000 7624.8306 0.0000 10658.9135 0.0000 10658.9135 10658.9135 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00518167 DU 0 7.77021 DUDX -357.89 -357.89 3365.1 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 163.3154 1225.8955 2827.8738 531.6481 -37.6182 -1684.6597 0.0000 7624.5990 0.0000 10651.0538 0.0000 10651.0538 10651.0538 0.0000 LINE MINIMIZER BRACKET: DX 0.000518167 0.00466351 DU -0.0894556 7.85967 DUDX -357.89 12.6131 3365.1 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 163.3122 1225.9052 2827.8746 531.6379 -37.6183 -1684.6540 0.0000 7624.5965 0.0000 10651.0541 0.0000 10651.0541 10651.0541 0.0000 LINE MINIMIZER BRACKET: DX 5.18167e-05 0.00466351 DU -0.000315363 7.85967 DUDX -24.4463 12.6131 3365.1 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 163.3143 1225.8987 2827.8740 531.6446 -37.6183 -1684.6578 0.0000 7624.5981 0.0000 10651.0537 0.0000 10651.0537 10651.0537 0.0000 LINE MINIMIZER BRACKET: DX 3.43409e-05 1.74759e-05 DU -0.000441366 0.000126004 DUDX -24.4463 0.114096 12.6131 LINE MINIMIZER REDUCING GRADIENT FROM 473.682 TO 0.473682 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 165.4394 1225.5134 2831.0765 532.8565 -37.6101 -1685.2134 0.0000 7624.8413 0.0000 10656.9035 0.0000 10656.9035 10656.9035 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0037649 DU 0 5.84983 DUDX -473.682 -473.682 3594.59 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 163.3628 1225.7159 2827.8617 531.7441 -37.6174 -1684.7441 0.0000 7624.6261 0.0000 10650.9490 0.0000 10650.9490 10650.9490 0.0000 LINE MINIMIZER BRACKET: DX 0.000439802 0.0033251 DU -0.104615 5.95445 DUDX -473.682 -1.99241 3594.59 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 163.4338 1225.6019 2827.9205 531.8267 -37.6167 -1684.8057 0.0000 7624.6473 0.0000 10651.0077 0.0000 10651.0077 10651.0077 0.0000 LINE MINIMIZER BRACKET: DX 0.000439802 0.00033251 DU -0.104615 0.0587005 DUDX -473.682 -1.99241 355.04 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 163.3685 1225.7036 2827.8650 531.7521 -37.6173 -1684.7504 0.0000 7624.6282 0.0000 10650.9496 0.0000 10650.9496 10650.9496 0.0000 LINE MINIMIZER BRACKET: DX 0.000439802 3.3251e-05 DU -0.104615 0.000521575 DUDX -473.682 -1.99241 33.6935 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 163.3633 1225.7147 2827.8620 531.7449 -37.6174 -1684.7448 0.0000 7624.6263 0.0000 10650.9490 0.0000 10650.9490 10650.9490 0.0000 LINE MINIMIZER BRACKET: DX 0.000439802 3.3251e-06 DU -0.104615 1.42138e-06 DUDX -473.682 -1.99241 1.57601 LINE MINIMIZER REDUCING GRADIENT FROM 468.185 TO 0.468185 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 165.1887 1225.1797 2830.9776 532.6599 -37.6182 -1685.0653 0.0000 7624.8696 0.0000 10656.1920 0.0000 10656.1920 10656.1920 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00367551 DU 0 5.24295 DUDX -468.185 -468.185 3327.3 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 163.4259 1225.5172 2827.8557 531.8117 -37.6176 -1684.8061 0.0000 7624.6559 0.0000 10650.8426 0.0000 10650.8426 10650.8426 0.0000 LINE MINIMIZER BRACKET: DX 0.000454128 0.00322138 DU -0.106456 5.34941 DUDX -468.185 -0.625212 3327.3 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 163.4979 1225.3995 2827.9182 531.8670 -37.6177 -1684.8459 0.0000 7624.6769 0.0000 10650.8958 0.0000 10650.8958 10650.8958 0.0000 LINE MINIMIZER BRACKET: DX 0.000454128 0.000322138 DU -0.106456 0.0532259 DUDX -468.185 -0.625212 331.057 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 163.4320 1225.5046 2827.8594 531.8169 -37.6176 -1684.8102 0.0000 7624.6580 0.0000 10650.8431 0.0000 10650.8431 10650.8431 0.0000 LINE MINIMIZER BRACKET: DX 0.000454128 3.22138e-05 DU -0.106456 0.000530538 DUDX -468.185 -0.625212 32.541 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 163.4265 1225.5159 2827.8560 531.8122 -37.6176 -1684.8065 0.0000 7624.6561 0.0000 10650.8426 0.0000 10650.8426 10650.8426 0.0000 LINE MINIMIZER BRACKET: DX 0.000454128 3.22138e-06 DU -0.106456 8.54324e-06 DUDX -468.185 -0.625212 2.69139 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 163.4259 1225.5171 2827.8557 531.8118 -37.6176 -1684.8061 0.0000 7624.6559 0.0000 10650.8426 0.0000 10650.8426 10650.8426 0.0000 LINE MINIMIZER BRACKET: DX 3.22138e-07 2.89924e-06 DU -9.63258e-06 1.81758e-05 DUDX -0.625212 -0.293563 2.69139 LINE MINIMIZER REDUCING GRADIENT FROM 489.472 TO 0.489472 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 164.9730 1225.5416 2831.2795 532.3021 -37.6245 -1685.2561 0.0000 7624.8765 0.0000 10656.0921 0.0000 10656.0921 10656.0921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00343574 DU 0 5.24954 DUDX -489.472 -489.472 3541.74 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 163.4346 1225.3892 2827.9009 531.8344 -37.6185 -1684.8818 0.0000 7624.6822 0.0000 10650.7409 0.0000 10650.7409 10650.7409 0.0000 LINE MINIMIZER BRACKET: DX 0.000416801 0.00301894 DU -0.101684 5.35122 DUDX -489.472 1.37264 3541.74 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 163.4315 1225.4003 2827.8918 531.8317 -37.6184 -1684.8745 0.0000 7624.6795 0.0000 10650.7419 0.0000 10650.7419 10650.7419 0.0000 LINE MINIMIZER BRACKET: DX 4.16801e-05 0.00301894 DU -0.000970643 5.35122 DUDX -47.6701 1.37264 3541.74 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 163.4343 1225.3903 2827.9000 531.8341 -37.6185 -1684.8811 0.0000 7624.6819 0.0000 10650.7409 0.0000 10650.7409 10650.7409 0.0000 LINE MINIMIZER BRACKET: DX 4.16801e-06 0.00301894 DU -2.09939e-05 5.35122 DUDX -3.53123 1.37264 3541.74 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 163.4346 1225.3893 2827.9008 531.8344 -37.6185 -1684.8818 0.0000 7624.6822 0.0000 10650.7409 0.0000 10650.7409 10650.7409 0.0000 LINE MINIMIZER BRACKET: DX 4.463e-07 0.00301894 DU -3.13765e-05 5.35122 DUDX 0.847564 1.37264 3541.74 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 163.4346 1225.3892 2827.9009 531.8344 -37.6185 -1684.8818 0.0000 7624.6822 0.0000 10650.7409 0.0000 10650.7409 10650.7409 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 462.922 TO 0.462922 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 164.8729 1225.5683 2831.1163 532.3507 -37.6275 -1684.9783 0.0000 7624.8698 0.0000 10656.1722 0.0000 10656.1722 10656.1722 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00353186 DU 0 5.43125 DUDX -462.922 -462.922 3531.55 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 163.4352 1225.2907 2827.8952 531.8550 -37.6197 -1684.9131 0.0000 7624.7034 0.0000 10650.6468 0.0000 10650.6468 10650.6468 0.0000 LINE MINIMIZER BRACKET: DX 0.000408598 0.00312326 DU -0.0941272 5.52538 DUDX -462.922 1.95118 3531.55 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 163.4332 1225.2992 2827.8913 531.8524 -37.6195 -1684.9102 0.0000 7624.7013 0.0000 10650.6477 0.0000 10650.6477 10650.6477 0.0000 LINE MINIMIZER BRACKET: DX 4.08598e-05 0.00312326 DU -0.000883607 5.52538 DUDX -44.4869 1.95118 3531.55 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 163.4350 1225.2916 2827.8948 531.8547 -37.6197 -1684.9128 0.0000 7624.7033 0.0000 10650.6468 0.0000 10650.6468 10650.6468 0.0000 LINE MINIMIZER BRACKET: DX 4.08598e-06 0.00312326 DU -3.48934e-05 5.52538 DUDX -2.69216 1.95118 3531.55 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 163.4352 1225.2908 2827.8951 531.8549 -37.6197 -1684.9130 0.0000 7624.7034 0.0000 10650.6468 0.0000 10650.6468 10650.6468 0.0000 LINE MINIMIZER BRACKET: DX 3.67738e-06 4.08598e-07 DU -3.81725e-05 3.27905e-06 DUDX -2.69216 1.48685 1.95118 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 163.4352 1225.2909 2827.8951 531.8549 -37.6197 -1684.9130 0.0000 7624.7034 0.0000 10650.6468 0.0000 10650.6468 10650.6468 0.0000 LINE MINIMIZER BRACKET: DX 3.67738e-07 4.08598e-07 DU -5.44357e-06 3.27905e-06 DUDX 1.06896 1.48685 1.95118 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 163.4352 1225.2908 2827.8951 531.8549 -37.6197 -1684.9130 0.0000 7624.7034 0.0000 10650.6468 0.0000 10650.6468 10650.6468 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 395.051 TO 0.395051 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 165.2637 1225.2190 2830.6544 532.5729 -37.6211 -1684.9362 0.0000 7624.8712 0.0000 10656.0240 0.0000 10656.0240 10656.0240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00402756 DU 0 5.3772 DUDX -395.051 -395.051 3067.38 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 163.4649 1225.1657 2827.8600 531.8983 -37.6199 -1684.9352 0.0000 7624.7221 0.0000 10650.5560 0.0000 10650.5560 10650.5560 0.0000 LINE MINIMIZER BRACKET: DX 0.000459813 0.00356775 DU -0.0907616 5.46796 DUDX -395.051 0.128435 3067.38 LINE MINIMIZER REDUCING GRADIENT FROM 428.168 TO 0.428168 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 165.2555 1224.8657 2831.2193 532.1171 -37.6244 -1684.7229 0.0000 7624.8782 0.0000 10655.9885 0.0000 10655.9885 10655.9885 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00363326 DU 0 5.43244 DUDX -428.168 -428.168 3430.64 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 163.5025 1225.0225 2827.8749 531.8798 -37.6205 -1684.9292 0.0000 7624.7390 0.0000 10650.4691 0.0000 10650.4691 10650.4691 0.0000 LINE MINIMIZER BRACKET: DX 0.000404406 0.00322885 DU -0.0869553 5.5194 DUDX -428.168 -1.68383 3430.64 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 163.5610 1224.9278 2827.9515 531.8728 -37.6209 -1684.9213 0.0000 7624.7526 0.0000 10650.5235 0.0000 10650.5235 10650.5235 0.0000 LINE MINIMIZER BRACKET: DX 0.000404406 0.000322885 DU -0.0869553 0.0544696 DUDX -428.168 -1.68383 339.17 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 163.5072 1225.0123 2827.8800 531.8788 -37.6205 -1684.9286 0.0000 7624.7404 0.0000 10650.4695 0.0000 10650.4695 10650.4695 0.0000 LINE MINIMIZER BRACKET: DX 0.000404406 3.22885e-05 DU -0.0869553 0.000490265 DUDX -428.168 -1.68383 32.3867 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 163.5029 1225.0215 2827.8754 531.8797 -37.6205 -1684.9292 0.0000 7624.7392 0.0000 10650.4691 0.0000 10650.4691 10650.4691 0.0000 LINE MINIMIZER BRACKET: DX 3.22885e-06 2.90597e-05 DU -5.94828e-07 0.00049086 DUDX -1.68383 1.72308 32.3867 LINE MINIMIZER REDUCING GRADIENT FROM 388.41 TO 0.38841 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 165.1188 1225.1350 2830.7953 532.0753 -37.6208 -1684.9056 0.0000 7624.8716 0.0000 10655.4697 0.0000 10655.4697 10655.4697 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00388295 DU 0 5.00061 DUDX -388.41 -388.41 2977.93 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 163.5216 1224.9252 2827.8814 531.8631 -37.6206 -1684.9436 0.0000 7624.7540 0.0000 10650.3812 0.0000 10650.3812 10650.3812 0.0000 LINE MINIMIZER BRACKET: DX 0.000449867 0.00343309 DU -0.087895 5.08851 DUDX -388.41 -2.13926 2977.93 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 163.5650 1224.8710 2827.9447 531.8573 -37.6207 -1684.9516 0.0000 7624.7655 0.0000 10650.4311 0.0000 10650.4311 10650.4311 0.0000 LINE MINIMIZER BRACKET: DX 0.000449867 0.000343309 DU -0.087895 0.0499283 DUDX -388.41 -2.13926 293.11 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 163.5248 1224.9191 2827.8854 531.8622 -37.6206 -1684.9445 0.0000 7624.7552 0.0000 10650.3816 0.0000 10650.3816 10650.3816 0.0000 LINE MINIMIZER BRACKET: DX 0.000449867 3.43309e-05 DU -0.087895 0.000441344 DUDX -388.41 -2.13926 27.3661 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 163.5220 1224.9246 2827.8818 531.8630 -37.6206 -1684.9437 0.0000 7624.7542 0.0000 10650.3812 0.0000 10650.3812 10650.3812 0.0000 LINE MINIMIZER BRACKET: DX 0.000449867 3.43309e-06 DU -0.087895 2.37495e-06 DUDX -388.41 -2.13926 0.811077 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 163.5218 1224.9250 2827.8815 531.8630 -37.6206 -1684.9437 0.0000 7624.7541 0.0000 10650.3812 0.0000 10650.3812 10650.3812 0.0000 LINE MINIMIZER BRACKET: DX 0.000449867 1.2971e-06 DU -0.087895 1.69321e-05 DUDX -388.41 -2.13926 -1.02456 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 163.5216 1224.9252 2827.8814 531.8631 -37.6206 -1684.9436 0.0000 7624.7540 0.0000 10650.3812 0.0000 10650.3812 10650.3812 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 408.576 TO 0.408576 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 164.7616 1225.2963 2830.7824 532.0170 -37.6199 -1684.9097 0.0000 7624.8676 0.0000 10655.1954 0.0000 10655.1954 10655.1954 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00364089 DU 0 4.81425 DUDX -408.576 -408.576 3061.08 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 163.5000 1224.8658 2827.8938 531.8439 -37.6206 -1684.9567 0.0000 7624.7670 0.0000 10650.2932 0.0000 10650.2932 10650.2932 0.0000 LINE MINIMIZER BRACKET: DX 0.000429726 0.00321117 DU -0.0880028 4.90226 DUDX -408.576 -1.0035 3061.08 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 163.5128 1224.8394 2827.9608 531.8360 -37.6206 -1684.9635 0.0000 7624.7767 0.0000 10650.3417 0.0000 10650.3417 10650.3417 0.0000 LINE MINIMIZER BRACKET: DX 0.000429726 0.000321117 DU -0.0880028 0.0485812 DUDX -408.576 -1.0035 303.701 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 163.5001 1224.8625 2827.8983 531.8428 -37.6206 -1684.9575 0.0000 7624.7680 0.0000 10650.2936 0.0000 10650.2936 10650.2936 0.0000 LINE MINIMIZER BRACKET: DX 0.000429726 3.21117e-05 DU -0.0880028 0.000457024 DUDX -408.576 -1.0035 29.4602 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 163.5000 1224.8655 2827.8942 531.8437 -37.6206 -1684.9568 0.0000 7624.7671 0.0000 10650.2932 0.0000 10650.2932 10650.2932 0.0000 LINE MINIMIZER BRACKET: DX 0.000429726 3.21117e-06 DU -0.0880028 2.9573e-06 DUDX -408.576 -1.0035 2.04282 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 163.5000 1224.8658 2827.8939 531.8438 -37.6206 -1684.9567 0.0000 7624.7670 0.0000 10650.2931 0.0000 10650.2931 10650.2931 0.0000 LINE MINIMIZER BRACKET: DX 8.37231e-07 2.37394e-06 DU -4.78574e-06 7.74304e-06 DUDX -1.0035 -0.209249 2.04282 LINE MINIMIZER REDUCING GRADIENT FROM 395.693 TO 0.395693 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 164.2773 1225.1777 2830.0802 532.3053 -37.6206 -1684.7687 0.0000 7624.8855 0.0000 10654.3368 0.0000 10654.3368 10654.3368 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00365938 DU 0 4.04362 DUDX -395.693 -395.693 2604.9 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 163.4590 1224.8028 2827.8516 531.8723 -37.6207 -1684.9492 0.0000 7624.7821 0.0000 10650.1979 0.0000 10650.1979 10650.1979 0.0000 LINE MINIMIZER BRACKET: DX 0.00048244 0.00317694 DU -0.0952362 4.13885 DUDX -395.693 0.740643 2604.9 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 163.4611 1224.8077 2827.8513 531.8690 -37.6207 -1684.9502 0.0000 7624.7806 0.0000 10650.1988 0.0000 10650.1988 10650.1988 0.0000 LINE MINIMIZER BRACKET: DX 4.8244e-05 0.00317694 DU -0.000917382 4.13885 DUDX -38.8724 0.740643 2604.9 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 163.4592 1224.8033 2827.8515 531.8720 -37.6207 -1684.9493 0.0000 7624.7820 0.0000 10650.1979 0.0000 10650.1979 10650.1979 0.0000 LINE MINIMIZER BRACKET: DX 4.8244e-06 0.00317694 DU -6.10183e-06 4.13885 DUDX -3.22039 0.740643 2604.9 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 163.4590 1224.8029 2827.8516 531.8722 -37.6207 -1684.9493 0.0000 7624.7821 0.0000 10650.1979 0.0000 10650.1979 10650.1979 0.0000 LINE MINIMIZER BRACKET: DX 8.90872e-07 0.00317694 DU -3.12487e-06 4.13885 DUDX 0.00920321 0.740643 2604.9 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 163.4590 1224.8028 2827.8516 531.8723 -37.6207 -1684.9492 0.0000 7624.7821 0.0000 10650.1979 0.0000 10650.1979 10650.1979 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 502.38 TO 0.50238 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 164.3969 1224.5131 2829.8879 532.1207 -37.6248 -1684.9612 0.0000 7624.8967 0.0000 10653.2294 0.0000 10653.2294 10653.2294 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00282891 DU 0 3.03144 DUDX -502.38 -502.38 2642.15 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 163.4709 1224.6411 2827.8856 531.8788 -37.6215 -1684.9698 0.0000 7624.7999 0.0000 10650.0849 0.0000 10650.0849 10650.0849 0.0000 LINE MINIMIZER BRACKET: DX 0.000451466 0.00237745 DU -0.112974 3.14442 DUDX -502.38 1.62743 2642.15 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 163.4673 1224.6553 2827.8772 531.8776 -37.6214 -1684.9681 0.0000 7624.7981 0.0000 10650.0860 0.0000 10650.0860 10650.0860 0.0000 LINE MINIMIZER BRACKET: DX 4.51466e-05 0.00237745 DU -0.00106579 3.14442 DUDX -48.702 1.62743 2642.15 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 163.4705 1224.6425 2827.8847 531.8787 -37.6214 -1684.9696 0.0000 7624.7997 0.0000 10650.0850 0.0000 10650.0850 10650.0850 0.0000 LINE MINIMIZER BRACKET: DX 4.51466e-06 0.00237745 DU -1.50203e-05 3.14442 DUDX -3.40486 1.62743 2642.15 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 163.4708 1224.6413 2827.8854 531.8788 -37.6215 -1684.9698 0.0000 7624.7998 0.0000 10650.0849 0.0000 10650.0849 10650.0849 0.0000 LINE MINIMIZER BRACKET: DX 3.77317e-06 7.41482e-07 DU -2.42626e-05 9.24228e-06 DUDX -3.40486 0.800952 1.62743 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 163.4708 1224.6414 2827.8853 531.8788 -37.6215 -1684.9698 0.0000 7624.7998 0.0000 10650.0849 0.0000 10650.0849 10650.0849 0.0000 LINE MINIMIZER BRACKET: DX 3.77317e-07 7.41482e-07 DU -2.58901e-06 9.24228e-06 DUDX 0.380371 0.800952 1.62743 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 163.4708 1224.6413 2827.8854 531.8788 -37.6215 -1684.9698 0.0000 7624.7998 0.0000 10650.0849 0.0000 10650.0849 10650.0849 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 481.238 TO 0.481238 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 164.4701 1224.3094 2830.2350 532.1058 -37.6234 -1684.9425 0.0000 7624.9352 0.0000 10653.4897 0.0000 10653.4897 10653.4897 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00291181 DU 0 3.40478 DUDX -481.238 -481.238 2823.37 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 163.4817 1224.4851 2827.9240 531.8776 -37.6218 -1684.9828 0.0000 7624.8191 0.0000 10649.9828 0.0000 10649.9828 10649.9828 0.0000 LINE MINIMIZER BRACKET: DX 0.00042449 0.00248732 DU -0.102131 3.50691 DUDX -481.238 -0.0763937 2823.37 LINE MINIMIZER REDUCING GRADIENT FROM 433.171 TO 0.433171 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 164.3139 1225.0469 2830.3332 532.0122 -37.6159 -1684.8983 0.0000 7624.9769 0.0000 10654.1689 0.0000 10654.1689 10654.1689 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00320299 DU 0 4.1861 DUDX -433.171 -433.171 3058.8 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 163.4465 1224.4540 2827.9071 531.8592 -37.6212 -1684.9877 0.0000 7624.8382 0.0000 10649.8961 0.0000 10649.8961 10649.8961 0.0000 LINE MINIMIZER BRACKET: DX 0.000398667 0.00280433 DU -0.0867193 4.27282 DUDX -433.171 -1.77524 3058.8 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 163.4449 1224.4492 2827.9492 531.8523 -37.6207 -1684.9885 0.0000 7624.8518 0.0000 10649.9382 0.0000 10649.9382 10649.9382 0.0000 LINE MINIMIZER BRACKET: DX 0.000398667 0.000280433 DU -0.0867193 0.0421081 DUDX -433.171 -1.77524 302.016 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 163.4454 1224.4529 2827.9093 531.8583 -37.6211 -1684.9879 0.0000 7624.8396 0.0000 10649.8964 0.0000 10649.8964 10649.8964 0.0000 LINE MINIMIZER BRACKET: DX 0.000398667 2.80433e-05 DU -0.0867193 0.000371621 DUDX -433.171 -1.77524 28.59 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 163.4463 1224.4539 2827.9073 531.8591 -37.6212 -1684.9877 0.0000 7624.8384 0.0000 10649.8961 0.0000 10649.8961 10649.8961 0.0000 LINE MINIMIZER BRACKET: DX 2.80433e-06 2.52389e-05 DU -1.20609e-05 0.000383682 DUDX -1.77524 1.26114 28.59 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 163.4464 1224.4539 2827.9072 531.8591 -37.6212 -1684.9877 0.0000 7624.8384 0.0000 10649.8961 0.0000 10649.8961 10649.8961 0.0000 LINE MINIMIZER BRACKET: DX 3.17933e-07 2.52389e-05 DU -4.92782e-06 0.000383682 DUDX 0.916902 1.26114 28.59 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 163.4463 1224.4539 2827.9073 531.8591 -37.6212 -1684.9877 0.0000 7624.8384 0.0000 10649.8961 0.0000 10649.8961 10649.8961 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 385.854 TO 0.385854 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 164.4548 1225.0154 2830.2479 532.5649 -37.6001 -1684.9673 0.0000 7625.0186 0.0000 10654.7343 0.0000 10654.7343 10654.7343 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0035618 DU 0 4.83823 DUDX -385.854 -385.854 3115.51 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 163.4116 1224.4091 2827.8581 531.9016 -37.6189 -1684.9997 0.0000 7624.8579 0.0000 10649.8197 0.0000 10649.8197 10649.8197 0.0000 LINE MINIMIZER BRACKET: DX 0.000393968 0.00316783 DU -0.076378 4.91461 DUDX -385.854 -1.88762 3115.51 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 163.4095 1224.3923 2827.8742 531.9422 -37.6171 -1685.0068 0.0000 7624.8737 0.0000 10649.8680 0.0000 10649.8680 10649.8680 0.0000 LINE MINIMIZER BRACKET: DX 0.000393968 0.000316783 DU -0.076378 0.0483558 DUDX -385.854 -1.88762 307.266 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 163.4104 1224.4066 2827.8575 531.9055 -37.6188 -1685.0005 0.0000 7624.8595 0.0000 10649.8201 0.0000 10649.8201 10649.8201 0.0000 LINE MINIMIZER BRACKET: DX 0.000393968 3.16783e-05 DU -0.076378 0.000439435 DUDX -385.854 -1.88762 29.0101 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 163.4115 1224.4088 2827.8580 531.9020 -37.6189 -1684.9998 0.0000 7624.8581 0.0000 10649.8197 0.0000 10649.8197 10649.8197 0.0000 LINE MINIMIZER BRACKET: DX 0.000393968 3.16783e-06 DU -0.076378 1.02568e-05 DUDX -385.854 -1.88762 1.20197 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 163.4116 1224.4090 2827.8581 531.9017 -37.6189 -1684.9997 0.0000 7624.8579 0.0000 10649.8197 0.0000 10649.8197 10649.8197 0.0000 LINE MINIMIZER BRACKET: DX 5.83335e-07 2.5845e-06 DU -1.67264e-05 2.69832e-05 DUDX -1.88762 -1.3187 1.20197 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 163.4116 1224.4090 2827.8581 531.9017 -37.6189 -1684.9997 0.0000 7624.8579 0.0000 10649.8197 0.0000 10649.8197 10649.8197 0.0000 LINE MINIMIZER BRACKET: DX 2.5845e-07 2.32605e-06 DU -1.49754e-05 4.19585e-05 DUDX -1.3187 -1.06662 1.20197 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 163.4116 1224.4090 2827.8581 531.9018 -37.6189 -1684.9997 0.0000 7624.8579 0.0000 10649.8197 0.0000 10649.8197 10649.8197 0.0000 LINE MINIMIZER BRACKET: DX 2.5845e-07 2.32605e-07 DU -1.49754e-05 7.3882e-06 DUDX -1.3187 -1.06662 -0.839765 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 163.4116 1224.4090 2827.8581 531.9017 -37.6189 -1684.9997 0.0000 7624.8579 0.0000 10649.8197 0.0000 10649.8197 10649.8197 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 317.863 TO 0.317863 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 164.9627 1224.6248 2831.4947 532.1444 -37.6014 -1684.7228 0.0000 7625.0596 0.0000 10655.9620 0.0000 10655.9620 10655.9620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00434784 DU 0 6.14233 DUDX -317.863 -317.863 3149.94 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 163.4029 1224.3141 2827.8770 531.8876 -37.6172 -1684.9856 0.0000 7624.8777 0.0000 10649.7565 0.0000 10649.7565 10649.7565 0.0000 LINE MINIMIZER BRACKET: DX 0.000434784 0.00391305 DU -0.0631075 6.20544 DUDX -317.863 27.5269 3149.94 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 163.4022 1224.3225 2827.8717 531.8886 -37.6174 -1684.9871 0.0000 7624.8757 0.0000 10649.7561 0.0000 10649.7561 10649.7561 0.0000 LINE MINIMIZER BRACKET: DX 0.000391305 4.34784e-05 DU -0.0635482 0.000440695 DUDX -317.863 -7.01693 27.5269 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 163.4023 1224.3207 2827.8727 531.8884 -37.6174 -1684.9868 0.0000 7624.8761 0.0000 10649.7561 0.0000 10649.7561 10649.7561 0.0000 LINE MINIMIZER BRACKET: DX 8.89311e-06 3.45853e-05 DU -3.34235e-05 0.000474118 DUDX -7.01693 0.0485943 27.5269 LINE MINIMIZER REDUCING GRADIENT FROM 274.925 TO 0.274925 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 165.2750 1224.6264 2831.4729 532.5813 -37.6072 -1685.0501 0.0000 7625.0901 0.0000 10656.3883 0.0000 10656.3883 10656.3883 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00503076 DU 0 6.63226 DUDX -274.925 -274.925 2909.57 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 163.4181 1224.2215 2827.8680 531.9165 -37.6164 -1685.0067 0.0000 7624.8971 0.0000 10649.6981 0.0000 10649.6981 10649.6981 0.0000 LINE MINIMIZER BRACKET: DX 0.000503076 0.00452769 DU -0.057934 6.6902 DUDX -274.925 44.4244 2909.57 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 163.4136 1224.2336 2827.8638 531.9121 -37.6166 -1685.0041 0.0000 7624.8942 0.0000 10649.6966 0.0000 10649.6966 10649.6966 0.0000 LINE MINIMIZER BRACKET: DX 0.000433054 7.00224e-05 DU -0.0595171 0.00158311 DUDX -274.925 -0.00263938 44.4244 LINE MINIMIZER REDUCING GRADIENT FROM 260.256 TO 0.260256 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 165.4742 1225.8002 2830.7603 532.3195 -37.6062 -1685.0967 0.0000 7625.1320 0.0000 10656.7833 0.0000 10656.7833 10656.7833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00534589 DU 0 7.08672 DUDX -260.256 -260.256 2908.32 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 163.4236 1224.2506 2827.7812 531.9119 -37.6156 -1685.0268 0.0000 7624.9175 0.0000 10649.6425 0.0000 10649.6425 10649.6425 0.0000 LINE MINIMIZER BRACKET: DX 0.000534589 0.0048113 DU -0.054078 7.14079 DUDX -260.256 57.8043 2908.32 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 163.4185 1224.2452 2827.7901 531.9113 -37.6158 -1685.0229 0.0000 7624.9133 0.0000 10649.6397 0.0000 10649.6397 10649.6397 0.0000 LINE MINIMIZER BRACKET: DX 0.000437391 9.71976e-05 DU -0.0569031 0.00282511 DUDX -260.256 0.00794991 57.8043 LINE MINIMIZER REDUCING GRADIENT FROM 252.909 TO 0.252909 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 165.3068 1224.4140 2831.9579 533.3024 -37.6053 -1685.2173 0.0000 7625.1579 0.0000 10657.3164 0.0000 10657.3164 10657.3164 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00554082 DU 0 7.67673 DUDX -252.909 -252.909 3024.84 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 163.4207 1224.1204 2827.7797 532.0036 -37.6148 -1685.0564 0.0000 7624.9373 0.0000 10649.5904 0.0000 10649.5904 10649.5904 0.0000 LINE MINIMIZER BRACKET: DX 0.000554082 0.00498674 DU -0.0492857 7.72601 DUDX -252.909 74.9389 3024.84 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 163.4165 1224.1462 2827.7737 531.9816 -37.6150 -1685.0490 0.0000 7624.9318 0.0000 10649.5856 0.0000 10649.5856 10649.5856 0.0000 LINE MINIMIZER BRACKET: DX 0.000427404 0.000126678 DU -0.0540515 0.00476586 DUDX -252.909 0.00049555 74.9389 LINE MINIMIZER REDUCING GRADIENT FROM 262.638 TO 0.262638 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 164.6856 1225.7848 2831.1203 532.6760 -37.6008 -1684.6887 0.0000 7625.1956 0.0000 10657.1728 0.0000 10657.1728 10657.1728 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00536931 DU 0 7.58724 DUDX -262.638 -262.638 3098.5 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 163.3522 1224.1603 2827.7004 532.0042 -37.6137 -1685.0268 0.0000 7624.9577 0.0000 10649.5342 0.0000 10649.5342 10649.5342 0.0000 LINE MINIMIZER BRACKET: DX 0.000536931 0.00483238 DU -0.0514045 7.63865 DUDX -262.638 71.1976 3098.5 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 163.3624 1224.1545 2827.7084 531.9985 -37.6140 -1685.0318 0.0000 7624.9521 0.0000 10649.5301 0.0000 10649.5301 10649.5301 0.0000 LINE MINIMIZER BRACKET: DX 0.000422431 0.0001145 DU -0.0554783 0.00407379 DUDX -262.638 -0.0203086 71.1976 LINE MINIMIZER REDUCING GRADIENT FROM 245.284 TO 0.245284 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 164.7239 1224.8651 2830.7309 533.9829 -37.6011 -1684.9427 0.0000 7625.2153 0.0000 10656.9744 0.0000 10656.9744 10656.9744 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00579531 DU 0 7.44427 DUDX -245.284 -245.284 2826.95 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 163.2910 1224.0772 2827.6289 532.1499 -37.6128 -1685.0360 0.0000 7624.9779 0.0000 10649.4761 0.0000 10649.4761 10649.4761 0.0000 LINE MINIMIZER BRACKET: DX 0.000579531 0.00521578 DU -0.0540391 7.49831 DUDX -245.284 58.8576 2826.95 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 163.3013 1224.0896 2827.6376 532.1198 -37.6130 -1685.0354 0.0000 7624.9729 0.0000 10649.4728 0.0000 10649.4728 10649.4728 0.0000 LINE MINIMIZER BRACKET: DX 0.000467404 0.000112127 DU -0.0573322 0.00329315 DUDX -245.284 -0.0277046 58.8576 LINE MINIMIZER REDUCING GRADIENT FROM 241.882 TO 0.241882 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 164.8711 1226.3449 2831.9023 532.0035 -37.5991 -1685.3799 0.0000 7625.2438 0.0000 10657.3866 0.0000 10657.3866 10657.3866 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00595032 DU 0 7.9138 DUDX -241.882 -241.882 2910.18 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 163.2465 1224.1803 2827.6301 532.0601 -37.6117 -1685.0828 0.0000 7624.9994 0.0000 10649.4220 0.0000 10649.4220 10649.4220 0.0000 LINE MINIMIZER BRACKET: DX 0.000595032 0.00535529 DU -0.0507545 7.96456 DUDX -241.882 71.3953 2910.18 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 163.2549 1224.1570 2827.6233 532.0728 -37.6120 -1685.0722 0.0000 7624.9934 0.0000 10649.4172 0.0000 10649.4172 10649.4172 0.0000 LINE MINIMIZER BRACKET: DX 0.000459472 0.00013556 DU -0.0555664 0.00481191 DUDX -241.882 0.00126129 71.3953 LINE MINIMIZER REDUCING GRADIENT FROM 266.843 TO 0.266843 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 165.4759 1225.6815 2829.8762 533.0432 -37.5965 -1685.2843 0.0000 7625.2628 0.0000 10656.4589 0.0000 10656.4589 10656.4589 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00546022 DU 0 7.04167 DUDX -266.843 -266.843 2847.97 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 163.2407 1224.1802 2827.5002 532.1309 -37.6105 -1685.1046 0.0000 7625.0198 0.0000 10649.3565 0.0000 10649.3565 10649.3565 0.0000 LINE MINIMIZER BRACKET: DX 0.000546022 0.0049142 DU -0.0607018 7.10237 DUDX -266.843 44.4996 2847.97 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 163.2395 1224.1751 2827.5130 532.1220 -37.6107 -1685.1001 0.0000 7625.0160 0.0000 10649.3548 0.0000 10649.3548 10649.3548 0.0000 LINE MINIMIZER BRACKET: DX 0.00046798 7.80423e-05 DU -0.0624644 0.00176256 DUDX -266.843 0.00911362 44.4996 LINE MINIMIZER REDUCING GRADIENT FROM 283.765 TO 0.283765 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 163.6942 1226.5675 2831.1780 531.6972 -37.6012 -1685.1988 0.0000 7625.2728 0.0000 10655.6098 0.0000 10655.6098 10655.6098 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00519033 DU 0 6.25505 DUDX -283.765 -283.765 2692.81 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 163.1697 1224.3340 2827.4319 532.0385 -37.6099 -1685.1204 0.0000 7625.0411 0.0000 10649.2849 0.0000 10649.2849 10649.2849 0.0000 LINE MINIMIZER BRACKET: DX 0.000519033 0.0046713 DU -0.0698273 6.32488 DUDX -283.765 14.5816 2692.81 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 163.1755 1224.3173 2827.4355 532.0464 -37.6099 -1685.1184 0.0000 7625.0385 0.0000 10649.2850 0.0000 10649.2850 10649.2850 0.0000 LINE MINIMIZER BRACKET: DX 5.19033e-05 0.0046713 DU -1.81046e-05 6.32488 DUDX -15.2381 14.5816 2692.81 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 163.1725 1224.3259 2827.4335 532.0423 -37.6099 -1685.1194 0.0000 7625.0398 0.0000 10649.2847 0.0000 10649.2847 10649.2847 0.0000 LINE MINIMIZER BRACKET: DX 2.6558e-05 2.53454e-05 DU -0.000210291 0.000192186 DUDX -15.2381 0.0204619 14.5816 LINE MINIMIZER REDUCING GRADIENT FROM 552.496 TO 0.552496 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 163.3591 1225.1571 2829.4541 532.5297 -37.6047 -1685.4844 0.0000 7625.3017 0.0000 10652.7125 0.0000 10652.7125 10652.7125 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00348388 DU 0 3.42777 DUDX -552.496 -552.496 2522.7 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 163.0425 1224.3647 2827.3426 532.0864 -37.6091 -1685.2011 0.0000 7625.0859 0.0000 10649.1118 0.0000 10649.1118 10649.1118 0.0000 LINE MINIMIZER BRACKET: DX 0.000626412 0.00285747 DU -0.172952 3.60072 DUDX -552.496 0.134934 2522.7 LINE MINIMIZER REDUCING GRADIENT FROM 824.55 TO 0.82455 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 163.1884 1226.1708 2829.3098 531.6037 -37.5920 -1685.3524 0.0000 7625.3556 0.0000 10652.6840 0.0000 10652.6840 10652.6840 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00234597 DU 0 3.57217 DUDX -824.55 -824.55 3889.18 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 162.9448 1224.5902 2827.1662 531.9575 -37.6063 -1685.2436 0.0000 7625.1322 0.0000 10648.9410 0.0000 10648.9410 10648.9410 0.0000 LINE MINIMIZER BRACKET: DX 0.000412054 0.00193392 DU -0.170748 3.74291 DUDX -824.55 -3.91553 3889.18 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 162.9167 1224.7095 2827.1600 531.9035 -37.6049 -1685.2612 0.0000 7625.1541 0.0000 10648.9776 0.0000 10648.9776 10648.9776 0.0000 LINE MINIMIZER BRACKET: DX 0.000412054 0.000193392 DU -0.170748 0.0365186 DUDX -824.55 -3.91553 381.95 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 162.9414 1224.6018 2827.1634 531.9519 -37.6061 -1685.2454 0.0000 7625.1344 0.0000 10648.9413 0.0000 10648.9413 10648.9413 0.0000 LINE MINIMIZER BRACKET: DX 0.000412054 1.93392e-05 DU -0.170748 0.00026211 DUDX -824.55 -3.91553 34.6479 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 162.9444 1224.5915 2827.1658 531.9568 -37.6062 -1685.2438 0.0000 7625.1324 0.0000 10648.9410 0.0000 10648.9410 10648.9410 0.0000 LINE MINIMIZER BRACKET: DX 2.16738e-06 1.71718e-05 DU -2.79279e-05 0.000290038 DUDX -3.91553 0.406121 34.6479 LINE MINIMIZER REDUCING GRADIENT FROM 873.789 TO 0.873789 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 163.5744 1224.8411 2828.4574 532.8655 -37.5835 -1685.5982 0.0000 7625.4198 0.0000 10651.9765 0.0000 10651.9765 10651.9765 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00223359 DU 0 3.03548 DUDX -873.789 -873.789 3619.48 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 162.9197 1224.5402 2826.9414 532.0913 -37.6020 -1685.3297 0.0000 7625.1875 0.0000 10648.7485 0.0000 10648.7485 10648.7485 0.0000 LINE MINIMIZER BRACKET: DX 0.000437048 0.00179654 DU -0.192498 3.22798 DUDX -873.789 -6.49131 3619.48 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 162.9298 1224.5331 2826.9165 532.1527 -37.6002 -1685.3627 0.0000 7625.2103 0.0000 10648.7795 0.0000 10648.7795 10648.7795 0.0000 LINE MINIMIZER BRACKET: DX 0.000437048 0.000179654 DU -0.192498 0.0309427 DUDX -873.789 -6.49131 351.315 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 162.9202 1224.5392 2826.9372 532.0973 -37.6018 -1685.3331 0.0000 7625.1898 0.0000 10648.7487 0.0000 10648.7487 10648.7487 0.0000 LINE MINIMIZER BRACKET: DX 0.000437048 1.79654e-05 DU -0.192498 0.000187722 DUDX -873.789 -6.49131 29.2526 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 162.9198 1224.5400 2826.9406 532.0924 -37.6019 -1685.3303 0.0000 7625.1879 0.0000 10648.7485 0.0000 10648.7485 10648.7485 0.0000 LINE MINIMIZER BRACKET: DX 3.44204e-06 1.45234e-05 DU -2.3344e-05 0.000211066 DUDX -6.49131 0.356337 29.2526 LINE MINIMIZER REDUCING GRADIENT FROM 835.493 TO 0.835493 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 163.4003 1226.8975 2829.1190 530.6200 -37.5776 -1685.4966 0.0000 7625.5072 0.0000 10652.4699 0.0000 10652.4699 10652.4699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238402 DU 0 3.72136 DUDX -835.493 -835.493 3983.44 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 162.8572 1224.8491 2826.8099 531.7882 -37.5978 -1685.3754 0.0000 7625.2424 0.0000 10648.5736 0.0000 10648.5736 10648.5736 0.0000 LINE MINIMIZER BRACKET: DX 0.000415579 0.00196844 DU -0.174865 3.89622 DUDX -835.493 -5.63139 3983.44 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 162.8486 1225.0104 2826.8231 531.6511 -37.5959 -1685.3944 0.0000 7625.2684 0.0000 10648.6113 0.0000 10648.6113 10648.6113 0.0000 LINE MINIMIZER BRACKET: DX 0.000415579 0.000196844 DU -0.174865 0.0376585 DUDX -835.493 -5.63139 388.578 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 162.8557 1224.8648 2826.8090 531.7743 -37.5976 -1685.3774 0.0000 7625.2450 0.0000 10648.5739 0.0000 10648.5739 10648.5739 0.0000 LINE MINIMIZER BRACKET: DX 0.000415579 1.96844e-05 DU -0.174865 0.000254221 DUDX -835.493 -5.63139 33.754 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 162.8570 1224.8515 2826.8097 531.7861 -37.5978 -1685.3757 0.0000 7625.2428 0.0000 10648.5736 0.0000 10648.5736 10648.5736 0.0000 LINE MINIMIZER BRACKET: DX 2.98849e-06 1.66959e-05 DU -1.48018e-05 0.000269023 DUDX -5.63139 0.347635 33.754 LINE MINIMIZER REDUCING GRADIENT FROM 747.427 TO 0.747427 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 163.5815 1225.4166 2828.7592 532.7946 -37.5727 -1685.7810 0.0000 7625.5909 0.0000 10652.7890 0.0000 10652.7890 10652.7890 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0027529 DU 0 4.21539 DUDX -747.427 -747.427 3816.8 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 162.8172 1224.8416 2826.5973 531.9015 -37.5938 -1685.4578 0.0000 7625.2987 0.0000 10648.4047 0.0000 10648.4047 10648.4047 0.0000 LINE MINIMIZER BRACKET: DX 0.000451487 0.00230141 DU -0.168876 4.38426 DUDX -747.427 -0.672639 3816.8 LINE MINIMIZER REDUCING GRADIENT FROM 799.774 TO 0.799774 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 163.7302 1226.4605 2829.3084 531.2309 -37.5669 -1685.3641 0.0000 7625.6898 0.0000 10653.4888 0.0000 10653.4888 10653.4888 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00266418 DU 0 5.08408 DUDX -799.774 -799.774 4617.52 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 162.7778 1224.9760 2826.4307 531.7560 -37.5900 -1685.4581 0.0000 7625.3553 0.0000 10648.2476 0.0000 10648.2476 10648.2476 0.0000 LINE MINIMIZER BRACKET: DX 0.000393404 0.00227078 DU -0.157151 5.24123 DUDX -799.774 0.668177 4617.52 LINE MINIMIZER REDUCING GRADIENT FROM 689.947 TO 0.689947 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 163.9729 1224.5149 2830.2896 532.9043 -37.5644 -1685.8861 0.0000 7625.7917 0.0000 10654.0230 0.0000 10654.0230 10654.0230 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00320549 DU 0 5.77538 DUDX -689.947 -689.947 4285.82 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 162.7869 1224.8035 2826.3481 531.8600 -37.5866 -1685.5311 0.0000 7625.4144 0.0000 10648.0951 0.0000 10648.0951 10648.0951 0.0000 LINE MINIMIZER BRACKET: DX 0.000443803 0.00276168 DU -0.152475 5.92785 DUDX -689.947 2.56611 4285.82 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 162.7837 1224.8192 2826.3474 531.8488 -37.5870 -1685.5240 0.0000 7625.4085 0.0000 10648.0966 0.0000 10648.0966 10648.0966 0.0000 LINE MINIMIZER BRACKET: DX 4.43803e-05 0.00276168 DU -0.00144207 5.92785 DUDX -66.6013 2.56611 4285.82 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 162.7865 1224.8051 2826.3479 531.8588 -37.5867 -1685.5304 0.0000 7625.4138 0.0000 10648.0951 0.0000 10648.0951 10648.0951 0.0000 LINE MINIMIZER BRACKET: DX 4.43803e-06 0.00276168 DU -1.13413e-05 5.92785 DUDX -4.34985 2.56611 4285.82 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 162.7868 1224.8039 2826.3480 531.8597 -37.5867 -1685.5309 0.0000 7625.4143 0.0000 10648.0951 0.0000 10648.0951 10648.0951 0.0000 LINE MINIMIZER BRACKET: DX 1.11181e-06 0.00276168 DU -5.15856e-06 5.92785 DUDX 0.833541 2.56611 4285.82 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 162.7869 1224.8035 2826.3481 531.8600 -37.5866 -1685.5311 0.0000 7625.4144 0.0000 10648.0951 0.0000 10648.0951 10648.0951 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 768.057 TO 0.768057 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 163.8219 1226.3514 2828.9417 531.3466 -37.5583 -1685.8466 0.0000 7625.9081 0.0000 10652.9648 0.0000 10652.9648 10652.9648 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00296912 DU 0 4.86965 DUDX -768.057 -768.057 4060.24 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 162.7828 1224.9273 2826.1643 531.7263 -37.5823 -1685.5972 0.0000 7625.4916 0.0000 10647.9128 0.0000 10647.9128 10647.9128 0.0000 LINE MINIMIZER BRACKET: DX 0.000473485 0.00249563 DU -0.182349 5.052 DUDX -768.057 -2.09895 4060.24 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 162.8062 1225.0114 2826.1585 531.6638 -37.5800 -1685.6297 0.0000 7625.5326 0.0000 10647.9627 0.0000 10647.9627 10647.9627 0.0000 LINE MINIMIZER BRACKET: DX 0.000473485 0.000249563 DU -0.182349 0.0499001 DUDX -768.057 -2.09895 401.97 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 162.7843 1224.9351 2826.1609 531.7198 -37.5821 -1685.6005 0.0000 7625.4957 0.0000 10647.9132 0.0000 10647.9132 10647.9132 0.0000 LINE MINIMIZER BRACKET: DX 0.000473485 2.49563e-05 DU -0.182349 0.000472784 DUDX -768.057 -2.09895 38.2948 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 162.7829 1224.9280 2826.1639 531.7257 -37.5823 -1685.5975 0.0000 7625.4920 0.0000 10647.9128 0.0000 10647.9128 10647.9128 0.0000 LINE MINIMIZER BRACKET: DX 2.49563e-06 2.24607e-05 DU -2.11492e-07 0.000472996 DUDX -2.09895 1.94032 38.2948 LINE MINIMIZER REDUCING GRADIENT FROM 936.994 TO 0.936994 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 164.1869 1225.1600 2828.2498 532.8478 -37.5637 -1686.1575 0.0000 7626.0078 0.0000 10652.7312 0.0000 10652.7312 10652.7312 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250521 DU 0 4.81841 DUDX -936.994 -936.994 4800.16 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 162.8154 1224.8393 2825.9179 531.8574 -37.5795 -1685.7056 0.0000 7625.5749 0.0000 10647.7199 0.0000 10647.7199 10647.7199 0.0000 LINE MINIMIZER BRACKET: DX 0.000410328 0.00209488 DU -0.192821 5.01123 DUDX -936.994 -2.74807 4800.16 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 162.8611 1224.8132 2825.8814 531.9326 -37.5780 -1685.7584 0.0000 7625.6174 0.0000 10647.7694 0.0000 10647.7694 10647.7694 0.0000 LINE MINIMIZER BRACKET: DX 0.000410328 0.000209488 DU -0.192821 0.0494308 DUDX -936.994 -2.74807 474.595 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 162.8191 1224.8361 2825.9116 531.8647 -37.5793 -1685.7109 0.0000 7625.5791 0.0000 10647.7204 0.0000 10647.7204 10647.7204 0.0000 LINE MINIMIZER BRACKET: DX 0.000410328 2.09488e-05 DU -0.192821 0.000451571 DUDX -936.994 -2.74807 44.9717 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 162.8158 1224.8390 2825.9173 531.8582 -37.5794 -1685.7061 0.0000 7625.5753 0.0000 10647.7199 0.0000 10647.7199 10647.7199 0.0000 LINE MINIMIZER BRACKET: DX 2.09488e-06 1.88539e-05 DU -2.97706e-06 0.000454548 DUDX -2.74807 2.02376 44.9717 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 162.8157 1224.8391 2825.9175 531.8580 -37.5795 -1685.7059 0.0000 7625.5751 0.0000 10647.7199 0.0000 10647.7199 10647.7199 0.0000 LINE MINIMIZER BRACKET: DX 1.47954e-06 6.1534e-07 DU -2.19801e-05 1.9003e-05 DUDX -2.74807 0.622108 2.02376 LINE MINIMIZER REDUCING GRADIENT FROM 785.5 TO 0.7855 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 164.0246 1226.5925 2830.7109 530.8083 -37.5662 -1686.1186 0.0000 7626.1651 0.0000 10654.6165 0.0000 10654.6165 10654.6165 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0031092 DU 0 6.89657 DUDX -785.5 -785.5 5244.22 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 162.8090 1224.9701 2825.8225 531.6591 -37.5779 -1685.7741 0.0000 7625.6508 0.0000 10647.5594 0.0000 10647.5594 10647.5594 0.0000 LINE MINIMIZER BRACKET: DX 0.000406556 0.00270265 DU -0.160555 7.05713 DUDX -785.5 -4.15792 5244.22 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 162.8313 1225.0735 2825.8793 531.5371 -37.5769 -1685.8171 0.0000 7625.7013 0.0000 10647.6285 0.0000 10647.6285 10647.6285 0.0000 LINE MINIMIZER BRACKET: DX 0.000406556 0.000270265 DU -0.160555 0.0691718 DUDX -785.5 -4.15792 516.234 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 162.8102 1224.9798 2825.8239 531.6465 -37.5778 -1685.7784 0.0000 7625.6558 0.0000 10647.5600 0.0000 10647.5600 10647.5600 0.0000 LINE MINIMIZER BRACKET: DX 0.000406556 2.70265e-05 DU -0.160555 0.000595129 DUDX -785.5 -4.15792 47.8439 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 162.8091 1224.9710 2825.8226 531.6578 -37.5779 -1685.7745 0.0000 7625.6513 0.0000 10647.5594 0.0000 10647.5594 10647.5594 0.0000 LINE MINIMIZER BRACKET: DX 0.000406556 2.70265e-06 DU -0.160555 2.6911e-06 DUDX -785.5 -4.15792 1.04189 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 162.8090 1224.9704 2825.8225 531.6586 -37.5779 -1685.7742 0.0000 7625.6510 0.0000 10647.5593 0.0000 10647.5593 10647.5593 0.0000 LINE MINIMIZER BRACKET: DX 1.09024e-06 1.61241e-06 DU -1.75238e-05 2.02149e-05 DUDX -4.15792 -2.06034 1.04189 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 162.8090 1224.9705 2825.8225 531.6585 -37.5779 -1685.7743 0.0000 7625.6510 0.0000 10647.5594 0.0000 10647.5594 10647.5594 0.0000 LINE MINIMIZER BRACKET: DX 1.09024e-06 1.61241e-07 DU -1.75238e-05 4.83298e-06 DUDX -4.15792 -2.06034 -1.75008 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 162.8090 1224.9704 2825.8225 531.6586 -37.5779 -1685.7742 0.0000 7625.6510 0.0000 10647.5593 0.0000 10647.5593 10647.5593 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 884.508 TO 0.884508 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 163.8623 1225.0605 2828.1629 532.0643 -37.5535 -1686.8350 0.0000 7626.2915 0.0000 10651.0529 0.0000 10651.0529 10651.0529 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00287658 DU 0 3.49357 DUDX -884.508 -884.508 3325.53 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 162.8372 1224.8579 2825.7136 531.6880 -37.5731 -1686.0166 0.0000 7625.7835 0.0000 10647.2906 0.0000 10647.2906 10647.2906 0.0000 LINE MINIMIZER BRACKET: DX 0.00060609 0.00227049 DU -0.268728 3.7623 DUDX -884.508 -2.12432 3325.53 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 162.8741 1224.8337 2825.7557 531.7068 -37.5712 -1686.1049 0.0000 7625.8335 0.0000 10647.3277 0.0000 10647.3277 10647.3277 0.0000 LINE MINIMIZER BRACKET: DX 0.00060609 0.000227049 DU -0.268728 0.0370669 DUDX -884.508 -2.12432 328.612 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 162.8403 1224.8550 2825.7158 531.6897 -37.5729 -1686.0255 0.0000 7625.7885 0.0000 10647.2910 0.0000 10647.2910 10647.2910 0.0000 LINE MINIMIZER BRACKET: DX 0.00060609 2.27049e-05 DU -0.268728 0.000337052 DUDX -884.508 -2.12432 30.9413 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 162.8375 1224.8576 2825.7138 531.6882 -37.5731 -1686.0175 0.0000 7625.7840 0.0000 10647.2906 0.0000 10647.2906 10647.2906 0.0000 LINE MINIMIZER BRACKET: DX 0.00060609 2.27049e-06 DU -0.268728 1.46076e-05 DUDX -884.508 -2.12432 1.18219 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 162.8372 1224.8578 2825.7136 531.6881 -37.5731 -1686.0167 0.0000 7625.7836 0.0000 10647.2906 0.0000 10647.2906 10647.2906 0.0000 LINE MINIMIZER BRACKET: DX 0.00060609 2.81799e-07 DU -0.268728 5.21944e-06 DUDX -884.508 -2.12432 -1.71392 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 162.8372 1224.8579 2825.7136 531.6880 -37.5731 -1686.0166 0.0000 7625.7835 0.0000 10647.2906 0.0000 10647.2906 10647.2906 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1480.39 TO 1.48039 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 163.5707 1226.3809 2828.0439 531.5761 -37.5551 -1687.1877 0.0000 7626.4702 0.0000 10651.2990 0.0000 10651.2990 10651.2990 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00195055 DU 0 4.00837 DUDX -1480.39 -1480.39 5611.08 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 162.8421 1225.0449 2825.4274 531.5997 -37.5696 -1686.2819 0.0000 7625.9249 0.0000 10646.9874 0.0000 10646.9874 10646.9874 0.0000 LINE MINIMIZER BRACKET: DX 0.00040838 0.00154217 DU -0.303176 4.31155 DUDX -1480.39 -4.22533 5611.08 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 162.8644 1225.1335 2825.4258 531.5753 -37.5683 -1686.3795 0.0000 7625.9786 0.0000 10647.0298 0.0000 10647.0298 10647.0298 0.0000 LINE MINIMIZER BRACKET: DX 0.00040838 0.000154217 DU -0.303176 0.0423696 DUDX -1480.39 -4.22533 553.814 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 162.8439 1225.0533 2825.4246 531.5971 -37.5695 -1686.2917 0.0000 7625.9302 0.0000 10646.9878 0.0000 10646.9878 10646.9878 0.0000 LINE MINIMIZER BRACKET: DX 0.00040838 1.54217e-05 DU -0.303176 0.000359441 DUDX -1480.39 -4.22533 51.5587 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 162.8423 1225.0458 2825.4271 531.5995 -37.5696 -1686.2829 0.0000 7625.9254 0.0000 10646.9874 0.0000 10646.9874 10646.9874 0.0000 LINE MINIMIZER BRACKET: DX 1.54217e-06 1.38795e-05 DU -1.31635e-05 0.000372605 DUDX -4.22533 1.35287 51.5587 LINE MINIMIZER REDUCING GRADIENT FROM 1447.5 TO 1.4475 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 164.2790 1225.6969 2828.2970 532.1536 -37.5564 -1687.8795 0.0000 7626.6259 0.0000 10651.6165 0.0000 10651.6165 10651.6165 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020114 DU 0 4.62911 DUDX -1447.5 -1447.5 6063.66 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 162.9138 1225.0348 2825.2324 531.6448 -37.5674 -1686.6106 0.0000 7626.0583 0.0000 10646.7060 0.0000 10646.7060 10646.7060 0.0000 LINE MINIMIZER BRACKET: DX 0.000388309 0.00162309 DU -0.281387 4.9105 DUDX -1447.5 -1.81389 6063.66 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 162.9728 1225.0493 2825.2574 531.6724 -37.5664 -1686.7449 0.0000 7626.1141 0.0000 10646.7548 0.0000 10646.7548 10646.7548 0.0000 LINE MINIMIZER BRACKET: DX 0.000388309 0.000162309 DU -0.281387 0.0487537 DUDX -1447.5 -1.81389 602.476 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 162.9189 1225.0357 2825.2321 531.6473 -37.5673 -1686.6241 0.0000 7626.0638 0.0000 10646.7065 0.0000 10646.7065 10646.7065 0.0000 LINE MINIMIZER BRACKET: DX 0.000388309 1.62309e-05 DU -0.281387 0.000452405 DUDX -1447.5 -1.81389 58.6102 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 162.9143 1225.0349 2825.2324 531.6450 -37.5674 -1686.6119 0.0000 7626.0588 0.0000 10646.7060 0.0000 10646.7060 10646.7060 0.0000 LINE MINIMIZER BRACKET: DX 0.000388309 1.62309e-06 DU -0.281387 4.74427e-06 DUDX -1447.5 -1.81389 4.22845 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 162.9139 1225.0348 2825.2324 531.6448 -37.5674 -1686.6108 0.0000 7626.0584 0.0000 10646.7061 0.0000 10646.7061 10646.7061 0.0000 LINE MINIMIZER BRACKET: DX 0.000388309 3.10764e-07 DU -0.281387 5.22174e-06 DUDX -1447.5 -1.81389 -0.656983 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 162.9138 1225.0348 2825.2324 531.6448 -37.5674 -1686.6106 0.0000 7626.0583 0.0000 10646.7060 0.0000 10646.7060 10646.7060 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1075.76 TO 1.07576 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 164.8642 1225.5784 2830.1263 531.6702 -37.5533 -1688.0734 0.0000 7626.7815 0.0000 10653.3939 0.0000 10653.3939 10653.3939 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00275582 DU 0 6.68787 DUDX -1075.76 -1075.76 5946.56 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 163.0260 1224.9977 2825.1308 531.5736 -37.5655 -1686.8521 0.0000 7626.1673 0.0000 10646.4777 0.0000 10646.4777 10646.4777 0.0000 LINE MINIMIZER BRACKET: DX 0.000423202 0.00233262 DU -0.22832 6.91619 DUDX -1075.76 -3.09644 5946.56 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 163.1167 1224.9957 2825.2071 531.5460 -37.5644 -1686.9827 0.0000 7626.2277 0.0000 10646.5460 0.0000 10646.5460 10646.5460 0.0000 LINE MINIMIZER BRACKET: DX 0.000423202 0.000233262 DU -0.22832 0.0682997 DUDX -1075.76 -3.09644 588.705 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 163.0341 1224.9969 2825.1342 531.5705 -37.5654 -1686.8653 0.0000 7626.1733 0.0000 10646.4783 0.0000 10646.4783 10646.4783 0.0000 LINE MINIMIZER BRACKET: DX 0.000423202 2.33262e-05 DU -0.22832 0.000612746 DUDX -1075.76 -3.09644 56.0628 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 163.0268 1224.9976 2825.1311 531.5733 -37.5655 -1686.8534 0.0000 7626.1679 0.0000 10646.4777 0.0000 10646.4777 10646.4777 0.0000 LINE MINIMIZER BRACKET: DX 0.000423202 2.33262e-06 DU -0.22832 6.99376e-06 DUDX -1075.76 -3.09644 2.81926 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 163.0262 1224.9977 2825.1309 531.5735 -37.5655 -1686.8525 0.0000 7626.1674 0.0000 10646.4777 0.0000 10646.4777 10646.4777 0.0000 LINE MINIMIZER BRACKET: DX 5.9255e-07 1.74007e-06 DU -7.25951e-07 7.71971e-06 DUDX -3.09644 -1.5937 2.81926 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 163.0262 1224.9977 2825.1309 531.5735 -37.5655 -1686.8526 0.0000 7626.1675 0.0000 10646.4777 0.0000 10646.4777 10646.4777 0.0000 LINE MINIMIZER BRACKET: DX 5.9255e-07 2.2994e-07 DU -7.25951e-07 4.2847e-06 DUDX -3.09644 -1.5937 -1.01053 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 163.0262 1224.9977 2825.1309 531.5735 -37.5655 -1686.8525 0.0000 7626.1674 0.0000 10646.4777 0.0000 10646.4777 10646.4777 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1064.47 TO 1.06447 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 164.5572 1225.8860 2829.8150 531.3885 -37.5459 -1688.4543 0.0000 7626.8933 0.0000 10652.5398 0.0000 10652.5398 10652.5398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00282551 DU 0 6.06209 DUDX -1064.47 -1064.47 5367.91 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 163.0779 1225.0023 2825.0930 531.4668 -37.5625 -1687.1351 0.0000 7626.2855 0.0000 10646.2279 0.0000 10646.2279 10646.2279 0.0000 LINE MINIMIZER BRACKET: DX 0.000468491 0.00235701 DU -0.24983 6.31193 DUDX -1064.47 -2.06285 5367.91 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 163.1339 1225.0260 2825.1966 531.4246 -37.5610 -1687.2749 0.0000 7626.3453 0.0000 10646.2904 0.0000 10646.2904 10646.2904 0.0000 LINE MINIMIZER BRACKET: DX 0.000468491 0.000235701 DU -0.24983 0.0625272 DUDX -1064.47 -2.06285 532.71 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 163.0826 1225.0040 2825.0997 531.4623 -37.5624 -1687.1492 0.0000 7626.2915 0.0000 10646.2285 0.0000 10646.2285 10646.2285 0.0000 LINE MINIMIZER BRACKET: DX 0.000468491 2.35701e-05 DU -0.24983 0.000575815 DUDX -1064.47 -2.06285 51.404 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 163.0783 1225.0025 2825.0937 531.4664 -37.5625 -1687.1365 0.0000 7626.2861 0.0000 10646.2279 0.0000 10646.2279 10646.2279 0.0000 LINE MINIMIZER BRACKET: DX 2.35701e-06 2.12131e-05 DU -1.37769e-05 0.000589592 DUDX -2.06285 3.28372 51.404 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 163.0782 1225.0024 2825.0935 531.4665 -37.5625 -1687.1363 0.0000 7626.2860 0.0000 10646.2279 0.0000 10646.2279 10646.2279 0.0000 LINE MINIMIZER BRACKET: DX 1.93309e-06 4.23922e-07 DU -2.46848e-05 1.09079e-05 DUDX -2.06285 2.32214 3.28372 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 163.0782 1225.0024 2825.0935 531.4665 -37.5625 -1687.1362 0.0000 7626.2859 0.0000 10646.2279 0.0000 10646.2279 10646.2279 0.0000 LINE MINIMIZER BRACKET: DX 1.93309e-07 4.23922e-07 DU -3.94382e-06 1.09079e-05 DUDX 1.88364 2.32214 3.28372 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 163.0782 1225.0024 2825.0935 531.4665 -37.5625 -1687.1363 0.0000 7626.2860 0.0000 10646.2279 0.0000 10646.2279 10646.2279 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1254.5 TO 1.2545 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 164.1783 1226.3826 2828.1624 532.6532 -37.5426 -1688.9554 0.0000 7627.0139 0.0000 10651.8926 0.0000 10651.8926 10651.8926 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00240843 DU 0 5.66469 DUDX -1254.5 -1254.5 5977.09 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 163.0759 1225.0917 2824.8197 531.5971 -37.5594 -1687.4709 0.0000 7626.4102 0.0000 10645.9643 0.0000 10645.9643 10645.9643 0.0000 LINE MINIMIZER BRACKET: DX 0.000418876 0.00198956 DU -0.263572 5.92826 DUDX -1254.5 -3.73835 5977.09 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 163.1029 1225.1564 2824.8086 531.6703 -37.5578 -1687.6273 0.0000 7626.4695 0.0000 10646.0227 0.0000 10646.0227 10646.0227 0.0000 LINE MINIMIZER BRACKET: DX 0.000418876 0.000198956 DU -0.263572 0.058418 DUDX -1254.5 -3.73835 591.017 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 163.0778 1225.0976 2824.8151 531.6041 -37.5592 -1687.4866 0.0000 7626.4161 0.0000 10645.9648 0.0000 10645.9648 10645.9648 0.0000 LINE MINIMIZER BRACKET: DX 0.000418876 1.98956e-05 DU -0.263572 0.000506174 DUDX -1254.5 -3.73835 55.7148 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 163.0761 1225.0923 2824.8192 531.5978 -37.5594 -1687.4725 0.0000 7626.4108 0.0000 10645.9643 0.0000 10645.9643 10645.9643 0.0000 LINE MINIMIZER BRACKET: DX 1.98956e-06 1.7906e-05 DU -1.74917e-05 0.000523665 DUDX -3.73835 2.20676 55.7148 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 163.0760 1225.0923 2824.8192 531.5977 -37.5594 -1687.4723 0.0000 7626.4107 0.0000 10645.9643 0.0000 10645.9643 10645.9643 0.0000 LINE MINIMIZER BRACKET: DX 1.99594e-07 1.7906e-05 DU -1.62343e-05 0.000523665 DUDX 1.61035 2.20676 55.7148 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 163.0761 1225.0923 2824.8192 531.5978 -37.5594 -1687.4725 0.0000 7626.4108 0.0000 10645.9643 0.0000 10645.9643 10645.9643 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1114.04 TO 1.11404 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 164.3436 1226.5172 2830.4323 532.1648 -37.5353 -1689.5444 0.0000 7627.1221 0.0000 10653.5002 0.0000 10653.5002 10653.5002 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00272753 DU 0 7.53595 DUDX -1114.04 -1114.04 6643.07 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 163.0695 1225.1595 2824.7466 531.6021 -37.5562 -1687.7863 0.0000 7626.5109 0.0000 10645.7460 0.0000 10645.7460 10645.7460 0.0000 LINE MINIMIZER BRACKET: DX 0.000391874 0.00233565 DU -0.218243 7.75419 DUDX -1114.04 0.0414701 6643.07 LINE MINIMIZER REDUCING GRADIENT FROM 981.112 TO 0.981112 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 164.8627 1226.1608 2831.1844 531.5739 -37.5397 -1689.8346 0.0000 7627.2423 0.0000 10653.6498 0.0000 10653.6498 10653.6498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312621 DU 0 7.90372 DUDX -981.112 -981.112 6037.06 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 163.0884 1225.1693 2824.7795 531.5254 -37.5541 -1688.0877 0.0000 7626.6110 0.0000 10645.5318 0.0000 10645.5318 10645.5318 0.0000 LINE MINIMIZER BRACKET: DX 0.000437002 0.00268921 DU -0.214228 8.11794 DUDX -981.112 0.525133 6037.06 LINE MINIMIZER REDUCING GRADIENT FROM 992.688 TO 0.992688 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 164.8114 1225.4889 2829.8080 532.9225 -37.5346 -1690.0514 0.0000 7627.3481 0.0000 10652.7929 0.0000 10652.7929 10652.7929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00314433 DU 0 7.26111 DUDX -992.688 -992.688 5604.79 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 163.1186 1225.0797 2824.6741 531.6568 -37.5515 -1688.3994 0.0000 7626.7194 0.0000 10645.2978 0.0000 10645.2978 10645.2978 0.0000 LINE MINIMIZER BRACKET: DX 0.000472648 0.00267168 DU -0.234022 7.49513 DUDX -992.688 2.10668 5604.79 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 163.1119 1225.0864 2824.6709 531.6424 -37.5517 -1688.3685 0.0000 7626.7085 0.0000 10645.3000 0.0000 10645.3000 10645.3000 0.0000 LINE MINIMIZER BRACKET: DX 4.72648e-05 0.00267168 DU -0.00221877 7.49513 DUDX -97.2998 2.10668 5604.79 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 163.1179 1225.0803 2824.6737 531.6553 -37.5515 -1688.3963 0.0000 7626.7183 0.0000 10645.2978 0.0000 10645.2978 10645.2978 0.0000 LINE MINIMIZER BRACKET: DX 4.25384e-05 4.72648e-06 DU -0.00223881 2.00387e-05 DUDX -97.2998 -7.83327 2.10668 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 163.1181 1225.0801 2824.6738 531.6558 -37.5515 -1688.3973 0.0000 7626.7187 0.0000 10645.2978 0.0000 10645.2978 10645.2978 0.0000 LINE MINIMIZER BRACKET: DX 1.53334e-06 3.19314e-06 DU -5.78476e-06 2.58235e-05 DUDX -7.83327 -4.60857 2.10668 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 163.1182 1225.0800 2824.6739 531.6560 -37.5515 -1688.3977 0.0000 7626.7188 0.0000 10645.2978 0.0000 10645.2978 10645.2978 0.0000 LINE MINIMIZER BRACKET: DX 1.53334e-06 5.79558e-07 DU -5.78476e-06 1.11233e-05 DUDX -7.83327 -4.60857 -3.38971 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 163.1181 1225.0801 2824.6738 531.6558 -37.5515 -1688.3973 0.0000 7626.7187 0.0000 10645.2978 0.0000 10645.2978 10645.2978 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1144.26 TO 1.14426 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 164.4281 1225.5574 2829.3580 533.0156 -37.5274 -1690.2346 0.0000 7627.4873 0.0000 10652.0844 0.0000 10652.0844 10652.0844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028197 DU 0 6.7866 DUDX -1144.26 -1144.26 5964.49 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 163.1402 1225.0058 2824.5168 531.7943 -37.5479 -1688.7114 0.0000 7626.8399 0.0000 10645.0376 0.0000 10645.0376 10645.0376 0.0000 LINE MINIMIZER BRACKET: DX 0.000454288 0.00236541 DU -0.260196 7.0468 DUDX -1144.26 -1.23527 5964.49 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 163.1804 1224.9901 2824.5734 531.8787 -37.5460 -1688.8723 0.0000 7626.9034 0.0000 10645.1077 0.0000 10645.1077 10645.1077 0.0000 LINE MINIMIZER BRACKET: DX 0.000454288 0.000236541 DU -0.260196 0.0701358 DUDX -1144.26 -1.23527 594.134 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 163.1433 1225.0035 2824.5182 531.8023 -37.5477 -1688.7276 0.0000 7626.8462 0.0000 10645.0382 0.0000 10645.0382 10645.0382 0.0000 LINE MINIMIZER BRACKET: DX 0.000454288 2.36541e-05 DU -0.260196 0.000683481 DUDX -1144.26 -1.23527 58.2935 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 163.1405 1225.0055 2824.5169 531.7951 -37.5479 -1688.7130 0.0000 7626.8405 0.0000 10645.0376 0.0000 10645.0376 10645.0376 0.0000 LINE MINIMIZER BRACKET: DX 2.36541e-06 2.12887e-05 DU -4.09375e-06 0.000687574 DUDX -1.23527 4.71754 58.2935 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 163.1404 1225.0056 2824.5168 531.7948 -37.5479 -1688.7125 0.0000 7626.8403 0.0000 10645.0376 0.0000 10645.0376 10645.0376 0.0000 LINE MINIMIZER BRACKET: DX 8.65271e-07 2.12887e-05 DU -4.08305e-06 0.000687574 DUDX 2.54 4.71754 58.2935 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 163.1405 1225.0055 2824.5169 531.7951 -37.5479 -1688.7130 0.0000 7626.8405 0.0000 10645.0376 0.0000 10645.0376 10645.0376 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1317.71 TO 1.31771 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 164.3711 1225.5353 2828.6870 532.6298 -37.5280 -1690.7468 0.0000 7627.6491 0.0000 10650.5976 0.0000 10650.5976 10650.5976 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250234 DU 0 5.56003 DUDX -1317.71 -1317.71 5767.15 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 163.1377 1224.9314 2824.4597 531.8717 -37.5446 -1689.1133 0.0000 7626.9879 0.0000 10644.7305 0.0000 10644.7305 10644.7305 0.0000 LINE MINIMIZER BRACKET: DX 0.000465776 0.00203656 DU -0.307014 5.86704 DUDX -1317.71 -0.69454 5767.15 LINE MINIMIZER REDUCING GRADIENT FROM 1279.25 TO 1.27925 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 165.1210 1226.3321 2831.6872 531.0114 -37.5256 -1690.3332 0.0000 7627.8775 0.0000 10654.1703 0.0000 10654.1703 10654.1703 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267602 DU 0 9.43977 DUDX -1279.25 -1279.25 8355.26 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 163.1974 1224.9595 2824.4103 531.6681 -37.5423 -1689.2946 0.0000 7627.1036 0.0000 10644.5019 0.0000 10644.5019 10644.5019 0.0000 LINE MINIMIZER BRACKET: DX 0.000356091 0.00231993 DU -0.228686 9.66846 DUDX -1279.25 -4.61419 8355.26 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 163.2696 1225.0039 2824.5447 531.5502 -37.5408 -1689.4097 0.0000 7627.1795 0.0000 10644.5973 0.0000 10644.5973 10644.5973 0.0000 LINE MINIMIZER BRACKET: DX 0.000356091 0.000231993 DU -0.228686 0.0954153 DUDX -1279.25 -4.61419 827.114 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 163.2034 1224.9630 2824.4178 531.6558 -37.5422 -1689.3063 0.0000 7627.1112 0.0000 10644.5027 0.0000 10644.5027 10644.5027 0.0000 LINE MINIMIZER BRACKET: DX 0.000356091 2.31993e-05 DU -0.228686 0.00088302 DUDX -1279.25 -4.61419 78.5116 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 163.1979 1224.9598 2824.4109 531.6668 -37.5423 -1689.2958 0.0000 7627.1044 0.0000 10644.5019 0.0000 10644.5019 10644.5019 0.0000 LINE MINIMIZER BRACKET: DX 0.000356091 2.31993e-06 DU -0.228686 4.6933e-05 DUDX -1279.25 -4.61419 3.69789 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 163.1974 1224.9595 2824.4103 531.6680 -37.5423 -1689.2948 0.0000 7627.1037 0.0000 10644.5019 0.0000 10644.5019 10644.5019 0.0000 LINE MINIMIZER BRACKET: DX 0.000356091 2.31993e-07 DU -0.228686 1.24566e-05 DUDX -1279.25 -4.61419 -3.78298 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 163.1974 1224.9595 2824.4103 531.6681 -37.5423 -1689.2946 0.0000 7627.1036 0.0000 10644.5019 0.0000 10644.5019 10644.5019 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 950.046 TO 0.950046 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 166.8974 1222.9562 2833.8232 535.7735 -37.5227 -1691.9879 0.0000 7628.0222 0.0000 10657.9619 0.0000 10657.9619 10657.9619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00377549 DU 0 13.4601 DUDX -950.046 -950.046 8073.12 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 163.3068 1224.5743 2824.3627 532.0082 -37.5405 -1689.5959 0.0000 7627.1980 0.0000 10644.3135 0.0000 10644.3135 10644.3135 0.0000 LINE MINIMIZER BRACKET: DX 0.000397203 0.00337828 DU -0.18834 13.6484 DUDX -950.046 1.45159 8073.12 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 163.2929 1224.6110 2824.3564 531.9732 -37.5407 -1689.5660 0.0000 7627.1885 0.0000 10644.3153 0.0000 10644.3153 10644.3153 0.0000 LINE MINIMIZER BRACKET: DX 3.97203e-05 0.00337828 DU -0.00181295 13.6484 DUDX -93.6703 1.45159 8073.12 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 163.3054 1224.5780 2824.3620 532.0047 -37.5405 -1689.5929 0.0000 7627.1970 0.0000 10644.3135 0.0000 10644.3135 10644.3135 0.0000 LINE MINIMIZER BRACKET: DX 3.57483e-05 3.97203e-06 DU -0.00183095 1.80071e-05 DUDX -93.6703 -8.06032 1.45159 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 163.3058 1224.5768 2824.3622 532.0058 -37.5405 -1689.5939 0.0000 7627.1973 0.0000 10644.3135 0.0000 10644.3135 10644.3135 0.0000 LINE MINIMIZER BRACKET: DX 3.57483e-05 1.2711e-06 DU -0.00183095 2.68777e-05 DUDX -93.6703 -8.06032 -5.01639 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 163.3054 1224.5780 2824.3620 532.0047 -37.5405 -1689.5929 0.0000 7627.1970 0.0000 10644.3135 0.0000 10644.3135 10644.3135 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 771.7 TO 0.7717 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 166.7201 1228.7447 2838.3741 530.3564 -37.5369 -1690.7369 0.0000 7628.2023 0.0000 10664.1239 0.0000 10664.1239 10664.1239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00493585 DU 0 19.8104 DUDX -771.7 -771.7 8802.14 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 163.2902 1224.7732 2824.3592 531.7203 -37.5404 -1689.7289 0.0000 7627.2950 0.0000 10644.1685 0.0000 10644.1685 10644.1685 0.0000 LINE MINIMIZER BRACKET: DX 0.000493585 0.00444226 DU -0.145024 19.9554 DUDX -771.7 184.125 8802.14 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 163.2869 1224.7317 2824.3355 531.7730 -37.5405 -1689.7031 0.0000 7627.2761 0.0000 10644.1597 0.0000 10644.1597 10644.1597 0.0000 LINE MINIMIZER BRACKET: DX 0.000398509 9.50755e-05 DU -0.153763 0.00873868 DUDX -771.7 -0.045321 184.125 LINE MINIMIZER REDUCING GRADIENT FROM 675.734 TO 0.675734 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 167.4337 1224.2399 2841.1017 538.0456 -37.5506 -1692.7939 0.0000 7628.2747 0.0000 10668.7512 0.0000 10668.7512 10668.7512 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00598856 DU 0 24.5914 DUDX -675.734 -675.734 8863.6 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 163.2580 1224.3890 2824.3417 532.2594 -37.5418 -1690.0365 0.0000 7627.3730 0.0000 10644.0427 0.0000 10644.0427 10644.0427 0.0000 LINE MINIMIZER BRACKET: DX 0.000598856 0.00538971 DU -0.117036 24.7085 DUDX -675.734 284.71 8863.6 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 163.2563 1224.4838 2824.3009 532.1119 -37.5414 -1689.9382 0.0000 7627.3442 0.0000 10644.0174 0.0000 10644.0174 10644.0174 0.0000 LINE MINIMIZER BRACKET: DX 0.000421304 0.000177552 DU -0.142314 0.0252784 DUDX -675.734 0.0901199 284.71 LINE MINIMIZER REDUCING GRADIENT FROM 621.562 TO 0.621562 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 166.2090 1234.0058 2846.2845 528.1861 -37.5264 -1690.9900 0.0000 7628.4365 0.0000 10674.6056 0.0000 10674.6056 10674.6056 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00707688 DU 0 30.5882 DUDX -621.562 -621.562 9270.02 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 163.0708 1225.1025 2824.3897 531.5281 -37.5402 -1690.0741 0.0000 7627.4498 0.0000 10643.9266 0.0000 10643.9266 10643.9266 0.0000 LINE MINIMIZER BRACKET: DX 0.000707688 0.0063692 DU -0.0908591 30.679 DUDX -621.562 365.06 9270.02 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 163.1269 1224.8650 2824.3025 531.7391 -37.5407 -1690.0246 0.0000 7627.4107 0.0000 10643.8788 0.0000 10643.8788 10643.8788 0.0000 LINE MINIMIZER BRACKET: DX 0.00044591 0.000261779 DU -0.138603 0.0477439 DUDX -621.562 -0.0785651 365.06 LINE MINIMIZER REDUCING GRADIENT FROM 710.57 TO 0.71057 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 167.2123 1225.8249 2842.9371 537.1439 -37.5138 -1693.0661 0.0000 7628.4833 0.0000 10671.0215 0.0000 10671.0215 10671.0215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00628157 DU 0 27.1427 DUDX -710.57 -710.57 9316.93 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 163.0798 1224.6104 2824.3358 532.1061 -37.5384 -1690.3576 0.0000 7627.5142 0.0000 10643.7505 0.0000 10643.7505 10643.7505 0.0000 LINE MINIMIZER BRACKET: DX 0.000628157 0.00565341 DU -0.128372 27.2711 DUDX -710.57 301.615 9316.93 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: 39.1976, 0.0192808/step Wall: 39.4858, 0.019423/step, 0 hours remaining, 90.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 163.0798 1224.6104 2824.3358 532.1061 -37.5384 -1690.3576 0.0000 7627.5142 0.0000 10643.7505 0.0000 10643.7505 10643.7505 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, 90.367 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, 90.367 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 163.0798 1224.6104 2824.3358 532.1061 -37.5384 -1690.3576 0.0000 7627.5142 4896.8996 15540.6501 299.1299 10643.7505 15539.6836 299.1299 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 1161.1118 2514.6780 3247.0437 638.8536 -37.2872 -1464.9761 0.0000 7644.8988 2855.3718 16559.6943 174.4220 13704.3225 16573.8406 169.6668 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 1303.4983 2585.9570 3261.4381 642.8214 -37.7617 -1455.9694 0.0000 7659.3458 3410.6635 17369.9929 208.3423 13959.3294 17391.4346 192.7393 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 1246.6549 2758.5589 3321.9112 662.5071 -37.7216 -1381.7029 0.0000 7662.5699 3708.5940 17941.3715 226.5416 14232.7775 17970.6501 213.4382 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 1439.3188 2888.8824 3341.1681 666.5100 -36.6377 -1381.6334 0.0000 7674.1271 3827.2396 18418.9751 233.7891 14591.7354 18444.3440 229.7322 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 1455.1149 2921.3921 3366.3464 657.5669 -36.8387 -1363.9010 0.0000 7687.7903 3994.4723 18681.9431 244.0046 14687.4708 18715.3455 239.8699 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 1487.7032 3051.7306 3365.6084 648.9099 -37.2603 -1376.9880 0.0000 7698.2679 4130.0886 18968.0602 252.2888 14837.9717 18995.8069 248.2692 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 1449.2967 3012.7624 3416.4481 712.4442 -36.5955 -1354.7223 0.0000 7701.4266 4204.0339 19105.0940 256.8058 14901.0601 19135.0037 255.5936 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 1486.8828 3108.5014 3363.8543 677.9723 -37.6819 -1336.1893 0.0000 7709.2108 4283.0873 19255.6376 261.6348 14972.5503 19288.3216 258.4852 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 1542.5431 3132.4818 3384.3900 689.3214 -37.6681 -1373.6767 0.0000 7712.5170 4329.5675 19379.4760 264.4741 15049.9085 19408.6413 261.5673 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: 52.0358, 0.0128064/step Wall: 52.4178, 0.0128994/step, 1.788 hours remaining, 91.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 1586.4495 3151.2817 3395.4316 651.8509 -37.1766 -1313.5951 0.0000 7705.2203 4369.2719 19508.7340 266.8994 15139.4622 19542.2150 265.3706 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, 91.410 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, 91.410 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 1569.6287 3133.7921 3406.6896 700.0475 -35.9099 -1313.7089 0.0000 7701.3198 4490.6336 19652.4925 274.3129 15161.8589 19685.9582 270.5972 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 1558.3887 3223.8229 3421.2959 698.0530 -37.5286 -1268.6340 0.0000 7707.7889 4466.8590 19770.0457 272.8606 15303.1867 19801.7751 274.6945 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 1622.1873 3225.3665 3401.7870 722.1083 -37.6223 -1327.3993 0.0000 7712.5130 4517.8009 19836.7414 275.9724 15318.9405 19869.8187 276.9615 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 1628.6816 3159.6780 3424.7107 693.6468 -38.6517 -1339.5867 0.0000 7710.4033 4476.3933 19715.2755 273.4430 15238.8822 19750.6801 274.5954 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 1624.8681 3207.0477 3456.2463 689.9682 -38.2395 -1367.9019 0.0000 7718.2901 4561.0780 19851.3570 278.6160 15290.2790 19886.9388 275.9000 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 1677.3563 3189.0003 3411.8946 724.1398 -37.3311 -1284.1351 0.0000 7719.8851 4500.8458 19901.6557 274.9367 15400.8099 19932.1866 277.1625 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 1656.6749 3210.5907 3399.3745 729.6609 -37.5138 -1309.7182 0.0000 7726.0301 4629.3506 20004.4498 282.7865 15375.0992 20032.7072 280.6957 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 1667.2493 3180.0020 3422.8945 708.8792 -37.4249 -1329.0329 0.0000 7724.3304 4631.9546 19968.8521 282.9456 15336.8975 20011.8482 282.1387 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 1693.0858 3199.0644 3439.5072 699.6775 -36.9496 -1339.6944 0.0000 7726.2397 4697.2738 20078.2044 286.9356 15380.9306 20108.8080 282.6962 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: 64.7726, 0.0127368/step Wall: 65.2473, 0.0128295/step, 1.77474 hours remaining, 91.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 1624.7651 3235.0497 3404.6338 715.4551 -38.0997 -1289.7124 0.0000 7720.0000 4722.7388 20094.8304 288.4912 15372.0916 20135.4289 285.0685 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 0.000 seconds, 91.707 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, 91.707 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 1712.1824 3275.9889 3447.1526 680.6910 -38.2591 -1315.5110 0.0000 7724.3656 4649.8274 20136.4378 284.0373 15486.6103 20169.2394 286.2408 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 1698.1468 3291.5422 3399.5571 699.2865 -38.2450 -1322.4572 0.0000 7723.6472 4657.7474 20109.2248 284.5211 15451.4775 20148.1314 287.0086 LDB: ============= START OF LOAD BALANCING ============== 69.1713 LDB: ============== END OF LOAD BALANCING =============== 69.1714 LDB: =============== DONE WITH MIGRATION ================ 69.1714 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 1694.2048 3298.8528 3420.3693 694.1165 -37.4525 -1341.0240 0.0000 7724.6248 4706.1515 20159.8430 287.4779 15453.6915 20195.9441 286.9136 LDB: ============= START OF LOAD BALANCING ============== 70.473 LDB: ============== END OF LOAD BALANCING =============== 70.4731 LDB: =============== DONE WITH MIGRATION ================ 70.4732 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 1754.4299 3280.9800 3447.7146 699.5314 -37.3375 -1317.2815 0.0000 7727.0952 4624.1590 20179.2910 282.4694 15555.1320 20210.8735 286.3273 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 1745.1766 3270.4995 3465.3550 696.6676 -37.2600 -1332.4559 0.0000 7729.6248 4711.6683 20249.2760 287.8149 15537.6077 20284.4300 287.5459 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 1680.3983 3200.1077 3454.8416 752.5901 -36.0024 -1266.7082 0.0000 7720.0581 4812.5005 20317.7857 293.9743 15505.2852 20357.9163 290.1635 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 1716.1756 3270.5185 3457.9582 717.3521 -37.3227 -1287.1853 0.0000 7720.9602 4775.9680 20334.4247 291.7427 15558.4567 20372.2253 291.5970 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 1710.0874 3250.6014 3472.6643 688.6228 -36.0109 -1289.7168 0.0000 7721.1206 4807.1896 20324.5585 293.6499 15517.3689 20361.4380 292.2296 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 1775.3625 3293.9197 3454.8277 705.3933 -36.3971 -1312.7449 0.0000 7718.3045 4741.0425 20339.7083 289.6093 15598.6658 20375.6401 292.3568 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: 77.5318, 0.0127592/step Wall: 78.0971, 0.0128498/step, 1.77399 hours remaining, 91.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 1725.1160 3306.2852 3449.2729 695.2720 -37.3345 -1309.1652 0.0000 7721.6881 4807.6447 20358.7792 293.6777 15551.1345 20393.6425 291.9393 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, 91.707 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, 91.707 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 1739.1502 3327.1514 3441.5846 685.1683 -38.3848 -1318.3316 0.0000 7718.1610 4868.6204 20423.1196 297.4024 15554.4992 20458.9083 294.3906 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 1740.1895 3238.9507 3441.0093 671.6110 -38.9681 -1226.2460 0.0000 7713.1413 4840.7354 20380.4230 295.6991 15539.6877 20413.0944 294.1083 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 1745.8901 3250.7741 3478.7052 693.4952 -39.0186 -1259.2752 0.0000 7717.6426 4794.2573 20382.4706 292.8599 15588.2134 20421.1223 293.3203 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 1728.3027 3310.4898 3472.8969 679.3044 -39.8669 -1312.5956 0.0000 7712.2295 4875.2442 20426.0050 297.8071 15550.7607 20465.4977 293.0880 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 1718.2669 3261.2120 3453.5140 714.4666 -38.8694 -1284.3932 0.0000 7711.9653 4858.1692 20394.3315 296.7640 15536.1623 20435.1142 294.5375 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 1729.4877 3310.8739 3471.4833 691.0189 -38.4150 -1339.3306 0.0000 7722.2723 4794.0908 20341.4813 292.8497 15547.3905 20376.5519 293.4026 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 1772.5661 3335.4301 3423.1831 683.7346 -37.8411 -1288.4908 0.0000 7715.2122 4871.9751 20475.7693 297.6074 15603.7942 20511.2470 295.7041 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 1782.5357 3355.4299 3464.6283 712.6118 -37.6071 -1300.1038 0.0000 7707.9730 4882.2955 20567.7634 298.2378 15685.4678 20608.5570 297.8069 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 1783.7660 3315.2148 3468.5892 709.0815 -37.1390 -1261.6775 0.0000 7703.9202 4872.6646 20554.4199 297.6495 15681.7552 20588.1295 298.6044 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: 90.2871, 0.0127554/step Wall: 90.944, 0.0128469/step, 1.77002 hours remaining, 92.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 1802.5003 3330.7679 3482.5034 702.7525 -37.8079 -1270.8362 0.0000 7698.8201 4834.9094 20543.6094 295.3432 15708.7001 20582.1981 299.7100 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, 92.008 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 1761.4573 3432.7586 3425.0190 737.2487 -38.6621 -1295.9970 0.0000 7701.3620 4877.2249 20600.4114 297.9280 15723.1865 20643.0832 299.2827 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 1758.3316 3382.3640 3483.2457 694.7140 -37.9815 -1334.7126 0.0000 7705.1683 4895.6467 20546.7764 299.0533 15651.1297 20585.8910 299.6147 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 1762.0944 3382.7759 3455.7392 676.4333 -37.7203 -1316.6834 0.0000 7706.6543 4932.6538 20561.9471 301.3139 15629.2933 20603.0489 299.2457 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 1823.0227 3377.4392 3448.1029 699.4771 -38.2468 -1339.6413 0.0000 7718.4362 4840.1790 20528.7692 295.6651 15688.5901 20564.8006 299.3316 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 1798.6435 3310.3982 3445.5213 706.8681 -37.4307 -1326.4058 0.0000 7714.0221 4828.1826 20439.7993 294.9323 15611.6166 20481.8191 295.9894 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 1729.3796 3361.9409 3454.1593 710.2334 -37.7120 -1323.1165 0.0000 7714.6696 4836.3312 20445.8854 295.4300 15609.5542 20484.5469 296.3755 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 1805.9864 3362.9619 3418.1106 690.5895 -38.8134 -1284.6613 0.0000 7711.5311 4856.6093 20522.3141 296.6687 15665.7047 20559.8135 296.5959 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 1810.9470 3326.5039 3478.5453 734.9411 -37.7572 -1312.2644 0.0000 7704.2505 4797.5868 20502.7530 293.0633 15705.1662 20540.8395 297.0531 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 1761.2362 3263.4513 3447.0672 705.5855 -38.8222 -1271.4374 0.0000 7697.5923 4913.5393 20478.2121 300.1463 15564.6728 20515.1280 297.2684 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: 103.08, 0.0127932/step Wall: 103.83, 0.012886/step, 1.77182 hours remaining, 92.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 1789.0845 3339.9197 3477.9168 730.2007 -38.2507 -1355.8867 0.0000 7712.0046 4919.5915 20574.5802 300.5160 15654.9888 20612.9470 299.7927 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, 92.008 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 1736.6669 3337.5830 3467.1065 723.2559 -37.7490 -1293.5365 0.0000 7706.4109 4859.2991 20499.0369 296.8330 15639.7378 20538.3161 298.7330 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 1808.7076 3393.2223 3445.1670 663.3755 -37.6160 -1339.1571 0.0000 7717.3412 4849.8056 20500.8462 296.2531 15651.0406 20540.1791 297.0208 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 1831.0715 3344.2424 3457.1944 717.5778 -36.4460 -1333.2020 0.0000 7713.4961 4884.0292 20577.9634 298.3437 15693.9342 20615.9496 298.4434 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 1821.7217 3360.1868 3451.7082 709.8291 -36.7875 -1314.4561 0.0000 7705.6145 4944.9355 20642.7522 302.0642 15697.8166 20678.0699 300.4323 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 1795.8049 3364.4341 3488.9713 702.0550 -36.6576 -1313.6274 0.0000 7711.8828 4944.0349 20656.8979 302.0092 15712.8631 20690.2655 302.2923 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 1801.1172 3379.7306 3486.5480 712.6623 -36.6171 -1265.7314 0.0000 7703.7428 5000.8617 20782.3141 305.4805 15781.4524 20819.3789 304.7967 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 1874.4218 3387.1751 3464.5027 719.7866 -36.6032 -1359.7336 0.0000 7720.5976 5007.6591 20777.8061 305.8957 15770.1470 20816.6365 305.8143 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 1847.6947 3357.0130 3469.3294 736.2563 -36.0746 -1318.6550 0.0000 7720.5344 5005.3061 20781.4043 305.7520 15776.0983 20821.4124 306.9382 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 1817.4640 3368.3081 3476.5451 706.0637 -35.0959 -1285.9908 0.0000 7722.7828 4952.7760 20722.8529 302.5431 15770.0769 20767.4345 303.0494 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: 115.889, 0.0128086/step Wall: 116.731, 0.0129011/step, 1.77032 hours remaining, 92.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 1811.0166 3353.8261 3470.0845 679.9811 -35.8762 -1285.6716 0.0000 7717.4938 5021.2240 20732.0784 306.7243 15710.8544 20775.7793 304.1246 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 0.000 seconds, 92.008 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 1840.4578 3399.8551 3476.7835 702.9985 -37.0522 -1344.3334 0.0000 7723.4652 4942.2733 20704.4478 301.9016 15762.1744 20745.1017 303.1438 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 1864.4495 3408.6021 3459.6466 703.7068 -37.5145 -1311.3355 0.0000 7728.3340 4983.7471 20799.6360 304.4350 15815.8889 20839.9941 304.9135 LDB: ============= START OF LOAD BALANCING ============== 120.675 LDB: ============== END OF LOAD BALANCING =============== 120.675 LDB: =============== DONE WITH MIGRATION ================ 120.675 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 1885.9816 3364.8754 3475.8931 715.2246 -38.7127 -1357.3370 0.0000 7737.5923 4912.6932 20696.2106 300.0946 15783.5173 20734.2938 305.7072 LDB: ============= START OF LOAD BALANCING ============== 121.983 LDB: ============== END OF LOAD BALANCING =============== 121.984 LDB: =============== DONE WITH MIGRATION ================ 121.984 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 1823.7503 3351.1629 3444.6451 710.4004 -38.5358 -1313.2802 0.0000 7722.6201 4951.2499 20652.0127 302.4499 15700.7629 20690.8580 302.2319 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 1821.9749 3383.8693 3460.3234 692.3009 -36.2191 -1324.2948 0.0000 7723.3205 4961.3705 20682.6456 303.0681 15721.2752 20725.0778 301.0426 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 1832.5811 3325.6911 3455.9171 709.5905 -36.7598 -1294.0494 0.0000 7720.7491 4937.4455 20651.1653 301.6067 15713.7198 20689.7533 302.4342 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 1837.7119 3379.9853 3449.4610 688.3879 -37.1918 -1319.0311 0.0000 7726.4864 4923.1969 20649.0066 300.7363 15725.8096 20684.0701 303.0104 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 1830.4357 3263.6676 3485.3237 749.3576 -37.0455 -1312.2764 0.0000 7714.3610 5006.3136 20700.1373 305.8135 15693.8238 20739.2509 302.1302 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 1805.5579 3309.9485 3453.6699 713.0463 -36.8527 -1309.8984 0.0000 7710.1084 4922.2018 20567.7816 300.6755 15645.5798 20610.7661 300.3752 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: 128.708, 0.0128193/step Wall: 129.64, 0.0129093/step, 1.76786 hours remaining, 92.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 1834.0382 3319.1379 3434.6427 736.9065 -36.1993 -1344.1689 0.0000 7722.0586 4861.5929 20528.0086 296.9732 15666.4157 20567.4674 298.7936 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 0.000 seconds, 92.008 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 1808.4404 3319.9561 3435.8654 691.0894 -36.3850 -1331.8178 0.0000 7724.5467 4895.6235 20507.3187 299.0519 15611.6952 20538.4134 298.4932 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 1773.9263 3330.8174 3447.2164 690.9345 -36.8581 -1310.4711 0.0000 7716.3708 4894.7035 20506.6397 298.9957 15611.9363 20544.2684 296.8122 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 1797.0269 3318.6731 3450.3224 685.8148 -36.9810 -1312.0248 0.0000 7718.5121 4905.4814 20526.8249 299.6541 15621.3434 20567.5356 298.4905 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 1765.5501 3343.5852 3454.3621 680.6992 -38.4306 -1298.5619 0.0000 7716.6596 4916.6958 20540.5595 300.3391 15623.8637 20581.6809 297.4619 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 1778.9598 3299.8610 3462.9451 711.7999 -38.0962 -1315.0240 0.0000 7719.1922 4894.8044 20514.4421 299.0019 15619.6376 20556.9740 298.1948 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 1811.4969 3338.5367 3452.3613 697.0789 -38.0725 -1364.0216 0.0000 7722.8827 4887.3367 20507.5990 298.5457 15620.2624 20550.1434 297.1756 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 1804.3397 3285.8183 3444.7078 730.5867 -37.9113 -1326.6672 0.0000 7719.3275 4962.7679 20582.9695 303.1535 15620.2015 20618.1129 298.6529 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 1843.5487 3337.3620 3437.8221 694.1399 -37.1198 -1290.1855 0.0000 7718.6869 4812.8385 20517.0927 293.9950 15704.2542 20557.2454 299.2919 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 1755.7229 3360.9082 3458.3532 685.4627 -37.0536 -1321.2746 0.0000 7709.1746 4823.4121 20434.7055 294.6409 15611.2935 20477.5581 297.3426 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: 141.495, 0.0127865/step Wall: 142.519, 0.0128784/step, 1.76005 hours remaining, 92.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 1786.7938 3340.0830 3433.3308 714.5910 -37.7088 -1333.7543 0.0000 7705.9690 4900.6146 20509.9191 299.3568 15609.3045 20546.8966 296.3730 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, 92.172 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 1700.5606 3401.5245 3465.4553 691.7740 -38.3179 -1352.3116 0.0000 7713.6825 4980.1355 20562.5030 304.2144 15582.3675 20604.6938 298.6287 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 1805.3460 3330.0249 3456.1225 726.6652 -39.0841 -1313.5333 0.0000 7714.2639 4897.3930 20577.1981 299.1600 15679.8051 20615.3671 299.4450 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 1851.3570 3331.7523 3416.5318 710.2353 -40.0489 -1291.1342 0.0000 7716.0090 4881.9424 20576.6448 298.2162 15694.7024 20611.0501 298.9849 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 1779.5533 3400.2974 3475.6064 695.8876 -40.0213 -1298.9217 0.0000 7713.7995 4839.6062 20565.8074 295.6301 15726.2013 20603.3916 299.0014 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 1818.9837 3343.0584 3431.6281 688.3658 -39.0296 -1336.3142 0.0000 7718.3132 4919.2106 20544.2160 300.4928 15625.0054 20583.0804 298.9530 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 1792.8651 3422.8869 3426.9170 707.1968 -38.5741 -1320.7356 0.0000 7725.0310 4903.9623 20619.5492 299.5613 15715.5870 20663.0087 299.9879 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 1833.7035 3412.8867 3457.3112 685.6969 -37.5690 -1304.2395 0.0000 7726.9808 4886.7451 20661.5159 298.5096 15774.7708 20698.6865 302.5181 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 1818.4199 3360.1795 3430.9565 714.0387 -39.1105 -1253.0850 0.0000 7721.1932 4921.5232 20674.1154 300.6340 15752.5922 20719.8699 301.4060 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 1836.2181 3358.8606 3431.4265 706.3158 -38.6066 -1286.2956 0.0000 7722.9892 4941.9418 20672.8498 301.8813 15730.9080 20715.3096 301.8101 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: 154.287, 0.0127927/step Wall: 155.404, 0.012885/step, 1.75737 hours remaining, 92.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 1817.8274 3356.0637 3458.6978 681.5251 -37.8673 -1291.6915 0.0000 7724.1271 4941.6406 20650.3229 301.8629 15708.6823 20690.6541 301.6088 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 1794.3129 3348.4758 3434.9696 672.0317 -38.2668 -1254.6187 0.0000 7718.6351 4959.2618 20634.8014 302.9393 15675.5397 20673.2149 301.6854 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 1840.7752 3304.3755 3469.5979 718.7230 -37.2640 -1308.1287 0.0000 7717.6548 4888.6421 20594.3756 298.6255 15705.7335 20638.9271 300.1427 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 1843.3136 3311.2552 3459.5445 703.7317 -37.3168 -1340.3424 0.0000 7720.7971 4937.4378 20598.4206 301.6062 15660.9829 20633.1463 299.5180 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 1781.4224 3353.5739 3442.7583 710.7999 -38.0299 -1260.0265 0.0000 7716.2679 4933.3903 20640.1563 301.3589 15706.7660 20681.0111 299.4681 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 1803.9988 3368.8866 3454.1177 685.5823 -36.6760 -1285.7883 0.0000 7712.6219 4873.6529 20576.3959 297.7098 15702.7430 20617.4716 299.4746 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 1833.2459 3322.7181 3446.8189 695.9525 -36.4947 -1308.1675 0.0000 7718.2507 4869.3389 20541.6628 297.4463 15672.3238 20581.0327 298.6945 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 1797.6300 3303.9727 3464.6503 682.5942 -35.7171 -1275.4432 0.0000 7715.8804 4911.1446 20564.7119 300.0000 15653.5673 20604.6167 298.9098 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 1824.8484 3347.0769 3434.9843 704.9584 -36.5455 -1325.8495 0.0000 7723.4118 4921.0271 20593.9119 300.6037 15672.8848 20632.1343 301.0779 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 1768.1868 3291.2614 3429.2553 722.6814 -36.5563 -1290.4170 0.0000 7717.2164 4866.4974 20468.1253 297.2727 15601.6279 20510.4344 297.5334 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: 167.085, 0.012798/step Wall: 168.294, 0.0128902/step, 1.75451 hours remaining, 92.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 1725.1777 3331.0020 3436.4647 688.4462 -37.6561 -1333.1800 0.0000 7716.5108 4937.2732 20464.0385 301.5961 15526.7653 20506.1662 296.2137 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 1758.0553 3274.0169 3444.2333 727.3399 -37.4947 -1321.4894 0.0000 7722.7556 4859.1794 20426.5964 296.8257 15567.4169 20469.0464 295.1775 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 1739.6737 3279.4137 3456.2283 720.3905 -37.3134 -1286.2285 0.0000 7722.2305 4819.5065 20413.9012 294.4023 15594.3947 20453.8813 294.9501 LDB: ============= START OF LOAD BALANCING ============== 172.242 LDB: ============== END OF LOAD BALANCING =============== 172.243 LDB: =============== DONE WITH MIGRATION ================ 172.243 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 1729.1312 3300.7691 3455.3549 713.0714 -37.4322 -1346.1703 0.0000 7723.6817 4851.5185 20389.9242 296.3577 15538.4058 20430.2727 294.0073 LDB: ============= START OF LOAD BALANCING ============== 173.556 LDB: ============== END OF LOAD BALANCING =============== 173.556 LDB: =============== DONE WITH MIGRATION ================ 173.556 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 1733.3102 3345.3840 3436.7515 692.9709 -37.4426 -1292.7363 0.0000 7721.5267 4791.5197 20391.2841 292.6927 15599.7645 20429.8092 294.7045 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 1781.8686 3341.1217 3438.1276 727.7237 -37.9253 -1325.0121 0.0000 7715.9239 4751.2097 20393.0378 290.2303 15641.8281 20425.3240 295.1005 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 1764.6204 3355.8671 3438.7589 697.8516 -38.3599 -1290.9657 0.0000 7716.6512 4843.0352 20487.4587 295.8395 15644.4235 20525.3130 295.8969 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 1768.2826 3313.9209 3494.7766 694.3953 -38.5383 -1298.4578 0.0000 7722.2411 4923.7994 20580.4196 300.7731 15656.6203 20620.4298 299.0061 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 1841.8161 3340.6495 3459.9599 717.6763 -37.7609 -1385.7053 0.0000 7726.0433 4900.5974 20563.2762 299.3558 15662.6789 20599.1251 300.6344 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 1793.8669 3275.6390 3490.0415 693.3900 -37.7527 -1310.7688 0.0000 7723.0238 4913.3779 20540.8177 300.1365 15627.4397 20574.3705 299.9913 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: 179.925, 0.0128397/step Wall: 181.228, 0.0129343/step, 1.75691 hours remaining, 92.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 1779.5252 3271.4525 3476.0566 703.0793 -37.5961 -1313.6327 0.0000 7722.6069 4878.8243 20480.3159 298.0257 15601.4917 20520.2418 296.7941 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 1784.1074 3290.4688 3481.9574 703.9809 -37.2063 -1301.5130 0.0000 7726.8790 4892.7079 20541.3820 298.8738 15648.6741 20576.6455 297.7038 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 1754.5061 3269.2238 3495.6430 683.6934 -39.2634 -1305.6463 0.0000 7725.0373 4980.6546 20563.8486 304.2461 15583.1940 20608.5458 299.2696 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 1758.1921 3319.9620 3466.7139 688.3170 -37.8344 -1262.4622 0.0000 7718.7695 4922.1137 20573.7716 300.6701 15651.6579 20613.4801 299.3900 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 1818.1392 3315.1987 3487.6783 688.2448 -38.2877 -1335.8790 0.0000 7724.5150 4882.6045 20542.2138 298.2567 15659.6093 20578.5214 300.0096 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 1839.0574 3331.5936 3474.4012 733.3921 -37.6057 -1345.2426 0.0000 7722.1496 4873.6916 20591.4373 297.7122 15717.7457 20629.2404 299.1942 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 1849.1001 3291.2671 3485.6563 707.7810 -38.0230 -1361.9865 0.0000 7731.2006 4866.5202 20531.5157 297.2741 15664.9955 20570.6144 299.3733 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 1867.5437 3280.9463 3456.3412 698.7142 -37.6106 -1342.7132 0.0000 7727.4130 4911.2260 20561.8607 300.0050 15650.6346 20599.0853 298.0341 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 1828.7351 3366.2791 3475.1934 681.9586 -37.3872 -1339.4601 0.0000 7731.0897 4810.9927 20517.4013 293.8822 15706.4086 20556.0171 298.1420 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 1810.3793 3248.5950 3456.5062 766.0764 -37.3988 -1357.4091 0.0000 7732.7599 4848.2172 20467.7261 296.1561 15619.5089 20508.0536 296.2506 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: 192.742, 0.012817/step Wall: 194.136, 0.0129077/step, 1.74971 hours remaining, 92.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 1765.8196 3306.8386 3441.7566 724.1648 -38.6362 -1347.7144 0.0000 7729.2946 4827.4491 20408.9726 294.8875 15581.5235 20452.6281 293.8084 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 1882.0919 3221.6886 3449.0546 688.0898 -38.9108 -1378.3488 0.0000 7727.6330 4835.8256 20387.1238 295.3991 15551.2983 20424.0745 294.5879 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 1795.0923 3219.9260 3427.0513 670.9476 -39.4521 -1299.3714 0.0000 7730.5604 4873.0696 20377.8238 297.6742 15504.7542 20423.7545 294.3729 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 1831.2816 3295.3264 3451.5369 702.9632 -38.9004 -1366.6306 0.0000 7729.3560 4890.3591 20495.2922 298.7304 15604.9331 20537.1639 294.6165 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 1768.4269 3363.7057 3451.7014 713.0941 -39.3050 -1356.4730 0.0000 7728.4700 4855.3643 20484.9842 296.5927 15629.6200 20521.0151 298.0779 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 1859.7040 3330.3431 3481.0399 679.0143 -38.1359 -1314.7252 0.0000 7726.6452 4770.4127 20494.2981 291.4034 15723.8854 20536.1268 296.2262 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 1828.2738 3327.0535 3493.6796 708.2095 -39.0898 -1373.5923 0.0000 7727.2503 4885.7093 20557.4940 298.4463 15671.7847 20594.1148 297.8535 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 1883.3612 3313.6842 3493.6918 691.2214 -38.3571 -1354.5601 0.0000 7723.9050 4823.3655 20536.3118 294.6380 15712.9463 20571.5533 298.9424 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 1790.6550 3296.2510 3505.7285 709.1295 -38.5508 -1327.0384 0.0000 7716.9701 4871.8995 20525.0444 297.6027 15653.1449 20564.3246 299.0133 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 1753.5192 3371.2068 3436.3068 709.0023 -39.0197 -1350.1169 0.0000 7724.2968 4867.0219 20472.2174 297.3048 15605.1955 20514.6372 298.1389 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: 205.61, 0.0128677/step Wall: 207.104, 0.0129681/step, 1.75429 hours remaining, 92.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 1826.6892 3390.5650 3484.3614 705.4747 -39.1069 -1352.5939 0.0000 7725.6625 4832.9256 20573.9777 295.2220 15741.0520 20609.4798 298.3810 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 1819.0566 3325.4092 3464.5968 715.7554 -38.8042 -1325.5365 0.0000 7714.8528 4929.4362 20604.7662 301.1174 15675.3300 20646.2052 300.0921 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 1761.2689 3308.5749 3503.3348 700.5358 -38.6644 -1338.0931 0.0000 7714.7146 4970.5262 20582.1977 303.6274 15611.6715 20625.2773 301.0615 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 1854.1324 3365.6856 3467.7874 701.0536 -38.8336 -1356.2865 0.0000 7720.7730 4860.5707 20574.8826 296.9107 15714.3119 20614.9025 299.6143 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 1826.2251 3321.8685 3451.0386 675.3477 -39.4008 -1316.8455 0.0000 7718.2732 4934.9546 20571.4612 301.4545 15636.5066 20613.1557 299.4579 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 1856.7323 3313.0176 3472.1140 710.6884 -38.4111 -1345.5544 0.0000 7717.9059 4943.4973 20629.9899 301.9763 15686.4927 20665.1008 300.6739 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 1757.7135 3320.4508 3494.7403 723.8555 -38.1696 -1306.0992 0.0000 7717.1037 4902.5318 20572.1268 299.4739 15669.5950 20618.7188 300.7883 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 1836.7052 3375.7211 3524.2228 694.3393 -38.8299 -1371.1941 0.0000 7726.2260 4783.5671 20530.7575 292.2069 15747.1904 20567.3488 298.3514 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 1839.2036 3267.8872 3509.7419 693.1507 -39.4434 -1351.7800 0.0000 7724.0757 4963.3560 20606.1918 303.1894 15642.8357 20646.2779 299.5077 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 1807.2716 3293.4720 3484.3934 699.0064 -39.5670 -1321.2307 0.0000 7715.4186 4981.4982 20620.2625 304.2976 15638.7644 20662.2764 300.7223 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: 218.488, 0.0128784/step Wall: 220.073, 0.0129687/step, 1.75077 hours remaining, 92.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 1821.4704 3336.1495 3453.9988 724.2123 -37.5290 -1300.6167 0.0000 7722.8714 4911.3599 20631.9167 300.0132 15720.5568 20672.3359 301.9101 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 1831.4986 3333.9996 3493.0766 685.6864 -36.4093 -1358.7362 0.0000 7719.4753 4995.6875 20664.2785 305.1644 15668.5910 20704.5906 302.2512 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 1861.4620 3325.4565 3517.9958 690.2693 -36.7799 -1363.1428 0.0000 7718.0590 4975.7455 20689.0653 303.9462 15713.3198 20732.3572 302.4724 LDB: ============= START OF LOAD BALANCING ============== 224.047 LDB: ============== END OF LOAD BALANCING =============== 224.048 LDB: =============== DONE WITH MIGRATION ================ 224.048 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 1846.7736 3367.8243 3488.6825 685.8132 -36.4252 -1324.3781 0.0000 7717.6490 4932.5270 20678.4663 301.3062 15745.9393 20715.1802 302.2160 LDB: ============= START OF LOAD BALANCING ============== 225.369 LDB: ============== END OF LOAD BALANCING =============== 225.369 LDB: =============== DONE WITH MIGRATION ================ 225.369 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 1832.2919 3287.3919 3493.3044 723.4964 -37.9246 -1293.3990 0.0000 7705.6526 5024.9102 20735.7238 306.9495 15710.8136 20780.3367 304.7771 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 1830.1409 3289.4214 3494.9781 741.0735 -38.9083 -1344.5300 0.0000 7716.2009 4998.5238 20686.9003 305.3377 15688.3765 20729.6683 303.4220 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 1805.2972 3435.7004 3480.8804 672.7094 -37.5305 -1342.2003 0.0000 7707.8637 4923.7626 20646.4828 300.7708 15722.7202 20689.0232 303.5027 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 1794.1059 3320.7919 3442.6047 727.0485 -38.1598 -1315.9970 0.0000 7704.1256 4937.0168 20571.5367 301.5805 15634.5199 20613.0908 301.2840 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 1816.6459 3231.1162 3476.4219 730.1351 -38.6350 -1334.2675 0.0000 7712.8377 5019.3628 20613.6170 306.6106 15594.2542 20653.3941 302.2109 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 1804.3376 3364.1392 3444.6677 709.4010 -39.9031 -1345.0047 0.0000 7722.6978 4941.4822 20601.8175 301.8532 15660.3353 20646.3503 301.5123 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: 231.395, 0.0129068/step Wall: 233.072, 0.0129995/step, 1.75133 hours remaining, 92.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 1856.5307 3354.8478 3458.1745 701.1194 -39.8370 -1320.8195 0.0000 7716.0291 4986.3663 20712.4114 304.5950 15726.0450 20749.5418 302.5367 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 1801.7533 3359.6272 3487.6240 702.9592 -39.2259 -1310.1735 0.0000 7716.9539 4926.1517 20645.6699 300.9168 15719.5182 20683.3884 303.6189 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 1846.3250 3285.0947 3465.3325 713.0596 -40.3402 -1313.4397 0.0000 7717.8968 4944.3735 20618.3022 302.0299 15673.9287 20657.3211 302.1710 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 1855.4574 3328.8120 3480.1706 724.2603 -39.9033 -1313.5451 0.0000 7727.4993 4929.8308 20692.5819 301.1415 15762.7512 20731.3352 302.0476 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 1861.7365 3342.1191 3489.1258 714.3335 -38.8172 -1394.8777 0.0000 7731.9697 4929.1455 20634.7352 301.0996 15705.5897 20675.4249 301.8637 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 1881.2902 3301.0530 3496.9159 728.6499 -38.1886 -1322.3831 0.0000 7725.3399 4928.4536 20701.1308 301.0574 15772.6772 20740.4206 301.4904 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 1839.9627 3408.9407 3446.4577 695.9410 -39.5661 -1325.7192 0.0000 7724.9515 4920.6950 20671.6633 300.5834 15750.9683 20709.7131 302.6388 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 1825.7604 3326.7847 3487.1599 694.7722 -38.6979 -1306.4489 0.0000 7729.4568 5034.4537 20753.2409 307.5325 15718.7872 20794.8684 303.7415 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 1863.5882 3348.2086 3478.6197 701.8150 -38.9383 -1370.0109 0.0000 7728.6510 4956.9063 20668.8395 302.7954 15711.9332 20704.4972 304.5111 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 1882.6365 3312.7251 3475.1576 684.2789 -38.8821 -1342.9519 0.0000 7725.8580 4968.7176 20667.5398 303.5169 15698.8222 20703.3695 303.8447 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: 244.242, 0.0128473/step Wall: 246.011, 0.0129387/step, 1.73953 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 1842.9607 3271.8860 3460.3407 730.2279 -39.2319 -1364.0207 0.0000 7723.9802 4955.3692 20581.5120 302.7015 15626.1428 20621.6069 301.7880 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 1800.2954 3353.2952 3461.1082 692.4663 -38.9096 -1286.6743 0.0000 7717.9377 4908.5307 20608.0498 299.8404 15699.5191 20648.9593 300.1286 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 1824.3430 3264.8898 3472.4579 712.5649 -39.6630 -1304.1921 0.0000 7724.5111 4934.7239 20589.6355 301.4404 15654.9116 20633.3835 300.9840 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 1820.3200 3304.1012 3490.1225 681.5487 -39.3256 -1335.6614 0.0000 7720.5923 4921.7038 20563.4014 300.6451 15641.6976 20596.5515 300.5228 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 1814.5273 3307.4884 3444.0143 700.4333 -38.4494 -1311.8840 0.0000 7717.8275 4953.6937 20587.6512 302.5992 15633.9574 20635.6463 298.5392 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 1874.3023 3338.6187 3462.6076 702.6321 -38.7496 -1326.5910 0.0000 7726.1865 4879.2865 20618.2932 298.0540 15739.0067 20657.6284 299.6141 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 1821.6948 3274.0618 3435.6095 690.8743 -38.3624 -1308.5511 0.0000 7724.3289 4907.5607 20507.2167 299.7811 15599.6560 20548.6246 298.5504 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 1778.0150 3409.7080 3448.6805 701.9259 -38.1543 -1348.5322 0.0000 7719.9130 4869.7638 20541.3197 297.4723 15671.5558 20583.3083 298.7341 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 1852.3406 3356.6638 3442.2359 680.8263 -37.7347 -1280.1951 0.0000 7724.0092 4873.8537 20611.9998 297.7221 15738.1461 20648.1271 299.1442 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 1825.3755 3368.0540 3472.7220 697.2815 -38.1685 -1333.3682 0.0000 7726.4633 4887.2105 20605.5700 298.5380 15718.3595 20642.6600 301.2960 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: 257.096, 0.0128542/step Wall: 258.956, 0.012945/step, 1.73679 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 1809.7853 3334.0454 3450.2372 679.9260 -38.4368 -1314.3506 0.0000 7720.8247 4967.6574 20609.6887 303.4522 15642.0313 20650.6396 299.9889 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 1817.3846 3441.8235 3499.6462 700.7113 -38.1312 -1320.2578 0.0000 7723.8082 4849.9716 20674.9564 296.2633 15824.9847 20714.9016 301.5642 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 1824.0563 3296.5059 3501.7492 695.4705 -37.0839 -1312.2572 0.0000 7714.7871 5004.0745 20687.3024 305.6767 15683.2279 20729.5629 302.9641 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 1818.8952 3382.9699 3506.4448 698.4230 -38.7087 -1323.4519 0.0000 7721.6054 4846.7399 20612.9175 296.0659 15766.1776 20653.0090 301.7251 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 1779.2738 3391.6835 3426.8657 688.7994 -39.3164 -1307.7717 0.0000 7719.8029 4917.9219 20577.2591 300.4140 15659.3372 20616.5795 300.4400 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 1818.9991 3408.3837 3457.2171 652.4114 -39.3600 -1333.5476 0.0000 7719.1838 4883.4355 20566.7229 298.3074 15683.2874 20609.3837 300.0897 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 1772.7057 3316.7269 3463.0257 680.1142 -38.6493 -1322.4118 0.0000 7716.2779 4920.0845 20507.8739 300.5461 15587.7894 20543.4302 300.0582 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 1796.2525 3351.1400 3432.6227 696.4906 -38.4107 -1318.8366 0.0000 7722.8633 4863.3711 20505.4930 297.0818 15642.1219 20544.0545 298.2772 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 1813.7693 3357.4128 3453.6363 692.3158 -36.9230 -1344.7042 0.0000 7724.6140 4810.1115 20470.2324 293.8284 15660.1209 20504.2275 297.7364 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 1835.1186 3325.3364 3455.4917 698.5209 -37.8274 -1332.4881 0.0000 7718.1962 4828.8222 20491.1705 294.9713 15662.3482 20525.1926 297.3602 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: 269.923, 0.012827/step Wall: 271.874, 0.012918/step, 1.72958 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 1841.1809 3371.9077 3464.6598 694.5178 -38.0225 -1315.0299 0.0000 7714.4391 4838.4183 20572.0711 295.5575 15733.6528 20606.3947 298.0763 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 1762.6550 3366.4378 3430.8560 688.5584 -37.3821 -1321.4587 0.0000 7721.9678 4923.1187 20534.7528 300.7315 15611.6341 20576.5633 298.7451 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 1807.2306 3345.3349 3431.2933 725.0199 -39.4368 -1330.1994 0.0000 7732.3781 4866.1369 20537.7576 297.2507 15671.6207 20582.7201 299.4397 LDB: ============= START OF LOAD BALANCING ============== 275.832 LDB: ============== END OF LOAD BALANCING =============== 275.832 LDB: =============== DONE WITH MIGRATION ================ 275.832 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 1793.4679 3319.6158 3441.6643 660.4996 -38.7373 -1355.1461 0.0000 7738.1121 4983.9072 20543.3834 304.4448 15559.4762 20584.3603 299.0005 LDB: ============= START OF LOAD BALANCING ============== 277.146 LDB: ============== END OF LOAD BALANCING =============== 277.146 LDB: =============== DONE WITH MIGRATION ================ 277.146 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 1774.7852 3331.6758 3452.7255 694.4412 -38.7295 -1346.6831 0.0000 7730.4961 4966.2225 20564.9337 303.3645 15598.7112 20604.8508 299.5821 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 1898.3726 3347.9370 3480.2932 669.6496 -38.3622 -1352.9589 0.0000 7720.9145 4815.6035 20541.4491 294.1639 15725.8456 20583.5465 298.3727 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 1837.8351 3329.0687 3467.6893 731.6713 -37.0116 -1338.4144 0.0000 7725.4161 4880.4765 20596.7309 298.1267 15716.2544 20634.9801 300.1272 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 1873.9089 3372.6106 3449.7798 693.4580 -37.3958 -1343.6541 0.0000 7736.0665 4911.8245 20656.5983 300.0416 15744.7738 20697.4745 300.1544 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 1800.5005 3365.7775 3462.4048 697.0365 -38.6057 -1346.7036 0.0000 7740.9925 4875.9470 20557.3495 297.8500 15681.4025 20596.3654 300.5758 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 1825.6224 3324.4879 3456.4221 698.1907 -39.7355 -1319.6660 0.0000 7738.4349 4897.1530 20580.9096 299.1454 15683.7566 20623.8399 298.5322 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: 282.763, 0.0128397/step Wall: 284.804, 0.0129299/step, 1.72758 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 1780.8157 3353.2812 3467.8350 694.4479 -40.1311 -1312.6094 0.0000 7738.6341 4934.6428 20616.9162 301.4354 15682.2734 20651.8788 300.2966 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 1768.8602 3387.0326 3463.6940 667.6195 -39.1367 -1298.8364 0.0000 7741.3623 4928.8180 20619.4135 301.0796 15690.5955 20666.5163 300.5452 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 1837.4610 3360.6815 3429.1790 700.3509 -40.2367 -1333.8560 0.0000 7733.8042 4886.5989 20573.9827 298.5007 15687.3838 20613.7145 300.7052 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 1825.4469 3362.3856 3449.2576 665.1864 -39.7726 -1295.6525 0.0000 7726.6038 4875.9960 20569.4513 297.8530 15693.4552 20608.7150 298.9108 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 1774.5226 3361.6196 3434.0078 697.1528 -38.9852 -1322.8141 0.0000 7728.2405 4892.5067 20526.2507 298.8615 15633.7440 20564.2228 298.2316 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 1787.9113 3348.0912 3438.2407 681.7368 -38.7440 -1343.1675 0.0000 7730.0029 4875.7906 20479.8620 297.8404 15604.0714 20522.8161 296.5646 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 1811.4550 3292.7927 3440.3656 713.3013 -39.3041 -1363.7886 0.0000 7729.4239 4985.2788 20569.5245 304.5286 15584.2458 20608.9954 297.8549 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 1882.3510 3317.7836 3461.2322 716.8088 -38.0804 -1318.5397 0.0000 7729.5719 4862.5710 20613.6984 297.0329 15751.1274 20649.6102 300.6897 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 1854.8597 3287.8118 3459.7311 711.0420 -38.8924 -1332.7506 0.0000 7733.3338 4933.0442 20608.1796 301.3378 15675.1354 20650.4529 300.5185 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 1838.7951 3278.2073 3448.7862 701.1406 -38.4872 -1319.9724 0.0000 7736.7613 4921.0366 20566.2675 300.6043 15645.2310 20610.2946 299.6035 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: 295.543, 0.0127797/step Wall: 297.674, 0.0128704/step, 1.71605 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 1813.2767 3302.5293 3464.4646 702.0647 -39.7404 -1295.3331 0.0000 7732.9615 4878.4126 20558.6358 298.0006 15680.2232 20596.8831 298.2718 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 1852.0854 3269.5987 3448.4544 681.4413 -39.8038 -1327.9846 0.0000 7735.5418 4915.5611 20534.8943 300.2698 15619.3332 20575.7784 298.8163 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 1858.7600 3345.4858 3445.6287 688.1621 -38.6584 -1330.6617 0.0000 7743.7629 4844.8642 20557.3436 295.9513 15712.4794 20593.9954 298.2562 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 1822.9220 3337.6425 3452.6885 683.8820 -38.2260 -1328.9129 0.0000 7749.0908 4835.6693 20514.7562 295.3896 15679.0868 20548.2948 298.2408 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 1833.5222 3266.0965 3414.7442 684.6312 -39.0889 -1323.1864 0.0000 7744.2390 4883.8952 20464.8531 298.3355 15580.9579 20508.5315 296.0724 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 1838.3359 3255.6948 3450.8942 707.0474 -39.3143 -1318.4555 0.0000 7740.0328 4876.6812 20510.9166 297.8948 15634.2354 20550.9846 297.7012 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 1782.1448 3305.2267 3436.0309 715.2878 -38.0997 -1350.6111 0.0000 7740.5752 4910.0619 20500.6165 299.9339 15590.5546 20540.8649 297.8477 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 1856.1062 3300.9823 3425.2049 723.7887 -38.3268 -1325.9522 0.0000 7729.8084 4852.9441 20524.5557 296.4448 15671.6116 20558.6996 299.6752 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 1823.3043 3413.3072 3454.0805 698.7027 -38.6956 -1341.8192 0.0000 7729.3854 4787.2550 20525.5202 292.4322 15738.2652 20561.3940 299.0665 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 1782.0396 3291.4511 3464.3480 701.1131 -40.1324 -1329.0810 0.0000 7724.0952 4963.9607 20557.7944 303.2264 15593.8337 20603.9307 299.3783 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: 308.357, 0.0128137/step Wall: 310.578, 0.0129038/step, 1.71692 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 1807.7549 3262.7422 3481.4206 704.5269 -40.9893 -1344.9523 0.0000 7730.7562 4887.7098 20488.9690 298.5685 15601.2592 20525.1032 299.1108 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 1818.2292 3287.3025 3495.6980 686.8505 -40.1253 -1359.4873 0.0000 7726.6630 4898.0144 20513.1452 299.1980 15615.1307 20551.1082 299.0274 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 1821.2556 3274.2148 3465.2783 692.7147 -39.9536 -1308.7399 0.0000 7727.8489 4859.5168 20492.1357 296.8463 15632.6189 20532.8257 297.7901 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 1803.2358 3332.6511 3454.6087 704.2986 -40.3726 -1358.7642 0.0000 7726.8552 4891.1911 20513.7037 298.7812 15622.5126 20547.9275 297.8979 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 1810.0548 3301.3214 3483.1632 672.7103 -42.0134 -1289.5022 0.0000 7729.3626 4859.6288 20524.7256 296.8532 15665.0968 20568.3894 298.5328 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 1789.5269 3356.0903 3468.3168 703.3577 -40.7848 -1378.1594 0.0000 7732.8542 4923.7993 20555.0011 300.7731 15631.2017 20591.8887 298.3198 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 1779.2522 3321.3591 3443.9215 738.1408 -39.9394 -1348.3362 0.0000 7735.8681 4986.6730 20616.9392 304.6137 15630.2662 20661.3648 300.4671 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 1815.9391 3264.4150 3430.6379 727.5431 -40.0430 -1267.1820 0.0000 7735.4851 4913.3014 20580.0966 300.1318 15666.7952 20624.1598 300.7039 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 1787.5685 3331.9809 3465.0222 700.5692 -40.0997 -1299.1133 0.0000 7739.4755 4920.2453 20605.6487 300.5560 15685.4034 20643.1993 300.2260 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 1801.9241 3372.9940 3450.3563 697.0875 -39.2113 -1328.7546 0.0000 7745.7195 4874.9884 20575.1040 297.7914 15700.1155 20612.6910 301.4531 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: 321.209, 0.0128521/step Wall: 323.519, 0.0129413/step, 1.71832 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 1797.1307 3350.9599 3495.2997 686.8795 -38.3416 -1366.0679 0.0000 7746.1455 4855.1331 20527.1391 296.5786 15672.0060 20569.5920 299.9533 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 1828.4772 3298.4458 3440.7480 718.8438 -38.7189 -1337.1980 0.0000 7738.5841 4833.6940 20482.8760 295.2689 15649.1820 20520.4347 296.5843 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 1790.4286 3326.0537 3468.2416 689.6650 -39.9898 -1347.6912 0.0000 7739.2069 4955.6161 20581.5308 302.7166 15625.9147 20620.1751 298.8735 LDB: ============= START OF LOAD BALANCING ============== 327.467 LDB: ============== END OF LOAD BALANCING =============== 327.467 LDB: =============== DONE WITH MIGRATION ================ 327.467 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 1770.8381 3306.5886 3449.2788 704.2278 -39.4640 -1325.6384 0.0000 7736.0038 4952.4130 20554.2476 302.5210 15601.8346 20595.9091 299.1959 LDB: ============= START OF LOAD BALANCING ============== 328.777 LDB: ============== END OF LOAD BALANCING =============== 328.777 LDB: =============== DONE WITH MIGRATION ================ 328.777 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 1796.5368 3358.6081 3467.6281 727.8635 -40.0768 -1324.2081 0.0000 7727.3198 4922.8256 20636.4969 300.7136 15713.6713 20672.5875 300.6632 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 1856.2457 3289.1800 3460.5751 694.9973 -40.0836 -1345.6657 0.0000 7731.7527 4934.7605 20581.7621 301.4426 15647.0016 20620.9023 299.7813 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 1766.5126 3273.4153 3440.0105 718.9063 -39.6404 -1330.0456 0.0000 7730.1536 4936.1071 20495.4195 301.5249 15559.3124 20543.6966 298.7494 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 1821.3736 3300.9139 3423.2051 712.3312 -38.7898 -1306.0354 0.0000 7732.9481 4911.4635 20557.4102 300.0195 15645.9468 20596.8810 297.8197 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 1794.3588 3332.5483 3413.8909 694.8800 -39.1880 -1347.9387 0.0000 7745.0668 4974.0259 20567.6440 303.8412 15593.6181 20610.6030 299.1635 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 1768.6927 3315.7700 3463.0123 690.8797 -39.5847 -1303.2709 0.0000 7739.3179 4959.0329 20593.8499 302.9253 15634.8169 20637.8594 300.4857 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: 334.062, 0.0128535/step Wall: 336.462, 0.0129428/step, 1.71492 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 1759.0819 3341.3930 3432.3685 737.1993 -39.5849 -1324.6171 0.0000 7740.0277 4942.8041 20588.6726 301.9340 15645.8685 20627.9814 299.3213 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 1817.7327 3311.2992 3430.4392 711.8612 -39.6191 -1277.0123 0.0000 7738.3772 4936.0861 20629.1642 301.5236 15693.0781 20671.1381 301.0492 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 1803.9462 3376.2625 3475.1656 680.0094 -38.1995 -1334.4511 0.0000 7744.5230 4956.0616 20663.3177 302.7438 15707.2561 20706.5224 301.3640 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 1766.0806 3359.2764 3459.8681 710.6787 -38.8916 -1289.0756 0.0000 7734.1334 4970.6000 20672.6699 303.6319 15702.0699 20715.2741 302.8925 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 1894.7339 3320.4507 3463.2312 713.5411 -39.8863 -1332.7249 0.0000 7733.9076 4987.0718 20740.3251 304.6381 15753.2533 20781.0553 303.4312 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 1816.4485 3396.2842 3474.3126 737.9119 -40.0475 -1326.0611 0.0000 7723.7498 4984.3901 20766.9885 304.4743 15782.5984 20810.9728 305.0343 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 1886.2529 3334.2622 3478.4137 689.2009 -39.2047 -1322.7801 0.0000 7727.2687 5018.4613 20771.8749 306.5555 15753.4137 20811.5424 306.3056 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 1874.1703 3323.1383 3430.9753 717.0076 -40.0020 -1282.1307 0.0000 7737.6007 5004.1250 20764.8845 305.6798 15760.7596 20805.3852 306.5112 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 1910.7335 3369.3281 3436.2579 704.7538 -39.3365 -1339.2976 0.0000 7743.9630 4930.1091 20716.5112 301.1585 15786.4021 20757.6859 305.6087 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 1890.2117 3418.1321 3466.3858 697.5376 -39.3788 -1357.8700 0.0000 7737.5076 4864.8875 20677.4136 297.1744 15812.5261 20720.4027 302.6694 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: 346.92, 0.0128579/step Wall: 349.409, 0.0129468/step, 1.71186 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 1819.3275 3399.4951 3443.9702 709.6325 -39.8741 -1399.3454 0.0000 7734.8128 4949.5580 20617.5766 302.3466 15668.0185 20653.1729 303.7274 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 1840.4859 3341.6110 3475.8448 697.6483 -40.1446 -1380.3218 0.0000 7742.6296 4923.2410 20600.9941 300.7390 15677.7531 20644.0304 300.4176 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 1821.3996 3299.0230 3463.7860 694.0613 -38.7506 -1313.8589 0.0000 7737.5751 4889.0832 20552.3186 298.6524 15663.2354 20594.1766 299.5311 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 1911.9052 3350.7364 3471.4222 688.0926 -39.0294 -1359.6153 0.0000 7742.0297 4859.4626 20625.0040 296.8430 15765.5415 20667.0050 301.2444 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 1845.8770 3392.6283 3442.6752 697.9111 -39.1800 -1346.4968 0.0000 7740.5220 4934.2126 20668.1495 301.4092 15733.9369 20712.0149 301.0141 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 1880.6348 3331.3987 3436.6567 714.3161 -40.3963 -1327.7178 0.0000 7737.8790 4959.1555 20691.9268 302.9328 15732.7713 20732.0870 302.7265 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 1810.1831 3334.0871 3479.4193 709.0227 -39.8524 -1349.0880 0.0000 7737.4672 4949.1383 20630.3773 302.3209 15681.2389 20675.0927 304.3549 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 1824.2757 3362.2249 3481.5198 672.5420 -41.0794 -1343.1137 0.0000 7742.0121 4956.0460 20654.4275 302.7429 15698.3815 20696.5721 302.2815 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 1832.5942 3290.5689 3456.6528 721.0782 -40.3209 -1361.4162 0.0000 7740.9563 4937.9703 20578.0837 301.6387 15640.1133 20618.4800 300.7913 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 1817.1543 3279.8914 3488.3854 675.4006 -40.2952 -1312.8891 0.0000 7734.4184 4939.9540 20582.0198 301.7599 15642.0658 20624.7542 300.7362 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: 359.758, 0.0128374/step Wall: 362.335, 0.0129259/step, 1.70549 hours remaining, 92.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 1788.9371 3342.0260 3478.8410 705.4212 -41.3067 -1320.2670 0.0000 7729.8826 4944.8886 20628.4228 302.0613 15683.5342 20664.2242 299.3403 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 1809.4072 3369.2077 3471.2761 693.4583 -40.9590 -1313.9510 0.0000 7734.2874 4904.6372 20627.3640 299.6025 15722.7268 20664.2714 301.3193 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 1816.6005 3336.1218 3478.9253 697.2554 -40.8833 -1299.9572 0.0000 7733.6541 4870.5517 20592.2684 297.5204 15721.7166 20632.3738 300.5937 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 1828.9206 3294.7939 3504.0387 669.2638 -39.9764 -1355.8549 0.0000 7739.2169 4918.8142 20559.2168 300.4686 15640.4026 20598.4903 300.0511 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 1809.0102 3304.4262 3455.9390 694.1989 -40.3119 -1336.1400 0.0000 7734.6789 4880.3730 20502.1743 298.1203 15621.8013 20538.2299 298.9812 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 1795.2403 3353.6705 3493.2529 685.0665 -40.1408 -1339.1168 0.0000 7739.6953 4867.1499 20554.8179 297.3126 15687.6680 20590.5954 297.1405 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 1798.2400 3360.4028 3493.3959 681.7276 -40.5209 -1317.0149 0.0000 7737.1566 4878.9849 20592.3720 298.0356 15713.3871 20634.7417 299.4434 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 1809.7656 3321.9263 3500.9142 702.4123 -39.6034 -1303.1954 0.0000 7735.2891 4907.3504 20634.8592 299.7683 15727.5088 20671.6638 301.7220 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 1741.4045 3340.2267 3456.9171 683.8854 -39.1963 -1328.4503 0.0000 7738.1175 5004.1620 20597.0667 305.6821 15592.9047 20642.6130 301.0844 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 1787.6357 3309.8670 3491.5824 710.6209 -39.4892 -1310.7344 0.0000 7736.8802 4915.7207 20602.0832 300.2796 15686.3625 20639.3843 300.4895 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: 372.587, 0.0128297/step Wall: 375.252, 0.012917/step, 1.70074 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 1759.7813 3343.6970 3476.5302 678.9316 -39.4026 -1315.7427 0.0000 7736.9832 4930.4173 20571.1954 301.1773 15640.7781 20616.4448 299.9516 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 1757.5914 3326.9871 3477.7664 701.1338 -39.6575 -1343.4139 0.0000 7737.3710 5017.1674 20634.9457 306.4765 15617.7783 20683.6907 300.5834 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 1800.7867 3373.5785 3492.2602 699.7888 -39.7137 -1325.0824 0.0000 7735.2706 4863.0300 20599.9186 297.0609 15736.8886 20635.3252 299.8808 LDB: ============= START OF LOAD BALANCING ============== 379.199 LDB: ============== END OF LOAD BALANCING =============== 379.199 LDB: =============== DONE WITH MIGRATION ================ 379.199 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 1771.4604 3309.0352 3444.8789 718.5563 -39.9803 -1354.7089 0.0000 7742.7317 4945.5964 20537.5697 302.1046 15591.9734 20577.0153 299.2032 LDB: ============= START OF LOAD BALANCING ============== 380.511 LDB: ============== END OF LOAD BALANCING =============== 380.512 LDB: =============== DONE WITH MIGRATION ================ 380.512 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 1818.1278 3358.8307 3426.8047 689.1113 -40.1253 -1311.7725 0.0000 7737.6028 4825.0420 20503.6214 294.7404 15678.5794 20547.7769 298.3827 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 1804.5687 3258.6435 3471.1460 714.8831 -39.5483 -1321.9722 0.0000 7745.1537 4859.5889 20492.4634 296.8507 15632.8745 20531.1915 298.5540 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 1802.9813 3280.6171 3422.8304 711.1104 -40.2693 -1298.3980 0.0000 7735.9025 4900.8091 20515.5836 299.3687 15614.7745 20550.0064 298.0483 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 1831.9485 3282.9269 3507.8867 699.7590 -40.5229 -1305.7167 0.0000 7738.1022 4890.6457 20605.0295 298.7479 15714.3838 20646.4390 299.5317 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 1784.6999 3345.7753 3430.2102 705.0946 -40.5166 -1335.2075 0.0000 7736.2634 4949.1148 20575.4340 302.3195 15626.3192 20617.8208 300.0629 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 1838.1012 3415.3468 3450.0065 730.8835 -41.0105 -1333.9186 0.0000 7736.7337 4882.3736 20678.5163 298.2426 15796.1427 20719.7761 301.4008 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: 385.416, 0.0128285/step Wall: 388.165, 0.0129128/step, 1.6966 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 1823.4282 3369.3066 3395.5768 682.0807 -39.6404 -1337.2459 0.0000 7738.6571 5007.4543 20639.6173 305.8832 15632.1630 20681.6251 301.8721 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 1818.0402 3354.4395 3442.5015 695.0256 -40.7231 -1324.2250 0.0000 7743.7859 4925.0079 20613.8525 300.8469 15688.8446 20653.9074 301.6144 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 1815.4953 3364.1668 3443.0637 677.8546 -39.4786 -1331.2063 0.0000 7749.1087 5002.5035 20681.5077 305.5808 15679.0042 20727.4384 301.6590 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 1774.7165 3357.0530 3463.4870 699.7503 -39.9933 -1325.3429 0.0000 7755.7356 4980.8729 20666.2791 304.2594 15685.4062 20706.2554 303.7708 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 1803.2168 3318.2580 3487.0538 720.4159 -39.4290 -1283.7602 0.0000 7743.1752 4960.7040 20709.6344 303.0274 15748.9304 20750.3952 302.9016 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 1842.4083 3344.3244 3478.0667 705.6177 -39.4311 -1285.2003 0.0000 7752.9257 4933.5090 20732.2203 301.3662 15798.7113 20772.7575 304.3218 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 1804.2307 3359.2764 3456.9006 698.8784 -40.5310 -1336.5911 0.0000 7751.1789 4999.1747 20692.5176 305.3774 15693.3429 20733.6621 304.0414 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 1801.8083 3327.0520 3477.9858 714.1653 -41.8490 -1327.2627 0.0000 7745.1066 4900.9732 20597.9796 299.3787 15697.0064 20639.0406 302.2943 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 1815.3035 3321.6483 3451.5253 704.0970 -41.4378 -1326.1789 0.0000 7744.9827 4991.1999 20661.1400 304.8903 15669.9401 20703.9550 301.8276 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 1815.1943 3295.9686 3482.3432 727.4932 -41.1413 -1313.1355 0.0000 7740.3905 4910.9221 20618.0352 299.9865 15707.1131 20662.5519 302.0378 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: 398.256, 0.0128405/step Wall: 401.087, 0.0129219/step, 1.6942 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 1819.7741 3345.0000 3452.3747 691.6560 -41.3686 -1315.1358 0.0000 7747.2865 4906.9148 20606.5018 299.7417 15699.5870 20636.9473 302.6654 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 1803.8133 3417.5166 3457.5116 670.7302 -40.9868 -1370.3053 0.0000 7755.8819 4860.6645 20554.8260 296.9164 15694.1614 20592.2758 299.6289 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 1794.3807 3298.7725 3456.6629 711.5647 -41.2153 -1333.4606 0.0000 7745.6883 4960.0903 20592.4835 302.9899 15632.3932 20631.0946 299.2788 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 1800.6528 3358.2508 3431.0966 700.4959 -39.9890 -1309.9129 0.0000 7750.0837 4911.1641 20601.8420 300.0012 15690.6780 20637.0935 300.3754 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 1811.6301 3342.3538 3454.0479 710.3129 -40.1388 -1340.2057 0.0000 7750.1510 4936.6028 20624.7540 301.5552 15688.1512 20668.1779 301.8377 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 1820.1093 3288.9635 3459.7877 710.4557 -41.5687 -1282.5836 0.0000 7744.8932 4912.4669 20612.5240 300.0808 15700.0571 20658.1184 301.1498 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 1863.5940 3335.3064 3435.4945 710.0020 -41.0473 -1341.9751 0.0000 7744.7208 4929.1634 20635.2587 301.1007 15706.0953 20678.0197 300.4402 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 1837.4984 3405.7914 3459.3325 669.5623 -40.3551 -1360.1003 0.0000 7744.1179 4906.6298 20622.4769 299.7243 15715.8471 20662.4401 302.3852 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 1852.1448 3221.4830 3452.5847 694.5811 -40.9658 -1290.6078 0.0000 7747.6029 4969.6465 20606.4696 303.5737 15636.8230 20651.9305 302.0485 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 1850.2919 3335.5840 3443.6117 722.2206 -40.4136 -1333.9686 0.0000 7757.7345 4868.6130 20603.6734 297.4020 15735.0604 20644.0715 300.7303 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: 411.103, 0.0128465/step Wall: 414.014, 0.0129271/step, 1.6913 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 1797.4536 3299.3410 3458.3024 692.5069 -41.8442 -1303.2527 0.0000 7759.5338 4886.6748 20548.7157 298.5053 15662.0409 20588.4523 298.1279 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 1824.8656 3270.6793 3481.7174 715.0302 -40.3338 -1329.8371 0.0000 7755.5015 4858.5432 20536.1665 296.7869 15677.6232 20570.3205 297.8439 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 1807.9273 3400.6829 3433.6077 681.9478 -40.2322 -1355.6910 0.0000 7756.2324 4895.5634 20580.0383 299.0483 15684.4750 20621.0101 298.6626 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 1782.4922 3333.8989 3453.0111 721.3600 -40.6656 -1299.4772 0.0000 7752.0909 4907.3403 20610.0506 299.7677 15702.7103 20649.0044 299.2314 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 1840.7712 3358.7328 3456.4101 719.7368 -40.6447 -1291.3946 0.0000 7758.8912 4843.1117 20645.6146 295.8442 15802.5028 20683.9851 300.3107 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 1838.9423 3323.1463 3428.5247 734.5111 -41.2016 -1341.4189 0.0000 7757.6182 4998.3727 20698.4949 305.3284 15700.1221 20738.1328 303.1452 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 1797.6341 3323.9791 3433.7211 719.8626 -41.8457 -1297.8698 0.0000 7754.3791 4974.2696 20664.1301 303.8561 15689.8606 20705.4865 302.6329 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 1839.0632 3335.1195 3424.4642 721.5037 -41.2394 -1293.2565 0.0000 7756.1030 4934.8686 20676.6262 301.4492 15741.7576 20713.6327 301.9652 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 1815.9807 3334.0798 3421.3037 701.0445 -41.2351 -1287.5455 0.0000 7750.8664 4974.3807 20668.8751 303.8629 15694.4945 20707.5989 301.2843 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 1864.1982 3357.9106 3453.4668 711.2806 -40.3673 -1323.4224 0.0000 7743.7061 4875.8970 20642.6696 297.8469 15766.7726 20681.5816 302.3163 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: 423.952, 0.0128487/step Wall: 426.942, 0.0129283/step, 1.68786 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 1835.5081 3407.4757 3448.1902 680.9635 -41.9339 -1304.0551 0.0000 7746.8602 4925.0003 20698.0089 300.8464 15773.0085 20736.6034 302.9163 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 1819.7695 3337.5486 3411.9221 697.6606 -41.5201 -1281.1842 0.0000 7748.5347 4967.4291 20660.1602 303.4382 15692.7311 20703.0004 303.2207 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 1900.2112 3374.3326 3411.7224 689.8958 -40.2404 -1335.7700 0.0000 7749.5968 4938.3138 20688.0620 301.6597 15749.7483 20727.3915 303.5034 LDB: ============= START OF LOAD BALANCING ============== 430.892 LDB: ============== END OF LOAD BALANCING =============== 430.892 LDB: =============== DONE WITH MIGRATION ================ 430.892 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 1852.8016 3256.0443 3474.4397 733.1486 -40.3214 -1287.7944 0.0000 7743.3798 4999.3167 20731.0149 305.3861 15731.6982 20775.1648 304.2399 LDB: ============= START OF LOAD BALANCING ============== 432.202 LDB: ============== END OF LOAD BALANCING =============== 432.202 LDB: =============== DONE WITH MIGRATION ================ 432.203 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 1832.7063 3326.9983 3456.4317 733.8752 -39.5823 -1290.8831 0.0000 7743.0637 4942.7490 20705.3588 301.9306 15762.6098 20747.6078 302.9666 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 1867.0956 3319.5755 3453.8264 691.8881 -39.3559 -1359.6251 0.0000 7747.9865 4918.1491 20599.5403 300.4279 15681.3912 20645.6327 302.1279 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 1817.3206 3359.5280 3457.5243 722.8928 -38.8248 -1305.8090 0.0000 7745.7972 4919.1254 20677.5544 300.4876 15758.4290 20716.0900 302.3396 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 1812.0080 3332.9569 3483.4680 710.2812 -39.5203 -1332.2711 0.0000 7753.4892 4939.9977 20660.4097 301.7626 15720.4120 20701.6723 301.9053 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 1764.8414 3351.8897 3441.0567 702.2800 -39.8876 -1317.3043 0.0000 7753.5686 5034.4735 20690.9180 307.5337 15656.4445 20737.1093 303.0528 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 1843.7320 3368.8899 3456.6690 710.1980 -39.7311 -1324.7039 0.0000 7755.3790 4947.4276 20717.8605 302.2164 15770.4329 20757.4958 303.7817 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: 436.794, 0.0128423/step Wall: 439.864, 0.0129215/step, 1.68338 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 1824.8838 3349.6198 3436.4901 702.0312 -39.3605 -1307.9466 0.0000 7754.2472 4926.5386 20646.5036 300.9404 15719.9650 20691.4971 303.5303 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 1829.5303 3396.2494 3462.3441 715.8184 -39.0506 -1343.8565 0.0000 7755.3498 4931.4330 20707.8178 301.2394 15776.3848 20743.6436 301.5923 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 1810.3889 3291.6722 3472.1737 707.7968 -39.5301 -1268.1037 0.0000 7746.3915 5034.5849 20755.3743 307.5405 15720.7894 20798.6556 304.2436 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 1883.1663 3396.3358 3476.0078 711.2611 -39.8559 -1341.9514 0.0000 7749.4964 4925.3395 20759.7996 300.8672 15834.4600 20797.0717 305.7331 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 1845.2853 3334.0138 3460.5738 704.2864 -40.3241 -1302.5183 0.0000 7746.4218 5008.9578 20756.6965 305.9750 15747.7387 20794.5407 304.7886 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 1829.4862 3347.7181 3481.1251 737.1237 -39.4138 -1318.0255 0.0000 7755.5796 5004.1089 20797.7022 305.6788 15793.5933 20836.2054 305.9513 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 1845.5052 3366.3567 3481.6451 704.2101 -39.3022 -1282.8512 0.0000 7749.0873 4911.4713 20736.1222 300.0200 15824.6510 20778.4127 303.7303 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 1852.9809 3371.1055 3460.7377 736.4405 -40.3888 -1312.7808 0.0000 7751.4221 4925.8710 20745.3882 300.8996 15819.5172 20785.4596 304.2743 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 1834.2801 3362.2697 3467.8755 713.8551 -39.3815 -1335.1914 0.0000 7760.8316 4978.0747 20742.6138 304.0885 15764.5391 20780.1105 304.2375 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 1860.6893 3306.8598 3478.4586 710.6812 -38.4048 -1344.3139 0.0000 7766.0237 4903.6282 20643.6220 299.5409 15739.9938 20684.2950 302.8606 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: 449.642, 0.0128481/step Wall: 452.794, 0.0129304/step, 1.68095 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 1839.8909 3243.9177 3466.3734 722.3592 -38.7858 -1313.0548 0.0000 7769.1401 4949.0186 20638.8593 302.3136 15689.8407 20681.2769 301.5085 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 1787.9649 3280.3910 3444.1694 695.6433 -37.9455 -1299.5910 0.0000 7766.4493 5015.6606 20652.7420 306.3845 15637.0814 20692.0195 301.0263 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 1817.4083 3331.5038 3505.8918 672.9075 -38.1639 -1292.5650 0.0000 7766.0190 4854.9001 20617.9017 296.5643 15763.0016 20657.1186 300.6197 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 1786.2548 3337.1884 3483.5271 685.3177 -37.5433 -1289.4275 0.0000 7755.4004 4933.1358 20653.8534 301.3434 15720.7176 20693.3172 300.3776 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 1790.1052 3292.4929 3433.9242 683.4906 -39.5159 -1289.3213 0.0000 7749.3204 5021.8918 20642.3880 306.7651 15620.4962 20683.2052 301.1138 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 1758.1756 3312.6778 3463.5462 734.4427 -38.8852 -1315.5499 0.0000 7750.7623 4853.6537 20518.8233 296.4882 15665.1696 20558.5812 299.4710 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 1820.3374 3256.0026 3468.3679 713.3255 -38.3650 -1276.6948 0.0000 7746.4226 4889.4700 20578.8661 298.6760 15689.3961 20622.5859 297.6020 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 1777.4358 3345.5069 3453.6899 708.9678 -38.0391 -1336.0634 0.0000 7757.1956 4887.7339 20556.4274 298.5700 15668.6935 20594.2795 298.9489 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 1769.5420 3248.0039 3454.6688 691.9885 -38.5031 -1307.2783 0.0000 7753.8042 4927.2694 20499.4954 300.9850 15572.2260 20539.9732 297.5634 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 1821.8687 3281.7182 3454.0840 698.2970 -39.0524 -1354.2203 0.0000 7754.0740 4878.5756 20495.3448 298.0106 15616.7692 20536.3800 298.4962 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: 462.495, 0.0128529/step Wall: 465.729, 0.0129353/step, 1.678 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 1800.4489 3265.2798 3427.6771 724.5694 -37.9542 -1292.8574 0.0000 7747.2368 4863.1915 20497.5919 297.0708 15634.4004 20534.9924 295.9578 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 1771.0244 3303.4545 3469.9562 681.2283 -37.9003 -1328.3439 0.0000 7753.3542 4944.9355 20557.7088 302.0642 15612.7734 20599.3388 298.0070 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 1793.2169 3284.9026 3486.3257 698.0489 -37.5901 -1287.2595 0.0000 7758.7479 4886.0502 20582.4427 298.4671 15696.3925 20618.9165 299.1271 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 1759.9618 3373.5424 3463.6041 696.3598 -38.5708 -1373.0550 0.0000 7760.7210 4938.6735 20581.2368 301.6817 15642.5633 20621.2562 299.8479 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 1799.3437 3366.3401 3476.6076 690.4116 -39.0533 -1308.0109 0.0000 7762.0441 4878.4662 20626.1490 298.0039 15747.6829 20664.3744 299.3479 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 1888.0183 3396.8576 3467.3222 661.4404 -38.6917 -1317.8570 0.0000 7754.1712 4895.5092 20706.7703 299.0449 15811.2611 20741.8111 302.4583 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 1820.4623 3314.1391 3473.2359 698.9734 -37.4181 -1334.8624 0.0000 7749.1083 4936.9591 20620.5975 301.5769 15683.6384 20664.0170 303.3209 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 1818.4775 3316.1288 3513.5684 676.0438 -37.9813 -1348.7902 0.0000 7748.0594 4973.8966 20659.4030 303.8333 15685.5064 20694.5474 301.0458 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 1827.9690 3349.0554 3522.1170 688.3747 -38.6021 -1301.5927 0.0000 7750.1087 4887.2125 20684.6424 298.5381 15797.4299 20724.5768 302.2106 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 1787.3650 3308.7151 3468.8323 716.7501 -38.6433 -1276.5924 0.0000 7746.2149 4962.4267 20675.0684 303.1326 15712.6417 20712.7503 301.5457 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: 475.338, 0.0128437/step Wall: 478.667, 0.0129379/step, 1.67474 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 1844.3658 3324.0673 3479.8051 710.7426 -38.1689 -1363.9455 0.0000 7761.1971 4828.7042 20546.7677 294.9641 15718.0635 20582.4752 299.7057 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 1806.2801 3237.1943 3474.5806 702.9521 -38.8218 -1322.9437 0.0000 7765.9284 4868.5049 20493.6749 297.3954 15625.1700 20531.9820 296.6829 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 1786.6776 3277.3338 3488.8279 690.8014 -39.0595 -1320.9380 0.0000 7767.6439 4816.7948 20468.0820 294.2366 15651.2871 20508.8703 295.2008 LDB: ============= START OF LOAD BALANCING ============== 482.623 LDB: ============== END OF LOAD BALANCING =============== 482.624 LDB: =============== DONE WITH MIGRATION ================ 482.624 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 1819.7779 3286.9852 3456.8945 707.9370 -38.7243 -1311.7797 0.0000 7762.1112 4839.2378 20522.4395 295.6076 15683.2017 20559.0235 296.5185 LDB: ============= START OF LOAD BALANCING ============== 483.938 LDB: ============== END OF LOAD BALANCING =============== 483.938 LDB: =============== DONE WITH MIGRATION ================ 483.938 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 1779.6180 3266.9281 3488.5310 702.7976 -39.1276 -1305.3384 0.0000 7753.6282 4820.2349 20467.2719 294.4468 15647.0370 20507.9259 297.6817 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 1790.0726 3377.5991 3440.1385 703.9851 -39.1667 -1321.9914 0.0000 7749.5894 4835.2543 20535.4810 295.3642 15700.2267 20572.9006 297.7379 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 1784.3883 3312.5681 3442.2736 677.4133 -40.6651 -1336.7803 0.0000 7754.5444 4865.1452 20458.8875 297.1901 15593.7422 20504.8666 297.6463 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 1735.8670 3372.1048 3442.3018 702.9748 -39.5997 -1288.4013 0.0000 7757.3163 4816.2168 20498.7804 294.2013 15682.5636 20537.2460 295.8278 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 1816.0516 3329.1437 3426.1724 671.2492 -39.4196 -1333.4915 0.0000 7760.0856 4859.7412 20489.5327 296.8600 15629.7915 20525.5287 296.3918 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 1773.8128 3251.5682 3419.8499 701.1943 -38.6854 -1333.3614 0.0000 7757.1057 4857.2214 20388.7056 296.7061 15531.4842 20429.5433 294.3171 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: 488.2, 0.0128614/step Wall: 491.623, 0.0129557/step, 1.67344 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 1749.1506 3249.5117 3464.3055 701.9364 -39.0226 -1318.2891 0.0000 7756.1560 4838.7886 20402.5371 295.5801 15563.7485 20445.7510 293.2365 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 1754.6753 3299.0430 3441.6896 659.5118 -39.0298 -1330.5641 0.0000 7752.1724 4849.2725 20386.7707 296.2206 15537.4981 20428.0834 294.3298 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 1773.4726 3281.6551 3443.7308 718.8041 -38.1750 -1272.7899 0.0000 7750.5410 4776.5190 20433.7578 291.7764 15657.2388 20466.5757 294.4830 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 1725.0024 3204.5689 3407.5107 771.6062 -37.8268 -1236.2909 0.0000 7743.8603 4886.8830 20465.3137 298.5180 15578.4307 20507.0369 296.0748 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 1753.1647 3291.2041 3437.0861 705.0910 -38.8198 -1308.0253 0.0000 7761.8445 4839.3375 20440.8828 295.6137 15601.5454 20479.9756 295.3086 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 1788.4093 3303.6177 3471.2163 710.4445 -38.6455 -1365.9527 0.0000 7760.2297 4858.5003 20487.8197 296.7842 15629.3195 20521.7698 296.7211 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 1772.4831 3345.8345 3443.3571 708.3253 -38.1096 -1374.2207 0.0000 7761.2876 4933.6926 20552.6500 301.3774 15618.9574 20594.2963 297.0080 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 1795.9368 3300.3145 3448.9298 697.9629 -39.5329 -1307.7543 0.0000 7762.2260 4806.6157 20464.6984 293.6148 15658.0827 20505.4637 297.4173 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 1801.1380 3299.8915 3435.1703 715.5024 -38.6361 -1341.7749 0.0000 7764.6794 4896.2986 20532.2692 299.0932 15635.9706 20575.2661 297.9758 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 1761.7424 3445.4573 3429.6627 668.4888 -37.9413 -1328.1901 0.0000 7765.7592 4842.5687 20547.5476 295.8110 15704.9790 20586.6000 297.8491 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: 501.083, 0.0128828/step Wall: 504.6, 0.0129776/step, 1.67267 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 1775.8635 3357.7288 3448.4198 700.5593 -37.6084 -1346.5779 0.0000 7761.5988 4862.6810 20522.6649 297.0396 15659.9839 20560.7199 298.4219 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 1819.7652 3299.0282 3477.3922 711.5407 -37.5579 -1318.6184 0.0000 7762.7666 4880.1841 20594.5007 298.1088 15714.3166 20630.6802 299.4127 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 1828.1849 3300.9235 3451.7475 707.8979 -38.3670 -1375.0991 0.0000 7771.6121 4914.7535 20561.6533 300.2205 15646.8998 20606.3893 300.3008 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 1775.2868 3277.2967 3477.8678 715.4862 -37.5745 -1321.3612 0.0000 7759.5106 4931.0923 20577.6046 301.2186 15646.5124 20624.0968 299.7308 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 1818.8754 3324.0733 3433.0494 708.3640 -36.0969 -1306.8923 0.0000 7751.6724 4879.9746 20573.0198 298.0960 15693.0452 20610.4280 299.9691 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 1794.3427 3297.0851 3452.5026 664.0461 -37.3745 -1323.7496 0.0000 7760.6925 4925.0231 20532.5679 300.8478 15607.5448 20571.9259 299.6422 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 1852.3633 3277.0730 3452.0261 707.9517 -36.6700 -1385.7040 0.0000 7760.4128 4899.6183 20527.0712 299.2960 15627.4529 20563.1338 298.7138 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 1831.2881 3344.0535 3451.1976 679.2133 -36.3167 -1354.5919 0.0000 7758.5034 4879.1967 20552.5440 298.0485 15673.3474 20586.2372 298.8176 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 1866.0226 3336.9139 3463.7727 709.1931 -36.0713 -1367.5842 0.0000 7765.5294 4872.8568 20610.6330 297.6612 15737.7763 20647.6143 299.8005 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 1826.8479 3279.1492 3468.9271 720.7446 -35.6836 -1338.5393 0.0000 7770.7126 4912.2017 20604.3601 300.0646 15692.1585 20638.4281 299.1399 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: 513.971, 0.0128888/step Wall: 517.582, 0.0129813/step, 1.66954 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 1846.2730 3352.6131 3449.1466 662.6884 -35.2766 -1342.8316 0.0000 7764.8992 4914.9481 20612.4602 300.2324 15697.5121 20653.0467 301.1845 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 1900.9070 3376.2867 3460.1265 686.6100 -36.5906 -1333.2358 0.0000 7766.4119 4801.6833 20622.1991 293.3135 15820.5158 20664.4461 300.7879 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 1895.8232 3283.6801 3449.9333 697.3771 -36.3380 -1376.6531 0.0000 7769.6670 4917.0638 20600.5533 300.3616 15683.4896 20635.6638 300.1950 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 1864.6712 3335.5350 3422.7536 681.5051 -36.1005 -1325.3966 0.0000 7771.2062 4887.0130 20601.1871 298.5260 15714.1741 20639.3059 299.6721 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 1867.6061 3317.5876 3434.0753 691.6276 -37.4811 -1357.4667 0.0000 7776.3898 4875.7926 20568.1311 297.8406 15692.3385 20610.0119 299.8620 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 1762.7028 3322.1821 3433.7893 671.6759 -37.6648 -1306.8512 0.0000 7767.0974 4859.3970 20472.3284 296.8390 15612.9314 20511.3748 297.8625 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 1805.4499 3302.8097 3436.3007 704.6015 -37.7585 -1327.1736 0.0000 7769.2128 4859.3501 20512.7926 296.8362 15653.4426 20553.5499 296.9809 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 1846.0052 3292.8943 3449.3606 696.0095 -37.4758 -1344.0931 0.0000 7765.9495 4881.2906 20549.9408 298.1764 15668.6502 20589.9384 297.3400 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 1751.9966 3344.8983 3410.4398 697.8765 -38.1294 -1321.8970 0.0000 7767.1217 4947.2242 20559.5307 302.2040 15612.3065 20604.1648 297.9962 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 1815.8730 3351.0361 3448.4883 664.8524 -38.4135 -1338.8026 0.0000 7770.4723 4919.7993 20593.3053 300.5287 15673.5061 20634.0902 300.2807 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: 526.808, 0.0128363/step Wall: 530.512, 0.01293/step, 1.65936 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 1790.6781 3337.3417 3441.7837 716.6080 -37.2673 -1335.4602 0.0000 7770.7062 4962.9692 20647.3595 303.1658 15684.3903 20691.9919 301.3339 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 1802.9358 3326.9154 3460.9674 707.7381 -37.5055 -1321.7462 0.0000 7758.3637 4913.6842 20611.3529 300.1552 15697.6687 20650.2280 300.5578 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 1886.4344 3316.7601 3468.2553 659.3382 -37.6543 -1335.2042 0.0000 7757.4217 4960.4502 20675.8015 303.0119 15715.3513 20714.4274 301.9955 LDB: ============= START OF LOAD BALANCING ============== 534.474 LDB: ============== END OF LOAD BALANCING =============== 534.474 LDB: =============== DONE WITH MIGRATION ================ 534.475 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 1841.7477 3308.0354 3457.6042 722.3712 -38.6244 -1323.7930 0.0000 7759.4517 4909.7466 20636.5395 299.9147 15726.7928 20675.8616 302.1201 LDB: ============= START OF LOAD BALANCING ============== 535.792 LDB: ============== END OF LOAD BALANCING =============== 535.792 LDB: =============== DONE WITH MIGRATION ================ 535.792 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 1836.4748 3356.9393 3465.4199 706.4691 -38.2033 -1351.4967 0.0000 7755.0462 4901.2517 20631.9010 299.3957 15730.6492 20672.8657 300.4852 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 1826.9116 3298.1996 3475.6398 690.0055 -38.9732 -1310.5654 0.0000 7756.7077 4957.4053 20655.3310 302.8259 15697.9256 20691.8667 301.7565 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 1791.2470 3224.7020 3466.0590 696.9147 -38.1682 -1324.3106 0.0000 7756.4718 5017.7690 20590.6849 306.5133 15572.9158 20630.2901 299.6776 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 1819.3813 3328.2545 3459.4533 683.5872 -39.1451 -1357.9233 0.0000 7764.4704 4942.5141 20600.5922 301.9163 15658.0782 20643.5616 300.7723 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 1817.0032 3293.6092 3462.7549 699.9103 -38.3118 -1305.6415 0.0000 7749.4534 4974.0473 20652.8250 303.8425 15678.7778 20695.6133 300.8894 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 1865.3358 3362.8677 3475.4747 715.8683 -38.0230 -1333.9390 0.0000 7748.4337 4855.6398 20651.6579 296.6095 15796.0181 20693.5778 301.0885 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: 539.682, 0.0128746/step Wall: 543.483, 0.0129712/step, 1.66104 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 1836.4460 3314.4639 3467.3299 704.9468 -38.6177 -1336.1498 0.0000 7749.3503 4872.1401 20569.9094 297.6174 15697.7693 20610.5186 301.0378 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 1798.8800 3316.8225 3437.6337 732.0868 -38.3551 -1292.5219 0.0000 7750.5638 4875.3117 20580.4216 297.8112 15705.1099 20616.3613 299.7352 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 1821.1680 3251.5375 3469.2120 707.2369 -39.5172 -1311.0815 0.0000 7761.1777 4872.6741 20532.4075 297.6501 15659.7334 20572.3910 299.0156 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 1788.4679 3320.2379 3452.7337 706.2292 -38.4293 -1325.6544 0.0000 7759.5250 4882.5441 20545.6540 298.2530 15663.1099 20585.9419 299.3696 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 1833.0679 3210.1174 3464.9682 714.1904 -38.2142 -1266.9076 0.0000 7759.3772 4850.7552 20527.3544 296.3111 15676.5992 20561.1236 299.7058 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 1822.9224 3308.1005 3458.7394 684.7462 -37.5294 -1322.0715 0.0000 7751.8770 4834.6645 20501.4490 295.3282 15666.7846 20540.2253 297.5133 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 1787.3723 3226.6377 3472.5152 711.2663 -38.3511 -1280.9623 0.0000 7755.2303 4851.2001 20484.9084 296.3383 15633.7083 20525.1738 297.5822 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 1813.8013 3258.6018 3469.4932 715.6004 -37.8323 -1350.1209 0.0000 7754.7967 4924.3255 20548.6657 300.8052 15624.3402 20593.3100 298.7436 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 1827.8621 3311.0773 3460.7795 684.5033 -38.5203 -1319.6550 0.0000 7758.3426 4891.0933 20575.4829 298.7752 15684.3896 20616.1163 300.4193 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 1823.9762 3313.7245 3451.0654 703.7972 -38.6944 -1288.3386 0.0000 7760.6437 4835.6034 20561.7775 295.3856 15726.1741 20603.9861 298.3754 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: 552.549, 0.0128664/step Wall: 556.441, 0.0129578/step, 1.65572 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 1787.7292 3348.8861 3452.5604 687.6711 -37.6436 -1315.9578 0.0000 7760.3573 4843.5977 20527.2004 295.8739 15683.6026 20569.6083 297.6894 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 1780.7769 3265.7731 3455.2534 676.5013 -38.3783 -1347.9024 0.0000 7759.8901 4877.4706 20429.3848 297.9431 15551.9142 20469.7473 295.6593 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 1781.3258 3269.1146 3436.5072 711.7196 -38.3095 -1334.2451 0.0000 7755.6879 4800.5410 20382.3414 293.2438 15581.8004 20416.7403 295.5662 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 1814.5662 3331.3928 3443.3340 707.0886 -38.7467 -1346.6315 0.0000 7754.3511 4856.8542 20522.2086 296.6837 15665.3545 20559.6566 295.3186 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 1829.6092 3322.1724 3466.3545 688.8311 -39.6717 -1307.7864 0.0000 7754.6328 4752.4038 20466.5458 290.3033 15714.1419 20499.0246 296.1844 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 1764.6479 3331.8681 3477.3458 692.3060 -39.9924 -1345.4994 0.0000 7758.6982 4922.9462 20562.3204 300.7210 15639.3742 20599.3350 298.6789 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 1804.5521 3344.6275 3467.4321 708.5371 -40.5336 -1356.1020 0.0000 7760.7971 4906.2046 20595.5149 299.6983 15689.3103 20632.6712 298.9037 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 1782.0515 3300.7877 3462.5408 699.3542 -40.4940 -1325.8352 0.0000 7761.6086 5006.5841 20646.5978 305.8300 15640.0137 20689.8798 301.4188 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 1885.0386 3302.0289 3411.9170 680.2351 -41.7640 -1333.3160 0.0000 7765.9574 4964.3473 20634.4443 303.2500 15670.0970 20674.0574 302.1561 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 1764.3879 3374.4641 3472.4302 705.3022 -40.1147 -1328.9664 0.0000 7763.5008 4929.5169 20640.5211 301.1223 15711.0041 20683.9346 302.3990 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: 565.446, 0.0128967/step Wall: 569.433, 0.0129918/step, 1.65646 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 1861.1145 3355.7887 3460.8420 690.5196 -40.7450 -1334.8573 0.0000 7763.6304 4904.7503 20661.0432 299.6094 15756.2929 20697.8402 302.0168 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 1829.4307 3354.0406 3457.1076 691.1420 -41.5818 -1391.3596 0.0000 7759.1616 4973.5157 20631.4569 303.8100 15657.9412 20672.1209 300.3738 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 1774.0270 3367.2433 3468.2028 710.5616 -40.2234 -1334.2012 0.0000 7763.0339 4944.0611 20652.7051 302.0108 15708.6440 20695.2807 302.8829 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 1813.3288 3394.9060 3463.3163 672.0805 -40.0156 -1362.2575 0.0000 7763.7625 4969.1903 20674.3112 303.5458 15705.1209 20708.1110 302.8838 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 1763.2933 3349.6422 3458.6309 715.1024 -39.9183 -1295.4968 0.0000 7756.9987 4845.6159 20553.8683 295.9972 15708.2524 20598.1305 301.9111 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 1823.6719 3360.8130 3428.3018 682.9295 -39.9608 -1364.7212 0.0000 7764.3124 4964.8308 20620.1773 303.2795 15655.3465 20660.2122 299.6400 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 1772.3375 3342.8031 3471.7262 701.4447 -39.6480 -1294.7429 0.0000 7753.6157 4916.2154 20623.7516 300.3098 15707.5362 20662.7078 300.2448 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 1815.3681 3325.8278 3480.1001 678.6426 -40.6877 -1286.2862 0.0000 7756.4642 4949.8533 20679.2823 302.3646 15729.4290 20714.0505 302.7670 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 1758.2159 3305.8753 3486.4190 702.6705 -39.7565 -1305.8970 0.0000 7765.5522 4887.4753 20560.5547 298.5542 15673.0793 20599.0525 301.8559 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 1785.7491 3303.1756 3448.6617 698.0490 -40.5232 -1333.3823 0.0000 7777.1789 4889.4912 20528.4001 298.6773 15638.9088 20567.9273 297.4342 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: 578.307, 0.0128616/step Wall: 582.391, 0.0129584/step, 1.6486 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 1797.4876 3247.2064 3458.3015 687.0800 -39.3502 -1276.2363 0.0000 7771.8375 4854.9736 20501.3002 296.5688 15646.3266 20537.2849 297.9325 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 1756.3159 3302.6184 3451.8593 692.1636 -39.3892 -1298.4859 0.0000 7770.2603 4916.4936 20551.8360 300.3268 15635.3424 20590.7160 299.0596 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 1765.4123 3312.3529 3440.8163 689.7181 -38.6843 -1341.0763 0.0000 7766.3028 4928.0257 20522.8675 301.0312 15594.8418 20561.5419 297.7616 LDB: ============= START OF LOAD BALANCING ============== 586.351 LDB: ============== END OF LOAD BALANCING =============== 586.351 LDB: =============== DONE WITH MIGRATION ================ 586.351 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 1748.5471 3370.9040 3487.3990 689.9359 -39.0071 -1375.0809 0.0000 7770.3114 4786.1750 20439.1844 292.3662 15653.0095 20481.4906 296.6065 LDB: ============= START OF LOAD BALANCING ============== 587.666 LDB: ============== END OF LOAD BALANCING =============== 587.666 LDB: =============== DONE WITH MIGRATION ================ 587.666 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 1799.9702 3288.3637 3483.7894 704.0158 -38.4752 -1322.3074 0.0000 7769.0358 4813.7174 20498.1097 294.0486 15684.3923 20537.6208 295.1826 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 1744.0273 3278.3586 3428.9290 704.7546 -39.3485 -1292.7812 0.0000 7769.4979 4868.4731 20461.9108 297.3934 15593.4377 20504.5667 296.1482 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 1813.9186 3305.3863 3473.5610 727.3645 -39.3358 -1349.9516 0.0000 7766.8257 4851.2258 20548.9945 296.3399 15697.7687 20583.9199 299.2321 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 1804.3543 3268.8307 3477.0932 710.7810 -38.9048 -1328.5713 0.0000 7757.8551 4894.8428 20546.2809 299.0042 15651.4382 20587.0384 299.4598 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 1788.4847 3340.3214 3449.6126 694.7494 -38.4919 -1352.9649 0.0000 7755.0787 4892.3374 20529.1273 298.8512 15636.7899 20565.3972 297.6430 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 1770.9202 3338.9380 3462.2456 695.3166 -38.8407 -1362.3933 0.0000 7748.4083 4884.7872 20499.3819 298.3900 15614.5947 20540.2780 298.1892 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: 591.191, 0.0128838/step Wall: 595.368, 0.0129774/step, 1.64741 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 1774.0631 3396.4520 3492.8762 700.5693 -39.5998 -1413.8258 0.0000 7756.9573 4854.9697 20522.4620 296.5686 15667.4923 20563.6636 298.7710 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 1829.0217 3309.9609 3467.1999 696.6512 -40.0554 -1322.0943 0.0000 7750.6126 4838.7989 20530.0954 295.5808 15691.2965 20568.7626 297.4147 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 1822.2958 3318.1270 3446.2894 713.4597 -40.3600 -1370.1982 0.0000 7755.3175 4950.7018 20595.6331 302.4164 15644.9313 20637.9097 300.7792 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 1858.8327 3287.8594 3457.9375 710.4139 -40.5749 -1329.9947 0.0000 7754.5051 4951.8857 20650.8647 302.4887 15698.9790 20695.1208 302.1856 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 1837.9516 3338.7497 3478.6290 690.2530 -39.2815 -1325.0869 0.0000 7756.6233 4924.6283 20662.4664 300.8237 15737.8381 20704.0872 300.8476 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 1870.8389 3276.0348 3468.6881 735.9920 -40.1024 -1351.0907 0.0000 7760.0050 4955.2111 20675.5768 302.6919 15720.3657 20712.9647 302.9346 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 1781.1575 3340.1215 3437.4944 711.2962 -40.0670 -1350.7887 0.0000 7763.6733 4913.3240 20556.2113 300.1332 15642.8873 20599.4499 301.2042 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 1845.4909 3333.9939 3449.0273 714.8468 -40.0317 -1355.1984 0.0000 7766.4259 4856.3031 20570.8579 296.6500 15714.5548 20602.2459 299.8642 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 1776.6208 3401.3936 3466.5076 702.8348 -39.7010 -1331.5767 0.0000 7762.4460 4851.2360 20589.7611 296.3405 15738.5251 20627.1422 299.9235 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 1787.7544 3357.0347 3450.1461 679.7641 -40.6634 -1367.9523 0.0000 7776.5884 4913.1060 20555.7780 300.1199 15642.6720 20592.4373 299.6414 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: 604.093, 0.0129017/step Wall: 608.365, 0.012997/step, 1.64629 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 1790.7960 3375.5571 3467.2433 674.0441 -40.0720 -1364.9318 0.0000 7766.1464 4853.9167 20522.6998 296.5043 15668.7830 20562.3082 298.0736 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 1813.6176 3281.8335 3473.3109 700.9789 -39.3025 -1317.6984 0.0000 7759.4184 4861.1417 20533.2999 296.9456 15672.1583 20568.2998 297.9207 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 1763.2048 3251.4796 3456.4271 707.9266 -39.6695 -1301.1785 0.0000 7758.4372 4886.8443 20483.4717 298.5157 15596.6274 20523.3626 297.8508 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 1771.9098 3328.4310 3455.0350 691.3390 -38.8064 -1390.8447 0.0000 7763.0098 4903.2650 20483.3386 299.5187 15580.0735 20519.4689 297.5886 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 1769.7243 3328.4818 3470.3775 709.5972 -38.9103 -1337.4152 0.0000 7751.7798 4803.3740 20457.0091 293.4168 15653.6352 20493.8740 296.0160 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 1693.2267 3342.4893 3477.5014 688.2681 -38.7915 -1350.3546 0.0000 7750.5554 4880.7912 20443.6861 298.1459 15562.8948 20483.2296 296.3031 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 1716.9488 3255.1820 3460.8419 712.9243 -40.3456 -1336.9644 0.0000 7751.8201 4955.7816 20476.1887 302.7267 15520.4070 20514.5167 296.4198 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 1783.8375 3293.7061 3450.4006 714.5359 -41.9220 -1351.6453 0.0000 7751.8009 4888.5236 20489.2373 298.6182 15600.7137 20530.8376 297.9771 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 1780.5611 3324.5539 3442.9407 682.1066 -40.6538 -1369.1598 0.0000 7753.4609 4955.3626 20529.1722 302.7011 15573.8096 20567.1514 297.5406 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 1788.4740 3278.3334 3459.4906 725.0246 -40.9380 -1342.2702 0.0000 7752.1597 4935.0205 20555.2946 301.4585 15620.2741 20593.3014 299.3571 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: 616.968, 0.0128751/step Wall: 621.336, 0.012971/step, 1.63938 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 1806.2117 3322.5221 3432.3316 711.2843 -39.5747 -1402.4479 0.0000 7762.2394 4929.9786 20522.5452 301.1505 15592.5665 20565.3890 298.5700 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 1787.5247 3304.0547 3450.4807 721.2711 -40.6147 -1299.6590 0.0000 7749.8876 4839.5949 20512.5401 295.6294 15672.9451 20551.9224 298.0439 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 1791.2902 3328.4140 3422.9718 706.0283 -40.4625 -1350.4107 0.0000 7747.7132 4869.8653 20475.4095 297.4785 15605.5443 20515.1240 297.0571 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 1840.0220 3345.6493 3420.1888 691.7826 -39.2499 -1316.0076 0.0000 7746.2382 4741.3113 20429.9347 289.6257 15688.6234 20468.0029 296.2163 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 1784.2646 3345.2628 3433.0957 693.1625 -39.7281 -1320.2234 0.0000 7746.1577 4846.2573 20488.2491 296.0364 15641.9917 20529.2724 296.2709 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 1800.4718 3329.4651 3441.8700 704.1758 -40.2563 -1334.4373 0.0000 7753.4827 4859.7451 20514.5169 296.8603 15654.7718 20553.7371 298.2817 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 1791.9231 3339.3522 3444.7070 668.4921 -39.8846 -1343.7855 0.0000 7752.1202 4890.7747 20503.6992 298.7557 15612.9245 20545.1378 298.0277 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 1829.2990 3305.5149 3419.7929 695.4005 -40.1264 -1322.9722 0.0000 7754.6094 4888.6543 20530.1724 298.6262 15641.5181 20566.9977 299.3146 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 1781.5918 3371.9960 3429.6690 717.6032 -41.3887 -1363.1367 0.0000 7755.0517 4853.1619 20504.5482 296.4581 15651.3863 20544.0348 297.2716 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 1763.8126 3364.8072 3404.2873 727.3642 -41.8237 -1347.2759 0.0000 7759.0888 4831.9426 20462.2032 295.1619 15630.2606 20503.3538 297.9816 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: 629.846, 0.0128779/step Wall: 634.31, 0.0129736/step, 1.63611 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 1804.5245 3261.9082 3407.3848 702.9447 -41.1192 -1341.2361 0.0000 7758.2230 4873.2191 20425.8489 297.6833 15552.6298 20462.4357 296.4781 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 1769.4351 3304.3922 3405.1725 706.0984 -40.4898 -1337.4166 0.0000 7755.7912 4808.2218 20371.2050 293.7130 15562.9832 20406.9862 295.3118 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 1732.4709 3231.2316 3422.0522 704.5724 -40.7928 -1290.0887 0.0000 7748.2135 4805.6521 20313.3113 293.5560 15507.6592 20353.8123 293.3112 LDB: ============= START OF LOAD BALANCING ============== 638.271 LDB: ============== END OF LOAD BALANCING =============== 638.271 LDB: =============== DONE WITH MIGRATION ================ 638.271 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 1747.6579 3303.8832 3455.3593 699.3949 -40.9692 -1355.3741 0.0000 7757.3383 4752.6257 20319.9160 290.3168 15567.2903 20359.1675 291.8955 LDB: ============= START OF LOAD BALANCING ============== 639.586 LDB: ============== END OF LOAD BALANCING =============== 639.586 LDB: =============== DONE WITH MIGRATION ================ 639.586 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 1807.5975 3186.9441 3438.5195 716.3205 -41.0999 -1346.7368 0.0000 7759.0520 4822.4085 20343.0054 294.5796 15520.5969 20384.2633 290.9978 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 1812.9774 3318.5556 3422.3475 682.9767 -40.7404 -1372.1062 0.0000 7754.2411 4779.0478 20357.2995 291.9308 15578.2517 20391.8150 293.4989 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 1757.1819 3363.3654 3444.6209 674.9566 -41.1936 -1389.5675 0.0000 7752.5671 4784.0461 20345.9770 292.2362 15561.9309 20387.3202 293.6324 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 1803.3915 3254.0380 3431.5854 699.4358 -40.9121 -1386.1405 0.0000 7751.8659 4809.9259 20323.1899 293.8170 15513.2640 20366.5497 292.8822 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 1854.6033 3255.0994 3465.8962 697.3827 -39.7170 -1355.6267 0.0000 7765.4656 4834.4658 20477.5694 295.3161 15643.1036 20515.3570 293.1910 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 1783.8373 3306.3610 3483.6833 724.6132 -39.8575 -1388.2410 0.0000 7771.0267 4857.2742 20498.6971 296.7093 15641.4229 20537.0148 296.9966 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: 642.721, 0.0128757/step Wall: 647.28, 0.0129702/step, 1.63208 hours remaining, 92.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 1754.8884 3265.1515 3451.1571 739.1443 -40.0723 -1325.6867 0.0000 7757.9865 4876.4635 20479.0324 297.8815 15602.5688 20523.0678 295.6991 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 1824.6711 3347.5963 3476.4256 690.5198 -40.4151 -1374.8248 0.0000 7764.0648 4799.0713 20487.1089 293.1540 15688.0376 20524.3428 296.3566 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 1746.9134 3278.8900 3475.1288 699.3970 -40.8024 -1345.0244 0.0000 7757.4155 4969.6915 20541.6094 303.5764 15571.9179 20578.9817 298.4200 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 1746.7115 3298.4431 3457.7342 716.3047 -40.7056 -1382.4985 0.0000 7762.3375 4902.8743 20461.2010 299.4949 15558.3267 20497.0806 297.3776 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 1822.1796 3304.6842 3445.0181 707.0587 -40.6804 -1381.0583 0.0000 7763.9111 4835.8533 20456.9662 295.4008 15621.1130 20491.2367 297.7521 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 1763.2965 3307.0713 3435.7961 719.6033 -40.9715 -1347.6210 0.0000 7759.0931 4888.8661 20485.1339 298.6391 15596.2678 20528.6719 297.2177 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 1800.3755 3292.8436 3482.2804 724.9457 -41.2988 -1367.6369 0.0000 7761.9985 4877.4786 20530.9866 297.9435 15653.5080 20571.6960 297.2156 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 1802.9889 3228.2083 3488.7291 715.5031 -39.8602 -1329.4474 0.0000 7761.6598 4886.4356 20514.2173 298.4907 15627.7817 20555.1888 297.0970 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 1770.7668 3281.2799 3478.8076 713.2998 -38.9888 -1336.0381 0.0000 7763.7779 4820.2011 20453.1061 294.4447 15632.9051 20489.5974 296.7529 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 1792.8684 3351.3997 3460.8444 689.6276 -38.5963 -1382.0444 0.0000 7759.4909 4808.8517 20442.4420 293.7514 15633.5903 20480.0784 296.2349 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: 655.59, 0.0128683/step Wall: 660.245, 0.0129646/step, 1.62778 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 1756.8215 3272.6073 3471.2941 702.7635 -38.4994 -1297.4816 0.0000 7756.9789 4785.6209 20410.1052 292.3324 15624.4843 20456.1485 296.2444 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 1838.5867 3292.1301 3436.1107 697.9470 -39.2181 -1357.5002 0.0000 7756.0273 4805.2188 20429.3022 293.5295 15624.0834 20465.9576 294.4703 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 1824.3030 3266.1100 3453.4467 707.2942 -39.1692 -1338.2296 0.0000 7750.8790 4854.1735 20478.8076 296.5199 15624.6341 20518.1032 297.6781 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 1742.9761 3298.2657 3421.8056 700.6817 -38.6642 -1352.2225 0.0000 7750.1725 4934.8196 20457.8344 301.4462 15523.0149 20498.8723 297.4012 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 1802.7237 3319.3330 3495.4905 705.6146 -39.4483 -1369.0195 0.0000 7761.9801 4849.2487 20525.9229 296.2191 15676.6741 20562.4153 297.9583 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 1769.3070 3291.2844 3461.1169 706.8960 -39.5101 -1290.7170 0.0000 7749.4632 4883.2517 20531.0920 298.2962 15647.8404 20569.4915 298.1235 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 1754.2455 3311.8424 3477.4284 692.4217 -38.7023 -1330.4729 0.0000 7760.0956 4892.2314 20519.0899 298.8447 15626.8585 20558.5030 298.6688 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 1771.1550 3268.8281 3470.2296 718.7294 -39.0357 -1356.6025 0.0000 7762.0856 4889.3427 20484.7323 298.6683 15595.3896 20524.7847 297.0223 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 1813.1120 3363.8094 3429.1684 678.4925 -40.1791 -1342.9223 0.0000 7772.8077 4865.3627 20539.6512 297.2034 15674.2885 20582.8179 298.3386 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 1791.7629 3330.0936 3430.3626 724.2874 -40.8307 -1312.1577 0.0000 7763.0852 4842.3042 20528.9076 295.7949 15686.6034 20566.5815 298.3203 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: 668.465, 0.0128755/step Wall: 673.216, 0.0129709/step, 1.62496 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 1801.4927 3326.7437 3419.2111 687.3582 -39.5305 -1347.6055 0.0000 7760.1687 4953.5724 20561.4108 302.5918 15607.8383 20605.1304 298.5366 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 1813.1066 3295.3616 3435.3332 704.7624 -38.5639 -1333.0263 0.0000 7757.6554 4936.4153 20571.0445 301.5437 15634.6291 20609.6052 300.0671 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 1848.2447 3280.2282 3441.2198 723.0230 -38.4627 -1344.3106 0.0000 7762.6401 4900.5467 20573.1293 299.3527 15672.5826 20612.0620 298.5161 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 1776.7059 3325.0946 3484.0898 703.0273 -39.7802 -1329.2677 0.0000 7758.5679 4934.0197 20612.4573 301.3974 15678.4376 20652.8633 299.9918 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 1817.8018 3405.4870 3493.9827 698.1272 -39.7348 -1313.0871 0.0000 7758.5223 4874.9690 20696.0680 297.7902 15821.0991 20734.5320 301.5230 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 1817.8288 3420.9893 3452.6652 697.7574 -39.5426 -1342.9814 0.0000 7762.9481 4851.9250 20621.5898 296.3826 15769.6648 20663.8045 301.5828 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 1817.3920 3292.3723 3441.4012 691.7410 -38.5809 -1272.4599 0.0000 7766.9133 4929.5533 20628.3323 301.1246 15698.7790 20669.0675 301.0308 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 1799.2273 3292.7915 3436.8476 682.8325 -38.5161 -1333.3178 0.0000 7766.1407 4975.2439 20581.2497 303.9156 15606.0058 20620.3385 301.0093 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 1806.4555 3295.5953 3409.3056 686.7554 -39.0953 -1309.0058 0.0000 7758.6795 4867.9088 20476.5991 297.3590 15608.6903 20512.4043 299.1529 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 1821.4316 3318.2565 3458.1836 705.5042 -40.3235 -1346.8542 0.0000 7761.2005 4843.5911 20520.9898 295.8735 15677.3988 20563.6709 297.8385 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: 681.35, 0.0128852/step Wall: 686.193, 0.0129777/step, 1.62221 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 1814.1349 3357.2413 3433.2862 702.1179 -40.5337 -1360.2543 0.0000 7761.8902 4865.8717 20533.7541 297.2345 15667.8824 20573.0732 299.3533 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 1833.9223 3301.5226 3457.9389 691.6581 -40.3097 -1366.4605 0.0000 7760.2265 4921.2547 20559.7528 300.6176 15638.4981 20602.3880 300.1398 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 1795.2010 3263.6578 3471.0905 681.6950 -39.5775 -1290.6277 0.0000 7757.9914 4944.8031 20584.2337 302.0561 15639.4306 20628.3992 299.5030 LDB: ============= START OF LOAD BALANCING ============== 690.166 LDB: ============== END OF LOAD BALANCING =============== 690.166 LDB: =============== DONE WITH MIGRATION ================ 690.166 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 1833.4497 3310.5121 3443.6113 702.9202 -38.6565 -1323.7866 0.0000 7760.3406 4865.4084 20553.7992 297.2062 15688.3908 20588.5925 299.0733 LDB: ============= START OF LOAD BALANCING ============== 691.484 LDB: ============== END OF LOAD BALANCING =============== 691.485 LDB: =============== DONE WITH MIGRATION ================ 691.485 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 1812.6061 3360.9277 3428.7048 707.1738 -39.4552 -1372.7487 0.0000 7762.1347 4893.3494 20552.6925 298.9130 15659.3431 20592.0773 298.1520 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 1791.5194 3326.2994 3478.5267 682.0111 -39.1885 -1331.3216 0.0000 7758.3905 4920.4044 20586.6414 300.5657 15666.2370 20625.0647 299.4847 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 1840.4822 3354.4357 3417.1529 695.4897 -39.3006 -1353.8383 0.0000 7757.5916 4887.6202 20559.6334 298.5630 15672.0131 20595.8222 299.8977 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 1814.8224 3383.8426 3416.6167 682.7192 -38.5772 -1333.4581 0.0000 7753.5955 4871.8950 20551.4560 297.6025 15679.5610 20594.4447 298.6683 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 1761.0960 3350.3754 3421.9445 729.2829 -39.1046 -1375.4609 0.0000 7758.2398 4877.4004 20483.7735 297.9388 15606.3731 20525.2141 298.4707 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 1784.0031 3336.4576 3453.4988 676.1557 -40.4475 -1316.0280 0.0000 7764.8313 4828.3537 20486.8246 294.9427 15658.4709 20528.2725 295.6599 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: 694.245, 0.0128949/step Wall: 699.191, 0.012998/step, 1.62114 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 1728.9762 3297.6258 3464.8924 715.8111 -40.6223 -1334.1203 0.0000 7757.9990 4870.6405 20461.2026 297.5258 15590.5621 20500.8109 296.8068 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 1787.4398 3297.9174 3444.3954 699.5107 -39.8021 -1348.6203 0.0000 7759.9115 4806.8348 20407.5871 293.6282 15600.7523 20444.6048 296.4384 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 1739.3087 3240.9236 3440.8088 722.6227 -39.8621 -1312.5751 0.0000 7756.0715 4907.2755 20454.5737 299.7637 15547.2981 20491.9587 296.3342 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 1763.8180 3329.2709 3426.3173 678.8988 -39.7150 -1348.1972 0.0000 7753.1858 4835.5578 20399.1366 295.3828 15563.5788 20437.6808 295.1336 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 1787.0442 3268.3589 3443.4931 685.8645 -40.1203 -1333.0501 0.0000 7749.3718 4854.7848 20415.7469 296.5573 15560.9622 20448.3620 294.1440 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 1771.2538 3327.2436 3435.4597 736.7639 -41.3973 -1358.2114 0.0000 7753.1788 4805.3562 20429.6474 293.5379 15624.2911 20465.9664 295.7151 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 1797.3654 3321.6344 3477.7629 689.2995 -39.3902 -1317.6624 0.0000 7753.1090 4749.7044 20431.8230 290.1384 15682.1186 20469.4468 294.5562 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 1757.8437 3285.7513 3464.8495 718.9831 -39.8219 -1364.1792 0.0000 7765.0163 4826.7771 20415.2199 294.8464 15588.4428 20459.9790 295.1186 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 1789.4708 3286.1233 3426.9002 727.6457 -38.9603 -1358.2415 0.0000 7765.3178 4797.6143 20395.8703 293.0650 15598.2560 20438.6005 294.5994 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 1828.0207 3288.0361 3442.7044 709.4612 -39.0058 -1377.1987 0.0000 7766.7170 4795.9615 20414.6964 292.9640 15618.7349 20446.2904 295.4567 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: 707.102, 0.0128573/step Wall: 712.145, 0.012954/step, 1.61205 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 1775.1222 3286.8346 3442.9443 696.2137 -39.3822 -1327.6202 0.0000 7762.5748 4859.4017 20456.0889 296.8393 15596.6872 20497.3498 294.3428 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 1800.6346 3263.6544 3435.2367 706.2425 -38.7893 -1329.8021 0.0000 7767.0767 4837.3135 20441.5670 295.4900 15604.2535 20479.4584 296.9054 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 1769.1981 3298.7585 3466.4142 721.6230 -38.8065 -1320.1436 0.0000 7759.6901 4835.9378 20492.6716 295.4060 15656.7338 20533.0702 295.0724 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 1767.7259 3310.2996 3451.5812 692.2106 -39.7825 -1308.8691 0.0000 7757.8461 4880.7162 20511.7280 298.1413 15631.0118 20548.5202 297.3692 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 1781.7255 3272.4624 3444.1827 730.4486 -41.1660 -1297.5467 0.0000 7756.8752 4862.2746 20509.2562 297.0148 15646.9815 20551.2140 297.7845 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 1780.0651 3336.5088 3458.0515 708.7546 -40.0467 -1330.8893 0.0000 7756.9491 4823.7636 20493.1569 294.6623 15669.3932 20530.5808 297.9153 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 1794.3357 3240.7565 3476.3201 718.2949 -39.5254 -1345.5209 0.0000 7757.6313 4927.1785 20529.4708 300.9795 15602.2923 20562.1572 298.7728 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 1707.6031 3310.2742 3462.4462 693.6585 -38.8514 -1305.1341 0.0000 7761.5277 4911.5848 20503.1090 300.0269 15591.5243 20541.1369 298.9291 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 1795.2396 3246.2400 3422.2588 712.8163 -39.3212 -1337.9838 0.0000 7760.9188 4911.7422 20471.9108 300.0366 15560.1686 20506.3710 298.2303 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 1795.1705 3309.1028 3457.1858 701.7789 -40.1273 -1355.8124 0.0000 7765.0524 4860.6627 20493.0132 296.9163 15632.3506 20530.9661 298.4914 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: 719.957, 0.0128545/step Wall: 725.093, 0.0129473/step, 1.60763 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 1792.3187 3333.6730 3463.4419 702.2251 -39.4997 -1363.6312 0.0000 7763.0295 4797.3488 20448.9062 293.0488 15651.5574 20491.3613 296.1426 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 1776.2799 3364.2247 3434.9803 676.7832 -39.4428 -1369.2499 0.0000 7762.8906 4819.0881 20425.5540 294.3767 15606.4660 20463.0139 295.8141 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 1741.3308 3247.9904 3442.7876 693.8613 -39.6975 -1310.6004 0.0000 7749.5574 4888.3605 20413.5901 298.6083 15525.2296 20454.9111 294.9583 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 1763.2636 3351.6576 3417.8012 710.6448 -39.9860 -1381.1781 0.0000 7753.9997 4964.1457 20540.3484 303.2376 15576.2027 20575.7277 297.7682 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 1783.1974 3251.2697 3469.2685 702.1378 -39.8741 -1297.6887 0.0000 7754.7815 4823.0948 20446.1869 294.6215 15623.0921 20485.2777 298.7593 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 1739.7971 3219.8023 3482.2722 718.1113 -39.3611 -1291.3279 0.0000 7758.6589 4834.6719 20422.6245 295.3287 15587.9526 20457.3875 295.9762 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 1780.4427 3249.6187 3448.6545 699.8264 -39.5563 -1337.6650 0.0000 7761.3402 4772.7504 20335.4115 291.5462 15562.6612 20373.7017 294.3585 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 1718.4295 3249.6442 3462.2545 713.8200 -39.7327 -1373.2172 0.0000 7755.3934 4801.7867 20288.3784 293.3199 15486.5917 20330.7157 293.7346 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 1704.0138 3280.3416 3426.8627 701.5290 -38.8928 -1312.1080 0.0000 7754.1889 4812.9066 20328.8418 293.9991 15515.9352 20367.5982 291.4848 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 1780.5699 3259.7397 3461.3089 722.7145 -39.1472 -1359.8042 0.0000 7759.9364 4818.4138 20403.7319 294.3355 15585.3181 20442.3185 292.9583 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: 732.821, 0.0128638/step Wall: 738.052, 0.0129595/step, 1.60554 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 1768.7158 3322.0767 3430.6393 689.6527 -38.6832 -1338.5442 0.0000 7767.6316 4854.3495 20455.8381 296.5307 15601.4886 20495.0341 296.7036 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 1778.5929 3306.0726 3476.1379 720.5287 -40.3953 -1326.2962 0.0000 7766.1798 4775.9391 20456.7595 291.7409 15680.8204 20492.8589 297.2386 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 1781.0901 3320.2878 3453.6943 750.4381 -40.8652 -1383.3704 0.0000 7755.8544 4846.1956 20483.3247 296.0326 15637.1291 20523.3541 296.3396 LDB: ============= START OF LOAD BALANCING ============== 742.023 LDB: ============== END OF LOAD BALANCING =============== 742.023 LDB: =============== DONE WITH MIGRATION ================ 742.023 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 1745.4998 3329.0328 3497.7666 675.2421 -40.9240 -1330.3236 0.0000 7757.1729 4891.9579 20525.4245 298.8280 15633.4665 20564.9977 297.6417 LDB: ============= START OF LOAD BALANCING ============== 743.346 LDB: ============== END OF LOAD BALANCING =============== 743.346 LDB: =============== DONE WITH MIGRATION ================ 743.346 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 1802.3316 3274.6906 3507.7464 693.9240 -40.3233 -1298.9778 0.0000 7759.0063 4894.6871 20593.0850 298.9947 15698.3978 20625.7424 301.1813 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 1810.8328 3282.0364 3452.1414 713.8812 -40.1477 -1395.8711 0.0000 7768.8814 4933.7661 20525.5206 301.3819 15591.7545 20558.8347 299.3255 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 1755.3252 3363.2622 3468.3605 690.6666 -40.0766 -1338.4422 0.0000 7762.1456 4903.4733 20564.7147 299.5314 15661.2414 20598.1181 299.7490 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 1779.3482 3304.1556 3479.9770 695.8177 -39.4268 -1343.7700 0.0000 7761.1643 4914.0382 20551.3042 300.1768 15637.2660 20587.6275 300.9367 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 1778.8572 3358.0352 3431.3664 739.4996 -39.5057 -1349.3309 0.0000 7759.7153 4837.7896 20516.4267 295.5191 15678.6370 20555.0921 298.6758 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 1814.4588 3280.4738 3432.6950 705.0943 -39.8683 -1326.5745 0.0000 7757.0541 4888.5251 20511.8582 298.6183 15623.3331 20552.8880 300.0938 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: 745.733, 0.0129127/step Wall: 751.061, 0.0130087/step, 1.60801 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 1820.3569 3298.8374 3452.8301 725.5218 -40.7830 -1366.6766 0.0000 7761.1565 4917.0766 20568.3197 300.3624 15651.2431 20610.5388 298.5873 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 1768.9108 3264.4356 3445.0265 718.9002 -39.5843 -1319.0308 0.0000 7760.8446 4936.9851 20536.4877 301.5785 15599.5026 20577.2898 299.6532 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 1812.4837 3294.8327 3460.6562 706.2160 -39.7854 -1379.1322 0.0000 7759.3334 4914.8118 20529.4162 300.2241 15614.6044 20571.3228 298.2216 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 1770.8184 3343.3512 3462.3243 715.2132 -41.3603 -1364.3508 0.0000 7755.3113 4873.1802 20514.4876 297.6810 15641.3074 20555.9071 300.2323 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 1820.0703 3293.4429 3465.8775 702.5582 -40.5519 -1342.3208 0.0000 7747.5897 4927.8373 20574.5032 301.0197 15646.6658 20615.9365 298.6525 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 1821.2462 3290.1813 3444.9120 702.6473 -40.0707 -1341.3128 0.0000 7747.3614 4950.9736 20575.9383 302.4330 15624.9646 20613.3260 300.7752 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 1754.5885 3348.0646 3451.8535 728.1765 -39.7455 -1353.9435 0.0000 7742.8373 4907.0430 20538.8743 299.7495 15631.8313 20580.3688 300.3638 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 1767.8860 3319.0396 3473.7640 719.1333 -40.8695 -1341.5538 0.0000 7752.7387 4862.7126 20512.8508 297.0416 15650.1382 20553.7098 299.2548 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 1785.6209 3258.9204 3445.2815 692.3475 -39.1409 -1325.7660 0.0000 7757.0507 4987.7828 20562.0970 304.6815 15574.3142 20601.3280 299.0059 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 1818.4020 3280.0700 3469.7975 737.9054 -39.2061 -1354.0975 0.0000 7762.0477 4861.3940 20536.3130 296.9610 15674.9190 20576.9937 298.9333 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: 758.627, 0.012894/step Wall: 764.048, 0.0129868/step, 1.60171 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 1787.3216 3321.9057 3418.6504 701.6031 -38.1681 -1338.1181 0.0000 7756.2670 4831.4959 20440.9575 295.1347 15609.4616 20481.8201 297.5267 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 1799.0590 3325.9369 3462.9478 681.7110 -39.0418 -1381.5449 0.0000 7761.2658 4868.4189 20478.7526 297.3901 15610.3337 20520.4466 296.9346 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 1801.9320 3280.1082 3463.9336 666.8465 -39.0604 -1362.4381 0.0000 7758.6960 4855.8812 20425.8988 296.6242 15570.0176 20461.0621 296.3525 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 1802.4884 3262.1381 3453.5067 723.4739 -40.0237 -1276.5550 0.0000 7752.2394 4851.2643 20528.5320 296.3422 15677.2677 20567.0108 296.1411 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 1822.2643 3364.6991 3448.2013 696.5657 -39.6691 -1346.8986 0.0000 7759.1106 4928.5235 20632.7967 301.0616 15704.2732 20667.9530 298.9768 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 1804.5691 3250.1579 3467.8535 707.4233 -40.1283 -1338.7568 0.0000 7751.8118 4958.5843 20561.5149 302.8979 15602.9306 20604.4682 300.6129 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 1760.4200 3335.4258 3452.4777 695.8909 -40.3899 -1356.9593 0.0000 7753.7908 4843.0899 20443.7459 295.8429 15600.6560 20483.7298 298.7458 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 1795.5383 3332.5441 3436.9784 707.3603 -41.3662 -1314.1404 0.0000 7753.7583 4826.6726 20497.3454 294.8400 15670.6728 20535.5365 297.1503 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 1817.5328 3299.9308 3445.9448 678.4366 -40.4124 -1347.6843 0.0000 7753.7488 4867.7965 20475.2935 297.3521 15607.4970 20511.7843 298.1187 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 1791.7882 3307.1180 3475.4919 730.9944 -39.9822 -1372.6598 0.0000 7752.9776 4869.9587 20515.6866 297.4842 15645.7280 20553.0309 298.4480 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: 771.492, 0.0128645/step Wall: 777.009, 0.0129613/step, 1.59496 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 1770.1341 3352.4719 3455.6307 719.8931 -40.9935 -1344.8910 0.0000 7748.1343 4942.6330 20603.0126 301.9235 15660.3796 20648.5661 300.9077 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 1813.2062 3292.1160 3458.8685 699.7811 -41.5721 -1319.6280 0.0000 7748.0443 4962.7175 20613.5335 303.1504 15650.8160 20654.8447 300.5609 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 1815.9817 3259.7772 3498.9736 728.3478 -40.1591 -1344.9268 0.0000 7750.7236 4896.6157 20565.3338 299.1125 15668.7180 20604.3419 300.5732 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 1753.2719 3310.3529 3459.3606 692.9481 -40.5907 -1341.9978 0.0000 7760.9812 4937.1746 20531.5008 301.5901 15594.3262 20570.9212 299.3515 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 1814.5221 3263.1287 3454.5157 747.8855 -42.0519 -1370.8948 0.0000 7763.5819 4805.7316 20436.4190 293.5608 15630.6874 20469.5251 297.8471 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 1776.3889 3329.7597 3466.0915 700.2100 -40.7567 -1371.0870 0.0000 7764.9303 4814.9968 20440.5335 294.1268 15625.5367 20484.0858 296.1674 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 1816.0741 3297.2888 3439.7086 676.8503 -41.3261 -1329.1960 0.0000 7756.7972 4842.6373 20458.8342 295.8152 15616.1968 20492.5760 295.9691 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 1840.1871 3298.1188 3459.0455 703.1538 -40.7777 -1334.1637 0.0000 7760.5861 4911.2840 20597.4339 300.0086 15686.1499 20636.9198 300.4824 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 1803.6055 3318.9008 3457.7547 701.0881 -40.4864 -1299.4467 0.0000 7751.7596 4900.7169 20593.8926 299.3631 15693.1757 20634.0046 300.4984 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 1835.0140 3293.0090 3439.2710 718.3246 -40.0891 -1309.5133 0.0000 7754.7601 4928.7642 20619.5406 301.0764 15690.7764 20656.2257 300.5857 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: 784.378, 0.0128865/step Wall: 789.992, 0.0129833/step, 1.59406 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 1811.4390 3329.8902 3402.8701 707.1107 -39.3347 -1354.0235 0.0000 7765.7004 4889.0883 20512.7406 298.6527 15623.6523 20554.8112 300.9076 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 1798.1824 3335.2676 3425.6152 702.6345 -39.4082 -1344.3217 0.0000 7762.6599 4867.0290 20507.6587 297.3052 15640.6296 20544.6523 298.9716 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 1804.3975 3237.7421 3467.0306 722.0531 -38.8913 -1246.2432 0.0000 7748.9334 4754.4894 20449.5115 290.4307 15695.0221 20490.1822 297.0226 LDB: ============= START OF LOAD BALANCING ============== 793.944 LDB: ============== END OF LOAD BALANCING =============== 793.944 LDB: =============== DONE WITH MIGRATION ================ 793.944 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 1780.7823 3283.8484 3448.2948 724.0599 -39.8868 -1318.8268 0.0000 7756.5336 4844.6629 20479.4681 295.9390 15634.8052 20517.7574 296.7983 LDB: ============= START OF LOAD BALANCING ============== 795.256 LDB: ============== END OF LOAD BALANCING =============== 795.256 LDB: =============== DONE WITH MIGRATION ================ 795.256 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 1772.7926 3204.1093 3458.6387 750.4246 -39.0110 -1287.4160 0.0000 7762.7412 4783.0263 20405.3058 292.1739 15622.2795 20445.2528 295.8353 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 1781.2230 3305.2347 3394.7184 693.7586 -39.4575 -1312.6798 0.0000 7765.0312 4794.3129 20382.1415 292.8633 15587.8286 20420.5265 294.4320 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 1747.9920 3325.4062 3416.9540 687.9947 -40.9833 -1345.0928 0.0000 7772.3325 4852.4225 20417.0258 296.4130 15564.6033 20457.8170 293.5086 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 1780.8856 3293.9747 3427.7422 699.9639 -40.5780 -1297.8172 0.0000 7758.3798 4812.0057 20434.5567 293.9441 15622.5510 20475.1882 295.1977 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 1809.7590 3297.2992 3424.2890 732.1275 -40.7798 -1293.2820 0.0000 7755.4459 4819.0820 20503.9409 294.3764 15684.8588 20536.1150 297.7939 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 1782.0260 3292.9997 3435.3130 719.3741 -40.9957 -1361.7006 0.0000 7763.0521 4849.8039 20439.8724 296.2530 15590.0685 20472.6618 298.2181 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: 797.233, 0.0128546/step Wall: 802.939, 0.0129464/step, 1.58594 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 1741.4166 3234.7845 3443.3450 719.6897 -41.7473 -1303.0962 0.0000 7759.9214 4878.3918 20432.7055 297.9993 15554.3137 20471.6961 296.1578 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 1777.9951 3295.9324 3424.0745 697.2188 -40.4896 -1361.6389 0.0000 7763.0185 4868.9502 20425.0609 297.4226 15556.1107 20461.5438 296.2768 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 1780.3832 3270.4376 3445.6788 733.1793 -39.7263 -1346.7254 0.0000 7764.4400 4857.4586 20465.1259 296.7206 15607.6673 20506.2055 296.8942 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 1764.0015 3324.3809 3475.2880 696.5812 -39.6490 -1337.5466 0.0000 7762.8698 4795.7109 20441.6366 292.9487 15645.9257 20479.9708 295.8183 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 1865.1459 3242.8838 3461.7911 733.8433 -39.3275 -1376.6712 0.0000 7759.3503 4888.5403 20535.5560 298.6193 15647.0157 20572.4704 298.2597 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 1812.3245 3232.8729 3427.6255 735.8472 -39.7007 -1338.8051 0.0000 7756.2057 4886.3031 20472.6731 298.4826 15586.3700 20508.6553 297.7273 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 1774.3318 3304.0803 3454.3099 707.9556 -40.1324 -1336.3117 0.0000 7760.2213 4878.5501 20503.0049 298.0090 15624.4548 20547.6554 298.1122 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 1836.1375 3290.8787 3469.3261 703.3441 -39.7418 -1341.7001 0.0000 7755.7389 4878.8525 20552.8359 298.0275 15673.9834 20588.2209 300.2576 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 1808.7501 3291.3201 3417.9999 676.1223 -39.6478 -1299.8395 0.0000 7756.8732 4946.9227 20558.5009 302.1856 15611.5783 20602.7008 299.2931 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 1794.0430 3316.8633 3445.7240 693.3633 -39.4655 -1383.3393 0.0000 7766.5955 4909.1370 20502.9212 299.8774 15593.7842 20548.1658 298.7854 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: 810.1, 0.0128672/step Wall: 815.902, 0.0129632/step, 1.5844 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 1798.5157 3317.0913 3436.6587 701.2954 -39.2800 -1332.1498 0.0000 7766.5634 4786.9087 20435.6035 292.4110 15648.6947 20475.8037 298.1052 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 1800.0774 3297.5509 3444.3049 691.4436 -39.7189 -1346.3208 0.0000 7761.2382 4785.6777 20394.2529 292.3358 15608.5752 20426.8751 294.8797 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 1785.1786 3258.6935 3398.1723 697.7225 -39.8145 -1354.9958 0.0000 7757.7251 4921.3014 20423.9831 300.6205 15502.6818 20459.7175 295.1444 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 1745.2230 3298.3101 3434.2420 674.0872 -40.7088 -1322.9746 0.0000 7757.1051 4875.5085 20420.7924 297.8232 15545.2839 20457.4472 294.2620 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 1751.9115 3261.0782 3442.5420 701.6068 -40.7822 -1265.4349 0.0000 7748.8984 4808.2506 20408.0705 293.7147 15599.8199 20447.6026 296.5483 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 1766.4831 3338.7348 3433.3468 676.8782 -40.8287 -1316.1999 0.0000 7750.9394 4817.0648 20426.4185 294.2531 15609.3537 20469.2347 294.9213 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 1819.5338 3256.1854 3455.8944 686.9432 -41.1078 -1330.9508 0.0000 7744.8643 4811.6445 20403.0069 293.9220 15591.3624 20437.0707 294.7076 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 1827.6493 3270.9891 3421.8460 679.4731 -41.9101 -1315.8293 0.0000 7747.9834 4818.0591 20408.2606 294.3139 15590.2015 20441.1357 295.8168 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 1740.9729 3333.5523 3413.9492 676.6135 -41.7911 -1347.3801 0.0000 7753.5486 4906.2080 20435.6732 299.6985 15529.4653 20479.1104 295.6377 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 1815.1476 3246.2864 3467.0339 707.1596 -40.9107 -1347.2277 0.0000 7755.8703 4858.1411 20461.5005 296.7623 15603.3594 20498.7294 295.5031 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: 822.973, 0.0128731/step Wall: 828.87, 0.0129686/step, 1.58145 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 1783.5349 3273.6143 3425.5001 669.9903 -40.1829 -1336.1748 0.0000 7751.7428 4903.4053 20431.4300 299.5273 15528.0247 20471.6551 298.1199 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 1801.1804 3302.4395 3423.1503 669.4504 -39.6161 -1365.7286 0.0000 7762.5291 4852.5216 20405.9267 296.4190 15553.4050 20443.3220 296.1552 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 1803.6873 3243.4333 3463.2513 694.8870 -40.3165 -1342.5625 0.0000 7760.6812 4820.2867 20403.3478 294.4499 15583.0611 20438.9974 294.8649 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 1819.3154 3275.3039 3451.2432 690.6229 -40.9132 -1397.0023 0.0000 7769.0198 4853.1882 20420.7779 296.4597 15567.5897 20455.8798 295.9639 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 1818.4219 3200.0471 3434.4802 714.1224 -40.7203 -1302.6176 0.0000 7758.1789 4812.5735 20394.4861 293.9788 15581.9126 20432.1736 294.3586 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 1813.2737 3258.5191 3466.4739 695.1927 -40.6910 -1308.8866 0.0000 7751.8559 4801.9697 20437.7073 293.3310 15635.7376 20477.8995 293.8632 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 1784.8890 3314.3294 3460.4522 689.4453 -41.4731 -1359.5967 0.0000 7754.1710 4901.9152 20504.1321 299.4363 15602.2170 20541.6904 297.0829 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 1812.3888 3264.9713 3500.0594 711.3799 -40.8851 -1328.4102 0.0000 7761.2898 4847.6318 20528.4256 296.1203 15680.7938 20568.8300 298.2006 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 1781.0674 3302.1685 3496.7094 687.9870 -40.8268 -1325.0630 0.0000 7756.0320 4834.4778 20492.5522 295.3168 15658.0744 20535.6939 297.3347 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 1811.5581 3277.4950 3470.5606 706.4384 -41.8405 -1352.1389 0.0000 7760.1302 4888.5249 20520.7278 298.6183 15632.2030 20563.7723 297.0852 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: 835.857, 0.0128834/step Wall: 841.849, 0.0129786/step, 1.57906 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 1767.5786 3258.1189 3458.2850 719.8193 -40.9668 -1328.7751 0.0000 7759.2889 4945.2513 20538.6000 302.0835 15593.3488 20584.4579 297.8132 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 1787.0031 3287.3735 3427.0519 740.6687 -42.0754 -1327.1406 0.0000 7756.7309 4907.2418 20536.8540 299.7616 15629.6121 20578.9774 297.9607 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 1732.7111 3250.6059 3483.0198 714.3430 -40.8191 -1344.8311 0.0000 7752.4548 4900.0881 20447.5725 299.3247 15547.4845 20489.5032 298.7112 LDB: ============= START OF LOAD BALANCING ============== 845.825 LDB: ============== END OF LOAD BALANCING =============== 845.826 LDB: =============== DONE WITH MIGRATION ================ 845.826 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 1824.9019 3255.9258 3444.7790 704.8280 -40.8505 -1309.3312 0.0000 7748.2923 4809.7663 20438.3116 293.8073 15628.5453 20471.6784 296.3283 LDB: ============= START OF LOAD BALANCING ============== 847.148 LDB: ============== END OF LOAD BALANCING =============== 847.148 LDB: =============== DONE WITH MIGRATION ================ 847.148 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 1805.0219 3228.6102 3469.2620 758.6779 -42.1384 -1335.2218 0.0000 7755.1408 4853.3682 20492.7207 296.4707 15639.3525 20531.4592 297.1977 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 1767.3827 3295.8400 3507.1646 682.5615 -41.3935 -1371.1825 0.0000 7760.8494 4933.5026 20534.7247 301.3658 15601.2221 20574.1485 297.9330 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 1813.1994 3277.4197 3483.1109 707.1678 -41.4135 -1364.6504 0.0000 7752.9249 4929.2414 20557.0003 301.1055 15627.7589 20590.4337 298.8788 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 1810.7916 3284.1067 3470.1276 683.4148 -41.8522 -1329.6102 0.0000 7753.9593 4901.6577 20532.5952 299.4205 15630.9375 20567.8838 300.0264 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 1859.0200 3324.2828 3488.9370 710.2488 -42.4438 -1342.7636 0.0000 7761.6827 4852.4543 20611.4181 296.4149 15758.9639 20647.7417 299.9281 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 1856.3541 3257.6139 3450.4923 734.2019 -42.5651 -1280.6011 0.0000 7757.5072 4878.9468 20611.9499 298.0332 15733.0031 20651.5079 300.4490 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: 848.778, 0.0129218/step Wall: 854.867, 0.013018/step, 1.58024 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 1805.2767 3269.3940 3462.0505 727.5533 -41.6430 -1342.6530 0.0000 7758.7073 4937.6468 20576.3326 301.6189 15638.6859 20617.4817 300.6117 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 1753.6806 3313.1229 3446.4615 725.2888 -40.1765 -1357.0883 0.0000 7771.9296 4973.2970 20586.5156 303.7967 15613.2186 20626.2973 300.3636 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 1794.8124 3341.9341 3495.9481 707.0363 -41.7888 -1340.9776 0.0000 7771.0606 4805.3717 20533.3969 293.5388 15728.0252 20570.1012 299.0987 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 1722.3208 3352.0908 3464.3840 720.4919 -41.5085 -1312.1277 0.0000 7757.6888 4887.4575 20550.7975 298.5531 15663.3400 20591.0155 299.0789 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 1842.3771 3242.1477 3467.6460 759.1432 -40.9958 -1337.4076 0.0000 7766.1713 4920.4144 20619.4963 300.5663 15699.0819 20653.1872 300.5418 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 1760.7592 3379.8234 3408.1184 692.1922 -41.2403 -1330.5753 0.0000 7764.9611 4958.4647 20592.5036 302.8906 15634.0388 20631.2016 300.4436 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 1775.4152 3324.0530 3465.5024 704.1561 -42.1717 -1349.6751 0.0000 7774.5736 4889.2822 20541.1358 298.6646 15651.8535 20581.7502 298.6573 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 1782.0793 3274.6393 3421.6950 701.0692 -41.6790 -1332.0579 0.0000 7771.3765 4910.6784 20487.8008 299.9716 15577.1224 20524.9363 298.5699 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 1749.6980 3223.8399 3436.5355 701.7675 -41.3719 -1298.9196 0.0000 7765.2172 4888.3342 20425.1008 298.6067 15536.7667 20465.3094 296.5794 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 1770.1394 3273.8005 3456.2769 741.5211 -41.2459 -1317.9520 0.0000 7768.4242 4822.7868 20473.7508 294.6027 15650.9640 20510.2798 297.4415 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: 861.661, 0.0128823/step Wall: 867.845, 0.0129777/step, 1.57175 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 1794.7867 3312.5313 3410.2447 714.5430 -42.9591 -1326.1200 0.0000 7773.6733 4845.4632 20482.1631 295.9879 15636.6999 20518.1349 297.1670 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 1751.0057 3334.3624 3469.1884 690.6512 -42.9508 -1328.5566 0.0000 7763.6666 4836.8949 20474.2618 295.4645 15637.3669 20514.8397 296.8662 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 1752.8550 3257.3202 3459.3015 748.8935 -43.3000 -1318.9255 0.0000 7769.3727 4812.9252 20438.4425 294.0003 15625.5173 20475.8712 296.3904 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 1741.9490 3265.0550 3477.0141 689.4512 -41.9871 -1310.3958 0.0000 7770.2998 4865.3098 20456.6960 297.2002 15591.3862 20497.9117 296.0787 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 1746.5190 3320.3406 3476.5225 694.8525 -41.9542 -1337.8022 0.0000 7761.6596 4764.8891 20385.0270 291.0659 15620.1378 20421.6812 295.4076 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 1757.6772 3293.5483 3478.7793 686.9882 -41.8965 -1341.5288 0.0000 7766.0993 4790.6837 20390.3508 292.6416 15599.6671 20428.6802 295.9947 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 1757.6074 3270.0228 3464.4565 710.3388 -42.0191 -1321.1365 0.0000 7765.1507 4743.9451 20348.3657 289.7866 15604.4205 20386.5325 292.9211 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 1831.8635 3302.1139 3473.7593 689.6551 -41.6439 -1363.6243 0.0000 7760.8055 4739.5562 20392.4853 289.5185 15652.9290 20427.2546 293.5961 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 1817.2443 3169.4335 3491.1441 708.4590 -43.1331 -1355.8803 0.0000 7750.5969 4855.8284 20393.6928 296.6210 15537.8644 20427.8815 295.4665 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 1770.4280 3317.2764 3475.4935 704.6723 -42.3873 -1376.1585 0.0000 7751.6395 4836.8884 20437.8524 295.4641 15600.9640 20469.9774 296.4641 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: 874.54, 0.0128794/step Wall: 880.82, 0.0129749/step, 1.5678 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 1752.9099 3258.8473 3458.9465 695.6921 -40.1199 -1328.0377 0.0000 7759.0868 4835.1494 20392.4744 295.3578 15557.3250 20437.3148 295.0877 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 1737.0103 3223.4855 3453.4665 705.0500 -40.6747 -1310.8754 0.0000 7762.2017 4877.2424 20406.9062 297.9291 15529.6638 20446.6822 294.7269 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 1805.5258 3268.4789 3479.3657 727.1425 -39.7367 -1371.0996 0.0000 7773.9149 4860.1252 20503.7167 296.8835 15643.5915 20541.2578 296.9269 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 1804.1581 3226.2684 3426.6387 720.8927 -39.9444 -1343.8508 0.0000 7770.5627 4888.0520 20452.7774 298.5894 15564.7254 20494.5631 298.5484 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 1797.8682 3199.4568 3479.8081 739.3844 -40.5156 -1373.1178 0.0000 7767.1792 4793.0411 20363.1043 292.7856 15570.0632 20400.4036 295.6867 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 1831.8812 3269.9126 3438.5893 698.2627 -41.1630 -1348.4954 0.0000 7763.3904 4878.1458 20490.5237 297.9843 15612.3779 20524.1958 296.2722 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 1807.3059 3301.7458 3437.1345 695.2320 -40.9605 -1350.3596 0.0000 7763.1225 4967.0087 20580.2293 303.4125 15613.2205 20617.6719 299.3183 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 1808.9803 3334.6615 3418.0767 679.8845 -40.1741 -1375.2628 0.0000 7771.5654 4881.5604 20479.2919 298.1929 15597.7315 20514.8907 300.9995 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 1787.8013 3274.1812 3446.2368 693.5715 -40.2178 -1366.2951 0.0000 7769.0427 4835.3069 20399.6273 295.3675 15564.3205 20436.8102 296.9478 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 1772.8835 3304.3683 3428.2212 677.2312 -40.3372 -1331.8297 0.0000 7759.6299 4804.7159 20374.8831 293.4988 15570.1672 20411.0007 294.4931 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: 887.425, 0.0128852/step Wall: 893.802, 0.012982/step, 1.56505 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 1771.4263 3289.1460 3444.0435 693.1299 -40.9238 -1401.8976 0.0000 7761.9372 4833.4464 20350.3079 295.2538 15516.8616 20390.3261 293.8873 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 1788.8304 3263.3412 3461.7037 704.7856 -39.1883 -1370.3938 0.0000 7758.6559 4874.0128 20441.7475 297.7318 15567.7347 20483.8420 294.1217 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 1793.1194 3231.6391 3478.6443 734.1883 -40.5476 -1296.6070 0.0000 7752.9833 4845.4573 20498.8771 295.9875 15653.4198 20535.6689 296.8299 LDB: ============= START OF LOAD BALANCING ============== 897.773 LDB: ============== END OF LOAD BALANCING =============== 897.773 LDB: =============== DONE WITH MIGRATION ================ 897.773 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 1798.0330 3310.0899 3444.3601 699.9383 -39.1121 -1357.1637 0.0000 7754.2258 4879.9977 20490.3691 298.0974 15610.3714 20526.4745 296.9762 LDB: ============= START OF LOAD BALANCING ============== 899.094 LDB: ============== END OF LOAD BALANCING =============== 899.094 LDB: =============== DONE WITH MIGRATION ================ 899.094 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 1789.8703 3313.2921 3458.0379 688.1801 -39.0104 -1347.0433 0.0000 7756.3680 4869.5102 20489.2049 297.4568 15619.6947 20527.9271 297.8750 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 1744.9732 3412.8593 3442.2780 728.9728 -38.4268 -1374.1222 0.0000 7761.5074 4818.3215 20496.3632 294.3299 15678.0417 20536.3450 297.6862 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 1816.2374 3326.4506 3419.3476 700.9161 -38.9385 -1329.2284 0.0000 7753.6590 4874.4908 20522.9345 297.7610 15648.4437 20561.5734 296.9789 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 1790.4397 3338.0804 3414.9190 733.2828 -39.1445 -1348.7430 0.0000 7761.2151 4914.8011 20564.8506 300.2234 15650.0495 20599.6403 301.3074 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 1735.8353 3346.8591 3451.0053 716.0780 -39.5680 -1347.5218 0.0000 7768.9145 4923.7063 20555.3087 300.7674 15631.6024 20596.2050 300.8604 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 1768.6857 3371.0921 3430.4033 711.8364 -38.5239 -1353.2634 0.0000 7771.1739 4902.8188 20564.2229 299.4915 15661.4041 20601.3476 298.7379 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: 900.352, 0.0129269/step Wall: 906.823, 0.0130214/step, 1.56618 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 1818.7803 3329.8863 3462.7754 716.5348 -38.9929 -1338.8541 0.0000 7760.5047 4850.3016 20560.9362 296.2834 15710.6345 20595.9926 300.2756 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 1778.0197 3277.6901 3465.2433 721.9308 -40.2143 -1350.3638 0.0000 7763.6958 4894.2794 20510.2809 298.9698 15616.0015 20552.0396 298.9692 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 1755.4125 3294.7911 3483.5050 701.4892 -38.9513 -1344.0829 0.0000 7763.3700 4922.1717 20537.7052 300.6736 15615.5335 20576.6857 298.8421 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 1746.4537 3339.7076 3447.0447 699.3164 -39.0755 -1370.6810 0.0000 7767.5769 4902.6727 20493.0156 299.4825 15590.3429 20537.0615 299.7406 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 1783.6033 3293.9383 3465.8433 715.5592 -40.1528 -1342.1847 0.0000 7769.6247 4853.8022 20500.0334 296.4973 15646.2313 20540.6989 298.7027 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 1807.5758 3294.3459 3471.3193 701.9985 -40.6152 -1331.6422 0.0000 7765.0635 4905.9293 20573.9749 299.6815 15668.0456 20613.6151 298.5082 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 1832.6800 3343.7220 3491.6212 719.7575 -40.3584 -1343.0031 0.0000 7764.9811 4751.0310 20520.4313 290.2194 15769.4003 20560.3929 298.9397 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 1792.0718 3250.2042 3455.0212 744.1028 -39.7871 -1357.8620 0.0000 7761.7164 4888.3559 20493.8231 298.6080 15605.4672 20534.8686 296.8623 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 1801.3202 3312.3048 3433.5060 704.6393 -40.6345 -1342.8008 0.0000 7758.7866 4904.5135 20531.6351 299.5950 15627.1215 20573.6601 298.7944 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 1856.8235 3334.1630 3475.1791 708.6182 -40.9809 -1339.7837 0.0000 7762.7517 4820.7019 20577.4729 294.4753 15756.7710 20616.9310 299.1885 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: 913.244, 0.0128915/step Wall: 919.81, 0.0129868/step, 1.55842 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 1775.2154 3338.4673 3483.3381 712.6979 -40.6024 -1399.7644 0.0000 7769.4694 4896.1199 20534.9411 299.0823 15638.8212 20578.1963 299.3162 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 1783.8964 3259.5088 3457.8444 703.4923 -40.1881 -1336.0202 0.0000 7763.2845 4951.0127 20542.8307 302.4354 15591.8181 20585.8744 298.7625 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 1817.5697 3264.1543 3484.0001 721.8324 -40.3158 -1345.7917 0.0000 7766.6684 4826.4862 20494.6036 294.8286 15668.1174 20536.7723 299.2548 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 1809.4339 3335.5839 3451.6178 673.7946 -39.8505 -1380.0128 0.0000 7771.2950 4909.2280 20531.0899 299.8830 15621.8618 20572.7632 298.7961 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 1769.1440 3289.1548 3452.8842 680.2094 -40.2608 -1347.4862 0.0000 7771.3318 4851.7387 20426.7158 296.3712 15574.9771 20465.8574 296.5443 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 1807.8499 3170.5493 3412.2094 715.6823 -39.3763 -1334.2877 0.0000 7769.2282 4854.5600 20356.4152 296.5435 15501.8552 20401.1580 293.1917 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 1794.0910 3286.5518 3438.9358 695.1214 -38.2742 -1386.1339 0.0000 7768.0072 4835.5768 20393.8760 295.3839 15558.2992 20429.4383 293.7654 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 1790.1223 3262.9104 3439.2753 710.4674 -38.4369 -1346.9582 0.0000 7767.0931 4854.6059 20439.0794 296.5463 15584.4735 20476.8998 294.5391 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 1775.5069 3244.2228 3461.7801 705.9257 -39.4432 -1325.8510 0.0000 7764.3827 4825.8697 20412.3937 294.7910 15586.5240 20446.1538 295.7136 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 1795.4899 3281.9528 3418.8323 706.7719 -38.9339 -1332.9529 0.0000 7758.2118 4866.9582 20456.3300 297.3009 15589.3718 20495.8947 295.9886 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: 926.112, 0.0128685/step Wall: 932.775, 0.0129649/step, 1.55218 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 1815.0009 3315.9073 3435.7960 707.2426 -40.1661 -1332.8514 0.0000 7760.9894 4793.2025 20455.1212 292.7955 15661.9187 20489.4383 296.9774 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 1744.6253 3225.2945 3451.3524 699.9303 -40.7560 -1320.9313 0.0000 7761.1318 4905.9197 20426.5666 299.6809 15520.6470 20468.4780 295.9432 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 1797.1292 3268.1352 3404.2516 686.3284 -40.1557 -1341.2387 0.0000 7753.9250 4872.7493 20401.1245 297.6547 15528.3751 20443.8589 295.2133 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 1806.0755 3333.8637 3444.9476 685.2126 -40.2448 -1323.5063 0.0000 7756.3417 4731.1536 20393.8436 289.0052 15662.6900 20429.4174 295.3804 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 1805.3890 3291.3608 3462.2600 718.4312 -40.8282 -1354.6681 0.0000 7752.0651 4774.0659 20408.0758 291.6265 15634.0098 20439.9820 293.9259 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 1814.4640 3241.1120 3460.7959 722.8609 -39.5554 -1306.8688 0.0000 7751.4835 4842.4250 20486.7172 295.8023 15644.2921 20521.9856 296.5642 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 1787.1154 3258.1158 3437.9788 735.7039 -40.4143 -1313.5146 0.0000 7757.7733 4848.3044 20471.0625 296.1614 15622.7581 20510.3057 297.0518 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 1808.1701 3294.1881 3396.2580 693.8536 -39.6679 -1326.6093 0.0000 7763.1546 4881.0632 20470.4103 298.1625 15589.3471 20508.9342 296.2125 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 1844.7320 3298.3426 3423.5516 693.8580 -39.8690 -1359.2110 0.0000 7760.0672 4941.1033 20562.5747 301.8301 15621.4713 20602.8186 299.0124 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 1767.2628 3303.6690 3449.4541 725.3042 -39.5953 -1315.9467 0.0000 7764.6200 4999.6578 20654.4259 305.4069 15654.7681 20697.4823 301.7897 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: 938.975, 0.0128624/step Wall: 945.731, 0.0129563/step, 1.54755 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 1807.4036 3317.4889 3441.7007 698.6576 -39.2782 -1337.1040 0.0000 7763.8433 4970.3976 20623.1095 303.6196 15652.7119 20661.8329 303.4709 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 1828.7064 3314.7359 3451.9801 713.7209 -38.8927 -1340.5679 0.0000 7759.3043 4916.0765 20605.0634 300.3013 15688.9870 20646.1909 301.9012 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 1818.4192 3310.3795 3453.2687 711.9834 -40.0509 -1311.3432 0.0000 7747.4423 4979.6597 20669.7587 304.1853 15690.0990 20712.6599 302.0768 LDB: ============= START OF LOAD BALANCING ============== 949.7 LDB: ============== END OF LOAD BALANCING =============== 949.7 LDB: =============== DONE WITH MIGRATION ================ 949.7 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 1819.4415 3349.4576 3471.9124 696.6102 -39.7586 -1349.9786 0.0000 7755.1805 4921.5670 20624.4320 300.6367 15702.8650 20665.4808 301.5289 LDB: ============= START OF LOAD BALANCING ============== 951.02 LDB: ============== END OF LOAD BALANCING =============== 951.02 LDB: =============== DONE WITH MIGRATION ================ 951.02 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 1778.7511 3343.0775 3468.0662 710.8146 -39.6445 -1350.0600 0.0000 7760.8691 4945.6576 20617.5317 302.1083 15671.8741 20657.9220 301.8986 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 1827.5464 3319.4319 3470.8781 679.0781 -38.6252 -1368.3188 0.0000 7766.5429 4936.7175 20593.2508 301.5622 15656.5333 20630.8541 301.7111 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 1768.6390 3300.2229 3466.9389 716.7836 -38.9975 -1369.7274 0.0000 7766.3873 4936.5088 20546.7555 301.5494 15610.2467 20587.5350 299.3244 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 1777.0986 3234.4905 3478.0484 722.1079 -38.3045 -1331.1890 0.0000 7767.1895 4875.5696 20485.0110 297.8269 15609.4414 20525.0244 298.7094 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 1749.1394 3253.4800 3436.3332 677.9562 -39.0212 -1311.9388 0.0000 7771.4609 4954.2835 20491.6932 302.6352 15537.4097 20531.4687 297.1952 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 1809.1459 3318.6563 3427.4672 719.0658 -39.5316 -1326.5764 0.0000 7771.3404 4848.2380 20527.8055 296.1574 15679.5675 20560.6358 297.0841 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: 951.885, 0.0129099/step Wall: 958.74, 0.0130092/step, 1.55027 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 1823.0699 3299.6863 3450.1499 687.5723 -39.4401 -1348.8488 0.0000 7769.7921 4860.8662 20502.8477 296.9288 15641.9815 20539.8577 296.1315 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 1810.0688 3306.0649 3456.2323 685.7392 -39.2124 -1359.4715 0.0000 7767.6324 4862.7830 20489.8367 297.0458 15627.0537 20529.4460 298.0101 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 1815.5893 3230.0829 3477.1403 724.3808 -39.4340 -1349.7632 0.0000 7769.1701 4845.0943 20472.2604 295.9653 15627.1662 20512.7331 299.0893 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 1762.3544 3217.8962 3427.1550 733.2322 -39.6264 -1330.0459 0.0000 7772.0108 4847.8402 20390.8166 296.1331 15542.9764 20435.2751 295.7029 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 1842.6727 3281.9610 3417.0887 732.6308 -39.2216 -1318.5347 0.0000 7768.7715 4775.1472 20460.5156 291.6926 15685.3684 20493.4741 295.5960 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 1789.5146 3297.5229 3458.7224 695.2088 -38.8135 -1363.4480 0.0000 7765.4141 4843.2539 20447.3751 295.8529 15604.1212 20490.5957 295.9329 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 1820.1232 3331.0742 3436.6224 693.6480 -38.8551 -1323.8086 0.0000 7771.1103 4837.5533 20527.4678 295.5047 15689.9144 20570.9673 296.3991 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 1786.0861 3264.9024 3442.4451 720.1985 -39.3996 -1343.9227 0.0000 7774.6561 4956.0744 20561.0403 302.7446 15604.9659 20598.9964 298.1703 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 1820.2197 3304.8874 3449.6894 696.1365 -38.4454 -1329.5259 0.0000 7780.2999 4890.1717 20573.4334 298.7189 15683.2616 20613.8729 299.7213 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 1868.2005 3247.8614 3410.1692 698.2756 -39.3235 -1327.1037 0.0000 7783.8706 4892.1229 20534.0729 298.8381 15641.9500 20578.0088 299.1925 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: 964.715, 0.0128304/step Wall: 971.666, 0.0129257/step, 1.53672 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 1790.7352 3335.2962 3437.7921 685.3453 -38.0506 -1302.0903 0.0000 7782.0100 4901.9696 20593.0074 299.4396 15691.0378 20633.3334 300.7515 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 1823.8424 3257.5294 3419.8086 724.2936 -38.9979 -1349.3449 0.0000 7777.4643 4968.6314 20583.2269 303.5117 15614.5955 20623.9302 299.6122 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 1788.9222 3394.6293 3454.9478 692.6139 -39.2658 -1341.8299 0.0000 7772.1371 4887.0057 20609.1603 298.5255 15722.1546 20648.8838 299.7793 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 1779.8276 3275.4206 3459.9604 735.3145 -39.4323 -1333.0817 0.0000 7772.8720 4951.9211 20602.8021 302.4909 15650.8810 20646.9598 300.2749 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 1834.7207 3306.3483 3429.0478 713.6955 -39.0853 -1352.4347 0.0000 7783.2866 4915.8457 20591.4245 300.2872 15675.5788 20633.6272 300.9015 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 1827.1527 3211.5686 3434.8443 702.4650 -38.7375 -1349.7161 0.0000 7774.7669 4943.3677 20505.7117 301.9684 15562.3440 20548.7677 299.9844 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 1819.4278 3340.9960 3450.8140 699.2135 -36.9760 -1347.4754 0.0000 7772.1369 4790.2076 20488.3444 292.6125 15698.1368 20530.9140 297.6739 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 1849.0248 3243.5355 3418.8652 676.8956 -37.2387 -1303.8284 0.0000 7762.5990 4902.7651 20512.6181 299.4882 15609.8530 20552.6464 297.1448 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 1792.7435 3284.2402 3430.7632 703.7741 -37.2866 -1342.1487 0.0000 7761.3651 4893.1086 20486.5593 298.8983 15593.4508 20528.3764 297.4483 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 1802.3736 3260.7519 3451.8592 714.1948 -37.1074 -1336.1660 0.0000 7761.5166 4870.0278 20487.4505 297.4884 15617.4227 20528.9880 297.2582 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: 977.562, 0.0128474/step Wall: 984.606, 0.0129402/step, 1.53486 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 1812.7608 3230.0899 3489.9730 715.8795 -37.6601 -1331.9355 0.0000 7761.2621 4903.2608 20543.6303 299.5185 15640.3696 20581.9379 298.7467 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 1811.7231 3264.9880 3460.1102 713.6882 -38.6065 -1318.4231 0.0000 7759.1248 4862.5001 20515.1048 297.0286 15652.6047 20556.3192 299.1125 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 1800.2512 3243.2314 3445.9957 703.7777 -38.8477 -1325.8436 0.0000 7765.5285 4867.6728 20461.7660 297.3445 15594.0932 20505.6538 296.9260 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 1806.0645 3291.9450 3443.0582 741.8911 -39.6558 -1321.2321 0.0000 7769.4039 4826.0284 20517.5033 294.8007 15691.4748 20555.2870 298.2347 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 1856.4412 3316.6487 3458.4593 714.8250 -38.8986 -1341.2376 0.0000 7767.0589 4827.8932 20561.1900 294.9146 15733.2968 20594.5609 298.4036 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 1858.2341 3277.8803 3449.9613 706.3736 -38.2957 -1304.3854 0.0000 7769.6402 4854.4498 20573.8581 296.5368 15719.4084 20611.1805 298.8461 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 1778.9908 3258.9598 3451.7543 709.6791 -38.6739 -1366.1949 0.0000 7771.6559 4916.4541 20482.6252 300.3244 15566.1711 20528.6299 299.6278 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 1789.4179 3293.1170 3427.9428 721.5909 -38.5433 -1318.2407 0.0000 7770.8125 4893.1516 20539.2488 298.9009 15646.0972 20578.8358 297.6318 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 1811.8512 3301.8988 3386.8398 702.9515 -39.6860 -1381.9206 0.0000 7783.1528 5009.1514 20574.2389 305.9868 15565.0876 20619.5902 300.5876 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 1807.7473 3260.7344 3445.3634 734.7486 -39.7544 -1310.4755 0.0000 7774.6842 4937.6359 20610.6840 301.6183 15673.0481 20654.5931 301.2297 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: 990.407, 0.0128448/step Wall: 997.545, 0.0129385/step, 1.53106 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 1827.5248 3288.3895 3448.6435 691.1118 -40.0294 -1333.1048 0.0000 7777.1071 4907.2785 20566.9210 299.7639 15659.6425 20609.5339 300.6690 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 1841.4550 3280.2731 3451.6498 709.6174 -40.3592 -1355.6587 0.0000 7775.8646 4904.4368 20567.2788 299.5903 15662.8420 20605.4697 298.8416 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 1824.7295 3327.6296 3416.7364 724.3950 -40.5850 -1329.8978 0.0000 7773.2953 4895.1761 20591.4791 299.0246 15696.3030 20626.2347 301.0019 LDB: ============= START OF LOAD BALANCING ============== 1001.51 LDB: ============== END OF LOAD BALANCING =============== 1001.51 LDB: =============== DONE WITH MIGRATION ================ 1001.51 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 1831.3080 3302.2358 3418.1412 712.0408 -39.9626 -1368.6843 0.0000 7784.6479 4872.4008 20512.1275 297.6334 15639.7267 20548.9679 298.5730 LDB: ============= START OF LOAD BALANCING ============== 1002.82 LDB: ============== END OF LOAD BALANCING =============== 1002.82 LDB: =============== DONE WITH MIGRATION ================ 1002.82 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 1820.8725 3303.1758 3420.3086 676.2912 -39.3216 -1363.5331 0.0000 7788.0716 4870.5226 20476.3876 297.5186 15605.8651 20514.8014 297.5678 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 1809.2757 3231.3836 3453.2336 738.3006 -39.5336 -1315.7695 0.0000 7785.4272 4806.3012 20468.6187 293.5956 15662.3175 20503.4845 296.7983 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 1786.6483 3266.7391 3450.5493 733.4800 -39.7233 -1344.1544 0.0000 7778.1999 4955.3177 20587.0566 302.6984 15631.7389 20625.4672 299.1095 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 1828.6230 3367.5976 3427.9983 705.2368 -39.1786 -1342.3446 0.0000 7776.7984 4842.7058 20567.4367 295.8194 15724.7309 20611.1303 299.6581 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 1828.2874 3310.4104 3446.5678 722.5723 -40.1416 -1334.9983 0.0000 7761.0033 4900.5278 20594.2292 299.3515 15693.7013 20635.0035 300.4386 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 1797.7004 3363.8252 3456.1901 702.8276 -39.4656 -1294.0940 0.0000 7764.6579 4849.3276 20600.9692 296.2239 15751.6416 20641.6930 300.6187 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: 1003.29, 0.0128805/step Wall: 1010.52, 0.0129721/step, 1.53143 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 1815.2671 3279.9531 3451.0138 707.9212 -38.6608 -1358.5816 0.0000 7767.9480 4939.3022 20564.1629 301.7201 15624.8607 20608.9202 300.6512 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 1847.6798 3290.0376 3455.9264 732.6305 -39.0403 -1379.3523 0.0000 7775.0351 4845.8434 20528.7602 296.0111 15682.9168 20569.3098 299.3872 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 1754.1085 3236.8701 3445.5058 724.0517 -38.7618 -1369.4072 0.0000 7772.4936 4907.5123 20432.3730 299.7782 15524.8607 20475.7586 297.9975 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 1786.7069 3267.4715 3420.2201 722.6296 -38.8558 -1346.9298 0.0000 7776.9825 4868.6008 20456.8258 297.4012 15588.2249 20495.3867 296.0863 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 1864.5766 3283.8475 3422.7553 719.2573 -38.9228 -1385.2253 0.0000 7776.2743 4719.7656 20362.3284 288.3096 15642.5628 20395.1034 295.7660 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 1780.7637 3215.5279 3391.0295 685.1013 -40.0718 -1280.0912 0.0000 7782.1579 4820.1175 20354.5346 294.4396 15534.4172 20396.7916 294.4069 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 1784.6845 3313.4783 3383.4156 684.0684 -39.2788 -1346.8289 0.0000 7780.6842 4817.4799 20377.7031 294.2785 15560.2232 20418.3918 293.5621 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 1784.5848 3272.9491 3395.8800 685.1541 -40.0845 -1365.4835 0.0000 7779.7566 4919.1006 20431.8572 300.4860 15512.7567 20473.3093 295.9009 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 1722.2206 3320.6281 3405.8622 697.2226 -39.4804 -1324.5249 0.0000 7772.2954 4865.2279 20419.4514 297.1952 15554.2235 20463.0626 296.5298 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 1780.8553 3323.7248 3412.3826 698.0378 -38.3452 -1342.8420 0.0000 7767.9594 4872.4036 20474.1762 297.6335 15601.7726 20514.0218 295.7774 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: 1016.17, 0.0128819/step Wall: 1023.49, 0.0129757/step, 1.52825 hours remaining, 92.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 1803.3949 3349.5412 3399.8161 692.5276 -38.7917 -1352.6389 0.0000 7767.6307 4887.5199 20508.9999 298.5569 15621.4800 20549.3289 298.3822 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 1810.2284 3298.9500 3416.5263 712.1071 -38.6720 -1352.6959 0.0000 7763.4967 4910.4313 20520.3718 299.9565 15609.9406 20562.7732 297.9389 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 1814.1353 3348.5334 3422.3737 727.3785 -38.4141 -1370.3852 0.0000 7766.3693 4912.2186 20582.2096 300.0657 15669.9910 20621.0168 300.2753 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 1843.1871 3260.0115 3452.1290 711.3746 -39.3924 -1353.9602 0.0000 7767.1447 4910.1438 20550.6381 299.9389 15640.4942 20591.6725 299.7291 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 1809.9219 3324.6659 3454.0952 735.4593 -40.0564 -1347.1633 0.0000 7774.1887 4875.4608 20586.5720 297.8203 15711.1112 20628.9626 298.5928 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 1835.8005 3272.4977 3455.7942 662.5282 -40.2730 -1328.2001 0.0000 7776.7596 4946.8066 20581.7138 302.1785 15634.9072 20620.7083 299.2277 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 1809.7751 3283.0669 3438.8139 721.4659 -40.2160 -1335.8640 0.0000 7778.2634 4834.7756 20490.0808 295.3350 15655.3052 20532.1877 298.9076 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 1826.9020 3288.2643 3444.0551 721.7423 -39.6030 -1341.1015 0.0000 7772.9843 4796.5187 20469.7622 292.9981 15673.2436 20504.1201 297.8709 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 1777.6217 3261.7265 3452.3851 697.2457 -39.6929 -1347.9217 0.0000 7776.4571 4847.8809 20425.7026 296.1355 15577.8216 20468.2608 296.3281 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 1808.7208 3276.6291 3429.4786 708.8070 -39.8066 -1361.5779 0.0000 7782.2145 4830.5181 20434.9836 295.0749 15604.4655 20473.3304 296.4784 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: 1029.07, 0.0128999/step Wall: 1036.48, 0.0129924/step, 1.52661 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 1791.2651 3256.6481 3440.2785 705.6924 -38.5942 -1334.2474 0.0000 7787.3432 4865.9311 20474.3167 297.2382 15608.3857 20516.3555 296.7564 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 1814.3078 3301.0923 3455.0781 683.9220 -37.7566 -1373.0645 0.0000 7792.6872 4808.6951 20444.9614 293.7419 15636.2663 20485.5149 296.3158 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 1776.7050 3247.1627 3436.8518 729.6797 -38.0774 -1326.7477 0.0000 7783.5107 4937.9765 20547.0613 301.6391 15609.0849 20586.9013 297.3088 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 1796.8825 3276.0338 3472.5044 683.0329 -37.1574 -1306.4040 0.0000 7779.3232 4956.4993 20620.7147 302.7706 15664.2153 20660.4824 300.8878 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 1848.3888 3274.3921 3433.8180 708.1263 -36.0351 -1333.1811 0.0000 7782.2631 4946.6345 20624.4066 302.1680 15677.7721 20664.4817 301.7853 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 1816.8494 3259.2733 3437.9127 726.2786 -37.0960 -1328.0150 0.0000 7776.1257 4904.3246 20555.6532 299.5834 15651.3286 20595.4621 299.3565 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 1783.4141 3265.8247 3476.6098 718.0400 -37.1299 -1354.0028 0.0000 7771.2296 5014.8641 20638.8496 306.3358 15623.9855 20679.9764 301.6663 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 1798.5534 3307.6735 3417.4702 719.2824 -37.1651 -1286.2840 0.0000 7762.1721 4932.5778 20614.2803 301.3093 15681.7025 20656.9459 301.3826 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 1810.5506 3288.1097 3451.1352 703.0162 -37.2440 -1321.9315 0.0000 7763.3651 5000.7937 20657.7949 305.4763 15657.0012 20700.1556 301.4118 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 1874.1992 3370.3702 3426.6397 721.0819 -38.7835 -1334.1304 0.0000 7766.9860 4902.9812 20689.3444 299.5014 15786.3631 20727.4724 302.8160 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: 1041.94, 0.0128658/step Wall: 1049.44, 0.0129579/step, 1.51895 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 1887.3150 3346.2383 3425.5857 721.7725 -39.2457 -1316.6597 0.0000 7772.6963 4898.8311 20696.5334 299.2479 15797.7023 20733.4500 303.0358 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 1873.6521 3332.4590 3429.0832 688.4700 -39.9070 -1329.7095 0.0000 7768.8306 4896.5451 20619.4234 299.1082 15722.8783 20662.0078 303.1203 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 1865.3836 3330.7800 3381.4913 698.4823 -38.9689 -1324.5495 0.0000 7780.3551 4921.4772 20614.4511 300.6312 15692.9739 20656.8093 301.7328 LDB: ============= START OF LOAD BALANCING ============== 1053.4 LDB: ============== END OF LOAD BALANCING =============== 1053.4 LDB: =============== DONE WITH MIGRATION ================ 1053.4 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 1777.3466 3282.2380 3435.9260 747.2675 -38.3785 -1288.2072 0.0000 7779.4590 4887.0614 20582.7127 298.5289 15695.6514 20625.1425 300.1795 LDB: ============= START OF LOAD BALANCING ============== 1054.71 LDB: ============== END OF LOAD BALANCING =============== 1054.71 LDB: =============== DONE WITH MIGRATION ================ 1054.71 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 1833.9707 3311.4306 3375.3842 688.0191 -38.7999 -1312.3196 0.0000 7774.5155 4914.9701 20547.1707 300.2337 15632.2006 20586.7672 298.9573 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 1809.1188 3306.8282 3426.3290 722.1619 -39.0467 -1362.1801 0.0000 7768.7495 4937.1977 20569.1585 301.5915 15631.9607 20615.4157 299.1247 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 1878.1813 3235.3978 3492.6047 693.7629 -38.4617 -1327.0057 0.0000 7763.4125 4988.4624 20686.3542 304.7230 15697.8918 20727.5267 300.9751 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 1859.6620 3320.6578 3423.3389 708.1018 -38.0263 -1317.0469 0.0000 7771.1470 4916.5771 20644.4112 300.3319 15727.8341 20688.3009 302.6672 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 1796.2377 3302.6115 3466.9484 721.2896 -36.6601 -1337.5861 0.0000 7773.8979 4907.9209 20594.6598 299.8031 15686.7388 20634.1761 301.1334 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 1870.7952 3280.1176 3443.5297 702.4820 -37.8337 -1345.5682 0.0000 7769.1233 4928.6997 20611.3455 301.0724 15682.6458 20649.8814 300.6844 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: 1054.79, 0.0128578/step Wall: 1062.39, 0.0129513/step, 1.51458 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 1859.0517 3336.9199 3450.3732 716.1082 -38.7072 -1308.0810 0.0000 7771.5714 4846.6237 20633.8600 296.0588 15787.2363 20674.8398 301.5254 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 1778.1885 3280.4771 3426.5387 709.0826 -38.2319 -1292.4714 0.0000 7769.7133 5013.3014 20646.5982 306.2404 15633.2969 20689.3589 301.9503 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 1817.7196 3304.7410 3460.2651 731.8803 -39.2860 -1322.8498 0.0000 7774.5196 4915.4977 20642.4876 300.2660 15726.9899 20681.6746 301.6401 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 1836.7590 3310.0636 3436.4228 687.3252 -38.8003 -1366.3556 0.0000 7775.4095 4979.5810 20620.4052 304.1805 15640.8242 20657.2028 300.8942 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 1916.5142 3250.1634 3438.8825 688.2352 -39.4842 -1299.6492 0.0000 7763.2184 4910.7065 20628.5868 299.9733 15717.8803 20674.4793 300.6813 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 1793.2095 3380.4362 3443.1918 712.5862 -40.8722 -1340.7743 0.0000 7761.7728 4957.1453 20666.6954 302.8100 15709.5501 20709.5827 301.6709 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 1846.2607 3259.3375 3486.7348 730.9729 -40.3136 -1375.9416 0.0000 7768.0213 4952.7285 20627.8005 302.5402 15675.0720 20674.1624 302.2296 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 1812.3822 3296.1470 3445.3566 737.4227 -39.7895 -1361.3711 0.0000 7756.0293 4899.0411 20545.2183 299.2607 15646.1772 20578.4869 300.2202 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 1858.0814 3271.2928 3477.1541 711.5488 -39.1493 -1372.7364 0.0000 7756.7531 4967.3213 20630.2658 303.4316 15662.9444 20662.2177 300.7491 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 1860.0421 3339.0723 3458.9613 725.0121 -39.4024 -1372.3717 0.0000 7755.0735 4921.8978 20648.2850 300.6569 15726.3872 20691.9464 303.1131 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: 1067.66, 0.0128695/step Wall: 1075.35, 0.0129594/step, 1.51193 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 1777.7462 3307.7327 3448.4315 699.4740 -39.6692 -1335.9561 0.0000 7750.8538 5035.5266 20644.1397 307.5980 15608.6131 20694.8926 302.3671 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 1831.4650 3303.7780 3455.0090 709.9592 -38.9826 -1318.5752 0.0000 7748.1064 4876.8606 20567.6205 297.9058 15690.7599 20606.2719 301.1042 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 1816.7947 3343.6275 3476.4509 689.9669 -38.2185 -1376.1123 0.0000 7752.6423 4918.8423 20583.9939 300.4703 15665.1516 20625.1552 300.6235 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 1865.2175 3288.7042 3481.9826 708.7430 -38.6772 -1334.7221 0.0000 7751.7096 4886.1971 20609.1546 298.4761 15722.9575 20650.2634 300.1001 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 1855.2968 3324.6206 3481.3909 711.4077 -37.7491 -1316.7855 0.0000 7747.5223 4904.6060 20670.3097 299.6006 15765.7037 20708.5639 301.8420 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 1886.2350 3334.5376 3446.1039 686.0306 -38.5187 -1275.3503 0.0000 7755.2762 4907.1549 20701.4691 299.7563 15794.3143 20739.7963 304.3494 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 1844.1379 3384.3144 3411.5924 735.9186 -38.7104 -1328.5279 0.0000 7759.8982 4895.3761 20663.9994 299.0368 15768.6233 20705.8087 303.4161 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 1817.0739 3265.7516 3457.3239 718.0510 -39.6332 -1322.9684 0.0000 7767.7455 4921.4234 20584.7677 300.6279 15663.3442 20626.7628 301.8933 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 1838.4385 3293.5414 3452.7845 705.9290 -38.8638 -1338.4485 0.0000 7769.6356 4919.4027 20602.4195 300.5045 15683.0168 20638.0602 300.1248 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 1851.4949 3355.7270 3479.3960 702.0546 -39.0005 -1364.2798 0.0000 7771.7424 4792.3689 20549.5035 292.7446 15757.1346 20589.9917 299.2779 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: 1080.53, 0.0128667/step Wall: 1088.31, 0.0129606/step, 1.50847 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 1792.5495 3277.0354 3443.5494 697.4592 -38.5365 -1328.2672 0.0000 7773.1587 4854.1458 20471.0943 296.5182 15616.9485 20510.6934 298.9285 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 1844.3987 3293.3081 3425.9581 711.7121 -38.2323 -1359.9400 0.0000 7775.2389 4813.7536 20466.1973 294.0509 15652.4437 20503.0959 296.3630 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 1823.9547 3245.2306 3433.0888 700.9007 -39.1614 -1344.6530 0.0000 7775.9115 4894.4321 20489.7041 298.9792 15595.2720 20530.2145 297.4906 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 1770.2662 3246.7945 3449.1293 697.0060 -39.2420 -1309.2530 0.0000 7772.7627 4869.0287 20456.4924 297.4274 15587.4637 20492.4092 296.0075 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 1807.9903 3212.4393 3436.9089 699.3733 -38.4144 -1310.3603 0.0000 7776.3847 4849.1838 20433.5056 296.2151 15584.3218 20470.0114 295.7571 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 1807.5604 3291.5587 3441.2624 693.6657 -39.0280 -1335.4923 0.0000 7782.9395 4799.6263 20442.0927 293.1879 15642.4663 20480.0402 295.4203 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 1842.6010 3271.2224 3416.5422 712.3911 -39.7094 -1313.6025 0.0000 7789.8107 4787.3358 20466.5913 292.4371 15679.2555 20502.5941 296.4913 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 1779.5478 3211.4657 3477.3067 703.7465 -40.0994 -1358.5179 0.0000 7785.8060 4875.2014 20434.4567 297.8044 15559.2553 20470.7842 296.5883 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 1774.4459 3245.8097 3435.0627 726.2461 -40.0494 -1370.6498 0.0000 7784.9509 4932.7433 20488.5594 301.3194 15555.8162 20531.2859 297.1543 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 1832.5640 3272.2935 3439.1995 691.6421 -39.3354 -1360.5964 0.0000 7777.8505 4860.5508 20474.1688 296.9095 15613.6179 20507.6837 297.6663 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: 1093.39, 0.0128622/step Wall: 1101.27, 0.0129532/step, 1.50401 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 1797.5084 3237.9658 3460.4779 705.8808 -39.1191 -1357.7611 0.0000 7776.6468 4854.0545 20435.6540 296.5127 15581.5995 20472.4699 295.6782 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 1785.0754 3209.0271 3477.4547 722.9033 -39.3055 -1303.2673 0.0000 7765.1153 4908.6789 20525.6818 299.8494 15617.0029 20567.4485 296.5047 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 1834.6167 3305.2843 3488.2848 718.1180 -39.8986 -1338.2677 0.0000 7765.7175 4938.2256 20672.0806 301.6543 15733.8551 20710.7423 299.9983 LDB: ============= START OF LOAD BALANCING ============== 1105.23 LDB: ============== END OF LOAD BALANCING =============== 1105.23 LDB: =============== DONE WITH MIGRATION ================ 1105.23 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 1858.3440 3232.1205 3463.6371 719.9434 -40.2324 -1288.3308 0.0000 7764.2871 4972.3092 20682.0780 303.7363 15709.7689 20714.9540 304.6154 LDB: ============= START OF LOAD BALANCING ============== 1106.55 LDB: ============== END OF LOAD BALANCING =============== 1106.55 LDB: =============== DONE WITH MIGRATION ================ 1106.55 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 1797.7719 3275.3514 3449.0158 709.1804 -39.9102 -1342.2343 0.0000 7778.5839 4928.1877 20555.9466 301.0411 15627.7589 20596.9919 301.2471 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 1791.3599 3272.3881 3455.1610 719.9180 -39.7997 -1336.8486 0.0000 7776.2124 4886.5504 20524.9416 298.4977 15638.3912 20565.8860 299.7737 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 1757.0682 3284.9214 3454.1066 740.2938 -40.5366 -1370.5234 0.0000 7775.2397 4952.6899 20553.2596 302.5379 15600.5697 20591.0849 298.0610 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 1843.7704 3247.9259 3440.6245 700.3465 -39.9051 -1332.9321 0.0000 7787.0099 4871.1044 20517.9444 297.5542 15646.8401 20557.9684 298.8373 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 1790.2549 3281.6160 3450.7871 720.2399 -39.6296 -1363.5853 0.0000 7792.8017 4870.0835 20502.5683 297.4918 15632.4848 20542.2851 298.4748 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 1846.7284 3299.5627 3428.3540 702.5510 -38.8231 -1404.5336 0.0000 7789.5771 4895.9495 20519.3659 299.0718 15623.4164 20558.2134 298.5019 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: 1106.3, 0.0129055/step Wall: 1114.27, 0.0129986/step, 1.50567 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 1806.7484 3274.3893 3486.6793 702.0261 -39.1367 -1336.6609 0.0000 7783.7042 4902.6438 20580.3935 299.4808 15677.7497 20616.4025 300.2910 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 1767.3364 3362.3750 3473.0435 717.8596 -39.6390 -1351.3096 0.0000 7793.3204 4860.3732 20583.3595 296.8986 15722.9863 20623.5034 300.4232 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 1789.0808 3332.3705 3434.1923 692.1306 -40.3878 -1324.8981 0.0000 7789.2432 4884.9360 20556.6674 298.3991 15671.7315 20593.0207 299.0235 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 1766.6198 3312.6758 3448.4684 679.1272 -38.8751 -1349.0108 0.0000 7783.4833 4896.8477 20499.3363 299.1267 15602.4886 20542.4377 298.2713 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 1777.8606 3279.9532 3411.9884 719.9305 -40.2230 -1339.9282 0.0000 7786.2944 4809.4980 20405.3737 293.7909 15595.8757 20444.7690 295.9094 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 1780.2508 3324.7234 3440.9502 688.7324 -40.4413 -1334.5462 0.0000 7784.7851 4803.5901 20448.0445 293.4300 15644.4544 20486.6978 295.4693 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 1731.8311 3384.6276 3431.5537 709.6893 -40.2790 -1353.9586 0.0000 7777.3257 4870.1878 20510.9777 297.4982 15640.7898 20547.7647 296.3049 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 1754.5519 3284.5802 3430.1781 715.5385 -38.8086 -1317.5661 0.0000 7775.4161 4848.6599 20452.5499 296.1831 15603.8900 20491.4741 297.1717 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 1783.5989 3316.4550 3424.7307 667.2140 -38.6265 -1312.6413 0.0000 7770.9520 4887.9702 20499.6529 298.5844 15611.6827 20537.9406 295.2491 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 1730.5846 3294.7935 3443.7212 715.4130 -39.1095 -1349.0802 0.0000 7769.4335 4798.7101 20364.4662 293.1319 15565.7560 20401.8267 295.1661 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: 1119.18, 0.0128873/step Wall: 1127.24, 0.0129787/step, 1.49976 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 1735.8732 3275.6604 3439.6734 704.9223 -37.7707 -1322.5133 0.0000 7776.0000 4846.6492 20418.4946 296.0603 15571.8453 20461.2028 294.0712 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 1770.9633 3257.4801 3453.6815 696.4868 -37.0124 -1333.9703 0.0000 7773.7505 4819.6291 20401.0086 294.4098 15581.3794 20442.7804 294.2745 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 1817.1768 3281.3300 3471.9693 702.4360 -37.0580 -1414.3759 0.0000 7782.0594 4792.9378 20396.4752 292.7793 15603.5375 20433.2004 293.7537 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 1754.0256 3325.6059 3424.4038 707.7423 -36.4082 -1357.6801 0.0000 7784.2535 4851.4203 20453.3631 296.3518 15601.9428 20487.7277 295.0850 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 1820.8799 3293.9057 3439.9993 702.1259 -37.5460 -1329.0414 0.0000 7775.5086 4846.9775 20512.8096 296.0804 15665.8321 20550.4310 297.4207 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 1808.7883 3398.1960 3435.8332 700.9481 -37.3939 -1399.2644 0.0000 7775.6030 4773.8823 20456.5926 291.6153 15682.7103 20492.3515 296.5158 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 1759.4483 3259.1667 3418.9737 722.9536 -36.8883 -1320.5431 0.0000 7773.3151 4865.7159 20442.1418 297.2250 15576.4260 20483.3933 295.9825 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 1791.5202 3347.2788 3427.2997 699.2864 -36.6581 -1393.1787 0.0000 7777.0297 4799.9381 20412.5161 293.2069 15612.5779 20450.9191 294.2761 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 1746.5904 3271.2245 3480.4613 727.4509 -36.4155 -1352.8400 0.0000 7771.7554 4873.9187 20482.1457 297.7261 15608.2270 20526.3455 296.1638 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 1800.3826 3300.3724 3411.2425 680.1830 -36.8798 -1320.0186 0.0000 7767.0924 4908.0697 20510.4442 299.8122 15602.3745 20552.2116 298.6460 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: 1132.07, 0.0128866/step Wall: 1140.23, 0.0129806/step, 1.49637 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 1726.7983 3318.8700 3455.4017 718.8031 -38.0967 -1350.5475 0.0000 7762.3539 4905.3770 20498.9598 299.6477 15593.5828 20541.7311 296.9296 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 1749.5844 3277.6314 3442.9523 690.6897 -38.6016 -1305.8295 0.0000 7760.4981 4934.0916 20511.0163 301.4018 15576.9247 20548.6946 298.4299 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 1853.0098 3312.7452 3453.6086 688.4612 -37.7059 -1342.7207 0.0000 7765.3816 4808.6518 20501.4315 293.7392 15692.7797 20534.8118 297.3920 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 1792.1525 3280.6617 3448.1496 712.9274 -37.1141 -1311.2255 0.0000 7768.5094 4870.0869 20524.1478 297.4920 15654.0609 20560.0614 298.8660 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 1810.7846 3281.2499 3456.4208 698.1305 -36.4667 -1326.2682 0.0000 7765.7244 4855.6538 20505.2291 296.6104 15649.5753 20542.5555 298.3822 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 1801.5722 3317.2440 3419.2820 725.2728 -37.3470 -1304.2456 0.0000 7765.3891 4845.1745 20532.3420 295.9702 15687.1675 20571.9344 298.1195 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 1789.4400 3367.2914 3417.0336 692.2816 -37.0904 -1286.6055 0.0000 7766.8244 4838.3151 20547.4901 295.5512 15709.1750 20583.5718 297.9019 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 1823.9758 3283.9146 3469.1453 705.0045 -35.8580 -1314.9565 0.0000 7771.7896 4934.4135 20637.4288 301.4214 15703.0153 20672.7667 299.0335 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 1817.9751 3336.4810 3413.2698 728.2688 -36.4038 -1380.0659 0.0000 7781.3728 4932.1166 20593.0144 301.2811 15660.8978 20632.6120 301.1086 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 1808.2944 3331.3769 3448.1651 703.9526 -37.2463 -1326.0765 0.0000 7770.8468 4870.4703 20569.7833 297.5154 15699.3131 20608.0344 300.5378 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: 1144.92, 0.0128517/step Wall: 1153.17, 0.0129444/step, 1.48861 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 1840.7852 3314.6253 3439.6828 703.2335 -38.1136 -1321.1450 0.0000 7764.5580 4859.9544 20563.5807 296.8731 15703.6262 20597.2039 300.2526 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 1784.4551 3287.6346 3443.0919 705.2238 -38.2518 -1337.9646 0.0000 7767.0577 4904.2821 20515.5289 299.5808 15611.2468 20557.5032 298.8339 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 1793.6347 3286.0385 3409.1535 711.2152 -37.5481 -1352.6703 0.0000 7767.7188 4916.7379 20494.2804 300.3417 15577.5425 20535.8784 298.3027 LDB: ============= START OF LOAD BALANCING ============== 1157.14 LDB: ============== END OF LOAD BALANCING =============== 1157.14 LDB: =============== DONE WITH MIGRATION ================ 1157.14 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 1812.8023 3385.6789 3440.8853 669.5261 -37.4405 -1345.2183 0.0000 7761.1767 4866.2901 20553.7006 297.2601 15687.4105 20590.9814 298.6310 LDB: ============= START OF LOAD BALANCING ============== 1158.45 LDB: ============== END OF LOAD BALANCING =============== 1158.45 LDB: =============== DONE WITH MIGRATION ================ 1158.45 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 1820.0004 3337.0777 3426.1011 704.7204 -37.4989 -1338.4925 0.0000 7761.1145 4866.6373 20539.6599 297.2813 15673.0226 20578.9535 297.0672 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 1789.8242 3311.5132 3452.9509 687.2512 -38.0146 -1328.9745 0.0000 7762.3967 4929.3443 20566.2913 301.1118 15636.9471 20606.6690 298.0224 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 1807.9623 3277.7705 3434.3762 692.7982 -38.4771 -1383.5739 0.0000 7769.7614 4988.1480 20548.7655 304.7038 15560.6175 20584.7024 299.9552 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 1818.5008 3282.9721 3396.3541 703.7313 -37.6361 -1322.9594 0.0000 7760.8275 4890.6231 20492.4134 298.7465 15601.7903 20528.1829 298.6668 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 1812.9285 3342.9413 3444.7524 728.8158 -38.8784 -1373.9189 0.0000 7765.2135 4838.3265 20520.1807 295.5519 15681.8542 20560.0316 297.9797 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 1827.1756 3277.5984 3423.2886 703.0856 -39.2402 -1326.0153 0.0000 7758.9950 4921.9846 20546.8723 300.6622 15624.8877 20581.3594 299.6265 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: 1157.82, 0.0128986/step Wall: 1166.16, 0.0129905/step, 1.49029 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 1815.2002 3344.9674 3431.9996 713.8838 -37.3642 -1350.6666 0.0000 7765.7682 4852.5881 20536.3765 296.4231 15683.7884 20581.0556 298.9136 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 1851.9167 3314.0096 3439.7370 673.5587 -37.5776 -1358.7414 0.0000 7768.4974 4964.6543 20616.0547 303.2687 15651.4004 20658.0732 299.6136 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 1830.6718 3354.7303 3450.7936 703.7809 -37.4007 -1319.8987 0.0000 7771.1646 4914.5389 20668.3807 300.2074 15753.8418 20705.2528 301.4635 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 1797.8974 3329.5696 3452.3893 709.4563 -38.1247 -1352.6532 0.0000 7775.9133 5013.0720 20687.5200 306.2263 15674.4480 20733.1209 302.4860 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 1841.4886 3334.3121 3483.3152 692.2102 -37.9298 -1362.0473 0.0000 7788.2351 4951.6316 20691.2156 302.4732 15739.5840 20735.0279 304.1355 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 1806.0151 3387.4886 3473.4050 685.1616 -38.2194 -1368.3210 0.0000 7784.5789 4898.9508 20629.0596 299.2552 15730.1088 20663.0217 301.9965 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 1776.7920 3319.0200 3437.4687 718.1709 -37.4528 -1343.6106 0.0000 7778.0022 4981.6280 20630.0184 304.3056 15648.3904 20671.9878 301.8955 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 1802.3992 3352.7698 3421.4715 700.5616 -36.7663 -1331.5673 0.0000 7764.5889 4992.9581 20666.4155 304.9977 15673.4574 20713.2671 302.4523 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 1790.8507 3395.7115 3418.8764 684.9004 -36.5535 -1342.0494 0.0000 7771.8309 4944.9865 20628.5535 302.0673 15683.5671 20671.8682 302.9846 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 1742.2858 3367.9929 3387.0635 687.0061 -37.4615 -1333.9132 0.0000 7764.3571 4963.5711 20540.9018 303.2026 15577.3307 20576.9563 301.1132 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: 1170.72, 0.0128963/step Wall: 1179.15, 0.0129896/step, 1.48658 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 1825.6511 3389.1456 3399.1681 674.7150 -37.9867 -1340.6371 0.0000 7761.4455 4891.3722 20562.8736 298.7922 15671.5014 20603.2001 299.5535 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 1800.0359 3303.0534 3386.8658 705.1284 -38.1092 -1300.7239 0.0000 7761.3070 4826.7632 20444.3207 294.8456 15617.5575 20481.2366 298.3754 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 1809.9925 3299.0818 3434.7370 683.3819 -37.9263 -1364.5424 0.0000 7774.6690 4856.0410 20455.4346 296.6340 15599.3936 20498.2165 297.9597 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 1861.2817 3310.2426 3446.1329 698.9295 -38.2896 -1376.1673 0.0000 7768.1652 4858.9425 20529.2376 296.8112 15670.2951 20570.1663 298.4454 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 1755.9946 3301.6652 3416.6898 710.8955 -36.9631 -1335.7543 0.0000 7769.6826 4910.7176 20492.9278 299.9740 15582.2102 20534.5475 297.7827 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 1861.7502 3341.4908 3384.6700 681.4483 -38.3624 -1352.2589 0.0000 7777.2097 4862.4018 20518.3495 297.0226 15655.9477 20560.4843 297.8524 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 1833.3979 3331.9743 3408.8527 714.2752 -39.6938 -1310.6608 0.0000 7770.0701 4825.6264 20533.8421 294.7761 15708.2157 20573.2702 299.6467 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 1827.1120 3264.0518 3442.7190 705.8773 -39.7411 -1355.5316 0.0000 7777.9727 4927.1815 20549.6417 300.9797 15622.4602 20590.7785 298.9934 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 1799.3790 3301.4961 3449.9181 676.4030 -39.0669 -1369.4107 0.0000 7774.6197 4880.0442 20473.3825 298.1003 15593.3383 20509.5609 299.2369 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 1823.6796 3273.7454 3500.4628 726.9417 -39.2838 -1312.7455 0.0000 7770.5018 4823.8855 20567.1874 294.6698 15743.3019 20600.0513 298.0879 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: 1183.6, 0.0128797/step Wall: 1192.12, 0.0129709/step, 1.48084 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 1765.7855 3279.0102 3447.6115 704.7837 -38.9387 -1309.8456 0.0000 7770.6835 4856.0140 20475.1039 296.6324 15619.0899 20514.8700 298.5939 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 1790.8931 3254.2451 3433.7334 731.9018 -38.0751 -1349.7732 0.0000 7772.9728 4853.3318 20449.2296 296.4685 15595.8979 20489.6598 296.8302 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 1800.5472 3332.0432 3443.1500 722.6849 -36.8388 -1340.6777 0.0000 7770.1583 4905.4381 20596.5051 299.6515 15691.0670 20635.7872 298.4247 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 1812.0970 3352.9156 3437.5824 707.3592 -37.5651 -1357.0540 0.0000 7766.0702 4888.8780 20570.2834 298.6399 15681.4054 20605.6113 300.1352 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 1737.9011 3250.8341 3404.9155 732.1509 -37.6781 -1331.4480 0.0000 7757.4625 5014.0992 20528.2372 306.2891 15514.1380 20565.5793 299.7569 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 1755.2179 3307.3198 3449.9342 717.4952 -39.1413 -1334.8931 0.0000 7764.1562 4919.0983 20539.1873 300.4859 15620.0890 20583.5033 297.2901 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 1772.2430 3259.9457 3450.3667 689.4694 -38.9130 -1346.4657 0.0000 7773.6892 4821.4106 20381.7459 294.5186 15560.3354 20418.7194 296.2142 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 1773.7093 3346.5246 3426.5692 691.2064 -38.2610 -1360.3056 0.0000 7775.8528 4824.8469 20440.1426 294.7285 15615.2957 20479.2865 295.4424 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 1774.5069 3316.3557 3424.2336 693.6774 -39.7167 -1340.3797 0.0000 7775.3855 4844.9586 20449.0214 295.9570 15604.0627 20486.4842 295.5085 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 1797.7776 3279.0842 3424.2876 714.8066 -38.4041 -1284.2864 0.0000 7764.1255 4867.3323 20524.7234 297.3237 15657.3911 20563.0965 296.2144 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: 1196.49, 0.0128962/step Wall: 1205.12, 0.0129963/step, 1.48014 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 1778.0799 3344.4322 3436.7541 699.5896 -38.2613 -1372.4357 0.0000 7761.0449 4901.0432 20510.2469 299.3830 15609.2038 20548.0663 298.0579 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 1758.9510 3288.0931 3450.3985 702.7408 -37.6429 -1335.2126 0.0000 7766.1298 4960.0938 20553.5514 302.9901 15593.4576 20594.8218 298.0980 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 1769.8857 3350.3388 3452.5129 674.2889 -38.0818 -1326.4480 0.0000 7763.0626 4840.7097 20486.2689 295.6975 15645.5592 20524.4535 299.1244 LDB: ============= START OF LOAD BALANCING ============== 1209.09 LDB: ============== END OF LOAD BALANCING =============== 1209.09 LDB: =============== DONE WITH MIGRATION ================ 1209.09 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 1771.2971 3356.5359 3427.5661 725.4009 -37.9420 -1333.0819 0.0000 7764.7307 4853.5734 20528.0802 296.4833 15674.5068 20564.4923 298.7626 LDB: ============= START OF LOAD BALANCING ============== 1210.41 LDB: ============== END OF LOAD BALANCING =============== 1210.41 LDB: =============== DONE WITH MIGRATION ================ 1210.41 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 1813.0336 3378.9850 3451.8164 692.1953 -37.3987 -1347.0225 0.0000 7770.4241 4844.5952 20566.6285 295.9348 15722.0333 20600.6970 298.1666 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 1821.4915 3260.5427 3445.4540 703.1268 -37.4231 -1330.9633 0.0000 7772.7043 4944.0406 20578.9735 302.0095 15634.9329 20616.3679 300.2143 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 1812.3463 3308.7807 3436.7889 705.8542 -37.5447 -1298.6586 0.0000 7777.9387 4947.1037 20652.6092 302.1966 15705.5055 20694.8401 301.5640 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 1839.2696 3339.0308 3426.3611 748.4392 -37.1930 -1363.2471 0.0000 7783.3093 4950.4277 20686.3977 302.3997 15735.9700 20726.1343 302.8694 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 1848.0433 3303.2851 3432.5704 715.4390 -37.8769 -1337.4888 0.0000 7779.7984 4932.7448 20636.5153 301.3195 15703.7705 20677.0150 301.0581 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 1809.0358 3331.9763 3427.4525 696.8665 -38.2785 -1316.9365 0.0000 7775.2042 4907.9061 20593.2264 299.8022 15685.3203 20631.3002 300.2410 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: 1209.41, 0.0129122/step Wall: 1218.12, 0.0130054/step, 1.47756 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 1809.1260 3305.9680 3445.0662 696.7104 -36.6080 -1364.0317 0.0000 7775.4401 4900.1227 20531.7937 299.3268 15631.6710 20569.6488 298.9793 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 1821.7945 3257.8334 3412.5661 711.5935 -37.1227 -1284.8309 0.0000 7767.5668 4865.8311 20515.2318 297.2320 15649.4006 20560.4705 299.5814 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 1808.6085 3344.2428 3441.7675 706.8283 -37.4387 -1360.4750 0.0000 7778.9000 4827.2086 20509.6419 294.8728 15682.4334 20551.1130 297.6816 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 1829.2330 3250.2134 3436.0789 702.4628 -37.4896 -1329.3635 0.0000 7782.5297 4824.4927 20458.1573 294.7069 15633.6646 20498.8671 295.6556 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 1777.6060 3348.9622 3464.7419 705.9212 -38.2587 -1358.0430 0.0000 7774.3199 4804.8069 20480.0564 293.5043 15675.2496 20517.0969 296.1380 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 1816.4360 3276.3063 3437.8858 726.4351 -37.5767 -1344.5234 0.0000 7767.6357 4777.1735 20419.7724 291.8163 15642.5989 20455.2052 295.7514 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 1770.1687 3208.9188 3458.9794 735.2886 -37.0729 -1315.5430 0.0000 7762.7291 4878.8674 20462.3360 298.0284 15583.4686 20505.4226 295.8538 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 1857.3770 3283.0082 3480.7008 702.9471 -36.0739 -1331.1230 0.0000 7768.2286 4802.5781 20527.6428 293.3682 15725.0648 20561.9518 296.8908 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 1820.3384 3289.8361 3474.1985 701.5142 -35.8082 -1330.0727 0.0000 7775.2636 4867.5237 20562.7936 297.3354 15695.2699 20598.5856 297.5936 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 1761.6734 3348.1091 3465.3101 731.2025 -35.6668 -1327.8842 0.0000 7772.3470 4895.5479 20610.6391 299.0473 15715.0912 20647.9297 299.3468 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: 1222.3, 0.0128951/step Wall: 1231.11, 0.0129896/step, 1.47216 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 1943.2381 3266.9606 3439.3415 688.9990 -37.6200 -1336.9580 0.0000 7768.7436 4829.7146 20562.4194 295.0258 15732.7049 20597.2836 300.4328 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 1754.9799 3291.7019 3419.9098 741.3277 -37.8729 -1342.5579 0.0000 7764.4131 5001.8580 20593.7597 305.5413 15591.9017 20637.6986 299.6025 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 1785.9654 3299.6446 3468.5310 692.5800 -37.9078 -1335.0601 0.0000 7765.7856 4903.6234 20543.1621 299.5406 15639.5387 20581.3619 300.1022 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 1857.7955 3214.7475 3467.5612 735.9232 -36.2664 -1330.1192 0.0000 7772.1798 4898.2763 20580.0980 299.2140 15681.8218 20616.5687 299.2012 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 1824.1470 3280.4669 3451.3829 711.9821 -36.5452 -1325.0117 0.0000 7762.8654 4874.5298 20543.8172 297.7634 15669.2874 20580.3695 299.3781 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 1819.2195 3325.3845 3433.7908 714.4696 -36.6573 -1374.6588 0.0000 7767.9517 4844.5388 20494.0388 295.9314 15649.5000 20536.0151 297.4649 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 1857.5941 3275.0976 3440.3536 712.4183 -37.0336 -1305.1264 0.0000 7770.0201 4841.9081 20555.2319 295.7707 15713.3238 20588.9667 299.7116 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 1790.4572 3292.3028 3478.3122 703.4031 -36.9816 -1338.5161 0.0000 7775.3151 4904.5316 20568.8243 299.5961 15664.2927 20607.0046 298.3164 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 1776.2570 3321.6466 3439.5108 685.5961 -36.6682 -1325.6217 0.0000 7773.8231 4955.1364 20589.6801 302.6873 15634.5438 20630.3636 299.7235 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 1746.9118 3289.7355 3445.3593 732.5930 -37.4624 -1364.5675 0.0000 7779.1316 4922.0908 20513.7922 300.6687 15591.7014 20553.0725 298.1869 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: 1235.2, 0.012901/step Wall: 1244.1, 0.0129918/step, 1.4688 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 1738.1568 3327.2399 3456.3650 691.4739 -36.8127 -1338.4637 0.0000 7778.1439 4899.3966 20515.4996 299.2824 15616.1030 20556.3552 298.7892 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 1744.2228 3284.5837 3439.8718 733.6703 -35.5789 -1354.7664 0.0000 7786.5137 4831.3348 20429.8519 295.1248 15598.5171 20470.7653 295.4791 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 1780.8904 3319.7635 3420.6537 697.8440 -36.6119 -1363.4315 0.0000 7786.0576 4801.8535 20407.0194 293.3239 15605.1659 20450.3486 295.6776 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 1818.0908 3263.4117 3447.8620 732.1109 -37.5169 -1413.2656 0.0000 7792.2947 4838.2467 20441.2341 295.5470 15602.9875 20480.1987 295.1691 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 1803.1087 3281.4227 3470.3613 690.1661 -37.5131 -1291.7128 0.0000 7786.4583 4867.5018 20569.7930 297.3341 15702.2912 20612.7301 297.9609 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 1781.1385 3308.9078 3421.7823 674.4361 -37.1106 -1377.6815 0.0000 7786.1857 4912.4674 20470.1258 300.0808 15557.6584 20510.8720 296.9164 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 1787.6508 3321.6046 3485.3135 714.3505 -37.2586 -1350.9407 0.0000 7778.7881 4797.2006 20496.7087 293.0397 15699.5082 20533.1635 297.3972 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 1795.0213 3274.5839 3477.7452 732.3493 -38.8105 -1331.2650 0.0000 7778.5935 4845.1036 20533.3212 295.9659 15688.2176 20567.0159 298.1434 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 1749.7488 3252.1955 3453.1278 712.1063 -37.8536 -1330.2903 0.0000 7776.5110 4933.7122 20509.2578 301.3786 15575.5456 20551.6599 297.0178 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 1819.9321 3284.1225 3444.7087 707.1988 -36.7355 -1300.3501 0.0000 7777.5437 4826.0315 20522.4516 294.8009 15696.4202 20564.2438 298.7218 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: 1248.1, 0.012901/step Wall: 1257.1, 0.0129964/step, 1.46571 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 1807.3548 3322.5743 3445.3920 726.9894 -37.5326 -1396.2492 0.0000 7781.4566 4901.4182 20551.4034 299.4059 15649.9852 20587.3601 298.5137 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 1794.9109 3322.9419 3434.6369 706.8529 -38.0751 -1334.4590 0.0000 7773.5227 4888.1293 20548.4605 298.5941 15660.3312 20593.2450 297.0454 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 1834.2553 3311.3489 3421.9687 724.8232 -37.9979 -1323.9394 0.0000 7777.4095 4853.8582 20561.7264 296.5007 15707.8682 20597.6415 298.4787 LDB: ============= START OF LOAD BALANCING ============== 1261.07 LDB: ============== END OF LOAD BALANCING =============== 1261.07 LDB: =============== DONE WITH MIGRATION ================ 1261.07 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 1818.8748 3311.1214 3419.8144 707.5363 -38.3072 -1363.6849 0.0000 7769.7580 4896.4606 20521.5734 299.1031 15625.1128 20564.6587 298.5239 LDB: ============= START OF LOAD BALANCING ============== 1262.38 LDB: ============== END OF LOAD BALANCING =============== 1262.38 LDB: =============== DONE WITH MIGRATION ================ 1262.38 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 1799.2666 3314.9129 3448.2659 719.7727 -38.2746 -1357.5630 0.0000 7765.8493 4935.1840 20587.4139 301.4685 15652.2299 20626.2627 298.8779 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 1847.1750 3353.6924 3453.3102 699.2450 -38.0921 -1355.8712 0.0000 7763.4489 4956.4415 20679.3498 302.7670 15722.9083 20719.7133 302.4883 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 1834.6253 3286.7265 3463.8026 734.4081 -37.8384 -1330.1591 0.0000 7762.3424 4908.0553 20621.9627 299.8113 15713.9074 20662.6543 301.5931 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 1831.6738 3274.7380 3471.5895 688.0303 -39.3314 -1301.7883 0.0000 7766.8372 4890.8503 20582.5995 298.7604 15691.7492 20623.2998 300.5184 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 1822.3642 3297.7469 3442.5669 713.1946 -38.4241 -1323.9248 0.0000 7767.4873 4871.2182 20552.2292 297.5611 15681.0110 20591.1539 300.1636 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 1781.1220 3343.9075 3436.1348 697.3326 -37.9063 -1330.1703 0.0000 7768.4379 4896.0227 20554.8809 299.0763 15658.8582 20592.8666 298.8881 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: 1260.97, 0.0128656/step Wall: 1270.06, 0.0129633/step, 1.45837 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 1796.0166 3212.6259 3447.6485 708.5590 -37.8507 -1313.4042 0.0000 7761.6018 4972.9299 20548.1267 303.7742 15575.1968 20586.2546 299.5569 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 1872.1607 3318.4642 3462.4173 718.8432 -37.5175 -1308.5497 0.0000 7766.6318 4807.1651 20599.6153 293.6484 15792.4501 20634.5065 300.4099 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 1824.5582 3304.6336 3436.1297 725.1864 -36.9762 -1321.2771 0.0000 7767.1856 4900.0153 20599.4555 299.3202 15699.4402 20635.1685 300.4699 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 1832.3763 3392.5285 3439.9520 695.6793 -36.9043 -1367.0839 0.0000 7774.8433 4801.4562 20532.8475 293.2997 15731.3913 20575.2571 300.0701 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 1811.0195 3289.6881 3438.9693 711.9410 -36.7474 -1323.4487 0.0000 7772.9680 4933.4679 20597.8576 301.3637 15664.3898 20635.3452 301.0179 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 1846.4149 3298.3491 3440.8545 711.3691 -38.4563 -1319.2688 0.0000 7764.1676 4939.8027 20643.2328 301.7506 15703.4301 20678.8456 300.7631 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 1846.5866 3309.2790 3479.7654 712.0060 -38.7376 -1330.5734 0.0000 7764.7659 4867.5683 20610.6603 297.3382 15743.0920 20649.7182 301.0810 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 1835.9740 3314.8544 3486.7720 714.1325 -38.5080 -1321.9249 0.0000 7766.1580 4908.2938 20665.7520 299.8259 15757.4582 20699.3322 301.7247 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 1807.8931 3283.6588 3441.1688 726.1414 -38.3241 -1336.9217 0.0000 7763.4865 4967.9036 20615.0063 303.4672 15647.1028 20653.8380 302.4020 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 1829.8437 3337.2070 3421.8486 696.0462 -38.4167 -1338.4945 0.0000 7768.9478 4889.4572 20566.4393 298.6753 15676.9821 20605.9366 300.0625 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: 1273.83, 0.0128615/step Wall: 1283.02, 0.0129517/step, 1.45346 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 1836.1157 3337.2717 3427.9963 701.9356 -38.0765 -1318.5811 0.0000 7773.2853 4834.9203 20554.8673 295.3438 15719.9470 20593.4695 299.2041 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 1813.4946 3300.5152 3449.8434 721.5386 -37.6597 -1373.7611 0.0000 7779.2193 4967.4289 20620.6192 303.4382 15653.1903 20664.4853 299.1417 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 1777.9812 3321.1867 3413.5127 729.1869 -38.1990 -1290.8138 0.0000 7776.6223 4911.9541 20601.4311 300.0495 15689.4770 20642.1832 300.4216 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 1803.1971 3359.4548 3438.1339 703.0420 -36.8709 -1344.1336 0.0000 7784.6610 4907.7413 20615.2256 299.7922 15707.4843 20656.8726 299.9521 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 1834.3549 3286.6518 3442.6528 739.2889 -37.1130 -1337.7619 0.0000 7781.6464 4958.2613 20667.9813 302.8782 15709.7200 20706.4214 301.2968 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 1872.9413 3384.6938 3421.3120 702.5573 -37.4946 -1353.9270 0.0000 7787.3599 4940.4138 20717.8564 301.7880 15777.4426 20754.4167 303.5343 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 1792.0945 3355.4725 3438.4440 681.0382 -37.7031 -1319.4747 0.0000 7775.7069 4906.0848 20591.6629 299.6910 15685.5781 20629.8515 300.5977 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 1757.1703 3315.9317 3406.2630 716.7051 -38.5539 -1339.2631 0.0000 7771.8691 4954.2529 20544.3751 302.6333 15590.1222 20589.3201 299.7081 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 1873.5086 3340.5183 3420.7109 699.1681 -38.7838 -1319.0185 0.0000 7766.0880 4823.9088 20566.1003 294.6712 15742.1915 20604.0502 298.6591 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 1851.1425 3289.1140 3459.3672 698.4029 -38.0347 -1312.1725 0.0000 7766.5946 4881.9917 20596.4058 298.2192 15714.4142 20638.1849 299.3736 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: 1286.71, 0.0128794/step Wall: 1295.99, 0.0129711/step, 1.45204 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 1824.0402 3314.7184 3411.8541 735.4690 -38.2263 -1315.8409 0.0000 7765.1974 4891.4888 20588.7008 298.7994 15697.2120 20633.5239 299.8679 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 1813.4875 3331.9792 3399.8420 691.6990 -39.0391 -1311.1777 0.0000 7767.6801 4886.5429 20541.0139 298.4972 15654.4710 20572.9940 301.3061 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 1799.7766 3331.2018 3418.8910 685.3304 -38.7820 -1358.7154 0.0000 7768.2720 4871.6257 20477.6000 297.5860 15605.9744 20515.2028 298.9789 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 1839.0915 3318.6110 3461.8075 710.6077 -38.4184 -1380.3619 0.0000 7774.0228 4905.6812 20591.0415 299.6663 15685.3603 20634.8418 298.9168 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 1848.1484 3294.8393 3408.9480 721.4377 -38.6800 -1373.1830 0.0000 7781.7570 4867.1339 20510.4014 297.3116 15643.2674 20548.0656 297.9865 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 1810.0126 3320.2003 3440.3809 721.8920 -38.9726 -1330.2432 0.0000 7777.8119 4810.6845 20511.7663 293.8634 15701.0818 20551.0989 296.9058 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 1798.2648 3268.3722 3428.7398 746.5679 -37.4831 -1364.1407 0.0000 7779.3959 4928.2704 20547.9873 301.0462 15619.7168 20588.1058 298.1397 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 1797.0777 3325.0154 3431.2709 690.4825 -38.0621 -1354.3630 0.0000 7784.6746 4919.5993 20555.6953 300.5165 15636.0960 20598.1301 298.8796 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 1848.9172 3250.9184 3409.8788 741.0160 -38.3037 -1350.7371 0.0000 7786.9588 4867.1133 20515.7618 297.3104 15648.6484 20557.6010 298.6431 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 1826.3305 3253.8886 3463.7796 737.9910 -38.8625 -1369.1292 0.0000 7783.5564 4885.2742 20542.8285 298.4197 15657.5543 20585.4293 299.0573 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: 1299.61, 0.0129005/step Wall: 1308.98, 0.0129905/step, 1.4506 hours remaining, 92.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 1805.6468 3298.7941 3408.9110 741.0551 -39.4569 -1372.2729 0.0000 7788.2652 4840.2812 20471.2236 295.6713 15630.9424 20516.8473 298.3590 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 1830.2477 3290.9132 3443.6079 701.1486 -39.9786 -1367.9300 0.0000 7790.3136 4805.7441 20454.0665 293.5616 15648.3224 20494.2409 296.1162 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 1831.0398 3265.0307 3414.3382 728.6918 -39.8266 -1379.9792 0.0000 7789.2101 4914.6859 20523.1906 300.2164 15608.5047 20562.1029 296.5553 LDB: ============= START OF LOAD BALANCING ============== 1312.95 LDB: ============== END OF LOAD BALANCING =============== 1312.95 LDB: =============== DONE WITH MIGRATION ================ 1312.95 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 1791.3235 3292.0108 3457.5251 733.3176 -39.1311 -1374.6556 0.0000 7791.4830 4880.8227 20532.6961 298.1478 15651.8733 20566.3774 299.4939 LDB: ============= START OF LOAD BALANCING ============== 1314.27 LDB: ============== END OF LOAD BALANCING =============== 1314.27 LDB: =============== DONE WITH MIGRATION ================ 1314.27 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 1793.7822 3306.4734 3427.9490 711.8942 -39.3022 -1367.7908 0.0000 7788.9946 4926.6990 20548.6993 300.9502 15622.0002 20592.7974 298.8863 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 1826.9435 3362.0786 3401.5673 727.3506 -38.1897 -1390.9568 0.0000 7793.6419 4847.0250 20529.4603 296.0833 15682.4353 20565.5392 299.5714 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 1817.3076 3299.9647 3397.5527 707.0158 -38.7711 -1386.9232 0.0000 7785.3032 4959.6288 20541.0785 302.9617 15581.4496 20582.5773 299.5313 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 1865.5556 3330.1221 3430.4971 695.2274 -38.9402 -1350.1677 0.0000 7784.8612 4825.0378 20542.1933 294.7402 15717.1555 20580.4845 299.7420 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 1804.6886 3280.3832 3440.6574 712.5725 -38.5338 -1339.1872 0.0000 7784.1164 4909.9123 20554.6093 299.9248 15644.6970 20589.4649 298.8319 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 1816.1942 3389.9785 3427.1728 697.7770 -38.7298 -1315.4941 0.0000 7775.1189 4881.9589 20633.9764 298.2172 15752.0175 20675.8956 300.2972 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: 1312.53, 0.0129168/step Wall: 1321.99, 0.0130096/step, 1.44912 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 1890.2991 3339.2558 3422.0475 707.3329 -38.1233 -1373.8822 0.0000 7776.1117 4918.3953 20641.4369 300.4430 15723.0415 20681.4365 301.4662 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 1883.3130 3305.0542 3447.7484 709.1511 -38.5789 -1354.5417 0.0000 7772.4710 4888.8562 20613.4732 298.6385 15724.6171 20654.7134 302.7157 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 1805.5671 3305.4546 3420.0593 717.8490 -38.1770 -1317.5440 0.0000 7763.8788 4968.1386 20625.2263 303.4816 15657.0877 20667.6284 300.4411 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 1821.3446 3386.1872 3381.7902 697.4577 -38.1531 -1355.7117 0.0000 7773.5883 4892.2182 20558.7213 298.8439 15666.5032 20594.3060 300.0909 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 1828.9021 3362.2385 3420.4108 708.4521 -37.8412 -1399.3349 0.0000 7773.5505 4919.7514 20576.1292 300.5258 15656.3778 20612.9084 300.3601 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 1838.2882 3261.8984 3408.1023 689.3409 -38.7398 -1305.2546 0.0000 7769.7385 4927.0970 20550.4709 300.9745 15623.3739 20591.6766 299.3487 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 1822.9976 3345.2187 3422.3204 703.6537 -38.2265 -1350.4517 0.0000 7774.1631 4880.3703 20560.0455 298.1202 15679.6753 20599.8217 298.1983 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 1778.6349 3356.5485 3429.2403 707.9156 -38.2632 -1365.0980 0.0000 7776.5452 4853.1473 20498.6705 296.4573 15645.5232 20538.8461 299.0607 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 1796.4441 3320.4648 3424.5279 702.2723 -39.7924 -1360.8554 0.0000 7779.6160 4895.6006 20518.2779 299.0505 15622.6774 20554.5202 298.6672 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 1829.7750 3277.6567 3413.4250 731.1357 -40.6286 -1373.8642 0.0000 7776.4335 4950.6873 20564.6204 302.4155 15613.9331 20605.2256 299.7401 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: 1325.41, 0.0128797/step Wall: 1334.96, 0.012971/step, 1.44122 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 1828.8884 3256.5947 3420.7164 704.9639 -38.5861 -1384.1857 0.0000 7779.2611 4980.8474 20548.5000 304.2579 15567.6526 20591.0116 299.6392 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 1854.6050 3279.4681 3399.3376 718.8453 -38.1798 -1336.6049 0.0000 7771.9655 4928.0627 20577.4995 301.0335 15649.4368 20614.5071 299.9803 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 1787.3061 3336.5911 3441.1218 714.0830 -37.0996 -1346.6343 0.0000 7769.6380 4951.6852 20616.6914 302.4765 15665.0062 20658.7747 300.8632 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 1815.0136 3361.6460 3459.5387 693.6930 -38.5659 -1359.9047 0.0000 7778.0386 4900.2688 20609.7280 299.3357 15709.4593 20652.5929 302.4326 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 1865.9189 3339.0926 3457.4529 706.9083 -37.9894 -1387.2737 0.0000 7783.2445 4892.5143 20619.8684 298.8620 15727.3541 20657.7694 301.4282 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 1798.7950 3243.2647 3400.4420 702.3954 -37.4743 -1336.1314 0.0000 7778.5703 4998.2192 20548.0810 305.3190 15549.8618 20587.8225 298.3069 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 1836.6472 3349.3200 3417.5585 727.0190 -37.8825 -1357.5645 0.0000 7774.0350 4842.2948 20551.4275 295.7943 15709.1326 20588.4278 299.8232 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 1799.5345 3267.6495 3445.8349 719.3301 -38.5664 -1374.5526 0.0000 7777.7903 4847.9397 20444.9601 296.1391 15597.0204 20485.2877 298.8801 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 1828.6999 3316.6905 3428.3450 723.4885 -37.6676 -1346.9734 0.0000 7777.6211 4852.1120 20542.3161 296.3940 15690.2041 20578.1318 298.5757 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 1770.9668 3282.9142 3404.7309 686.8053 -37.9162 -1323.9585 0.0000 7777.0238 4945.2379 20505.8042 302.0827 15560.5663 20549.8198 298.4184 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: 1338.3, 0.0128986/step Wall: 1347.95, 0.0129904/step, 1.43977 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 1762.2230 3335.2368 3393.2036 703.7543 -38.8716 -1348.7901 0.0000 7781.7506 4886.2385 20474.7451 298.4786 15588.5066 20516.8308 297.7955 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 1775.8612 3237.4313 3430.9969 712.8208 -39.0914 -1321.2205 0.0000 7786.5318 4934.7763 20518.1064 301.4436 15583.3301 20559.6083 297.2294 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 1824.8004 3325.1998 3405.7909 719.6525 -38.1147 -1332.0423 0.0000 7787.4947 4898.7655 20591.5467 299.2439 15692.7812 20629.1870 299.5664 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 1817.2198 3306.7011 3407.5282 701.4278 -38.5472 -1338.6684 0.0000 7793.8898 4805.7134 20455.2646 293.5597 15649.5512 20496.3024 299.4528 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 1794.3702 3232.6161 3424.3932 703.6556 -38.1676 -1326.4368 0.0000 7788.2663 4853.1699 20431.8668 296.4586 15578.6969 20471.0594 295.1543 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 1827.7830 3270.4924 3471.5422 707.3003 -38.8138 -1391.2988 0.0000 7797.8368 4861.5581 20506.4002 296.9710 15644.8421 20547.9891 296.7121 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 1745.0501 3275.0657 3427.7024 711.3080 -39.9903 -1341.3077 0.0000 7789.9712 4871.7508 20439.5502 297.5937 15567.7994 20484.0011 297.6253 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 1790.5549 3356.0542 3417.2060 700.7888 -38.9094 -1401.7622 0.0000 7789.5855 4893.4599 20506.9776 298.9198 15613.5177 20545.6867 298.0316 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 1831.7563 3254.7331 3423.7396 691.6400 -38.0488 -1285.5175 0.0000 7787.7612 4866.3880 20532.4520 297.2661 15666.0640 20570.0710 298.5223 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 1779.9697 3339.5440 3427.6956 709.8807 -37.1520 -1354.1390 0.0000 7792.7850 4907.3440 20565.9282 299.7679 15658.5842 20607.4545 298.8946 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: 1351.17, 0.0128656/step Wall: 1360.9, 0.0129548/step, 1.43223 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 1830.3556 3270.3175 3400.3361 708.9770 -37.7678 -1328.1940 0.0000 7790.6084 4897.2620 20531.8948 299.1520 15634.6327 20572.5249 299.0221 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 1823.4621 3232.0754 3436.4506 711.2015 -36.4513 -1334.4076 0.0000 7787.7987 4881.6062 20501.7355 298.1957 15620.1293 20542.1603 298.7750 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 1749.9317 3281.1998 3431.8426 693.1367 -36.2639 -1322.5919 0.0000 7773.0997 4868.2612 20438.6159 297.3805 15570.3547 20480.3021 295.4087 LDB: ============= START OF LOAD BALANCING ============== 1364.86 LDB: ============== END OF LOAD BALANCING =============== 1364.86 LDB: =============== DONE WITH MIGRATION ================ 1364.86 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 1811.8166 3281.9233 3439.8373 699.1133 -36.7625 -1337.9574 0.0000 7784.7772 4826.5178 20469.2656 294.8306 15642.7478 20504.4004 296.3477 LDB: ============= START OF LOAD BALANCING ============== 1366.18 LDB: ============== END OF LOAD BALANCING =============== 1366.18 LDB: =============== DONE WITH MIGRATION ================ 1366.18 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 1778.3503 3317.4016 3427.2322 719.9182 -37.4211 -1311.6053 0.0000 7781.9372 4814.4559 20490.2689 294.0938 15675.8130 20533.8769 297.9247 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 1761.9146 3226.9039 3435.5804 733.9199 -36.6280 -1321.6109 0.0000 7779.5302 4881.9360 20461.5463 298.2158 15579.6103 20505.4584 294.8586 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 1810.5325 3293.3903 3427.8730 703.9610 -36.3680 -1350.9787 0.0000 7773.0482 4850.1768 20471.6350 296.2758 15621.4582 20512.3186 296.8040 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 1759.0062 3304.4955 3435.0888 708.3321 -37.2889 -1337.9114 0.0000 7763.7005 4915.4075 20510.8304 300.2604 15595.4228 20550.6208 297.4068 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 1807.0421 3273.4188 3466.0788 699.7512 -37.5004 -1361.6932 0.0000 7763.9631 4894.4972 20505.5575 298.9831 15611.0603 20545.7524 299.6341 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 1744.1752 3307.9808 3474.6577 707.3273 -38.0422 -1314.4541 0.0000 7757.7758 4879.6981 20519.1186 298.0791 15639.4205 20561.7030 298.3928 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: 1364.06, 0.0128905/step Wall: 1373.89, 0.0129824/step, 1.43167 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 1786.6864 3224.6220 3439.0900 742.8376 -38.0856 -1337.9589 0.0000 7765.2247 4866.1235 20448.5397 297.2499 15582.4163 20491.9854 297.7863 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 1737.6676 3298.8630 3410.0237 702.3467 -37.8850 -1334.2041 0.0000 7762.5619 4885.7786 20425.1524 298.4506 15539.3738 20466.3132 296.6568 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 1794.9692 3257.9932 3443.3950 718.9112 -36.9521 -1346.3565 0.0000 7768.6750 4881.0792 20481.7140 298.1635 15600.6348 20524.2293 295.8048 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 1807.8364 3300.6183 3434.8573 701.5139 -37.6215 -1319.3010 0.0000 7763.9874 4925.4641 20577.3549 300.8748 15651.8908 20614.9793 298.8119 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 1835.0514 3292.4302 3410.5498 707.3078 -37.8067 -1358.0757 0.0000 7770.8587 4912.8203 20533.1358 300.1024 15620.3155 20577.0079 300.6589 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 1813.0146 3298.2896 3430.4750 718.0244 -37.4185 -1315.3312 0.0000 7765.9736 4903.7819 20576.8095 299.5503 15673.0275 20611.7299 300.0286 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 1840.4830 3282.2607 3429.8375 702.4418 -36.9937 -1369.9293 0.0000 7775.0790 4827.5502 20450.7292 294.8936 15623.1790 20488.9201 298.2362 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 1823.2753 3257.5397 3452.4907 695.4923 -38.0099 -1332.9606 0.0000 7770.2036 4864.2725 20492.3036 297.1368 15628.0311 20529.2010 296.0196 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 1796.0727 3272.6045 3440.6055 702.7049 -36.6824 -1336.0853 0.0000 7771.2958 4922.9827 20533.4983 300.7232 15610.5156 20570.4779 298.1526 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 1793.8935 3282.0565 3433.2128 697.5171 -36.5776 -1330.0660 0.0000 7775.3938 4908.8292 20524.2594 299.8586 15615.4301 20563.3354 299.4710 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: 1376.94, 0.0128774/step Wall: 1386.85, 0.0129665/step, 1.42632 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 1835.2128 3397.8189 3421.8464 702.0233 -36.5694 -1356.8488 0.0000 7776.4958 4831.6255 20571.6046 295.1426 15739.9791 20606.7905 300.4255 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 1831.0167 3312.2329 3481.4381 681.8720 -37.3571 -1350.6766 0.0000 7772.6781 4920.9788 20612.1828 300.6008 15691.2040 20652.8703 300.8545 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 1876.2306 3265.0078 3470.6532 681.7209 -37.6515 -1333.3577 0.0000 7777.5542 4886.6517 20586.8092 298.5039 15700.1575 20622.5888 300.2221 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 1819.9882 3257.8246 3465.2626 704.5827 -38.1944 -1331.3174 0.0000 7777.3255 4875.1822 20530.6541 297.8033 15655.4718 20573.5719 299.3964 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 1835.2768 3218.1118 3434.0648 729.2870 -38.8595 -1326.1952 0.0000 7765.4907 4913.7868 20530.9632 300.1614 15617.1764 20572.0087 299.6127 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 1822.9449 3235.8147 3464.6879 717.4774 -37.2439 -1349.2553 0.0000 7769.4256 4879.5585 20503.4097 298.0706 15623.8512 20539.8022 297.3375 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 1783.4685 3241.7002 3441.7079 722.5700 -37.7700 -1291.9804 0.0000 7767.6639 4841.8266 20469.1868 295.7657 15627.3602 20510.2972 296.9932 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 1796.1144 3305.3997 3414.0297 694.2155 -38.1000 -1362.8586 0.0000 7787.1733 4953.0558 20549.0297 302.5602 15595.9739 20589.3667 297.8364 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 1740.4800 3351.5632 3457.7262 691.2275 -37.3256 -1306.3147 0.0000 7784.7953 4930.9075 20613.0594 301.2073 15682.1519 20649.8236 301.0693 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 1768.8715 3293.5555 3435.8891 737.8695 -37.1717 -1319.3419 0.0000 7784.7841 4954.7203 20619.1763 302.6619 15664.4560 20658.5239 300.6264 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: 1389.78, 0.0128456/step Wall: 1399.79, 0.0129361/step, 1.41938 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 1820.5859 3233.7580 3442.9160 697.8567 -37.0629 -1302.2665 0.0000 7784.2835 4957.8195 20597.8900 302.8512 15640.0706 20640.6931 300.3633 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 1836.9695 3283.4550 3438.8627 730.3755 -37.3043 -1308.8280 0.0000 7780.0474 4872.8267 20596.4046 297.6594 15723.5779 20638.5375 299.9347 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 1803.9865 3341.7930 3431.0211 723.0636 -37.8060 -1367.6601 0.0000 7787.7833 4871.0146 20553.1959 297.5487 15682.1813 20593.3802 299.2305 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 1839.8143 3275.3417 3414.8814 689.7675 -38.4415 -1304.6949 0.0000 7780.6518 4897.8388 20555.1590 299.1873 15657.3202 20593.5828 299.5050 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 1774.2108 3332.9074 3408.2133 667.7394 -36.9929 -1315.2749 0.0000 7781.7934 4922.9801 20535.5767 300.7230 15612.5966 20579.5892 298.7527 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 1820.7896 3270.4588 3442.0790 697.1784 -36.9056 -1324.9445 0.0000 7778.8654 4906.1052 20553.6264 299.6922 15647.5212 20596.1445 298.0397 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 1744.3041 3256.1477 3417.6063 703.4276 -35.9426 -1317.3306 0.0000 7778.3372 5031.2211 20577.7708 307.3350 15546.5496 20620.2594 299.5923 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 1793.2707 3359.0858 3448.3877 697.7836 -36.8549 -1375.6845 0.0000 7776.6352 4940.9896 20603.6133 301.8231 15662.6236 20647.8722 302.4022 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 1798.9216 3341.9891 3436.4535 703.3962 -37.7345 -1365.6734 0.0000 7777.0683 4934.4822 20588.9032 301.4256 15654.4210 20631.8984 299.6096 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 1758.2747 3253.3423 3455.5592 714.5995 -37.7070 -1311.1486 0.0000 7778.9197 4942.3348 20554.1746 301.9053 15611.8398 20594.8885 299.7370 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: 1402.63, 0.0128509/step Wall: 1412.73, 0.012943/step, 1.41654 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 1806.9360 3300.3910 3444.1254 703.2148 -36.5014 -1307.4784 0.0000 7792.2080 4874.1487 20577.0439 297.7401 15702.8953 20611.4792 299.6944 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 1832.9774 3318.6063 3408.2239 717.3064 -36.8033 -1357.6555 0.0000 7796.4640 4870.1147 20549.2338 297.4937 15679.1191 20587.4110 299.1105 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 1778.7808 3348.5684 3485.6192 712.7245 -37.9027 -1316.1113 0.0000 7790.0918 4842.2739 20604.0445 295.7930 15761.7705 20641.7384 299.5987 LDB: ============= START OF LOAD BALANCING ============== 1416.69 LDB: ============== END OF LOAD BALANCING =============== 1416.69 LDB: =============== DONE WITH MIGRATION ================ 1416.69 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 1758.4467 3344.6866 3451.4427 685.5777 -37.3102 -1298.5746 0.0000 7782.7267 4864.5410 20551.5365 297.1532 15686.9956 20590.9341 299.9097 LDB: ============= START OF LOAD BALANCING ============== 1418 LDB: ============== END OF LOAD BALANCING =============== 1418 LDB: =============== DONE WITH MIGRATION ================ 1418 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 1803.0564 3376.9237 3404.7200 696.1795 -36.2780 -1369.4049 0.0000 7794.0622 4875.4854 20544.7444 297.8218 15669.2589 20576.1874 299.2392 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 1784.6438 3305.9727 3410.6986 715.6379 -34.7484 -1313.1336 0.0000 7787.4803 4864.9073 20521.4585 297.1756 15656.5512 20561.6533 299.0781 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 1835.9335 3311.8393 3456.4832 694.1620 -35.5827 -1355.5903 0.0000 7789.7408 4836.9786 20533.9644 295.4696 15696.9858 20572.3488 297.6447 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 1795.0442 3264.6497 3432.5562 712.0278 -36.4788 -1304.8352 0.0000 7783.3321 4902.2965 20548.5925 299.4596 15646.2960 20591.8793 299.3639 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 1840.7757 3249.3289 3422.2213 721.3245 -37.0615 -1304.1405 0.0000 7789.7616 4882.5069 20564.7169 298.2507 15682.2099 20604.8368 298.3227 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 1776.1941 3303.7411 3450.3295 706.4109 -36.5877 -1284.8218 0.0000 7792.1863 4895.2824 20602.7348 299.0311 15707.4524 20640.6290 299.4343 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: 1415.51, 0.0128729/step Wall: 1425.69, 0.0129642/step, 1.41526 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 1748.6552 3341.4060 3464.6824 685.2567 -36.8902 -1351.1978 0.0000 7789.6996 4885.5196 20527.1316 298.4347 15641.6120 20569.9154 299.6037 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 1826.3013 3318.7674 3410.1588 727.3567 -36.6619 -1340.3150 0.0000 7786.9299 4847.9612 20540.4984 296.1405 15692.5372 20573.2266 299.4349 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 1792.3410 3331.1573 3406.9366 698.1301 -36.3665 -1325.2904 0.0000 7788.2910 4846.5384 20501.7375 296.0535 15655.1991 20543.6670 298.1453 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 1738.2418 3327.2760 3404.6925 706.3868 -37.5972 -1297.7045 0.0000 7783.4741 4914.6986 20539.4681 300.2171 15624.7695 20579.5267 297.6231 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 1787.4221 3308.6422 3425.5144 706.5112 -36.2506 -1322.5433 0.0000 7780.4608 4873.2762 20523.0330 297.6868 15649.7568 20564.0443 299.5610 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 1795.6234 3194.5480 3411.6126 732.3957 -37.0678 -1338.7566 0.0000 7785.7526 4932.4769 20476.5847 301.3031 15544.1078 20521.2838 296.8614 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 1791.0547 3244.3185 3441.3496 714.1684 -37.8231 -1366.9349 0.0000 7778.2402 4957.5795 20521.9529 302.8365 15564.3734 20564.2690 298.9929 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 1815.8835 3260.0264 3430.9007 730.7562 -37.6734 -1366.2899 0.0000 7789.5621 4881.2522 20504.4177 298.1741 15623.1656 20546.2266 297.7585 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 1743.8279 3320.0894 3446.1108 704.4298 -37.8247 -1349.5239 0.0000 7789.9699 4893.5265 20510.6058 298.9238 15617.0793 20546.3100 298.1183 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 1793.2368 3287.4869 3450.7709 725.0260 -37.0714 -1329.2622 0.0000 7790.6501 4887.5864 20568.4234 298.5610 15680.8369 20608.2985 299.4518 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: 1428.37, 0.0128606/step Wall: 1438.65, 0.0129548/step, 1.41064 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 1795.3516 3407.0870 3437.7700 669.2312 -36.4257 -1293.0494 0.0000 7787.3259 4833.3035 20600.5941 295.2451 15767.2906 20637.5920 299.9665 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 1815.5031 3322.1873 3447.3292 699.1928 -37.0965 -1329.7963 0.0000 7792.3151 4963.0720 20672.7067 303.1721 15709.6347 20706.6750 301.2671 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 1794.2407 3368.1892 3499.3177 700.6822 -37.1286 -1324.9650 0.0000 7790.2352 4917.2970 20707.8683 300.3759 15790.5713 20750.1309 304.6608 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 1824.3917 3382.0937 3477.7767 699.6048 -38.6428 -1334.4365 0.0000 7785.7974 4976.7479 20773.3330 304.0075 15796.5850 20813.3037 305.3159 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 1796.4321 3376.9004 3465.1501 679.3800 -37.2765 -1335.6160 0.0000 7787.8816 4960.0445 20692.8962 302.9871 15732.8517 20738.0542 304.4212 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 1806.7552 3285.0270 3446.5080 719.9667 -36.9512 -1309.4934 0.0000 7774.8943 4947.3763 20634.0830 302.2133 15686.7067 20671.1822 301.6282 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 1877.7061 3294.4948 3467.6948 715.2477 -37.3854 -1341.6414 0.0000 7767.6715 4927.7672 20671.5552 301.0154 15743.7881 20710.0492 301.9075 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 1818.0143 3318.7255 3451.4948 682.2960 -38.1160 -1286.5985 0.0000 7759.6090 4941.4682 20646.8934 301.8524 15705.4252 20683.2294 302.9014 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 1797.5009 3209.2643 3437.1724 718.5562 -37.6120 -1324.0064 0.0000 7767.7815 4917.6843 20486.3412 300.3995 15568.6569 20525.4519 299.8643 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 1772.9637 3315.6444 3460.8276 693.9750 -37.3205 -1330.6983 0.0000 7770.3812 4918.0235 20563.7967 300.4202 15645.7732 20600.9626 299.2288 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: 1441.23, 0.0128572/step Wall: 1451.6, 0.0129529/step, 1.40683 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 1858.7628 3327.8218 3443.0433 679.1950 -38.2781 -1321.4562 0.0000 7770.0136 4896.5407 20615.6428 299.1080 15719.1021 20656.0939 300.5754 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 1813.2712 3308.6088 3437.8544 692.1309 -37.3063 -1346.8786 0.0000 7768.9526 4937.3000 20573.9331 301.5978 15636.6330 20612.8019 300.4411 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 1778.0085 3324.0512 3463.0057 716.2650 -36.9490 -1328.9228 0.0000 7763.2723 4980.4647 20659.1955 304.2345 15678.7308 20702.4153 300.9693 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 1844.6250 3417.1853 3491.7975 703.3700 -36.3884 -1350.5741 0.0000 7766.4041 4930.4606 20766.8800 301.1800 15836.4194 20802.2259 303.6761 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 1808.8271 3281.4745 3495.6327 740.3114 -37.5108 -1297.4506 0.0000 7765.5227 4936.8595 20693.6663 301.5709 15756.8068 20733.3342 304.0450 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 1800.3170 3337.3975 3456.1678 678.6805 -37.6312 -1302.1167 0.0000 7772.0034 4919.4211 20624.2393 300.5056 15704.8183 20661.0009 301.9145 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 1839.7362 3272.5014 3465.2325 686.4645 -37.8162 -1341.1618 0.0000 7769.8118 4951.8409 20606.6092 302.4860 15654.7684 20645.7734 301.1850 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 1802.4300 3305.7259 3490.6119 701.1636 -36.5165 -1337.2875 0.0000 7769.8474 4867.3742 20563.3489 297.3263 15695.9747 20601.0656 301.2935 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 1782.9408 3353.6301 3435.5882 670.8507 -37.4049 -1318.0460 0.0000 7774.7228 4969.2422 20631.5240 303.5490 15662.2817 20675.1757 301.6556 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 1777.8376 3374.6612 3451.6739 686.5248 -37.0096 -1334.6280 0.0000 7774.7393 4880.7285 20574.5277 298.1421 15693.7992 20610.0504 300.3628 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: 1454.07, 0.0128409/step Wall: 1464.53, 0.0129321/step, 1.40098 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 1782.9222 3371.8493 3430.0669 725.0761 -37.4592 -1303.6805 0.0000 7771.6582 4831.2113 20571.6442 295.1173 15740.4329 20607.1917 299.5596 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 1778.9835 3333.0957 3401.3738 684.5944 -37.3911 -1311.1652 0.0000 7768.9852 4904.8104 20523.2868 299.6131 15618.4763 20562.4737 299.6354 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 1783.5279 3312.9529 3405.4802 729.6559 -38.0918 -1281.7138 0.0000 7763.4231 4840.8473 20516.0818 295.7059 15675.2345 20551.5064 299.1378 LDB: ============= START OF LOAD BALANCING ============== 1468.49 LDB: ============== END OF LOAD BALANCING =============== 1468.49 LDB: =============== DONE WITH MIGRATION ================ 1468.5 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 1778.7645 3296.5407 3412.6130 688.8819 -37.3571 -1278.8863 0.0000 7780.6455 4910.6425 20551.8447 299.9694 15641.2022 20586.4115 299.4492 LDB: ============= START OF LOAD BALANCING ============== 1469.81 LDB: ============== END OF LOAD BALANCING =============== 1469.81 LDB: =============== DONE WITH MIGRATION ================ 1469.81 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 1791.7345 3354.2492 3410.2662 691.4365 -36.4302 -1333.6856 0.0000 7779.3755 4881.4430 20538.3891 298.1857 15656.9460 20584.1780 299.2343 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 1828.1393 3252.9834 3360.0031 714.1349 -36.8222 -1321.7028 0.0000 7788.0610 4884.0395 20468.8362 298.3443 15584.7967 20508.1935 298.4382 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 1766.6781 3305.4856 3388.3049 694.8166 -37.3477 -1333.0108 0.0000 7788.3664 4973.3506 20546.6438 303.7999 15573.2932 20588.0125 298.5816 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 1820.6087 3304.1842 3377.3719 691.3236 -38.1251 -1269.9540 0.0000 7786.3491 4915.1051 20586.8636 300.2420 15671.7585 20629.4092 300.4132 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 1821.4298 3348.2628 3410.9709 695.4634 -38.8323 -1335.8438 0.0000 7790.8813 4842.6370 20534.9690 295.8152 15692.3320 20575.0075 299.7196 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 1773.9139 3285.1043 3389.7332 694.5398 -37.4585 -1322.8887 0.0000 7792.4257 4909.3079 20484.6777 299.8879 15575.3698 20524.9378 298.0076 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: 1466.96, 0.0128909/step Wall: 1477.52, 0.012982/step, 1.40278 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 1804.2583 3314.5940 3415.5007 714.7516 -37.1514 -1313.0137 0.0000 7780.8952 4908.8768 20588.7115 299.8615 15679.8347 20627.1337 297.9355 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 1777.7363 3342.6805 3413.1528 737.9820 -36.9980 -1335.2826 0.0000 7774.9609 4856.5105 20530.7422 296.6627 15674.2318 20571.6976 299.2752 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 1762.6881 3326.8131 3404.5923 696.8293 -37.4464 -1349.2251 0.0000 7789.3135 5024.0940 20617.6589 306.8996 15593.5648 20660.6984 300.0484 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 1741.5971 3303.8677 3448.9948 707.0304 -38.2581 -1330.7310 0.0000 7788.2684 4914.2370 20535.0062 300.1889 15620.7692 20576.2458 300.4187 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 1802.8686 3253.3573 3418.1856 697.6424 -38.1924 -1336.2587 0.0000 7791.0957 4966.4981 20555.1966 303.3813 15588.6984 20597.9615 298.0200 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 1808.7666 3270.9885 3445.4619 709.9370 -38.3030 -1341.7822 0.0000 7788.0932 4917.6871 20560.8491 300.3997 15643.1620 20601.4298 299.7907 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 1785.3677 3256.0771 3445.7683 695.6044 -37.6392 -1344.5797 0.0000 7788.2784 4866.4847 20455.3618 297.2720 15588.8772 20491.2823 298.0743 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 1792.4554 3219.4995 3419.0754 751.5412 -39.1280 -1360.1835 0.0000 7791.6085 4895.1692 20470.0379 299.0242 15574.8686 20515.0731 295.4042 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 1770.8780 3332.6058 3446.1567 688.4033 -39.2433 -1336.4870 0.0000 7781.1883 4804.8667 20448.3685 293.5080 15643.5018 20488.1352 296.8162 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 1765.6208 3288.2224 3426.3629 703.9203 -38.1167 -1306.7560 0.0000 7776.6962 4894.2911 20510.2411 298.9705 15615.9500 20551.6712 297.4829 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: 1479.85, 0.0128903/step Wall: 1490.5, 0.012984/step, 1.39938 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 1781.4365 3302.1055 3413.0817 724.1543 -37.7000 -1303.8333 0.0000 7770.3724 4871.1432 20520.7604 297.5565 15649.6173 20558.7526 297.9432 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 1816.2447 3299.5205 3430.0787 696.9775 -38.7777 -1337.4797 0.0000 7766.2807 4862.8667 20495.7113 297.0510 15632.8446 20532.4174 298.5429 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 1805.5912 3263.5438 3446.9449 718.9938 -38.2924 -1325.2765 0.0000 7759.6085 4902.2484 20533.3617 299.4566 15631.1133 20572.1687 299.4965 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 1806.4303 3301.3723 3453.3998 734.0898 -37.3554 -1319.5270 0.0000 7759.7065 4866.0503 20564.1667 297.2454 15698.1163 20604.4768 300.1011 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 1822.1399 3333.5940 3432.9300 702.4858 -38.1807 -1333.9367 0.0000 7761.7911 4840.1461 20520.9695 295.6631 15680.8234 20561.0841 297.5099 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 1843.2839 3261.9866 3416.1416 727.9898 -37.3457 -1319.2169 0.0000 7764.4242 4937.0574 20594.3209 301.5829 15657.2635 20631.8963 300.0241 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 1832.8707 3342.6491 3400.2678 706.6731 -36.5246 -1343.9933 0.0000 7769.4907 4866.1311 20537.5647 297.2504 15671.4335 20571.8469 299.2688 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 1812.7331 3328.2221 3414.1237 720.3297 -37.8509 -1348.2349 0.0000 7778.9993 4821.3943 20489.7164 294.5176 15668.3222 20534.5746 298.8296 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 1803.3535 3302.3428 3418.2330 693.4554 -39.1683 -1341.3964 0.0000 7775.8845 4939.6644 20552.3690 301.7422 15612.7045 20593.7687 298.9586 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 1847.7872 3351.8791 3405.3679 724.2423 -39.2724 -1352.4509 0.0000 7776.4812 4852.7046 20566.7390 296.4302 15714.0344 20605.6770 300.1779 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: 1492.76, 0.0129088/step Wall: 1503.5, 0.0130009/step, 1.3976 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 1874.6352 3298.0533 3404.1757 714.1836 -37.9020 -1348.8076 0.0000 7782.4431 4798.4813 20485.2627 293.1179 15686.7814 20523.7177 299.1201 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 1814.9909 3279.3519 3400.0385 685.0254 -37.1772 -1319.9665 0.0000 7774.4586 4865.4557 20462.1772 297.2091 15596.7216 20498.2658 296.5606 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 1769.5133 3271.8688 3414.8773 702.1195 -37.8213 -1328.0702 0.0000 7773.9188 4914.0947 20480.5009 300.1803 15566.4062 20519.2158 298.1306 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 1808.2025 3283.2027 3417.3082 726.7979 -38.7932 -1319.3292 0.0000 7786.5609 4814.4308 20478.3807 294.0922 15663.9499 20514.8577 295.4861 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 1789.1107 3257.3747 3425.6013 702.3530 -38.0345 -1283.6209 0.0000 7776.0386 4849.7404 20478.5634 296.2491 15628.8229 20520.5301 297.1864 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 1818.5803 3347.1838 3433.6175 730.0226 -38.9122 -1357.3667 0.0000 7771.0900 4819.9950 20524.2104 294.4321 15704.2153 20562.4053 298.1963 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 1779.1950 3245.6058 3436.2706 723.8517 -38.8042 -1325.3114 0.0000 7773.2402 4928.3739 20522.4216 301.0525 15594.0477 20564.0721 298.3764 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 1813.4304 3268.7129 3406.1753 724.2063 -39.5648 -1306.0332 0.0000 7777.3757 4922.0423 20566.3450 300.6657 15644.3027 20604.9122 298.7146 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 1796.9846 3305.9679 3439.8659 706.5114 -40.0494 -1347.0459 0.0000 7775.6236 4911.8531 20549.7111 300.0433 15637.8580 20591.1424 300.2391 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 1762.5464 3386.5060 3400.4696 685.6742 -39.0460 -1341.0138 0.0000 7768.4163 4931.2723 20554.8250 301.2296 15623.5527 20596.9749 298.9341 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: 1505.65, 0.0128889/step Wall: 1516.48, 0.0129815/step, 1.3919 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 1778.2570 3281.8380 3428.7538 706.1645 -39.6460 -1296.9099 0.0000 7763.2973 4931.2936 20553.0483 301.2309 15621.7547 20595.2693 300.6169 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 1831.5266 3308.1741 3453.1998 709.7601 -38.6694 -1371.6609 0.0000 7776.1197 4939.5056 20607.9556 301.7325 15668.4500 20651.8949 300.3574 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 1823.3406 3314.6234 3445.3688 706.7288 -39.4068 -1302.3217 0.0000 7765.8170 4896.1418 20610.2919 299.0836 15714.1501 20650.5490 300.6165 LDB: ============= START OF LOAD BALANCING ============== 1520.45 LDB: ============== END OF LOAD BALANCING =============== 1520.45 LDB: =============== DONE WITH MIGRATION ================ 1520.45 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 1819.1071 3308.3695 3476.4038 674.4923 -38.3467 -1347.4786 0.0000 7769.2266 4898.6202 20560.3943 299.2350 15661.7741 20605.5466 301.7518 LDB: ============= START OF LOAD BALANCING ============== 1521.76 LDB: ============== END OF LOAD BALANCING =============== 1521.76 LDB: =============== DONE WITH MIGRATION ================ 1521.76 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 1842.3746 3336.0767 3399.3278 683.3479 -39.0136 -1302.4489 0.0000 7766.5068 4901.6856 20587.8569 299.4222 15686.1714 20626.4696 300.2282 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 1851.8179 3319.2059 3417.5629 727.7702 -38.7225 -1304.8037 0.0000 7775.9525 4889.7614 20638.5444 298.6938 15748.7831 20678.4523 300.9277 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 1763.5308 3354.0042 3423.1038 738.0621 -39.2581 -1302.6576 0.0000 7769.8452 4910.3912 20617.0216 299.9540 15706.6303 20657.8330 301.0898 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 1834.1168 3319.0926 3438.7812 699.0012 -38.6972 -1363.8808 0.0000 7783.1577 4907.2719 20578.8435 299.7635 15671.5716 20617.5121 301.7055 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 1798.1002 3345.8780 3426.3009 714.2954 -37.5833 -1299.5518 0.0000 7784.2254 4843.2781 20574.9429 295.8544 15731.6648 20613.7397 299.7435 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 1846.1033 3283.5244 3428.5480 715.5898 -37.2836 -1355.7637 0.0000 7789.2261 4896.4044 20566.3486 299.0996 15669.9442 20602.9033 299.6210 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: 1518.52, 0.0128765/step Wall: 1529.45, 0.0129675/step, 1.3868 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 1762.1858 3308.7030 3457.5071 702.1100 -38.1895 -1330.1563 0.0000 7798.2685 4905.9051 20566.3338 299.6800 15660.4286 20608.0245 299.8128 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 1761.9479 3337.0346 3430.4152 696.5563 -39.0444 -1341.3297 0.0000 7777.2826 4965.8838 20588.7464 303.3438 15622.8625 20629.9178 298.5696 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 1766.8393 3332.1574 3425.0269 724.6563 -39.4297 -1320.5653 0.0000 7770.8075 4901.3332 20560.8254 299.4007 15659.4922 20603.0566 300.0277 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 1847.3681 3359.0973 3445.9112 705.8632 -39.4964 -1341.4191 0.0000 7787.5172 4849.9326 20614.7740 296.2609 15764.8415 20647.1298 299.9071 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 1780.5581 3255.0899 3423.9354 751.3025 -39.3503 -1347.6593 0.0000 7782.0600 4947.7670 20553.7035 302.2371 15605.9365 20598.1775 301.1138 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 1730.1487 3308.1067 3442.6212 695.6652 -38.3972 -1337.8157 0.0000 7782.5545 4861.8249 20444.7082 296.9873 15582.8833 20486.1855 296.8263 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 1816.2453 3257.0230 3417.5951 695.9057 -38.1948 -1325.8807 0.0000 7782.7121 4853.7312 20459.1368 296.4929 15605.4057 20494.3663 295.4254 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 1818.8387 3300.3772 3411.5395 721.8848 -38.7214 -1313.5296 0.0000 7779.5602 4852.0008 20531.9502 296.3872 15679.9494 20573.1659 298.1185 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 1817.8461 3218.2051 3475.1076 757.4164 -37.9461 -1309.9439 0.0000 7787.0756 4877.7797 20585.5405 297.9619 15707.7607 20618.6718 298.2965 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 1779.4257 3255.8114 3465.7749 718.7994 -37.0039 -1365.7836 0.0000 7788.3314 4910.9576 20516.3130 299.9886 15605.3554 20552.4581 298.1205 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: 1531.41, 0.0128885/step Wall: 1542.43, 0.0129794/step, 1.38447 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 1773.0125 3303.2270 3440.5858 709.2896 -37.2086 -1348.6694 0.0000 7777.3990 4859.0966 20476.7325 296.8207 15617.6360 20517.2678 297.6620 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 1774.8013 3325.7010 3413.4521 703.3869 -37.7073 -1333.3019 0.0000 7774.4717 4884.4422 20505.2461 298.3689 15620.8040 20545.7743 298.5044 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 1834.4480 3247.3474 3466.4845 738.1519 -38.5021 -1329.8573 0.0000 7771.0622 4873.7723 20562.9069 297.7171 15689.1346 20596.6444 298.6498 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 1757.1867 3288.8883 3458.7913 715.0425 -38.5344 -1302.7558 0.0000 7773.2944 4957.9172 20609.8302 302.8572 15651.9130 20654.3254 299.9161 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 1783.6433 3411.6361 3450.9971 712.5131 -37.9597 -1354.6978 0.0000 7777.1028 4885.8543 20629.0892 298.4552 15743.2349 20668.9718 302.6602 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 1802.4015 3301.3055 3481.6293 684.9552 -37.1782 -1347.1473 0.0000 7775.6230 4930.6173 20592.2063 301.1895 15661.5891 20636.6159 301.3308 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 1795.5454 3349.3953 3462.9204 708.4470 -39.1455 -1339.8595 0.0000 7778.7047 4971.6665 20687.6743 303.6971 15716.0078 20723.8909 301.8520 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 1802.5200 3332.3216 3477.7628 695.8580 -38.7384 -1353.6872 0.0000 7772.5608 4971.1470 20659.7446 303.6653 15688.5976 20701.8264 303.1232 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 1803.3121 3305.2773 3427.7908 751.2108 -40.2877 -1320.9014 0.0000 7775.9000 4921.9182 20624.2200 300.6582 15702.3018 20665.8052 301.1952 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 1818.6790 3338.5680 3439.1265 699.5499 -41.2790 -1345.2033 0.0000 7783.1955 4929.2701 20621.9068 301.1073 15692.6366 20662.7694 300.1186 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: 1544.29, 0.0128793/step Wall: 1555.4, 0.0129708/step, 1.37995 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 1818.3009 3325.6527 3429.0969 726.9989 -39.5154 -1337.2869 0.0000 7778.5837 4866.1640 20567.9949 297.2524 15701.8309 20606.5492 300.0972 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 1835.2083 3328.9603 3415.4942 674.7284 -39.1046 -1296.5036 0.0000 7784.5741 4842.4039 20545.7611 295.8010 15703.3572 20584.1524 298.5661 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 1830.9073 3359.0232 3407.1639 693.0716 -39.3399 -1351.4698 0.0000 7786.3886 4826.4597 20512.2046 294.8270 15685.7449 20550.2661 298.5441 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 1807.1450 3285.0313 3418.2063 719.1999 -38.8308 -1322.8422 0.0000 7783.9557 4954.3271 20606.1924 302.6379 15651.8653 20644.6935 298.8139 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 1824.9894 3318.1841 3420.4952 724.4532 -37.9003 -1375.4311 0.0000 7791.6852 4973.8336 20640.3092 303.8294 15666.4757 20682.9990 301.8779 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 1806.0086 3350.4447 3437.5075 698.6439 -38.1552 -1313.2171 0.0000 7783.0503 4962.1410 20686.4237 303.1152 15724.2827 20724.1450 302.0572 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 1834.7457 3325.2408 3400.2567 720.9272 -38.2676 -1318.4879 0.0000 7774.4092 4951.8313 20650.6554 302.4854 15698.8241 20692.4259 302.8558 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 1770.7003 3321.3297 3456.0300 719.0568 -37.8843 -1339.1609 0.0000 7785.3950 4905.4053 20580.8719 299.6495 15675.4667 20623.7950 300.5428 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 1815.2489 3349.1017 3396.0153 705.9587 -36.2917 -1320.1141 0.0000 7791.7535 4883.5536 20585.2260 298.3146 15701.6724 20627.1444 300.4493 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 1828.6789 3322.1862 3418.1546 682.5021 -35.9785 -1290.7977 0.0000 7792.9443 4877.0021 20594.6920 297.9144 15717.6899 20632.8016 300.5690 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: 1557.16, 0.0128663/step Wall: 1568.36, 0.0129561/step, 1.37479 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 1790.2518 3355.9036 3426.7573 705.2241 -35.5510 -1345.7687 0.0000 7798.3623 4881.4235 20576.6030 298.1845 15695.1796 20612.7945 300.2657 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 1816.8632 3328.1734 3431.0644 723.2529 -35.7588 -1388.9667 0.0000 7799.9649 4943.2910 20617.8844 301.9637 15674.5934 20661.5650 299.6571 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 1822.9382 3281.1186 3444.1295 724.6351 -36.3168 -1267.7485 0.0000 7786.1796 4923.1119 20678.0477 300.7311 15754.9357 20714.4283 302.4632 LDB: ============= START OF LOAD BALANCING ============== 1572.33 LDB: ============== END OF LOAD BALANCING =============== 1572.33 LDB: =============== DONE WITH MIGRATION ================ 1572.33 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 1862.4004 3271.0037 3404.5204 710.8414 -36.6009 -1354.5396 0.0000 7789.9303 4965.6973 20613.2530 303.3324 15647.5558 20653.1680 302.1089 LDB: ============= START OF LOAD BALANCING ============== 1573.65 LDB: ============== END OF LOAD BALANCING =============== 1573.65 LDB: =============== DONE WITH MIGRATION ================ 1573.65 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 1770.2853 3356.1861 3460.6898 676.4016 -37.7885 -1333.0442 0.0000 7787.3622 4961.8828 20641.9753 303.0994 15680.0924 20682.3556 302.5993 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 1819.2644 3374.7419 3422.8767 695.5515 -38.6584 -1300.0410 0.0000 7788.2170 4883.6056 20645.5576 298.3178 15761.9520 20683.9353 301.7873 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 1847.7372 3303.9110 3441.4850 700.6086 -38.5235 -1333.9448 0.0000 7793.9030 4946.3790 20661.5555 302.1524 15715.1765 20694.9706 302.0330 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 1847.2139 3326.5727 3413.6638 729.1589 -38.8430 -1342.7213 0.0000 7787.9927 4890.3877 20613.4253 298.7321 15723.0376 20648.8101 301.5703 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 1808.7428 3335.4415 3431.0475 700.4413 -38.2478 -1343.3307 0.0000 7783.3980 4940.0894 20617.5821 301.7682 15677.4926 20660.1050 299.7677 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 1819.7195 3328.0963 3470.9499 711.5690 -37.7598 -1329.8791 0.0000 7777.7531 4866.5900 20607.0389 297.2784 15740.4490 20644.7124 300.3751 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: 1570.05, 0.0128951/step Wall: 1581.34, 0.0129873/step, 1.37449 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 1801.6217 3326.0296 3423.7566 710.4964 -38.1218 -1307.1835 0.0000 7776.9560 4881.7650 20575.3200 298.2054 15693.5550 20615.4849 299.4500 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 1807.9214 3334.3465 3440.4497 699.6664 -38.9635 -1316.4936 0.0000 7780.1390 4872.9833 20580.0492 297.6689 15707.0660 20622.3825 299.7789 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 1752.6689 3253.8096 3399.1671 706.6566 -37.5922 -1325.1799 0.0000 7784.2539 4992.9038 20526.6878 304.9944 15533.7840 20572.5950 301.0586 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 1795.6386 3325.5597 3427.9217 722.5219 -37.2440 -1327.9606 0.0000 7780.3476 4829.9616 20516.7463 295.0409 15686.7848 20554.5596 299.2228 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 1772.7111 3298.3252 3411.9648 717.9326 -38.0912 -1353.9796 0.0000 7786.6502 4892.6368 20488.1499 298.8695 15595.5131 20526.9115 298.3599 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 1777.6558 3328.9053 3413.5031 720.1004 -38.2817 -1324.6732 0.0000 7783.3397 4803.3901 20463.9396 293.4178 15660.5494 20502.6122 296.8477 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 1806.9770 3280.1120 3421.8277 725.6437 -38.8879 -1335.9900 0.0000 7781.0809 4816.0114 20456.7748 294.1888 15640.7634 20487.9863 296.8491 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 1787.3738 3278.4399 3397.0759 691.5143 -39.2872 -1295.4926 0.0000 7787.9576 4916.4402 20524.0218 300.3235 15607.5816 20565.1849 296.4379 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 1791.0593 3335.9726 3419.3599 664.9914 -37.8178 -1331.3269 0.0000 7791.4350 4863.6015 20497.2749 297.0959 15633.6734 20538.4418 297.4313 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 1833.8012 3279.9854 3416.6323 699.9459 -36.8512 -1349.4547 0.0000 7788.5333 4916.3040 20548.8962 300.3152 15632.5922 20586.7266 298.5398 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: 1582.94, 0.012885/step Wall: 1594.32, 0.0129758/step, 1.36967 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 1860.1727 3347.6776 3426.8527 717.0053 -37.2197 -1332.6627 0.0000 7796.5410 4825.0748 20603.4417 294.7424 15778.3670 20641.3562 299.2371 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 1884.9664 3246.4699 3413.2441 702.7558 -37.6745 -1324.8983 0.0000 7793.2263 4921.7339 20599.8236 300.6469 15678.0897 20639.1833 299.9910 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 1822.8556 3354.7404 3400.3295 676.1422 -37.2263 -1347.1118 0.0000 7792.5319 4859.4437 20521.7052 296.8419 15662.2615 20563.5894 298.4256 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 1854.6125 3278.5829 3421.0535 731.0523 -38.5330 -1328.6917 0.0000 7782.4117 4958.8481 20659.3363 302.9140 15700.4882 20697.8302 300.0678 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 1778.7587 3344.3651 3405.7356 692.8867 -37.7633 -1332.1193 0.0000 7779.6669 4953.9424 20585.4728 302.6144 15631.5305 20624.3372 302.9350 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 1830.9372 3391.4052 3398.9549 686.3061 -36.9910 -1316.0933 0.0000 7780.0068 4841.5088 20576.0348 295.7463 15734.5260 20612.3720 300.3649 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 1842.1724 3384.8690 3392.5566 718.3524 -38.0250 -1364.0322 0.0000 7793.2165 4925.3494 20654.4591 300.8678 15729.1097 20693.6275 300.9974 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 1815.6824 3320.5813 3398.4774 694.7395 -38.5745 -1307.0972 0.0000 7796.3081 4972.1825 20652.2995 303.7286 15680.1170 20694.0228 302.4287 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 1842.2133 3327.8765 3414.6632 714.6043 -38.0703 -1328.3070 0.0000 7795.3257 4944.3981 20672.7036 302.0314 15728.3056 20712.9257 302.8788 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 1832.5672 3237.2523 3461.2670 692.3755 -37.3030 -1317.3528 0.0000 7792.6262 5007.3936 20668.8259 305.8795 15661.4323 20709.0557 303.8911 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: 1595.81, 0.0128699/step Wall: 1607.28, 0.012961/step, 1.3645 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 1790.2398 3334.6061 3433.1545 679.4483 -37.7897 -1359.3902 0.0000 7790.7816 4988.5149 20619.5654 304.7263 15631.0504 20659.5992 302.3729 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 1850.7088 3245.8605 3431.2125 736.4365 -37.7885 -1343.6215 0.0000 7784.0784 4980.7065 20647.5932 304.2493 15666.8867 20687.5931 302.6881 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 1839.1475 3229.0715 3441.6167 721.5405 -37.5164 -1352.3140 0.0000 7790.4438 4937.0641 20569.0537 301.5834 15631.9896 20606.4791 301.2877 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 1868.9663 3325.0002 3427.2867 716.4767 -36.5390 -1387.3957 0.0000 7784.2861 4927.2731 20625.3544 300.9853 15698.0813 20665.3743 300.0433 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 1822.4220 3300.6393 3466.6521 720.1583 -38.1245 -1289.9880 0.0000 7775.8641 4934.7380 20692.3613 301.4413 15757.6233 20734.2467 301.3356 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 1874.6657 3324.5191 3441.4612 727.9057 -37.7893 -1343.6315 0.0000 7782.2197 4879.4775 20648.8283 298.0656 15769.3507 20685.8774 303.0493 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 1802.6431 3258.1815 3442.4249 770.0841 -38.7465 -1332.6812 0.0000 7785.7835 4916.9314 20604.6207 300.3535 15687.6893 20645.8250 303.1669 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 1785.8721 3289.3808 3422.8204 725.0834 -38.3807 -1328.1472 0.0000 7791.4441 4896.6644 20544.7374 299.1155 15648.0729 20582.5680 299.1173 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 1853.2047 3310.2006 3449.3565 684.6124 -39.0117 -1338.6108 0.0000 7795.4365 4911.1640 20626.3523 300.0012 15715.1882 20663.9476 300.2624 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 1819.0110 3265.5346 3429.5142 720.7987 -37.2334 -1326.8254 0.0000 7787.5887 4906.3239 20564.7122 299.7056 15658.3883 20606.5585 299.1292 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: 1608.67, 0.0128593/step Wall: 1620.23, 0.0129505/step, 1.3598 hours remaining, 92.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 1854.8072 3256.6645 3420.1939 729.3926 -36.8735 -1353.8883 0.0000 7795.4758 4933.0403 20598.8125 301.3376 15665.7722 20641.4227 300.1095 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 1825.7787 3280.9155 3440.4428 727.6460 -38.1796 -1329.3814 0.0000 7793.3882 4860.9194 20561.5296 296.9320 15700.6102 20602.6413 298.3836 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 1806.0056 3349.9685 3403.6988 677.0908 -37.5902 -1305.8201 0.0000 7791.1369 4887.0097 20571.5001 298.5258 15684.4904 20614.8514 299.7078 LDB: ============= START OF LOAD BALANCING ============== 1624.19 LDB: ============== END OF LOAD BALANCING =============== 1624.19 LDB: =============== DONE WITH MIGRATION ================ 1624.19 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 1792.7145 3250.9887 3449.7796 725.3664 -38.9276 -1343.9527 0.0000 7785.3041 4861.2717 20482.5447 296.9535 15621.2730 20522.5623 298.1984 LDB: ============= START OF LOAD BALANCING ============== 1625.51 LDB: ============== END OF LOAD BALANCING =============== 1625.51 LDB: =============== DONE WITH MIGRATION ================ 1625.51 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 1801.3901 3284.7066 3460.4641 696.1428 -38.6282 -1335.3186 0.0000 7785.7279 4805.4141 20459.8989 293.5414 15654.4847 20499.9896 296.3089 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 1830.0244 3271.2084 3402.1424 741.4703 -38.5081 -1370.2549 0.0000 7789.6959 4836.7822 20462.5606 295.4576 15625.7784 20502.0433 296.6045 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 1828.5474 3242.3106 3435.6549 713.7952 -39.4431 -1311.0474 0.0000 7788.5056 4770.3651 20428.6885 291.4005 15658.3234 20466.6845 295.5404 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 1773.3775 3277.7931 3392.6192 703.7518 -37.8120 -1396.3358 0.0000 7791.0347 4945.5150 20449.9435 302.0996 15504.4285 20494.9311 295.9049 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 1767.4770 3324.8050 3416.6048 697.1592 -38.0632 -1361.3722 0.0000 7795.2576 4805.4963 20407.3645 293.5465 15601.8683 20444.7908 296.2353 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 1760.7101 3280.9648 3412.8342 727.8856 -38.9637 -1339.6012 0.0000 7802.1662 4845.2970 20451.2931 295.9777 15605.9961 20489.3477 295.8424 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: 1621.55, 0.012883/step Wall: 1633.2, 0.0129728/step, 1.35854 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 1864.5066 3308.1701 3428.0820 684.9538 -38.9123 -1359.6068 0.0000 7797.6517 4868.1953 20553.0403 297.3765 15684.8450 20591.3700 296.8505 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 1817.2219 3243.7585 3409.2983 728.0304 -37.9337 -1321.3072 0.0000 7789.2100 4900.2288 20528.5070 299.3332 15628.2782 20572.1617 298.6819 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 1799.2222 3329.1601 3412.6095 704.8897 -40.0254 -1366.4009 0.0000 7794.6645 4838.5399 20472.6596 295.5649 15634.1197 20513.5656 298.4948 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 1765.5869 3336.0197 3435.4371 722.6131 -39.8682 -1343.5377 0.0000 7793.1779 4866.4755 20535.9045 297.2714 15669.4289 20569.4021 297.3987 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 1813.4376 3305.7247 3406.7696 690.7343 -39.0760 -1304.3640 0.0000 7788.1987 4860.7951 20522.2200 296.9244 15661.4249 20560.9272 297.6738 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 1769.6774 3333.8437 3405.7240 691.7619 -39.1375 -1342.7335 0.0000 7793.0286 4848.9551 20461.1197 296.2012 15612.1646 20504.6841 297.0752 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 1753.8794 3294.0196 3387.1819 747.7082 -40.1580 -1372.8353 0.0000 7800.9450 4918.7050 20489.4458 300.4619 15570.7408 20530.1626 296.7764 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 1801.4193 3266.2504 3406.2122 727.5256 -39.0352 -1331.8150 0.0000 7789.7368 4867.5510 20487.8451 297.3371 15620.2940 20525.8647 297.1265 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 1798.7213 3265.3200 3440.9693 729.7339 -39.2399 -1316.9761 0.0000 7788.9123 4819.0481 20486.4889 294.3743 15667.4408 20522.8828 296.4650 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 1816.8863 3299.4834 3438.4363 695.9099 -39.0576 -1370.9379 0.0000 7795.0168 4873.9693 20509.7064 297.7292 15635.7371 20545.0895 298.0129 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: 1634.41, 0.0128626/step Wall: 1646.16, 0.0129533/step, 1.3529 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 1779.2003 3281.4237 3409.4331 731.8605 -39.1543 -1320.7609 0.0000 7791.9949 4894.9088 20528.9061 299.0083 15633.9974 20572.5046 298.5070 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 1823.4897 3299.8927 3433.1091 685.4963 -38.4604 -1325.3385 0.0000 7790.9799 4937.1185 20606.2873 301.5867 15669.1688 20641.8972 298.4230 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 1807.0421 3268.8169 3450.1442 699.1896 -38.0766 -1309.8873 0.0000 7790.8604 4955.1018 20623.1911 302.6852 15668.0893 20665.4299 300.9163 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 1758.7842 3302.4285 3473.1018 696.2625 -38.7461 -1285.2901 0.0000 7790.5377 4919.1627 20616.2411 300.4898 15697.0784 20659.6739 300.7352 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 1811.3975 3320.3851 3408.3137 692.7118 -39.4069 -1343.3949 0.0000 7795.2917 4929.9103 20575.2083 301.1464 15645.2980 20614.0977 300.4148 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 1806.9050 3276.3124 3457.9288 731.7282 -39.6730 -1333.9652 0.0000 7796.1580 4853.5777 20548.9719 296.4835 15695.3942 20592.7251 299.0625 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 1800.0668 3283.2205 3425.7982 699.7866 -38.2220 -1298.4901 0.0000 7787.8450 4861.8400 20521.8451 296.9882 15660.0050 20559.8205 298.2072 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 1831.0326 3258.3988 3436.3008 696.7597 -38.6573 -1371.2475 0.0000 7797.1442 4875.5286 20485.2599 297.8244 15609.7314 20526.5080 297.4141 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 1783.3048 3252.5510 3451.4244 711.3605 -39.2725 -1352.1114 0.0000 7793.9798 4796.8286 20398.0651 293.0170 15601.2366 20435.9650 294.9912 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 1778.6620 3194.3852 3411.7695 706.0934 -40.5417 -1255.0134 0.0000 7780.2682 4820.3584 20395.9817 294.4543 15575.6233 20436.0492 294.3985 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: 1647.27, 0.0128566/step Wall: 1659.1, 0.0129467/step, 1.34861 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 1776.7889 3332.5990 3441.3320 713.9544 -40.3009 -1349.1618 0.0000 7797.1281 4879.6075 20551.9471 298.0736 15672.3396 20595.1891 296.1686 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 1737.0441 3290.2380 3449.7568 686.1740 -39.7330 -1319.3651 0.0000 7793.1196 4891.9621 20489.1965 298.8283 15597.2344 20530.7142 299.9224 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 1750.3471 3340.1851 3432.4529 693.7006 -39.8732 -1319.9770 0.0000 7790.8968 4865.1805 20512.9129 297.1923 15647.7324 20552.4948 297.8764 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 1765.2935 3294.4835 3430.5983 698.4955 -38.5462 -1332.9865 0.0000 7797.5530 4864.1762 20479.0673 297.1310 15614.8911 20517.0519 295.9619 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 1830.3360 3236.6570 3412.2088 694.3022 -39.1668 -1370.5791 0.0000 7792.7419 4887.7749 20444.2750 298.5725 15556.5001 20482.8012 296.3116 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 1762.9673 3324.6147 3449.8985 695.5840 -40.3459 -1313.9718 0.0000 7791.5077 4957.0211 20627.2755 302.8024 15670.2544 20666.4498 299.0285 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 1792.9239 3363.1534 3467.5365 732.5396 -39.9270 -1308.5727 0.0000 7790.7507 4941.3039 20739.7083 301.8423 15798.4044 20783.6772 302.0961 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 1832.0731 3348.0976 3413.6516 711.8585 -40.0767 -1336.7695 0.0000 7794.8601 4911.1793 20634.8740 300.0022 15723.6947 20678.1066 302.9903 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 1813.0401 3344.7588 3455.0943 682.5999 -39.8357 -1352.8354 0.0000 7793.9144 4926.3877 20623.1240 300.9312 15696.7364 20662.0751 300.9188 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 1787.5030 3304.1894 3431.3142 698.8398 -40.4251 -1285.1656 0.0000 7791.7064 4900.1130 20588.0750 299.3262 15687.9620 20621.7448 301.4692 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: 1660.12, 0.0128554/step Wall: 1672.05, 0.0129472/step, 1.34507 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 1769.7273 3306.8732 3424.1947 742.0344 -40.8908 -1324.6353 0.0000 7785.6649 4886.8291 20549.7976 298.5147 15662.9684 20592.1372 298.9049 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 1729.7104 3365.5798 3419.3261 708.6173 -40.9097 -1357.4641 0.0000 7784.2480 4908.2516 20517.3593 299.8233 15609.1078 20553.1794 298.6937 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 1756.3558 3339.7456 3409.4698 712.3564 -40.1831 -1348.2261 0.0000 7782.6273 4939.3091 20551.4548 301.7205 15612.1457 20598.3094 298.4840 LDB: ============= START OF LOAD BALANCING ============== 1676.01 LDB: ============== END OF LOAD BALANCING =============== 1676.01 LDB: =============== DONE WITH MIGRATION ================ 1676.01 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 1778.9323 3277.6250 3460.6208 722.8851 -40.7396 -1332.9506 0.0000 7773.1370 4926.0195 20565.5294 300.9087 15639.5099 20605.9932 299.3069 LDB: ============= START OF LOAD BALANCING ============== 1677.33 LDB: ============== END OF LOAD BALANCING =============== 1677.33 LDB: =============== DONE WITH MIGRATION ================ 1677.33 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 1810.3172 3312.6196 3439.2644 688.7379 -40.5439 -1310.8150 0.0000 7776.4005 4871.1657 20547.1464 297.5579 15675.9807 20582.9712 298.2769 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 1768.4814 3310.8085 3446.7045 705.0271 -39.5966 -1319.6457 0.0000 7770.6496 4909.0347 20551.4636 299.8712 15642.4288 20596.2390 299.5059 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 1830.5670 3318.0365 3406.0458 729.7311 -40.1903 -1341.8616 0.0000 7775.3951 4844.0023 20521.7259 295.8986 15677.7236 20567.3211 299.0753 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 1812.9370 3349.0404 3432.9221 706.2121 -38.2135 -1329.0654 0.0000 7772.2410 4846.9817 20553.0553 296.0806 15706.0736 20593.7537 298.8452 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 1767.7299 3366.2328 3396.6125 696.1883 -38.7182 -1327.1979 0.0000 7773.7304 4839.5055 20474.0833 295.6239 15634.5778 20513.0515 298.5530 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 1784.2044 3322.8794 3375.7922 697.8200 -38.3943 -1311.0462 0.0000 7772.9754 4853.9937 20458.2246 296.5090 15604.2309 20494.9095 297.2362 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: 1673, 0.0128795/step Wall: 1685.03, 0.0129765/step, 1.34451 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 1818.4387 3312.7961 3407.7995 670.6014 -39.1697 -1333.3842 0.0000 7781.1631 4909.1881 20527.4329 299.8805 15618.2448 20567.2649 297.7394 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 1766.7158 3368.8644 3406.6445 692.6814 -38.7914 -1313.7394 0.0000 7781.9869 4871.6621 20536.0243 297.5882 15664.3622 20577.2212 298.1846 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 1840.9443 3299.9614 3426.7020 684.0679 -38.3916 -1307.4013 0.0000 7782.8340 4853.8847 20542.6015 296.5023 15688.7168 20580.0513 298.2146 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 1831.2090 3320.8302 3425.9644 711.8208 -39.5751 -1306.9488 0.0000 7789.0259 4891.8044 20624.1307 298.8186 15732.3263 20659.2685 300.3822 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 1772.9477 3405.3472 3405.8576 684.1064 -39.3455 -1299.9788 0.0000 7786.5722 4937.1109 20652.6176 301.5862 15715.5067 20694.7886 300.6669 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 1832.3841 3325.3650 3400.1898 698.7175 -39.5015 -1325.0277 0.0000 7788.0722 4997.1534 20677.3529 305.2539 15680.1995 20718.4960 302.1099 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 1831.4642 3372.7221 3423.9498 676.7431 -39.0817 -1296.3146 0.0000 7780.3697 4878.7594 20628.6119 298.0218 15749.8526 20666.6348 302.2847 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 1774.3425 3411.4430 3379.2013 678.2672 -39.6467 -1334.1390 0.0000 7778.8525 4993.0266 20641.3476 305.0019 15648.3209 20684.8335 303.0006 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 1804.9183 3384.1959 3418.7312 718.9776 -41.4273 -1350.3433 0.0000 7789.7376 4909.6446 20634.4347 299.9084 15724.7901 20672.4676 301.8719 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 1807.4042 3412.1681 3446.2569 699.8814 -40.4633 -1373.5322 0.0000 7792.8097 4894.1607 20638.6856 298.9626 15744.5250 20674.5183 301.9700 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: 1685.88, 0.012875/step Wall: 1697.99, 0.0129659/step, 1.3398 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 1837.5271 3353.2047 3429.0255 696.0509 -40.0921 -1307.7779 0.0000 7788.5519 4937.2899 20693.7800 301.5971 15756.4901 20731.6288 302.5354 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 1827.8368 3375.8554 3428.5811 703.9749 -39.6738 -1283.4825 0.0000 7782.0737 4896.0116 20691.1771 299.0756 15795.1655 20729.4326 303.1249 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 1807.6148 3324.5229 3410.3049 687.5405 -39.3910 -1334.5660 0.0000 7788.1286 5087.3787 20731.5333 310.7654 15644.1547 20777.2336 303.3889 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 1839.0873 3368.8911 3472.8909 731.3715 -39.0274 -1331.7019 0.0000 7784.9480 4895.1173 20721.5769 299.0210 15826.4596 20765.1669 303.4354 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 1812.0219 3386.8007 3397.9961 716.0696 -39.4402 -1306.2458 0.0000 7785.2444 4940.0228 20692.4694 301.7641 15752.4467 20732.9418 302.2807 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 1774.4653 3383.3890 3390.9057 675.0071 -39.0478 -1325.9002 0.0000 7780.8712 4966.6955 20606.3858 303.3934 15639.6903 20649.5248 302.5623 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 1793.3708 3333.4123 3439.7630 707.6620 -39.6760 -1357.1898 0.0000 7778.4996 4895.8898 20551.7318 299.0682 15655.8420 20594.0972 300.2837 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 1874.8742 3373.9805 3420.5815 675.9304 -39.9349 -1340.8667 0.0000 7771.7658 4842.0801 20578.4108 295.7812 15736.3307 20611.2006 298.2322 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 1808.4929 3306.8949 3441.7669 696.2691 -40.5406 -1345.9226 0.0000 7774.1293 4928.9265 20570.0164 301.0863 15641.0899 20608.9651 300.1780 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 1798.9671 3346.4406 3456.6630 705.9290 -40.9071 -1360.3342 0.0000 7776.0896 4899.0007 20581.8487 299.2582 15682.8479 20623.3344 299.6389 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: 1698.75, 0.0128743/step Wall: 1710.96, 0.0129654/step, 1.33616 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 1817.6064 3302.4989 3473.3432 740.1445 -40.3209 -1292.6149 0.0000 7770.2696 4919.0871 20690.0139 300.4852 15770.9267 20729.1424 302.2734 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 1840.5465 3323.5953 3454.9290 697.3443 -40.1920 -1319.8480 0.0000 7776.4337 4949.3049 20682.1136 302.3311 15732.8087 20721.4134 302.9480 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 1874.6819 3270.8149 3439.2460 688.2027 -40.1894 -1297.9353 0.0000 7777.4644 4875.1070 20587.3922 297.7987 15712.2852 20629.8966 301.9349 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 1827.0933 3286.3880 3417.4848 712.5389 -40.7672 -1337.3057 0.0000 7771.8336 4996.1710 20633.4366 305.1939 15637.2656 20671.1090 300.6131 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 1902.7160 3351.4478 3439.1024 691.2882 -40.5246 -1351.2336 0.0000 7781.7090 4891.9292 20666.4344 298.8263 15774.5052 20705.4349 301.4906 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 1825.0648 3360.5605 3449.6324 708.0186 -40.0672 -1366.8499 0.0000 7778.9098 4989.9112 20705.1802 304.8115 15715.2690 20746.4262 302.6467 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 1858.9004 3347.5577 3407.9706 684.2548 -39.5075 -1314.3892 0.0000 7776.4088 4963.8248 20685.0204 303.2180 15721.1956 20723.9901 303.5973 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 1785.9230 3333.5593 3443.7388 713.4135 -39.9859 -1316.7587 0.0000 7768.7957 4970.8692 20659.5549 303.6484 15688.6857 20700.8403 304.3974 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 1855.6735 3331.7851 3427.7337 712.1453 -40.3972 -1322.4954 0.0000 7763.8963 4889.3542 20617.6955 298.6690 15728.3413 20657.9682 302.2127 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 1795.5173 3300.6144 3414.1728 715.2194 -39.2128 -1310.3449 0.0000 7775.0357 4900.0659 20551.0679 299.3233 15651.0020 20596.1370 299.7709 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: 1711.61, 0.0128618/step Wall: 1723.91, 0.0129531/step, 1.3313 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 1781.1335 3311.8965 3431.5128 688.7603 -39.8173 -1334.7539 0.0000 7777.5875 4918.5609 20534.8803 300.4531 15616.3194 20574.4534 298.2641 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 1827.8347 3253.4186 3407.1319 696.4477 -39.1700 -1359.8065 0.0000 7786.3218 4963.4332 20535.6115 303.1941 15572.1783 20575.0924 297.8711 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 1784.8290 3250.3931 3445.1198 723.5985 -39.7527 -1285.2958 0.0000 7772.9504 4887.5101 20539.3523 298.5563 15651.8423 20581.8671 300.0530 LDB: ============= START OF LOAD BALANCING ============== 1727.87 LDB: ============== END OF LOAD BALANCING =============== 1727.87 LDB: =============== DONE WITH MIGRATION ================ 1727.87 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 1828.2013 3249.3311 3423.2266 676.0454 -38.8399 -1300.7119 0.0000 7770.3375 4935.7333 20543.3233 301.5021 15607.5900 20583.1687 300.0101 LDB: ============= START OF LOAD BALANCING ============== 1729.19 LDB: ============== END OF LOAD BALANCING =============== 1729.19 LDB: =============== DONE WITH MIGRATION ================ 1729.19 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 1805.8091 3311.7928 3422.0154 720.6946 -39.3257 -1295.0630 0.0000 7769.3641 4901.4146 20596.7018 299.4057 15695.2872 20631.4717 299.8516 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 1821.9869 3296.1902 3424.7966 677.1927 -39.8728 -1329.6642 0.0000 7783.0562 4948.3825 20582.0682 302.2747 15633.6857 20622.6950 300.4309 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 1784.2787 3337.1020 3430.9494 703.7418 -41.0527 -1282.7506 0.0000 7779.1380 4802.0578 20513.4643 293.3364 15711.4065 20554.5783 298.8673 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 1727.6713 3302.4246 3428.5278 722.1295 -40.5118 -1311.3603 0.0000 7778.7187 4947.5188 20555.1185 302.2220 15607.5997 20602.1253 297.0741 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 1768.2091 3291.9431 3437.8099 707.0550 -40.6352 -1286.7388 0.0000 7775.9118 4953.7526 20607.3075 302.6028 15653.5549 20646.7477 300.0049 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 1811.5770 3290.6956 3391.2759 703.9539 -40.5858 -1287.1677 0.0000 7767.6624 4853.5134 20490.9247 296.4796 15637.4113 20525.2681 299.6849 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: 1724.49, 0.0128779/step Wall: 1736.88, 0.0129694/step, 1.32936 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 1761.9481 3291.1428 3424.1650 670.4016 -40.9619 -1285.6465 0.0000 7767.0613 4842.2841 20430.3944 295.7937 15588.1102 20467.1878 295.6183 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 1782.0149 3239.4825 3406.9310 725.3626 -40.8683 -1315.7621 0.0000 7767.4345 4889.6864 20454.2815 298.6893 15564.5951 20495.6574 295.6107 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 1743.2093 3255.1633 3412.1933 703.2609 -40.7976 -1310.9479 0.0000 7774.8629 4901.6751 20438.6192 299.4216 15536.9440 20476.0568 297.3515 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 1768.9519 3310.2005 3400.6302 698.6598 -40.6691 -1364.0842 0.0000 7778.8520 4873.9561 20426.4971 297.7284 15552.5410 20469.9101 296.4038 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 1790.7165 3298.8094 3423.2702 675.5521 -40.9067 -1332.7708 0.0000 7773.0002 4894.2228 20481.8937 298.9664 15587.6709 20521.0424 296.2831 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 1787.9947 3277.4024 3400.6852 711.8161 -41.1156 -1309.6300 0.0000 7773.1984 4893.7829 20494.1341 298.9395 15600.3512 20535.3062 298.6114 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 1773.5995 3329.0668 3413.2766 722.6984 -41.0432 -1310.6864 0.0000 7769.8989 4836.2059 20493.0163 295.4224 15656.8105 20528.4479 298.0336 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 1756.9539 3274.9698 3434.6963 727.8720 -40.1623 -1299.3100 0.0000 7762.6074 4896.3744 20514.0016 299.0978 15617.6272 20552.4813 297.3707 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 1750.8825 3287.8636 3411.3030 693.5703 -40.3276 -1326.3277 0.0000 7769.3271 4909.8077 20456.0988 299.9184 15546.2912 20497.5580 299.0809 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 1784.0305 3311.0833 3400.4075 713.7825 -38.9167 -1331.1772 0.0000 7774.6701 4993.0364 20606.9165 305.0025 15613.8801 20646.6471 299.5110 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: 1737.35, 0.0128601/step Wall: 1749.83, 0.0129495/step, 1.32372 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 1831.2961 3313.1320 3387.6496 724.4922 -38.7568 -1315.7526 0.0000 7776.1443 4925.6629 20603.8676 300.8869 15678.2047 20641.0126 300.9613 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 1831.1599 3323.2553 3431.8179 703.8758 -39.0074 -1322.4363 0.0000 7778.8972 4809.5535 20517.1160 293.7943 15707.5625 20558.1977 299.0846 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 1794.5726 3302.0595 3448.1646 704.6915 -39.2651 -1320.8554 0.0000 7780.7250 4927.8982 20597.9910 301.0235 15670.0927 20633.4674 298.7764 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 1797.2776 3345.2979 3440.7629 711.3817 -37.8995 -1303.6405 0.0000 7782.3458 4899.1408 20634.6667 299.2668 15735.5259 20671.3012 301.0630 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 1809.9028 3316.3178 3422.6743 671.9304 -39.0796 -1321.8392 0.0000 7788.5437 4968.2648 20616.7151 303.4893 15648.4503 20656.1154 300.4340 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 1762.8958 3322.5711 3418.2880 727.6381 -39.6138 -1355.3927 0.0000 7791.1420 4965.9800 20593.5085 303.3497 15627.5285 20631.0587 301.3651 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 1848.8852 3302.5951 3412.5007 735.7974 -39.1188 -1361.4053 0.0000 7783.4388 4891.0857 20573.7787 298.7747 15682.6930 20613.6342 302.0692 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 1811.1136 3343.6375 3390.2373 690.8111 -40.3782 -1323.6291 0.0000 7776.6703 4898.2734 20546.7358 299.2138 15648.4624 20585.7137 300.5016 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 1818.9346 3376.8432 3406.8426 714.0691 -40.4484 -1366.9779 0.0000 7777.0323 4854.6446 20540.9400 296.5487 15686.2954 20580.7923 300.0734 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 1848.9983 3287.8015 3408.2096 702.0988 -38.8298 -1277.7600 0.0000 7776.4882 4838.7586 20545.7651 295.5783 15707.0065 20583.5072 298.9872 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: 1750.19, 0.0128381/step Wall: 1762.76, 0.0129291/step, 1.31805 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 1798.5117 3325.0106 3400.5847 685.1165 -38.9720 -1293.2980 0.0000 7769.6802 4855.4185 20502.0522 296.5960 15646.6337 20541.3685 298.3363 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 1818.3709 3315.9091 3392.8479 697.2216 -38.4494 -1326.5562 0.0000 7776.7224 4899.6461 20535.7124 299.2977 15636.0664 20580.1483 298.5266 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 1821.0491 3322.3533 3405.4114 719.5540 -38.3641 -1308.1349 0.0000 7775.3021 4832.7138 20529.8846 295.2091 15697.1708 20561.1166 299.0622 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 1757.1036 3308.5896 3416.5573 687.3343 -39.3672 -1315.9593 0.0000 7777.8565 4946.3889 20538.5037 302.1530 15592.1148 20570.3984 298.5645 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 1834.4725 3298.6445 3402.3062 741.4329 -40.7703 -1328.4859 0.0000 7774.4948 4885.8711 20567.9658 298.4562 15682.0947 20608.9869 298.9109 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 1811.2342 3308.6690 3389.9765 689.8233 -39.2549 -1320.8817 0.0000 7771.2171 4881.4999 20492.2834 298.1892 15610.7835 20535.0302 300.5278 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 1733.0579 3366.4678 3430.7972 706.1879 -39.8334 -1326.9500 0.0000 7774.8088 4840.9167 20485.4528 295.7101 15644.5361 20527.9233 297.5607 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 1802.7074 3300.1246 3379.3045 713.7293 -39.6745 -1339.1836 0.0000 7770.0433 4954.3613 20541.4123 302.6400 15587.0510 20585.7406 297.2312 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 1746.0662 3289.1687 3444.9098 716.1078 -38.9048 -1288.5227 0.0000 7767.2182 4921.1890 20557.2323 300.6136 15636.0433 20600.1303 300.0609 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 1847.9087 3283.3291 3425.6122 731.6114 -40.7588 -1382.5532 0.0000 7774.3672 4951.4522 20590.9688 302.4623 15639.5166 20632.4189 299.8295 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: 1763.02, 0.0128274/step Wall: 1775.68, 0.0129162/step, 1.31315 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 1818.4068 3263.8170 3449.2740 694.4881 -40.7256 -1315.6614 0.0000 7769.2121 4949.5325 20588.3435 302.3450 15638.8110 20630.2326 301.9622 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 1819.0866 3299.1946 3439.1154 697.3988 -39.8472 -1338.0336 0.0000 7778.5393 4799.5123 20454.9661 293.1809 15655.4538 20492.8925 299.2704 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 1792.6834 3276.9179 3409.3766 737.5548 -40.9062 -1311.7841 0.0000 7775.3189 4862.7456 20501.9069 297.0436 15639.1613 20540.9054 296.2832 LDB: ============= START OF LOAD BALANCING ============== 1779.63 LDB: ============== END OF LOAD BALANCING =============== 1779.63 LDB: =============== DONE WITH MIGRATION ================ 1779.63 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 1845.8657 3338.8990 3396.9374 698.4998 -39.9544 -1358.1504 0.0000 7778.9352 4942.2422 20603.2744 301.8997 15661.0322 20647.2351 300.1904 LDB: ============= START OF LOAD BALANCING ============== 1780.95 LDB: ============== END OF LOAD BALANCING =============== 1780.95 LDB: =============== DONE WITH MIGRATION ================ 1780.95 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 1840.3020 3265.0317 3441.8917 720.9492 -39.8983 -1356.1494 0.0000 7772.9956 4924.7668 20569.8894 300.8322 15645.1226 20607.4519 299.7805 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 1768.6964 3351.8661 3436.2234 699.2931 -37.8708 -1306.7894 0.0000 7766.6659 4949.7984 20627.8831 302.3612 15678.0847 20665.8700 301.3543 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 1820.4333 3312.7912 3411.2453 707.9522 -37.8214 -1328.7116 0.0000 7771.1140 4964.8091 20621.8121 303.2782 15657.0030 20663.9210 303.3742 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 1819.6532 3313.1202 3415.7881 719.9454 -38.8656 -1330.1386 0.0000 7769.9433 4928.9947 20598.4407 301.0904 15669.4460 20638.2553 301.0217 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 1854.1123 3357.1990 3394.9867 729.9589 -38.6860 -1319.1995 0.0000 7766.3080 4858.3938 20603.0732 296.7777 15744.6794 20639.1832 301.7275 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 1855.1175 3361.6810 3408.3250 709.4734 -38.4338 -1315.0877 0.0000 7768.2514 4790.3770 20539.7036 292.6229 15749.3266 20578.1832 300.1895 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: 1775.9, 0.0128806/step Wall: 1788.65, 0.0129691/step, 1.31493 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 1831.9663 3279.7608 3441.4945 719.8688 -37.9257 -1317.2225 0.0000 7774.2554 4925.5015 20617.6990 300.8770 15692.1975 20656.3806 299.2963 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 1839.4766 3286.7024 3452.4643 731.3817 -39.1442 -1369.3515 0.0000 7779.0458 4946.7200 20627.2950 302.1732 15680.5751 20665.2930 302.6676 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 1794.1212 3299.3460 3465.3751 722.6174 -38.7355 -1333.3381 0.0000 7773.7012 4896.9987 20580.0860 299.1359 15683.0873 20623.7400 301.1018 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 1800.4104 3354.1927 3436.6949 678.1175 -37.8895 -1334.7196 0.0000 7773.2153 4905.7749 20575.7966 299.6720 15670.0217 20609.3663 300.2874 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 1776.0531 3383.0330 3405.9370 698.4452 -37.8857 -1359.2440 0.0000 7769.6226 4865.7359 20501.6972 297.2262 15635.9613 20545.4695 299.6909 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 1840.5815 3226.4797 3415.9975 716.8795 -38.1352 -1346.1481 0.0000 7768.0598 4853.6012 20437.3159 296.4850 15583.7147 20473.2081 296.9999 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 1791.9937 3348.8866 3401.4908 695.1805 -38.9622 -1308.5844 0.0000 7765.1166 4820.9407 20476.0625 294.4899 15655.1218 20517.3427 295.3604 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 1851.3724 3240.8168 3421.3288 712.3589 -37.6802 -1363.2680 0.0000 7765.4947 4810.1920 20400.6154 293.8333 15590.4234 20437.7062 296.2296 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 1794.3715 3294.1013 3398.8688 704.7612 -38.4698 -1325.9767 0.0000 7760.1880 4857.1651 20445.0094 296.7027 15587.8443 20488.0402 295.0528 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 1805.7423 3270.8040 3411.7379 683.9991 -39.8511 -1360.9432 0.0000 7771.3524 4867.1780 20410.0193 297.3143 15542.8413 20448.7087 295.7562 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: 1788.77, 0.0128696/step Wall: 1801.61, 0.0129599/step, 1.31039 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 1770.7458 3269.7987 3427.8807 715.3304 -38.8659 -1298.4579 0.0000 7774.3191 4782.5817 20403.3326 292.1467 15620.7508 20443.7850 295.3386 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 1815.9968 3279.5666 3451.8631 673.6970 -37.6176 -1343.3978 0.0000 7775.1089 4839.8067 20455.0235 295.6423 15615.2169 20494.5720 295.4794 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 1761.9691 3348.6656 3455.9952 679.1369 -38.6498 -1319.4349 0.0000 7769.1691 4808.4537 20465.3050 293.7271 15656.8513 20504.1164 296.9166 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 1823.3119 3269.6594 3456.8857 711.8984 -37.5088 -1302.6655 0.0000 7766.2091 4847.3721 20535.1623 296.1045 15687.7902 20573.3776 298.1884 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 1766.6217 3303.8407 3446.6880 705.6678 -38.2594 -1317.6174 0.0000 7764.0345 4862.4893 20493.4652 297.0279 15630.9759 20533.3237 297.7588 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 1753.0706 3383.1592 3420.9351 669.5011 -38.0814 -1321.8749 0.0000 7767.4394 4905.8546 20540.0038 299.6769 15634.1491 20584.7667 298.2231 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 1839.0704 3252.1403 3398.4329 743.5611 -38.5619 -1351.7618 0.0000 7777.8652 4880.1384 20500.8847 298.1060 15620.7463 20544.6229 298.8131 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 1795.4884 3304.3876 3426.8824 705.1893 -37.6463 -1350.5368 0.0000 7773.1803 4973.6662 20590.6110 303.8192 15616.9448 20627.1755 299.3321 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 1809.7081 3343.2487 3409.1223 683.2316 -38.6224 -1310.3579 0.0000 7768.3045 4884.3744 20549.0093 298.3648 15664.6349 20588.5421 300.0681 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 1823.3937 3261.4781 3404.4517 721.2031 -38.3956 -1286.2768 0.0000 7765.5674 4876.9153 20528.3370 297.9091 15651.4216 20567.8490 298.3735 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: 1801.61, 0.0128421/step Wall: 1814.54, 0.0129313/step, 1.3039 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 1814.3030 3359.2732 3395.8766 703.3912 -38.7098 -1323.2587 0.0000 7774.9080 4810.2403 20496.0238 293.8362 15685.7835 20531.0045 296.8888 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 1766.6456 3291.8520 3387.2573 723.7241 -38.1975 -1298.8463 0.0000 7778.3231 4899.8885 20510.6470 299.3125 15610.7585 20552.8053 296.3534 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 1772.3390 3366.0203 3390.1734 698.0681 -38.9588 -1330.2347 0.0000 7782.5600 4928.0199 20567.9871 301.0309 15639.9672 20611.4514 298.0287 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 1811.3048 3371.1560 3402.2573 671.2378 -39.9213 -1342.9683 0.0000 7782.3815 4905.5239 20560.9717 299.6567 15655.4478 20605.7681 300.2144 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 1784.2215 3379.0140 3418.1688 713.6322 -40.4221 -1368.5003 0.0000 7783.8619 4945.1232 20615.0992 302.0757 15669.9760 20656.1371 301.1677 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 1822.6673 3284.5077 3368.0788 732.8092 -40.1428 -1368.1698 0.0000 7785.5505 4935.1003 20520.4012 301.4634 15585.3009 20563.1763 299.6870 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 1824.5694 3265.2173 3391.7226 701.6159 -39.9822 -1344.7605 0.0000 7789.7955 4951.3479 20539.5258 302.4559 15588.1779 20578.9718 299.3105 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 1808.1829 3251.6352 3376.1808 703.0334 -38.8381 -1338.1719 0.0000 7798.7003 4926.5836 20487.3060 300.9431 15560.7225 20533.1341 298.0279 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 1818.5014 3299.2668 3395.4146 705.9754 -38.7114 -1291.9527 0.0000 7792.5413 4794.9999 20476.0352 292.9053 15681.0354 20512.3958 296.1026 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 1759.7504 3360.3210 3379.7660 694.2017 -39.2501 -1339.0805 0.0000 7791.0422 4878.9737 20485.7243 298.0349 15606.7506 20523.6254 296.5283 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: 1814.45, 0.0128377/step Wall: 1827.46, 0.0129266/step, 1.29984 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 1816.4859 3275.2860 3406.6969 726.3557 -39.5687 -1307.7469 0.0000 7791.6258 4921.0659 20590.2005 300.6061 15669.1347 20627.1552 297.8560 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 1815.9546 3289.0846 3426.9534 721.7366 -38.8167 -1263.2411 0.0000 7794.0513 4853.4197 20599.1424 296.4739 15745.7227 20638.0526 299.6521 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 1803.2116 3334.9419 3465.4706 691.1958 -39.2043 -1316.7840 0.0000 7785.3586 4814.6641 20538.8542 294.1065 15724.1901 20579.0507 300.1282 LDB: ============= START OF LOAD BALANCING ============== 1831.42 LDB: ============== END OF LOAD BALANCING =============== 1831.42 LDB: =============== DONE WITH MIGRATION ================ 1831.42 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 1805.3008 3246.2781 3427.3397 671.0118 -38.7967 -1276.1768 0.0000 7772.5436 4984.3183 20591.8187 304.4699 15607.5004 20630.0680 299.3866 LDB: ============= START OF LOAD BALANCING ============== 1832.73 LDB: ============== END OF LOAD BALANCING =============== 1832.73 LDB: =============== DONE WITH MIGRATION ================ 1832.73 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 1729.8010 3277.8528 3453.1991 714.4178 -38.0467 -1326.3123 0.0000 7780.6433 4994.8581 20586.4131 305.1137 15591.5550 20631.4857 301.0437 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 1748.5465 3273.0673 3481.1485 692.0529 -37.6736 -1334.1250 0.0000 7785.7054 4915.3208 20524.0428 300.2552 15608.7220 20564.0741 298.7687 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 1811.3639 3240.8972 3452.6462 726.3145 -38.8311 -1298.7374 0.0000 7780.4278 4866.8681 20540.9493 297.2954 15674.0812 20584.2458 298.2795 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 1781.9380 3325.5485 3397.1264 667.8363 -39.1877 -1315.6860 0.0000 7790.2372 4910.7018 20518.5145 299.9730 15607.8128 20558.3137 298.5753 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 1814.6027 3315.7287 3409.4400 698.1630 -39.1419 -1342.9773 0.0000 7803.3416 4862.5546 20521.7114 297.0319 15659.1568 20561.3066 298.3280 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 1814.2440 3339.0892 3436.6887 696.3440 -39.0795 -1287.6728 0.0000 7789.1673 4779.2441 20528.0250 291.9428 15748.7809 20568.0784 298.3049 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: 1827.3, 0.0128526/step Wall: 1840.41, 0.0129422/step, 1.29782 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 1816.2721 3283.2279 3425.9183 702.7192 -39.2954 -1298.7383 0.0000 7784.2187 4918.2705 20592.5930 300.4353 15674.3225 20629.0340 298.5959 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 1854.9062 3229.5087 3395.8947 737.0201 -39.2908 -1333.3615 0.0000 7777.4453 4923.4608 20545.5834 300.7524 15622.1226 20584.9524 300.1607 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 1799.1121 3240.9235 3428.5869 677.9062 -39.4918 -1268.4295 0.0000 7772.9319 4937.0924 20548.6317 301.5851 15611.5393 20587.4505 299.7039 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 1762.1448 3319.3546 3431.3081 696.1244 -39.1938 -1300.7448 0.0000 7768.1794 4856.1901 20493.3628 296.6431 15637.1727 20537.0658 300.0893 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 1826.8445 3239.3802 3411.1196 700.0122 -38.5053 -1350.4558 0.0000 7782.9717 4964.1656 20535.5326 303.2389 15571.3670 20579.0278 299.0025 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 1788.2315 3284.4045 3424.6432 751.0897 -37.1819 -1255.4994 0.0000 7783.0265 4853.4645 20592.1785 296.4766 15738.7140 20627.9088 299.9107 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 1838.4028 3267.4563 3440.2412 720.9900 -38.8958 -1363.5885 0.0000 7790.2360 4898.9113 20553.7533 299.2528 15654.8420 20596.2224 300.4455 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 1748.2403 3291.1535 3396.3482 700.4298 -38.9873 -1313.7218 0.0000 7785.8374 4966.0087 20535.3087 303.3515 15569.3000 20581.2300 298.8618 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 1771.8173 3286.2014 3399.0645 716.1972 -39.1587 -1304.4236 0.0000 7782.4867 4916.4985 20528.6834 300.3271 15612.1848 20568.3680 299.0302 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 1781.8711 3296.6016 3417.7567 691.0548 -39.1127 -1312.1533 0.0000 7790.1993 4892.8269 20519.0444 298.8811 15626.2175 20556.1291 298.6834 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: 1840.16, 0.0128572/step Wall: 1853.35, 0.0129469/step, 1.29469 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 1785.9830 3189.4707 3421.1350 721.9664 -40.0947 -1284.7409 0.0000 7793.9027 4913.3264 20500.9486 300.1333 15587.6223 20542.2265 299.0194 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 1836.7215 3322.1822 3401.2078 715.7880 -39.0391 -1316.4491 0.0000 7779.1560 4823.1444 20522.7115 294.6245 15699.5671 20559.1095 297.2019 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 1769.9347 3274.3104 3424.6412 702.8616 -38.7970 -1316.7786 0.0000 7777.5448 4929.9957 20523.7129 301.1516 15593.7172 20566.6855 296.8782 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 1807.1254 3295.3729 3447.0022 702.3213 -38.8792 -1339.7663 0.0000 7780.6445 4872.3531 20526.1740 297.6304 15653.8209 20564.6503 298.6067 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 1850.3688 3291.9391 3423.4204 721.4328 -39.1535 -1324.0342 0.0000 7780.2316 4900.3667 20604.5718 299.3417 15704.2051 20641.9621 298.3043 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 1872.5550 3282.2763 3463.0685 718.7125 -39.9447 -1321.7770 0.0000 7780.8875 4894.4029 20650.1810 298.9774 15755.7781 20685.1488 302.1256 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 1845.4927 3300.8778 3440.2402 686.3652 -39.6277 -1321.1463 0.0000 7786.8674 4896.5536 20595.6229 299.1087 15699.0693 20634.9485 302.2860 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 1843.8258 3291.7694 3431.2405 709.2256 -39.1491 -1334.6242 0.0000 7780.5090 4831.3695 20514.1665 295.1269 15682.7970 20550.2527 298.1153 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 1765.8490 3212.6758 3402.5669 728.1291 -38.9933 -1297.8808 0.0000 7768.3229 4887.0198 20427.6895 298.5264 15540.6697 20469.1165 296.3934 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 1795.0478 3240.4929 3396.4587 726.3082 -39.4743 -1300.8207 0.0000 7775.0626 4889.1944 20482.2697 298.6592 15593.0752 20522.0622 296.0867 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: 1853.01, 0.012857/step Wall: 1866.3, 0.0129459/step, 1.29099 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 1827.6685 3309.3116 3393.0550 718.4806 -40.4996 -1354.1688 0.0000 7786.8096 4870.2750 20510.9319 297.5035 15640.6569 20548.3014 296.3697 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 1772.3188 3231.7078 3416.5661 719.2136 -39.6326 -1271.6332 0.0000 7778.1935 4792.1021 20398.8362 292.7283 15606.7341 20438.3161 296.5014 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 1800.7872 3335.2040 3385.4971 693.1918 -38.9771 -1382.5415 0.0000 7785.6866 4817.7010 20396.5491 294.2920 15578.8482 20440.8125 294.8369 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 1784.0252 3224.9937 3399.2558 713.6312 -39.5171 -1307.7379 0.0000 7776.2907 4872.7238 20423.6653 297.6531 15550.9415 20462.9621 295.5861 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 1748.2271 3341.4800 3421.7894 730.9643 -40.1872 -1333.9594 0.0000 7775.8166 4847.7454 20491.8763 296.1273 15644.1309 20532.6892 296.4236 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 1784.3067 3199.8837 3426.9091 736.4207 -39.3277 -1287.3450 0.0000 7771.1112 4971.8372 20563.7958 303.7075 15591.9587 20606.0511 298.8455 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 1778.4063 3321.2923 3417.4141 725.7425 -39.4472 -1338.7291 0.0000 7775.7308 4938.7678 20579.1775 301.6874 15640.4098 20615.2564 300.0045 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 1779.4824 3301.9480 3420.2696 701.1291 -39.0071 -1299.6356 0.0000 7779.0449 4938.1437 20581.3749 301.6493 15643.2312 20619.8209 300.7700 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 1806.5211 3257.1049 3443.9045 724.9193 -39.3808 -1313.9147 0.0000 7782.8479 4923.7249 20585.7270 300.7685 15662.0022 20626.7499 300.1777 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 1838.1858 3309.6360 3394.3727 721.7768 -39.6101 -1305.3665 0.0000 7780.4973 4889.3953 20588.8873 298.6715 15699.4920 20621.8879 301.0911 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: 1865.88, 0.0128628/step Wall: 1879.25, 0.0129514/step, 1.28794 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 1784.6462 3283.7389 3421.9138 740.0882 -39.3230 -1325.2564 0.0000 7781.3001 4953.3800 20600.4877 302.5800 15647.1077 20638.8862 301.2926 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 1863.4812 3330.3627 3442.9917 692.0968 -38.7647 -1358.5382 0.0000 7791.0426 4936.6549 20659.3270 301.5584 15722.6721 20701.8185 300.7322 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 1772.4682 3283.7801 3401.4236 702.4373 -38.4694 -1305.3459 0.0000 7785.5790 5015.9624 20617.8353 306.4029 15601.8729 20658.6560 300.6513 LDB: ============= START OF LOAD BALANCING ============== 1883.21 LDB: ============== END OF LOAD BALANCING =============== 1883.21 LDB: =============== DONE WITH MIGRATION ================ 1883.21 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 1857.4258 3292.7728 3426.0682 708.6294 -38.9964 -1332.0609 0.0000 7781.4867 4932.5742 20627.8998 301.3091 15695.3256 20670.3101 302.7401 LDB: ============= START OF LOAD BALANCING ============== 1884.53 LDB: ============== END OF LOAD BALANCING =============== 1884.53 LDB: =============== DONE WITH MIGRATION ================ 1884.53 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 1847.0044 3251.7586 3448.0218 700.4600 -38.7108 -1314.7004 0.0000 7780.9526 4876.1539 20550.9400 297.8626 15674.7862 20593.2973 301.0555 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 1797.2745 3351.9816 3471.9059 728.0326 -39.7792 -1370.0092 0.0000 7788.6091 4855.0359 20583.0511 296.5726 15728.0153 20624.7253 299.3660 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 1822.0858 3266.4756 3426.6248 724.5115 -39.7995 -1307.6700 0.0000 7776.0483 4873.2416 20541.5182 297.6847 15668.2766 20579.8977 300.2284 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 1816.7568 3271.0181 3380.9666 730.1997 -40.3757 -1320.3281 0.0000 7772.9100 4862.7667 20473.9140 297.0449 15611.1473 20518.8326 299.7349 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 1816.4268 3317.1373 3391.9662 665.1363 -38.4683 -1315.2636 0.0000 7769.6087 4876.6278 20483.1712 297.8916 15606.5434 20525.2695 297.8886 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 1792.5527 3326.8790 3452.4621 689.0278 -39.0100 -1368.9555 0.0000 7773.5878 4858.0438 20484.5875 296.7564 15626.5438 20526.6216 297.7785 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: 1878.79, 0.0129139/step Wall: 1892.25, 0.0130033/step, 1.28949 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 1796.0682 3236.2600 3412.5101 746.2815 -37.8155 -1320.9960 0.0000 7777.2480 4853.6360 20463.1924 296.4871 15609.5564 20502.5403 297.1588 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 1865.2401 3274.7092 3406.8769 706.3298 -38.6351 -1389.3163 0.0000 7779.7324 4873.0421 20477.9790 297.6725 15604.9369 20520.8655 297.4726 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 1748.7109 3275.4013 3402.2378 712.3745 -38.0129 -1369.0802 0.0000 7776.6560 4968.7132 20477.0006 303.5167 15508.2874 20516.9187 296.1300 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 1867.5929 3268.7379 3434.6949 726.2757 -37.6091 -1366.4429 0.0000 7769.0406 4902.0505 20564.3404 299.4445 15662.2899 20602.3528 300.0224 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 1819.1984 3324.4115 3411.7540 682.0639 -35.8386 -1335.5487 0.0000 7773.1138 4889.3412 20528.4955 298.6682 15639.1542 20563.8491 298.7260 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 1805.7672 3301.8043 3410.6732 711.6376 -36.0286 -1338.4416 0.0000 7771.9618 4877.5792 20504.9530 297.9497 15627.3738 20544.4408 298.5380 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 1822.7872 3332.1511 3419.8727 698.7408 -36.0692 -1316.1209 0.0000 7772.7086 4877.0646 20571.1349 297.9183 15694.0703 20610.9898 299.4822 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 1864.9431 3346.3168 3421.7434 708.5961 -36.9888 -1333.9459 0.0000 7782.9686 4917.7114 20671.3447 300.4012 15753.6332 20711.8367 299.9156 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 1812.5564 3290.4106 3414.9712 713.0883 -37.3059 -1340.2359 0.0000 7786.3715 4953.1659 20593.0220 302.5669 15639.8562 20637.0450 303.1133 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 1791.7869 3285.7172 3443.2155 715.4550 -37.4690 -1326.6370 0.0000 7782.5690 4971.3909 20626.0286 303.6802 15654.6377 20661.1838 299.4731 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: 1891.68, 0.0128876/step Wall: 1905.23, 0.0129767/step, 1.28325 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 1802.7334 3358.0608 3430.6109 691.6205 -38.3244 -1336.4885 0.0000 7780.9331 4962.7426 20651.8885 303.1519 15689.1458 20698.6132 302.6815 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 1810.4966 3295.3713 3419.0806 728.1065 -39.1155 -1307.1667 0.0000 7776.6393 4933.2434 20616.6556 301.3500 15683.4122 20656.9726 301.8104 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 1857.3333 3277.8377 3421.3977 712.4769 -39.3574 -1366.0074 0.0000 7781.3792 4949.2585 20594.3185 302.3283 15645.0600 20636.0659 301.4494 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 1823.8609 3361.8125 3364.0171 713.5579 -40.1237 -1319.7980 0.0000 7783.6077 4821.6224 20508.5570 294.5315 15686.9345 20545.9103 298.9685 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 1849.6979 3349.4788 3402.4184 707.0367 -40.6277 -1338.9442 0.0000 7776.7211 4859.4969 20565.2779 296.8451 15705.7811 20599.3542 299.0641 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 1758.7661 3365.6719 3375.1082 696.2864 -39.2407 -1331.4063 0.0000 7776.1363 4934.2768 20535.5988 301.4131 15601.3220 20573.9929 299.7323 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 1818.1161 3317.7367 3408.5382 702.3554 -39.4033 -1365.4614 0.0000 7786.4456 4864.9841 20493.3115 297.1803 15628.3274 20538.0060 297.7097 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 1821.0121 3288.5509 3426.3191 723.7367 -39.4822 -1356.0135 0.0000 7780.0725 4863.1179 20507.3135 297.0663 15644.1956 20546.6217 296.9484 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 1846.8752 3254.7908 3430.2283 736.7647 -38.3509 -1341.0067 0.0000 7779.4619 4911.7622 20580.5255 300.0378 15668.7633 20617.2777 300.6046 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 1796.4273 3273.8687 3445.2471 679.6620 -38.6981 -1304.4643 0.0000 7777.3040 4888.5042 20517.8508 298.6170 15629.3467 20559.8788 299.3481 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: 1904.57, 0.012888/step Wall: 1918.21, 0.0129824/step, 1.28021 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 1857.1260 3324.2002 3428.0942 708.6394 -39.6394 -1383.9456 0.0000 7790.1846 4869.7674 20554.4268 297.4725 15684.6594 20590.4449 299.0472 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 1844.6463 3283.8502 3429.7772 697.7375 -39.0483 -1344.6549 0.0000 7776.9440 4887.4039 20536.6559 298.5498 15649.2520 20576.7795 299.2692 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 1840.0090 3355.2618 3432.8750 700.0844 -38.1639 -1382.0422 0.0000 7775.0858 4838.1729 20521.2827 295.5425 15683.1099 20561.2260 298.1225 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 1848.1815 3294.3623 3446.4402 711.3076 -38.9137 -1382.7667 0.0000 7776.1080 4856.2923 20511.0115 296.6494 15654.7192 20551.1313 299.0496 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 1812.1547 3296.6632 3424.4569 721.9771 -38.6997 -1347.0068 0.0000 7783.4992 4899.9920 20553.0367 299.3188 15653.0448 20589.5883 300.9470 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 1831.5576 3266.7276 3431.6526 739.3821 -38.4034 -1366.6662 0.0000 7783.4966 4863.9239 20511.6708 297.1155 15647.7470 20549.6908 299.4010 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 1814.9150 3216.7726 3458.2101 725.9185 -38.7498 -1327.5782 0.0000 7768.4112 4913.7265 20531.6258 300.1578 15617.8993 20573.6780 297.9567 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 1829.3584 3342.7126 3453.2684 697.0969 -39.2292 -1333.3494 0.0000 7768.7036 4817.2541 20535.8153 294.2647 15718.5613 20572.9437 299.7149 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 1822.0308 3332.0768 3423.7854 693.1287 -39.4066 -1363.5094 0.0000 7766.3124 4912.3956 20546.8136 300.0765 15634.4180 20587.4442 299.1659 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 1820.5578 3265.2050 3405.4507 723.4044 -38.5590 -1338.6897 0.0000 7765.9144 4964.0473 20567.3310 303.2316 15603.2836 20605.6289 300.6773 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: 1917.49, 0.0129227/step Wall: 1931.23, 0.0130136/step, 1.27967 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 1852.1197 3214.2161 3422.8898 706.7706 -38.1177 -1323.9865 0.0000 7773.7422 4922.5349 20530.1690 300.6958 15607.6342 20569.5516 300.1246 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 1804.5974 3291.0767 3438.6729 709.9364 -38.2619 -1371.6714 0.0000 7781.9274 4949.5880 20565.8655 302.3484 15616.2775 20607.4787 300.1939 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 1758.7922 3249.5829 3435.4007 719.1840 -38.4524 -1279.4848 0.0000 7777.4647 4909.9582 20532.4454 299.9276 15622.4873 20570.0596 298.7920 LDB: ============= START OF LOAD BALANCING ============== 1935.2 LDB: ============== END OF LOAD BALANCING =============== 1935.2 LDB: =============== DONE WITH MIGRATION ================ 1935.2 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 1812.3179 3371.6635 3416.1582 690.3416 -38.1091 -1343.2791 0.0000 7777.7323 4894.9316 20581.7570 299.0097 15686.8254 20622.9533 300.3224 LDB: ============= START OF LOAD BALANCING ============== 1936.52 LDB: ============== END OF LOAD BALANCING =============== 1936.52 LDB: =============== DONE WITH MIGRATION ================ 1936.52 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 1810.7291 3385.0979 3410.3404 702.4480 -39.1383 -1300.9723 0.0000 7778.3967 4850.9862 20597.8877 296.3252 15746.9015 20636.5001 300.7130 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 1786.8365 3293.1699 3435.5826 718.0739 -39.8160 -1358.0973 0.0000 7793.3830 4980.6199 20609.7525 304.2440 15629.1326 20646.6278 300.8952 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 1857.2096 3310.9976 3413.3015 685.0312 -39.2123 -1321.2698 0.0000 7784.7577 4920.6186 20611.4341 300.5788 15690.8155 20654.6642 300.8118 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 1875.6256 3318.9907 3427.0368 689.4097 -39.5038 -1332.3926 0.0000 7782.7569 4888.0451 20609.9683 298.5890 15721.9232 20646.9814 301.6955 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 1863.7104 3346.6371 3417.0936 700.2497 -38.9766 -1346.8072 0.0000 7780.6320 4876.5464 20599.0854 297.8866 15722.5389 20639.4549 300.1739 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 1826.8359 3287.0501 3421.3503 719.6108 -39.0080 -1357.5022 0.0000 7777.6901 4956.3694 20592.3965 302.7626 15636.0270 20633.2637 301.0557 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: 1930.4, 0.0129124/step Wall: 1944.23, 0.0130004/step, 1.27476 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 1821.3962 3318.6003 3403.5471 708.9501 -39.7038 -1305.5604 0.0000 7768.2801 4865.0232 20540.5328 297.1827 15675.5096 20583.7764 300.0216 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 1805.1627 3285.6101 3420.7224 710.0871 -40.0607 -1311.1878 0.0000 7768.8099 4835.1349 20474.2786 295.3570 15639.1437 20513.1434 297.1958 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 1836.5949 3250.1050 3416.0877 698.3828 -39.4650 -1332.2520 0.0000 7766.8837 4850.2939 20446.6309 296.2829 15596.3371 20493.3039 297.2528 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 1768.3976 3294.4980 3452.7084 696.8459 -39.8314 -1298.5286 0.0000 7769.8264 4876.1099 20520.0262 297.8599 15643.9163 20560.1557 297.7849 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 1807.4220 3340.7001 3450.5792 712.3868 -39.5743 -1367.5340 0.0000 7783.7725 4909.6001 20597.3524 299.9057 15687.7523 20634.4616 299.5980 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 1835.2635 3370.4479 3454.0984 702.5474 -40.5973 -1370.0949 0.0000 7784.8343 4905.9421 20642.4413 299.6822 15736.4993 20685.1761 300.4180 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 1841.0444 3269.9498 3426.0744 757.3294 -40.2485 -1358.9921 0.0000 7779.9485 4951.3961 20626.5021 302.4588 15675.1060 20671.1948 301.9380 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 1839.6727 3306.4237 3424.1596 711.0030 -39.4682 -1333.5749 0.0000 7777.6176 4981.5790 20667.4126 304.3026 15685.8335 20703.7799 303.0136 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 1819.2465 3307.7728 3434.2373 701.5591 -39.3841 -1331.9590 0.0000 7776.0170 4912.0865 20579.5761 300.0576 15667.4896 20617.8827 301.8058 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 1791.2096 3246.0476 3466.1560 711.4642 -40.1078 -1377.9750 0.0000 7779.6139 4930.1620 20506.5705 301.1617 15576.4085 20547.6705 299.5429 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: 1943.33, 0.0129324/step Wall: 1957.25, 0.0130221/step, 1.27327 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 1784.2443 3249.6939 3438.3999 689.6746 -40.3918 -1348.9088 0.0000 7770.2059 4925.9972 20468.9152 300.9073 15542.9180 20512.0976 297.6991 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 1760.5869 3263.9373 3446.8022 716.2906 -40.2649 -1323.3593 0.0000 7771.7381 4887.4371 20483.1679 298.5519 15595.7308 20524.2385 298.2187 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 1843.7026 3324.3588 3445.0892 719.6546 -39.3264 -1389.3225 0.0000 7772.7601 4841.8213 20518.7376 295.7654 15676.9164 20558.3862 298.7776 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 1794.3929 3313.2807 3448.8477 681.2178 -40.1434 -1310.1725 0.0000 7771.6427 4880.3911 20539.4571 298.1214 15659.0660 20579.7768 298.1168 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 1805.6769 3399.1813 3425.3816 730.0667 -40.2246 -1416.3334 0.0000 7784.4300 4859.0373 20547.2159 296.8170 15688.1786 20588.0526 300.3116 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 1791.0996 3288.9639 3419.7951 740.4157 -39.4616 -1322.0932 0.0000 7782.2596 4879.0612 20540.0403 298.0402 15660.9791 20582.2239 299.6129 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 1810.0890 3307.1556 3427.5777 707.5210 -38.8038 -1324.3225 0.0000 7784.4481 4869.9646 20543.6297 297.4845 15673.6650 20581.8050 297.9605 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 1777.1303 3364.4057 3400.5395 716.2038 -38.6715 -1339.2923 0.0000 7786.3885 4891.4576 20558.1616 298.7975 15666.7041 20595.3044 298.4551 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 1830.2059 3320.5221 3417.5436 706.0966 -38.5319 -1335.7322 0.0000 7784.2319 4896.9265 20581.2624 299.1315 15684.3359 20621.5302 300.1385 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 1782.5347 3310.4174 3434.9295 721.9308 -39.4733 -1372.3721 0.0000 7782.1465 4951.2023 20571.3159 302.4470 15620.1135 20613.8713 300.5422 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: 1956.27, 0.0129339/step Wall: 1970.27, 0.0130226/step, 1.26971 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 1776.5901 3329.4069 3427.7597 714.7933 -39.1435 -1333.3556 0.0000 7785.7748 4874.8382 20536.6639 297.7822 15661.8257 20577.4855 299.0533 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 1807.0967 3317.8984 3406.2330 720.5465 -39.8129 -1382.9064 0.0000 7793.2929 4932.6326 20554.9809 301.3127 15622.3483 20597.0911 298.4940 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 1764.9846 3398.0547 3434.6372 668.3597 -39.5972 -1361.3231 0.0000 7786.9918 4899.5066 20551.6142 299.2891 15652.1076 20593.5011 300.3769 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 1767.6617 3320.9511 3462.6941 728.7449 -39.7825 -1323.9347 0.0000 7774.2277 4820.2261 20510.7885 294.4462 15690.5624 20551.0948 299.5385 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 1769.0705 3297.7258 3429.9140 694.9132 -39.9501 -1363.0955 0.0000 7782.9072 4883.2809 20454.7659 298.2980 15571.4850 20496.0994 297.6944 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 1818.9142 3284.5993 3400.9640 752.8984 -39.3014 -1351.9104 0.0000 7781.6278 4898.8120 20546.6039 299.2467 15647.7919 20585.0816 298.5003 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 1812.3334 3314.2030 3439.0041 707.9332 -39.1124 -1374.1307 0.0000 7780.9616 4950.3201 20591.5123 302.3931 15641.1922 20633.2730 301.3076 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 1814.1796 3311.6011 3413.6973 688.2129 -38.5645 -1326.7064 0.0000 7779.7520 4911.7790 20553.9511 300.0388 15642.1721 20599.6521 300.4242 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 1800.1715 3273.1598 3382.5140 719.5480 -38.5863 -1325.8864 0.0000 7779.7940 4955.6071 20546.3216 302.7161 15590.7146 20586.2676 299.3820 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 1720.5564 3317.4731 3445.3184 692.0726 -38.6587 -1348.0220 0.0000 7793.0365 4897.2844 20479.0606 299.1534 15581.7762 20522.4684 297.9745 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: 1969.18, 0.0129096/step Wall: 1983.27, 0.0129963/step, 1.26353 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 1788.0191 3260.7502 3447.1792 707.8994 -37.7357 -1346.1740 0.0000 7796.0503 4838.1124 20454.1007 295.5388 15615.9884 20493.7129 296.3876 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 1798.0384 3315.3711 3420.3302 675.4044 -38.5187 -1342.6577 0.0000 7798.6153 4824.9906 20451.5737 294.7373 15626.5831 20489.6624 296.6130 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 1772.9721 3305.6619 3426.7134 691.4073 -38.2059 -1329.4037 0.0000 7790.5930 4858.4378 20478.1759 296.7804 15619.7381 20518.0945 297.8439 LDB: ============= START OF LOAD BALANCING ============== 1987.23 LDB: ============== END OF LOAD BALANCING =============== 1987.23 LDB: =============== DONE WITH MIGRATION ================ 1987.23 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 1773.0046 3257.0260 3425.7489 723.1952 -38.4454 -1329.1136 0.0000 7794.7481 4930.2859 20536.4498 301.1693 15606.1639 20577.9516 298.2960 LDB: ============= START OF LOAD BALANCING ============== 1988.54 LDB: ============== END OF LOAD BALANCING =============== 1988.54 LDB: =============== DONE WITH MIGRATION ================ 1988.54 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 1758.1247 3347.0332 3450.9908 695.8453 -38.9404 -1360.8783 0.0000 7801.0296 4898.6619 20551.8668 299.2375 15653.2049 20591.4450 299.2802 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 1773.9908 3331.1744 3428.4337 714.1438 -37.7679 -1308.0930 0.0000 7791.6491 4861.3008 20554.8316 296.9553 15693.5308 20593.6627 298.5769 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 1852.6921 3348.9144 3441.9342 689.5048 -37.5118 -1349.1774 0.0000 7787.7566 4816.0208 20550.1338 294.1894 15734.1130 20592.5331 299.8019 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 1800.0974 3348.2189 3437.2864 724.6849 -38.2557 -1391.2177 0.0000 7787.1105 4858.9148 20526.8395 296.8096 15667.9247 20564.7664 299.3355 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 1789.1600 3253.6528 3450.1519 685.8280 -38.3363 -1344.6387 0.0000 7776.5887 4895.6588 20468.0651 299.0541 15572.4063 20510.0302 298.7860 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 1760.1087 3368.8322 3443.6993 692.2189 -37.3141 -1344.5828 0.0000 7775.1847 4849.2315 20507.3784 296.2180 15658.1469 20548.5130 297.8345 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: 1982.08, 0.0128991/step Wall: 1996.25, 0.0129848/step, 1.2588 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 1801.9654 3386.5663 3443.8058 716.1742 -37.3936 -1369.2100 0.0000 7776.9623 4947.0998 20665.9702 302.1964 15718.8704 20709.4752 301.0212 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 1813.2718 3283.6917 3465.0104 695.4791 -38.8313 -1333.7447 0.0000 7782.2816 4984.7684 20651.9270 304.4974 15667.1586 20696.9420 302.7775 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 1815.2718 3266.8668 3420.5224 707.1248 -39.2257 -1332.4964 0.0000 7779.4850 4984.8416 20602.3903 304.5019 15617.5488 20638.7514 302.3870 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 1773.9879 3330.2723 3404.2328 688.6146 -38.7068 -1294.9358 0.0000 7787.7822 4862.3440 20513.5913 297.0190 15651.2473 20551.3291 300.1153 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 1789.6729 3311.3666 3428.3597 725.1720 -39.1609 -1348.9857 0.0000 7783.6926 4908.6120 20558.7291 299.8453 15650.1172 20601.9659 299.7452 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 1796.1943 3311.7282 3451.5333 702.1862 -39.2463 -1376.1074 0.0000 7780.2064 4955.3445 20581.8392 302.7000 15626.4947 20621.9990 299.8355 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 1755.0891 3311.5140 3419.6935 688.5603 -37.4297 -1325.2975 0.0000 7774.6136 4961.0696 20547.8129 303.0497 15586.7432 20587.3605 300.3072 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 1822.0492 3304.8450 3442.7146 730.3526 -38.3022 -1383.9869 0.0000 7782.5879 4879.6250 20539.8852 298.0747 15660.2602 20581.5711 299.7763 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 1850.7234 3294.3771 3412.7063 701.2577 -38.1327 -1354.4564 0.0000 7796.0944 4921.6908 20584.2607 300.6443 15662.5698 20620.3572 299.2264 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 1775.2700 3297.8699 3437.0296 727.5407 -38.2820 -1342.1067 0.0000 7789.0745 4933.9352 20580.3314 301.3922 15646.3962 20623.1138 300.3263 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: 1994.98, 0.0129033/step Wall: 2009.24, 0.0129878/step, 1.25549 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 1817.4265 3263.9725 3430.0793 737.7416 -39.1201 -1375.5090 0.0000 7785.2148 4993.6156 20613.4211 305.0378 15619.8056 20651.3762 301.0369 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 1861.3090 3348.6566 3436.5652 687.5520 -38.2682 -1333.9922 0.0000 7778.0870 4823.3480 20563.2573 294.6369 15739.9093 20599.2987 299.9097 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 1799.3100 3346.9489 3442.2310 694.4373 -37.4319 -1344.2778 0.0000 7784.1192 4863.7452 20549.0818 297.1046 15685.3366 20584.4557 298.1764 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 1755.0039 3254.4246 3450.9016 698.3054 -37.2659 -1319.9072 0.0000 7784.1046 4877.5409 20463.1080 297.9473 15585.5671 20499.3787 297.9983 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 1710.5902 3375.6584 3447.1942 703.7006 -38.7963 -1326.5091 0.0000 7784.2537 4850.8475 20506.9392 296.3168 15656.0917 20550.5244 296.1266 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 1756.1381 3378.1574 3418.2616 673.9818 -38.1775 -1361.4584 0.0000 7786.1433 4881.6480 20494.6943 298.1982 15613.0463 20531.1180 297.4071 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 1767.7730 3352.8261 3398.4860 684.4131 -38.8514 -1341.6044 0.0000 7781.3712 4886.5029 20490.9165 298.4948 15604.4136 20537.3514 297.7379 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 1850.0887 3227.8975 3413.1844 730.8413 -37.9218 -1412.6705 0.0000 7789.0757 4884.6540 20445.1492 298.3819 15560.4952 20483.3528 297.2236 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 1802.0711 3236.5164 3398.2041 719.9216 -38.0585 -1336.4318 0.0000 7788.1163 4880.6233 20450.9626 298.1356 15570.3392 20489.0889 296.3114 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 1779.1205 3308.3685 3442.4574 701.2430 -37.7834 -1387.4835 0.0000 7786.7426 4846.9309 20439.5960 296.0775 15592.6651 20479.9680 296.7877 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: 2007.88, 0.0128978/step Wall: 2022.23, 0.0129859/step, 1.2517 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 1791.5730 3315.8687 3454.0741 709.8552 -37.9881 -1372.5263 0.0000 7784.3359 4763.5137 20408.7062 290.9819 15645.1925 20450.3327 295.1988 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 1776.2616 3324.6695 3426.8966 703.0438 -38.0280 -1362.3805 0.0000 7779.1011 4807.7274 20417.2916 293.6828 15609.5642 20459.4834 294.4507 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 1738.1543 3292.0081 3463.0830 724.7484 -38.5083 -1355.6373 0.0000 7782.1551 4871.5406 20477.5439 297.5808 15606.0032 20514.9948 297.9011 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 1803.8994 3183.5710 3460.6125 717.9097 -39.2738 -1320.8991 0.0000 7786.3370 4921.6858 20513.8425 300.6440 15592.1567 20550.9344 297.6382 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 1743.9171 3331.9750 3461.3428 718.6845 -38.3716 -1345.8916 0.0000 7784.7895 4848.7120 20505.1578 296.1863 15656.4459 20539.9888 297.2053 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 1756.6838 3259.6106 3442.1151 660.0961 -38.4010 -1285.8348 0.0000 7781.5830 4834.0007 20409.8534 295.2877 15575.8527 20451.0811 297.0295 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 1745.8149 3239.0871 3439.5836 698.8332 -37.8894 -1322.6361 0.0000 7778.8232 4819.6948 20361.3114 294.4138 15541.6165 20397.4540 293.1571 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 1726.5385 3269.8292 3422.6127 736.8348 -37.8144 -1379.9631 0.0000 7774.3553 4886.0661 20398.4590 298.4681 15512.3929 20441.3151 293.8454 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 1731.0522 3273.7871 3401.9748 698.2153 -37.6764 -1355.6264 0.0000 7774.6437 4947.6451 20434.0156 302.2297 15486.3704 20474.0385 295.7657 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 1756.0547 3322.9831 3442.4989 668.2141 -37.3311 -1297.4745 0.0000 7783.4096 4790.2895 20428.6443 292.6175 15638.3548 20470.1217 296.8634 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: 2020.76, 0.0128804/step Wall: 2035.19, 0.0129682/step, 1.24638 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 1853.8643 3278.6555 3433.2140 716.3399 -38.2137 -1309.0161 0.0000 7776.2706 4776.4411 20487.5557 291.7716 15711.1146 20527.3485 296.8710 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 1750.7365 3206.0711 3437.7323 726.2081 -39.3241 -1327.4362 0.0000 7780.6411 4936.2870 20470.9159 301.5359 15534.6289 20508.2436 296.4886 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 1772.2770 3319.0464 3424.6883 701.4408 -39.3629 -1321.6681 0.0000 7778.7958 4861.4080 20496.6253 296.9619 15635.2173 20534.7163 297.5708 LDB: ============= START OF LOAD BALANCING ============== 2039.17 LDB: ============== END OF LOAD BALANCING =============== 2039.17 LDB: =============== DONE WITH MIGRATION ================ 2039.17 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 1826.9906 3272.4081 3409.6598 732.8140 -39.7780 -1367.2370 0.0000 7779.6685 4884.0381 20498.5642 298.3442 15614.5261 20541.3784 297.0541 LDB: ============= START OF LOAD BALANCING ============== 2040.49 LDB: ============== END OF LOAD BALANCING =============== 2040.49 LDB: =============== DONE WITH MIGRATION ================ 2040.49 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 1818.6821 3291.3735 3435.9080 720.5572 -39.2120 -1326.0120 0.0000 7770.0051 4807.2157 20478.5177 293.6515 15671.3020 20515.0134 296.5785 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 1830.5520 3273.6265 3415.7192 707.3460 -38.5419 -1350.2340 0.0000 7773.0031 4839.3487 20450.8196 295.6144 15611.4709 20487.7501 298.1775 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 1821.0832 3323.8127 3399.9897 693.5653 -38.6023 -1373.2066 0.0000 7775.4967 4873.6061 20475.7449 297.7070 15602.1388 20517.2220 296.3723 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 1797.5587 3236.0823 3436.9100 701.0764 -39.7112 -1326.7229 0.0000 7768.3098 4854.6227 20428.1259 296.5474 15573.5032 20466.8471 296.4128 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 1798.6218 3306.8129 3432.1795 706.2604 -38.8202 -1349.9949 0.0000 7771.6719 4918.8505 20545.5820 300.4708 15626.7315 20586.3362 296.7075 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 1803.8172 3267.3495 3431.5828 724.5818 -38.0067 -1375.0271 0.0000 7782.9995 4895.1366 20492.4336 299.0222 15597.2970 20534.7812 298.5045 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: 2033.69, 0.0129285/step Wall: 2048.21, 0.0130143/step, 1.2472 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 1780.7929 3279.8875 3447.2286 704.2770 -38.4547 -1366.2951 0.0000 7782.0660 4917.5564 20507.0586 300.3917 15589.5022 20545.4635 297.9683 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 1818.0335 3264.7517 3412.0750 702.9717 -39.3492 -1335.6035 0.0000 7790.1792 4854.8533 20467.9118 296.5615 15613.0585 20506.1568 296.5216 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 1779.1885 3252.7690 3428.0179 731.2230 -38.8878 -1373.1524 0.0000 7782.5834 4899.5982 20461.3398 299.2947 15561.7416 20504.9900 296.5537 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 1841.8375 3254.5036 3407.0445 701.0369 -37.1861 -1313.2416 0.0000 7783.1102 4821.1365 20458.2415 294.5019 15637.1050 20500.0993 295.9586 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 1770.0658 3316.5994 3429.1360 706.8631 -38.4397 -1350.2162 0.0000 7774.7112 4980.6513 20589.3711 304.2459 15608.7198 20630.4510 298.5608 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 1786.2726 3315.5621 3398.8339 718.4294 -37.8388 -1340.2347 0.0000 7775.4195 4915.5176 20531.9616 300.2672 15616.4441 20572.1225 299.0479 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 1826.9617 3315.6158 3430.8457 664.6601 -38.8063 -1345.8040 0.0000 7772.6186 4892.3405 20518.4321 298.8514 15626.0916 20562.6332 298.0262 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 1820.9764 3300.6463 3404.8553 752.6829 -37.1306 -1365.9658 0.0000 7769.3086 4931.0275 20576.4006 301.2146 15645.3731 20613.0179 299.0092 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 1838.5090 3289.0004 3420.5260 715.1295 -37.6432 -1300.9672 0.0000 7771.8860 4936.2497 20632.6902 301.5336 15696.4405 20675.7493 300.9367 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 1813.8993 3341.3941 3422.6049 700.1097 -38.0683 -1344.0916 0.0000 7775.7765 4994.4702 20666.0947 305.0900 15671.6246 20709.2866 302.0316 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: 2046.57, 0.0128832/step Wall: 2061.18, 0.0129677/step, 1.23913 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 1897.6365 3301.5155 3470.4364 713.9352 -38.3202 -1316.1455 0.0000 7778.5463 4819.9471 20627.5513 294.4292 15807.6043 20666.2473 301.2329 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 1870.8229 3344.1553 3417.0818 714.3741 -38.9477 -1355.2806 0.0000 7778.8519 4900.6557 20631.7134 299.3593 15731.0577 20675.3873 302.1316 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 1851.4375 3241.5902 3459.1815 744.2325 -39.7652 -1312.6957 0.0000 7771.9788 4849.3333 20565.2930 296.2243 15715.9596 20610.1639 301.1076 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 1844.2227 3278.2673 3454.0118 755.3914 -39.0324 -1357.7241 0.0000 7775.2102 4842.9349 20553.2817 295.8334 15710.3468 20591.0485 298.8661 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 1822.3723 3348.8777 3436.6852 717.4849 -38.6260 -1307.6400 0.0000 7769.3730 4891.6477 20640.1748 298.8091 15748.5271 20679.4726 300.8776 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 1848.3765 3341.3948 3451.7582 714.9253 -39.4638 -1334.1984 0.0000 7769.6831 4909.5457 20662.0214 299.9024 15752.4757 20706.4777 301.2989 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 1864.2395 3254.3822 3444.2062 729.5647 -38.4687 -1335.6378 0.0000 7767.6942 4932.1696 20618.1499 301.2844 15685.9803 20658.2199 302.3660 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 1844.8769 3229.8428 3471.8437 764.2714 -38.3635 -1307.7516 0.0000 7762.5483 4967.1008 20694.3687 303.4182 15727.2679 20732.6057 301.1120 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 1837.1175 3281.2925 3491.8841 743.6767 -37.8625 -1314.3833 0.0000 7756.4889 4930.8374 20689.0513 301.2030 15758.2140 20727.4438 303.1020 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 1804.5547 3237.9857 3462.7145 725.2887 -37.3687 -1307.6004 0.0000 7759.7634 5039.6694 20685.0073 307.8511 15645.3379 20725.1206 302.9458 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: 2059.46, 0.0128941/step Wall: 2074.15, 0.0129789/step, 1.2366 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 1877.0059 3257.9884 3446.7393 750.8569 -37.3355 -1294.3184 0.0000 7760.5041 4945.1792 20706.6200 302.0791 15761.4408 20743.1985 303.0033 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 1876.4250 3310.5061 3480.7715 717.8135 -37.7498 -1344.4940 0.0000 7765.9871 4932.4081 20701.6676 301.2989 15769.2595 20744.1865 302.5631 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 1844.7696 3327.1641 3436.3125 754.0979 -38.2688 -1336.2450 0.0000 7767.1945 4916.3556 20671.3803 300.3184 15755.0248 20715.9920 302.5355 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 1868.7465 3298.7967 3445.2017 731.8449 -38.0456 -1341.3700 0.0000 7776.5473 4912.8595 20654.5810 300.1048 15741.7216 20700.5144 301.7344 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 1855.9884 3351.0456 3407.3959 719.3163 -37.7863 -1364.7498 0.0000 7785.4755 4952.5626 20669.2482 302.5301 15716.6856 20708.9282 302.0199 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 1865.0316 3349.7399 3426.9608 718.7579 -38.4212 -1351.8761 0.0000 7781.4555 4919.1389 20670.7873 300.4884 15751.6484 20713.3777 302.1921 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 1878.2897 3301.6149 3445.9437 706.6286 -37.2899 -1344.2610 0.0000 7779.8067 4937.6148 20668.3475 301.6170 15730.7327 20707.3370 302.4157 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 1838.2644 3313.9656 3443.0950 729.5402 -37.4111 -1336.9533 0.0000 7775.7264 4953.7879 20680.0151 302.6049 15726.2272 20725.5637 303.4740 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 1834.1829 3284.1606 3448.9187 716.1240 -38.1546 -1358.6495 0.0000 7774.7627 4960.1120 20621.4566 302.9912 15661.3446 20662.1792 303.3963 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 1807.9797 3370.5735 3424.5006 688.4482 -39.8443 -1363.7947 0.0000 7782.7232 4976.6993 20647.2855 304.0045 15670.5862 20686.3032 301.8578 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: 2072.35, 0.0128866/step Wall: 2087.13, 0.0129712/step, 1.23226 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 1814.9311 3278.1376 3432.5184 709.8060 -39.2520 -1314.5123 0.0000 7775.4497 4962.7791 20619.8576 303.1542 15657.0785 20663.9198 301.7928 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 1818.8943 3323.0260 3429.1514 699.1392 -38.9622 -1352.7491 0.0000 7778.1133 4941.2577 20597.8706 301.8395 15656.6130 20635.7464 301.9618 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 1803.2740 3307.5341 3460.9109 732.0493 -39.2569 -1369.0912 0.0000 7780.9782 4928.1973 20604.5957 301.0417 15676.3983 20644.1018 299.7601 LDB: ============= START OF LOAD BALANCING ============== 2091.09 LDB: ============== END OF LOAD BALANCING =============== 2091.09 LDB: =============== DONE WITH MIGRATION ================ 2091.09 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 1873.1113 3333.1220 3398.9323 718.7471 -38.5637 -1375.8849 0.0000 7784.6236 4953.3693 20647.4569 302.5794 15694.0877 20689.5155 301.2369 LDB: ============= START OF LOAD BALANCING ============== 2092.41 LDB: ============== END OF LOAD BALANCING =============== 2092.41 LDB: =============== DONE WITH MIGRATION ================ 2092.41 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 1831.9002 3257.1895 3445.5970 731.3611 -39.5247 -1379.0786 0.0000 7786.4628 4999.1364 20633.0437 305.3751 15633.9072 20672.7444 301.7508 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 1767.9726 3200.7941 3452.0593 747.1359 -38.3513 -1300.4027 0.0000 7784.7424 4928.7148 20542.6652 301.0733 15613.9504 20585.6444 301.4335 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 1823.5431 3369.3025 3388.6359 688.6896 -38.0231 -1333.3586 0.0000 7776.6558 4826.3988 20501.8441 294.8233 15675.4453 20537.3599 298.6374 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 1808.6039 3302.9794 3394.3510 730.8482 -37.6710 -1343.7612 0.0000 7782.6909 4965.2339 20603.2752 303.3041 15638.0413 20643.8473 299.5424 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 1830.1804 3286.5259 3454.1926 699.4674 -37.7106 -1305.5622 0.0000 7784.9959 4883.1525 20595.2418 298.2901 15712.0894 20631.6712 299.9337 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 1845.6051 3299.3903 3465.0576 734.1317 -38.8228 -1352.7485 0.0000 7787.7162 4876.3171 20616.6468 297.8726 15740.3297 20657.6069 300.9343 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: 2085.27, 0.0129198/step Wall: 2100.13, 0.0130014/step, 1.23152 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 1834.5495 3293.4671 3452.2768 749.4656 -38.5890 -1322.2668 0.0000 7783.3359 4882.1045 20634.3437 298.2261 15752.2392 20671.0471 301.5333 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 1841.6926 3292.2799 3422.2563 689.8720 -38.4291 -1316.6151 0.0000 7786.1372 4948.8749 20626.0686 302.3048 15677.1937 20665.9238 301.5601 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 1791.2188 3300.1894 3451.1331 703.5894 -39.6707 -1327.5383 0.0000 7779.5132 4963.2559 20621.6907 303.1833 15658.4348 20656.2120 301.1518 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 1831.1568 3296.6461 3420.1303 701.8323 -39.3545 -1314.2127 0.0000 7776.5663 4923.8563 20596.6208 300.7766 15672.7644 20635.4396 301.4677 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 1844.3086 3302.8671 3447.9997 736.7691 -39.4653 -1401.1460 0.0000 7781.5205 4845.5608 20518.4146 295.9938 15672.8538 20553.8009 300.4155 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 1830.3595 3223.7515 3387.2422 715.2687 -40.5727 -1327.7706 0.0000 7779.8442 4924.8774 20493.0002 300.8389 15568.1228 20535.2158 298.7132 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 1779.3575 3308.2569 3448.4954 720.0255 -39.8974 -1321.4132 0.0000 7781.2318 4821.5374 20497.5938 294.5263 15676.0564 20532.6792 298.8965 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 1847.1375 3281.1792 3443.5713 677.7386 -40.0843 -1350.2763 0.0000 7785.5563 4821.6822 20466.5045 294.5352 15644.8223 20500.7350 296.9265 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 1760.0587 3298.0344 3436.9778 693.3323 -39.8688 -1368.9826 0.0000 7786.2552 4855.1733 20420.9803 296.5810 15565.8070 20460.4942 296.0370 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 1800.9854 3208.3394 3407.6255 752.0278 -39.4433 -1368.5973 0.0000 7776.7462 4818.0912 20355.7749 294.3158 15537.6837 20399.0509 294.5960 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: 2098.17, 0.0129009/step Wall: 2113.1, 0.0129776/step, 1.22566 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 1796.5958 3287.5788 3405.3682 693.2244 -39.8595 -1335.6373 0.0000 7763.4331 4841.8896 20412.5931 295.7696 15570.7034 20453.3675 294.8536 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 1761.7563 3343.8996 3400.3760 701.3805 -39.5223 -1322.1559 0.0000 7763.7645 4859.7917 20469.2905 296.8631 15609.4988 20510.5101 296.5587 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 1770.1690 3313.7495 3416.0959 721.9622 -39.2308 -1321.9753 0.0000 7769.9376 4837.1881 20467.8961 295.4824 15630.7080 20510.4942 297.8079 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 1851.4644 3259.0090 3452.2787 714.6055 -39.7662 -1369.8175 0.0000 7774.5799 4831.3153 20473.6691 295.1236 15642.3538 20512.8594 297.3903 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 1865.0342 3266.9837 3443.9250 722.8030 -39.7765 -1334.7560 0.0000 7765.3571 4849.7475 20539.3180 296.2496 15689.5705 20584.0122 296.9420 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 1785.1921 3293.5585 3449.0570 708.4317 -39.5501 -1302.2238 0.0000 7764.7981 4904.1324 20563.3958 299.5717 15659.2634 20602.0866 299.4483 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 1777.7950 3294.6118 3441.8682 704.0062 -40.5817 -1372.9851 0.0000 7771.7896 4945.7704 20522.2745 302.1152 15576.5041 20567.8768 298.4100 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 1814.4950 3222.0449 3449.8643 739.0216 -40.2151 -1343.4582 0.0000 7763.8600 4884.3671 20489.9797 298.3643 15605.6125 20524.0811 298.2903 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 1803.0145 3311.4934 3407.4459 722.6093 -41.0136 -1315.5500 0.0000 7764.9828 4893.7459 20546.7282 298.9372 15652.9823 20578.3462 297.6141 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 1805.5172 3305.5081 3377.2790 723.8529 -39.8480 -1315.0541 0.0000 7768.1294 4888.8686 20514.2532 298.6393 15625.3845 20552.3695 298.6294 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: 2111.08, 0.0129095/step Wall: 2126.09, 0.0129872/step, 1.22296 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 1853.0697 3199.5001 3447.6837 733.9386 -39.1667 -1320.5476 0.0000 7769.7572 4892.6890 20536.9240 298.8727 15644.2350 20574.1981 299.8245 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 1848.1966 3296.1302 3413.7494 694.5277 -38.7242 -1325.1684 0.0000 7771.3193 4885.3195 20545.3501 298.4225 15660.0306 20583.4061 299.8585 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 1783.9377 3310.1403 3389.9004 732.9723 -38.4676 -1374.6954 0.0000 7782.6452 4937.3932 20523.8262 301.6035 15586.4330 20565.3414 299.9275 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 1771.9361 3264.2376 3412.5332 700.3264 -39.3992 -1331.5242 0.0000 7781.6960 4913.0041 20472.8100 300.1136 15559.8059 20511.6676 297.3612 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 1819.1025 3391.4701 3433.0155 678.6650 -39.7219 -1400.3121 0.0000 7786.2116 4841.0533 20509.4839 295.7185 15668.4306 20550.7622 298.4094 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 1805.6576 3249.2627 3418.4946 722.9023 -39.3284 -1382.7050 0.0000 7788.3208 4894.2162 20456.8208 298.9660 15562.6046 20496.7351 297.7819 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 1757.4781 3317.8373 3419.2771 689.6444 -39.8292 -1374.0266 0.0000 7783.8478 4934.7799 20489.0089 301.4438 15554.2290 20531.2205 296.9638 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 1798.8510 3277.3013 3460.3271 717.5438 -40.4535 -1300.7478 0.0000 7782.5760 4889.1433 20584.5412 298.6561 15695.3979 20622.4368 300.2594 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 1841.2387 3345.1992 3454.0266 729.3561 -39.1625 -1322.8315 0.0000 7787.0553 4860.9543 20655.8362 296.9341 15794.8819 20694.6990 301.2438 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 1872.3576 3240.3928 3448.2146 757.0422 -39.0268 -1402.7139 0.0000 7796.8566 4925.5982 20598.7213 300.8830 15673.1231 20633.1768 300.7485 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: 2124.02, 0.01294/step Wall: 2139.11, 0.0130168/step, 1.22213 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 1809.8975 3335.5415 3451.6077 721.4492 -38.6419 -1366.8917 0.0000 7791.8561 4843.7500 20548.5684 295.8832 15704.8185 20580.6487 299.4615 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 1790.7452 3303.0206 3433.0926 705.1971 -39.0310 -1304.4860 0.0000 7779.5809 4833.7846 20501.9041 295.2745 15668.1195 20536.5164 297.5979 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 1757.4751 3314.7367 3417.1525 704.2178 -39.9951 -1347.0418 0.0000 7780.0680 4865.6058 20452.2190 297.2183 15586.6132 20487.5384 296.2913 LDB: ============= START OF LOAD BALANCING ============== 2143.09 LDB: ============== END OF LOAD BALANCING =============== 2143.09 LDB: =============== DONE WITH MIGRATION ================ 2143.09 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 1792.7011 3330.4648 3443.0290 676.8389 -39.4554 -1350.2036 0.0000 7786.7952 4817.7947 20457.9647 294.2977 15640.1700 20498.7653 296.9953 LDB: ============= START OF LOAD BALANCING ============== 2144.41 LDB: ============== END OF LOAD BALANCING =============== 2144.41 LDB: =============== DONE WITH MIGRATION ================ 2144.41 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 1789.2551 3216.1657 3448.1222 724.0923 -39.3374 -1332.4876 0.0000 7791.9658 4892.8707 20490.6468 298.8838 15597.7761 20526.1362 296.1580 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 1813.1045 3269.4260 3446.2984 702.6995 -39.0399 -1364.2792 0.0000 7799.8590 4877.0718 20505.1400 297.9187 15628.0682 20551.3463 297.8968 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 1811.7467 3316.7118 3428.3122 712.2999 -38.8620 -1377.7362 0.0000 7795.9871 4912.5660 20561.0253 300.0869 15648.4593 20603.3368 299.1603 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 1781.3661 3314.5715 3449.1772 706.2481 -39.7020 -1350.4718 0.0000 7794.0313 4897.9484 20553.1689 299.1939 15655.2205 20589.8090 300.2522 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 1841.8468 3279.0423 3429.0641 714.5041 -38.7593 -1294.2507 0.0000 7785.3605 4910.4265 20627.2343 299.9562 15716.8079 20666.1928 298.7236 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 1778.3387 3315.9241 3431.5260 668.6145 -38.9219 -1338.0515 0.0000 7785.8736 4943.2986 20546.6020 301.9642 15603.3034 20587.0345 300.9013 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: 2136.95, 0.0129323/step Wall: 2152.12, 0.0130111/step, 1.21798 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 1782.0236 3328.8688 3454.5766 714.4048 -38.3762 -1352.0619 0.0000 7782.3928 4829.1163 20500.9449 294.9893 15671.8285 20536.3655 298.3539 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 1774.5719 3291.0019 3443.9642 710.3339 -39.3268 -1331.3625 0.0000 7778.2684 4916.3958 20543.8467 300.3208 15627.4509 20583.6893 298.3010 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 1781.5329 3330.1486 3432.5103 703.5501 -38.1437 -1313.7537 0.0000 7776.9818 4872.8793 20545.7055 297.6626 15672.8262 20587.9283 298.5133 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 1792.7850 3321.3313 3429.4394 739.1634 -38.3706 -1363.6464 0.0000 7786.8185 4863.6152 20531.1357 297.0967 15667.5206 20573.1195 298.8103 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 1803.4866 3311.3682 3421.2596 738.3271 -38.0340 -1369.1677 0.0000 7789.5556 4844.3596 20501.1550 295.9204 15656.7953 20543.9219 298.6226 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 1753.6118 3310.3803 3424.3071 771.0894 -38.7332 -1345.4228 0.0000 7783.8005 4870.2288 20529.2618 297.5007 15659.0330 20569.8629 296.8567 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 1856.5283 3265.4062 3429.0437 718.2912 -39.2022 -1364.6976 0.0000 7785.6130 4852.0020 20502.9847 296.3873 15650.9827 20544.3570 297.2666 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 1770.2708 3286.9077 3458.9621 726.4084 -39.7070 -1365.1278 0.0000 7779.3747 4974.3238 20591.4127 303.8594 15617.0888 20631.4593 299.3705 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 1796.2532 3339.9325 3469.5423 715.3831 -39.4885 -1354.7934 0.0000 7769.2907 4906.5399 20602.6597 299.7188 15696.1197 20642.9845 300.1197 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 1771.8843 3313.8877 3436.1699 707.5207 -39.7130 -1282.5114 0.0000 7769.4982 4931.2683 20608.0048 301.2293 15676.7365 20648.6038 300.9185 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: 2149.85, 0.0128966/step Wall: 2165.09, 0.0129751/step, 1.21101 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 1770.7058 3395.3916 3439.0081 691.5989 -38.2050 -1346.2576 0.0000 7783.2048 4942.7736 20638.2202 301.9321 15695.4466 20680.0462 301.7622 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 1765.7303 3409.0746 3442.2835 696.0130 -38.5602 -1348.5477 0.0000 7781.2759 4887.8234 20595.0929 298.5755 15707.2695 20632.2632 300.7780 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 1787.1196 3275.8685 3418.0960 694.6578 -40.1698 -1323.3466 0.0000 7784.2569 4954.9239 20551.4063 302.6743 15596.4824 20591.8678 300.5292 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 1785.9329 3341.8719 3422.7507 744.0981 -41.0020 -1378.2136 0.0000 7787.3844 4871.3164 20534.1388 297.5671 15662.8224 20574.3267 299.8740 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 1850.4006 3338.8040 3414.6830 719.9180 -40.7527 -1380.4508 0.0000 7788.6169 4951.4689 20642.6880 302.4633 15691.2191 20678.1244 301.1880 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 1823.6510 3356.8074 3430.4993 701.4717 -39.7029 -1326.7700 0.0000 7784.4609 4924.5322 20654.9495 300.8178 15730.4174 20692.6011 303.4220 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 1829.9189 3338.1710 3430.9016 718.3797 -40.3632 -1339.8406 0.0000 7772.5774 4911.5285 20621.2734 300.0235 15709.7449 20658.6981 301.1468 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 1796.0271 3256.3096 3399.8458 709.8334 -40.1854 -1354.4773 0.0000 7780.7257 4908.3420 20456.4209 299.8289 15548.0788 20499.5348 299.1280 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 1752.0176 3270.1032 3387.9412 708.3969 -39.5627 -1362.2570 0.0000 7774.9315 4956.1003 20447.6712 302.7462 15491.5709 20487.9168 297.0338 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 1754.0974 3315.9852 3404.8213 703.9398 -39.6781 -1338.6721 0.0000 7774.1387 4850.1940 20424.8263 296.2768 15574.6323 20463.7402 296.4271 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: 2162.74, 0.0128929/step Wall: 2178.06, 0.0129692/step, 1.20686 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 1770.7124 3283.0720 3394.7691 684.2505 -40.4220 -1356.0116 0.0000 7785.8527 4882.3632 20404.5861 298.2419 15522.2229 20448.4211 295.1366 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 1768.2996 3281.9792 3413.0644 703.2936 -41.5106 -1380.3233 0.0000 7783.4963 4863.0345 20391.3338 297.0612 15528.2993 20434.7651 295.3103 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 1787.4590 3333.8801 3407.7426 734.5719 -40.8439 -1326.1104 0.0000 7777.5979 4828.3583 20502.6556 294.9430 15674.2973 20541.3213 296.1804 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 1796.2488 3288.2230 3401.8722 723.1321 -40.6029 -1362.7071 0.0000 7788.0718 4900.8782 20495.1160 299.3729 15594.2378 20535.6067 298.0820 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 1784.3289 3295.7062 3419.7822 708.3914 -40.1373 -1324.8066 0.0000 7783.7928 4882.6343 20509.6920 298.2585 15627.0576 20548.8869 298.5738 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 1827.8022 3340.2115 3434.2075 705.7637 -40.0286 -1353.7751 0.0000 7784.0555 4773.6659 20471.9025 291.6021 15698.2366 20516.9183 297.9125 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 1804.7605 3296.8922 3398.4226 711.4506 -40.9920 -1349.2953 0.0000 7784.6031 4940.1537 20545.9953 301.7721 15605.8416 20583.1263 297.8600 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 1807.2822 3265.4200 3423.6403 718.1487 -41.0891 -1373.8824 0.0000 7778.1377 4984.3429 20562.0004 304.4714 15577.6575 20607.9324 300.0359 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 1791.6607 3272.7813 3428.8953 726.8498 -39.9898 -1274.7923 0.0000 7762.6488 4938.1666 20606.2204 301.6507 15668.0538 20645.7638 300.7865 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 1868.7408 3361.5029 3422.9493 692.0346 -39.3411 -1357.5201 0.0000 7769.3674 4886.7220 20604.4558 298.5082 15717.7338 20641.7712 300.9862 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: 2175.63, 0.0128917/step Wall: 2191.03, 0.0129686/step, 1.20319 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 1804.3589 3318.2611 3395.4514 723.4801 -40.9061 -1316.4095 0.0000 7774.1477 4964.3186 20622.7023 303.2482 15658.3837 20660.7498 301.9926 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 1835.8789 3363.6504 3433.8111 676.4754 -40.0969 -1329.4304 0.0000 7777.3984 4957.2835 20674.9705 302.8185 15717.6870 20714.9755 299.6847 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 1828.3923 3335.0362 3408.9275 726.7929 -40.7002 -1346.9860 0.0000 7771.7748 4940.6964 20623.9338 301.8052 15683.2374 20660.3814 301.1036 LDB: ============= START OF LOAD BALANCING ============== 2195 LDB: ============== END OF LOAD BALANCING =============== 2195 LDB: =============== DONE WITH MIGRATION ================ 2195 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 1787.9353 3338.2920 3451.1615 723.4079 -40.6233 -1369.1834 0.0000 7770.4888 4966.1280 20627.6068 303.3587 15661.4788 20673.7484 302.1896 LDB: ============= START OF LOAD BALANCING ============== 2196.32 LDB: ============== END OF LOAD BALANCING =============== 2196.32 LDB: =============== DONE WITH MIGRATION ================ 2196.32 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 1747.8990 3313.0118 3441.1942 717.8476 -40.9550 -1355.1094 0.0000 7776.4040 4976.3198 20576.6121 303.9813 15600.2922 20624.1547 300.8254 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 1779.5619 3376.4322 3419.5510 696.2842 -40.9368 -1334.0614 0.0000 7773.0996 4898.7497 20568.6805 299.2429 15669.9308 20614.1740 298.9338 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 1794.5068 3256.0562 3410.1480 703.0097 -42.0200 -1338.3114 0.0000 7769.7806 4966.8522 20520.0221 303.4030 15553.1699 20560.3817 299.9525 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 1808.7917 3259.3693 3416.0926 714.5505 -41.1349 -1348.5765 0.0000 7775.2592 4899.8985 20484.2504 299.3131 15584.3520 20524.5827 298.9172 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 1798.9199 3307.2052 3436.9875 709.0560 -40.4925 -1333.5108 0.0000 7776.4652 4862.7892 20517.4197 297.0462 15654.6305 20559.0687 299.2432 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 1786.7261 3317.6887 3401.0671 720.5238 -41.4790 -1355.8277 0.0000 7770.7008 4925.3774 20524.7772 300.8695 15599.3997 20569.2179 297.4392 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: 2188.56, 0.012927/step Wall: 2204.04, 0.0130052/step, 1.20298 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 1773.5866 3241.9428 3406.5200 728.0313 -40.2326 -1293.8345 0.0000 7768.7415 4869.0625 20453.8175 297.4294 15584.7550 20492.9611 297.0838 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 1786.5465 3256.3692 3431.7930 710.1993 -40.3064 -1318.8521 0.0000 7771.7593 4895.3954 20492.9040 299.0380 15597.5087 20533.7279 297.1062 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 1705.8734 3339.3892 3411.6128 679.0645 -40.3576 -1269.3103 0.0000 7761.2650 4958.7632 20546.3000 302.9089 15587.5368 20582.7770 299.1861 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 1791.7517 3226.6945 3388.5684 724.9571 -41.4158 -1314.4973 0.0000 7770.6657 4962.4973 20509.2216 303.1370 15546.7243 20551.5974 298.2780 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 1801.7849 3299.0754 3444.5070 696.7031 -39.8154 -1337.5873 0.0000 7773.7299 4838.1463 20476.5439 295.5409 15638.3976 20519.6563 298.2785 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 1788.8403 3280.4346 3457.5159 681.2264 -39.9295 -1326.6454 0.0000 7771.1908 4935.2277 20547.8607 301.4712 15612.6330 20582.9480 299.1761 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 1778.3502 3291.6035 3413.8776 697.8499 -40.5148 -1335.5415 0.0000 7768.6250 5006.8424 20581.0923 305.8458 15574.2498 20621.3000 300.5069 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 1798.0371 3307.2736 3439.9829 700.0754 -40.9531 -1326.0986 0.0000 7762.2533 4896.6334 20537.2039 299.1136 15640.5706 20582.5753 300.7501 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 1807.7819 3331.7987 3420.2678 695.3248 -41.3743 -1325.5846 0.0000 7768.4440 4873.0330 20529.6914 297.6720 15656.6584 20572.1090 299.3389 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 1782.1523 3343.5881 3424.0187 673.4981 -40.0906 -1336.8079 0.0000 7763.6259 4894.8048 20504.7895 299.0019 15609.9847 20543.6708 297.5209 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: 2201.47, 0.0129067/step Wall: 2217.04, 0.013/step, 1.19889 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 1815.7368 3288.0079 3425.9636 712.5718 -40.7665 -1304.3100 0.0000 7763.0513 4843.7434 20503.9983 295.8828 15660.2549 20542.3131 299.2566 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 1823.2341 3236.7091 3412.1335 703.4316 -40.3445 -1330.1033 0.0000 7755.8459 4983.2615 20544.1678 304.4053 15560.9064 20588.4658 299.2289 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 1858.8433 3289.8895 3447.1377 702.3664 -39.8971 -1313.2205 0.0000 7756.4069 4793.4660 20494.9923 292.8116 15701.5263 20530.1727 298.6437 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 1788.2762 3312.2952 3379.1941 703.0715 -39.5619 -1331.5586 0.0000 7762.7600 4893.3433 20467.8197 298.9126 15574.4764 20508.4562 297.5794 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 1865.8650 3283.2477 3436.0100 693.8384 -40.3833 -1295.1852 0.0000 7774.0085 4829.1046 20546.5058 294.9886 15717.4012 20581.9871 297.8233 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 1876.6134 3294.1391 3395.9987 709.1220 -39.8669 -1320.5380 0.0000 7780.6259 4877.3757 20573.4700 297.9373 15696.0942 20614.7994 299.3399 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 1805.6220 3310.2577 3405.9139 700.6168 -39.2420 -1331.0435 0.0000 7787.8362 4918.9150 20558.8760 300.4747 15639.9610 20601.9787 299.4898 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 1779.9899 3309.6058 3424.5476 702.1617 -38.4165 -1280.4196 0.0000 7779.8209 4979.8350 20657.1247 304.1960 15677.2897 20700.1064 301.0810 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 1810.2635 3364.7526 3447.5400 700.9034 -40.8686 -1351.9244 0.0000 7788.5681 4922.9409 20642.1756 300.7206 15719.2347 20679.5006 303.1784 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 1794.2590 3326.8070 3449.9042 682.7810 -41.2414 -1328.5555 0.0000 7784.1845 4975.6425 20643.7813 303.9399 15668.1388 20679.3619 301.5344 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: 2214.35, 0.0128775/step Wall: 2230.01, 0.0129701/step, 1.19253 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 1774.5090 3300.9196 3442.1172 715.7056 -41.3611 -1354.5423 0.0000 7776.8082 4957.2344 20571.3907 302.8155 15614.1563 20613.9723 301.0211 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 1764.5355 3266.5464 3506.5185 699.6183 -40.4332 -1321.0995 0.0000 7772.6268 4900.7766 20549.0893 299.3667 15648.3127 20593.3989 300.0505 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 1847.4138 3335.8582 3431.1525 720.4126 -39.9814 -1347.2468 0.0000 7773.1260 4844.5835 20565.3186 295.9341 15720.7350 20601.6666 300.2771 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 1811.4430 3255.2285 3431.1358 710.8594 -40.1797 -1305.8902 0.0000 7770.1361 4966.4559 20599.1888 303.3788 15632.7329 20641.2596 301.2649 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 1821.0496 3326.6354 3447.6278 698.2846 -40.5501 -1403.7786 0.0000 7778.2556 4936.4706 20563.9950 301.5471 15627.5244 20603.1125 300.5630 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 1841.8656 3281.7111 3432.7567 695.0817 -40.1179 -1351.4756 0.0000 7778.7946 4811.2232 20449.8394 293.8963 15638.6163 20493.6477 298.1305 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 1804.8279 3317.5158 3450.2297 677.6554 -39.4067 -1346.4246 0.0000 7779.6102 4825.0891 20469.0970 294.7433 15644.0079 20507.0297 296.8156 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 1849.9967 3312.9825 3413.8351 685.4695 -39.6309 -1333.1155 0.0000 7768.7523 4862.7463 20521.0360 297.0436 15658.2897 20558.6882 298.4756 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 1835.3951 3220.0331 3456.5929 722.9127 -39.6351 -1324.2811 0.0000 7768.1521 4926.4406 20565.6104 300.9344 15639.1698 20602.4868 298.6707 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 1826.3531 3324.8346 3424.8882 705.9576 -40.1234 -1341.9892 0.0000 7765.3889 4894.3070 20559.6168 298.9715 15665.3098 20597.3464 300.3099 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: 2227.25, 0.0129044/step Wall: 2243.01, 0.0129979/step, 1.19148 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 1791.6226 3348.3140 3395.5284 722.9076 -40.3434 -1356.6766 0.0000 7763.3119 4883.5018 20508.1664 298.3115 15624.6645 20552.0447 299.0281 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 1740.2061 3366.9137 3416.8261 691.3121 -40.0531 -1375.0404 0.0000 7768.4192 4917.7712 20486.3549 300.4048 15568.5837 20531.7086 298.5880 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 1795.7605 3246.2187 3418.4245 718.2569 -39.6955 -1331.6353 0.0000 7767.5390 4909.2352 20484.1040 299.8834 15574.8688 20523.3060 297.6613 LDB: ============= START OF LOAD BALANCING ============== 2246.99 LDB: ============== END OF LOAD BALANCING =============== 2246.99 LDB: =============== DONE WITH MIGRATION ================ 2246.99 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 1833.9623 3258.7466 3417.7928 706.5882 -39.1562 -1325.7352 0.0000 7775.7543 4826.9566 20454.9094 294.8574 15627.9528 20485.8997 296.9587 LDB: ============= START OF LOAD BALANCING ============== 2248.31 LDB: ============== END OF LOAD BALANCING =============== 2248.31 LDB: =============== DONE WITH MIGRATION ================ 2248.31 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 1838.7586 3284.4932 3376.8309 712.1217 -39.0471 -1336.7278 0.0000 7775.0267 4876.2589 20487.7150 297.8690 15611.4561 20525.9496 297.2733 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 1714.1994 3284.9785 3398.8177 692.2964 -39.8653 -1361.3712 0.0000 7771.3298 4968.1199 20428.5052 303.4804 15460.3853 20476.7616 295.5269 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 1830.9202 3268.3947 3418.6363 716.4149 -39.8027 -1312.4991 0.0000 7762.9361 4823.7599 20468.7603 294.6621 15645.0004 20505.3147 296.1086 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 1801.6949 3252.4332 3445.8667 735.7393 -40.8621 -1338.2408 0.0000 7773.9988 4866.0921 20496.7221 297.2480 15630.6300 20537.1758 298.4659 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 1810.5636 3248.2460 3435.4051 712.8061 -40.9052 -1344.0908 0.0000 7773.9621 4859.8951 20455.8822 296.8694 15595.9871 20500.1804 297.2343 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 1816.2410 3311.2980 3462.3931 705.8560 -41.7294 -1381.4566 0.0000 7775.4936 4811.7842 20459.8799 293.9306 15648.0957 20499.1937 297.1229 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: 2240.18, 0.0129341/step Wall: 2256.03, 0.0130251/step, 1.19035 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 1856.8941 3249.2077 3441.3092 717.8586 -41.0195 -1376.1817 0.0000 7773.1982 4852.8865 20474.1529 296.4413 15621.2664 20509.7942 297.7338 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 1813.7531 3352.8266 3402.9714 713.8457 -41.1014 -1349.6709 0.0000 7770.9050 4891.3968 20554.9264 298.7937 15663.5295 20591.1921 298.6651 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 1815.2120 3318.2904 3482.9796 707.8799 -40.2250 -1364.2427 0.0000 7766.8563 4893.4640 20580.2144 298.9200 15686.7505 20617.7531 300.5642 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 1785.2169 3259.9434 3443.6374 717.6311 -39.6527 -1326.8687 0.0000 7766.9660 4905.1142 20511.9876 299.6317 15606.8734 20555.7866 298.6871 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 1762.3002 3357.1348 3442.1817 653.1023 -39.1278 -1319.6202 0.0000 7767.7922 4828.2626 20452.0258 294.9372 15623.7632 20489.7531 297.9656 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 1821.1149 3213.9318 3450.6829 715.4679 -39.2124 -1339.6926 0.0000 7763.2410 4879.1118 20464.6454 298.0433 15585.5336 20507.0314 296.8788 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 1791.0384 3272.5795 3431.9907 709.0552 -39.4308 -1343.6103 0.0000 7759.7723 4900.5035 20481.8986 299.3500 15581.3950 20522.9662 297.1058 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 1854.9844 3276.3635 3408.5302 703.4769 -39.8189 -1332.2250 0.0000 7757.6964 4895.1549 20524.1623 299.0233 15629.0074 20562.5618 299.1954 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 1844.2380 3295.0012 3413.3849 714.1435 -39.9439 -1349.6964 0.0000 7769.2204 4859.0266 20505.3745 296.8164 15646.3478 20546.8041 297.9285 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 1869.5270 3300.0183 3443.4902 690.5059 -40.4513 -1350.0363 0.0000 7768.4396 4808.4035 20489.8968 293.7240 15681.4933 20528.4335 299.5711 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: 2253.11, 0.012925/step Wall: 2269.05, 0.0130189/step, 1.18617 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 1834.9513 3255.9808 3414.2802 710.4493 -41.3277 -1338.0233 0.0000 7768.7585 4900.1143 20505.1834 299.3263 15605.0691 20542.1259 299.0355 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 1844.5754 3253.4744 3445.3067 727.2789 -41.3382 -1330.3359 0.0000 7765.5575 4835.2120 20499.7307 295.3617 15664.5188 20538.7303 296.7933 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 1849.3084 3311.7880 3435.0906 688.1749 -41.6673 -1382.1740 0.0000 7774.9938 4835.1735 20470.6879 295.3593 15635.5144 20515.1016 296.8880 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 1855.2248 3275.4718 3437.0438 726.1147 -40.9273 -1354.2476 0.0000 7777.1556 4884.7902 20560.6258 298.3902 15675.8357 20596.9214 299.0438 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 1823.7663 3254.3723 3450.8557 729.0491 -40.0689 -1348.5788 0.0000 7771.0733 4911.2815 20551.7504 300.0084 15640.4689 20594.1706 300.5258 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 1820.5335 3327.2234 3447.4838 674.8056 -40.4433 -1342.5678 0.0000 7769.4977 4953.4499 20609.9829 302.5843 15656.5330 20646.8748 300.6793 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 1836.5610 3287.5930 3435.3871 701.4226 -39.9955 -1311.8287 0.0000 7767.0253 4930.3022 20606.4670 301.1703 15676.1649 20648.5953 300.7982 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 1897.3910 3230.9472 3438.9466 701.6135 -40.4653 -1371.4230 0.0000 7776.4248 4988.4211 20621.8559 304.7205 15633.4347 20667.6595 301.0806 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 1887.1388 3268.4111 3431.5962 707.3186 -40.6467 -1382.2031 0.0000 7779.5863 4890.4184 20541.6196 298.7340 15651.2012 20577.4870 299.8515 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 1855.0148 3278.8473 3429.4855 696.3436 -41.0155 -1297.1369 0.0000 7772.6606 4873.3940 20567.5935 297.6940 15694.1995 20604.5897 299.7000 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: 2266.02, 0.012913/step Wall: 2282.06, 0.0130071/step, 1.18148 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 1876.8841 3383.0444 3429.5911 708.8702 -41.5045 -1329.9044 0.0000 7789.9322 4913.1022 20730.0153 300.1196 15816.9131 20769.6938 301.4150 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 1878.2944 3338.7150 3444.9561 714.5081 -40.7691 -1306.4585 0.0000 7782.1784 4920.8111 20732.2355 300.5905 15811.4244 20774.1530 303.1908 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 1872.9799 3342.4199 3439.4008 703.6112 -40.5083 -1355.3356 0.0000 7783.2224 4965.8494 20711.6396 303.3417 15745.7902 20751.2495 305.4156 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 1835.1035 3266.0853 3451.3006 685.4145 -39.5732 -1342.6400 0.0000 7780.1710 4986.8443 20622.7061 304.6242 15635.8618 20663.7809 303.1753 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 1814.9125 3255.0378 3488.1502 718.1670 -40.5745 -1334.8799 0.0000 7786.9017 4967.0308 20654.7455 303.4139 15687.7147 20691.5051 302.6214 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 1839.3848 3321.6637 3449.8597 720.5187 -39.5468 -1339.2539 0.0000 7785.4056 5008.6848 20746.7165 305.9583 15738.0317 20786.1411 303.6849 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 1836.3864 3305.2291 3440.6088 705.5362 -39.3363 -1288.8272 0.0000 7785.9964 4913.3682 20658.9615 300.1359 15745.5933 20700.5823 303.8539 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 1823.0505 3300.2740 3435.9538 718.3365 -39.9538 -1307.6450 0.0000 7781.6427 5001.9189 20713.5776 305.5450 15711.6587 20753.1974 303.5078 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 1890.8504 3357.7395 3451.4155 692.8361 -39.8078 -1312.5280 0.0000 7779.9479 4990.8547 20811.3082 304.8692 15820.4534 20852.0279 306.3388 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 1843.5773 3355.4030 3448.2750 682.7619 -39.7806 -1312.5041 0.0000 7779.6752 5004.8798 20762.2875 305.7259 15757.4077 20803.5963 306.9064 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: 2278.92, 0.0128971/step Wall: 2295.05, 0.0129906/step, 1.17637 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 1862.8111 3358.3961 3408.7043 710.8908 -40.0239 -1287.3115 0.0000 7772.6443 4999.5211 20785.6324 305.3986 15786.1112 20823.8487 305.6304 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 1897.7557 3309.8812 3411.9733 712.6793 -39.6951 -1347.9555 0.0000 7776.6167 4969.5152 20690.7709 303.5656 15721.2557 20731.4666 304.2966 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 1825.8145 3328.8915 3422.0250 682.9514 -39.3324 -1318.7655 0.0000 7777.9100 4967.0212 20646.5158 303.4133 15679.4945 20683.6827 303.4557 LDB: ============= START OF LOAD BALANCING ============== 2299.01 LDB: ============== END OF LOAD BALANCING =============== 2299.01 LDB: =============== DONE WITH MIGRATION ================ 2299.01 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 1889.2427 3255.8896 3404.6913 705.8580 -39.8003 -1337.8411 0.0000 7788.9939 4931.8836 20598.9176 301.2669 15667.0340 20640.3847 301.6549 LDB: ============= START OF LOAD BALANCING ============== 2300.32 LDB: ============== END OF LOAD BALANCING =============== 2300.32 LDB: =============== DONE WITH MIGRATION ================ 2300.32 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 1852.1338 3283.5587 3442.0766 698.4330 -40.1584 -1329.1277 0.0000 7786.0943 4856.1717 20549.1820 296.6420 15693.0103 20587.3196 299.7699 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 1848.7739 3311.6102 3424.9998 694.0536 -39.6830 -1347.5950 0.0000 7796.5778 4919.3801 20608.1173 300.5031 15688.7372 20647.5460 298.7070 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 1815.2184 3289.9122 3410.6335 707.1381 -39.1308 -1307.1217 0.0000 7796.8090 4883.8913 20557.3500 298.3353 15673.4588 20598.5604 299.3678 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 1814.5351 3348.0512 3428.9590 682.1541 -39.2780 -1364.3195 0.0000 7794.5939 4862.9462 20527.6421 297.0558 15664.6958 20573.3852 297.4961 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 1853.5264 3306.8204 3413.3503 689.6783 -39.7871 -1346.9051 0.0000 7791.8709 4871.2425 20539.7966 297.5626 15668.5541 20579.8681 298.3485 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 1802.7820 3237.9659 3428.9003 716.9017 -41.2703 -1350.6098 0.0000 7788.7705 4901.0091 20484.4493 299.3809 15583.4402 20523.9434 297.6962 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: 2291.8, 0.0128837/step Wall: 2308.02, 0.0129741/step, 1.17127 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 1875.3629 3274.7701 3457.6496 687.0050 -41.0452 -1352.2452 0.0000 7788.5513 4852.7509 20542.7992 296.4330 15690.0483 20581.3462 298.9635 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 1813.2626 3249.3410 3442.3208 710.9404 -40.7483 -1340.2606 0.0000 7789.9411 4894.7809 20519.5779 299.0005 15624.7970 20557.4983 299.2197 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 1863.0947 3322.7160 3414.4504 698.6347 -41.1007 -1332.2356 0.0000 7788.2739 4873.9827 20587.8161 297.7300 15713.8334 20622.8260 300.2902 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 1826.8017 3234.7150 3458.6109 660.3541 -41.4699 -1338.0735 0.0000 7787.5505 4900.3565 20488.8452 299.3410 15588.4888 20524.9765 299.2644 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 1810.0089 3273.5073 3435.3725 722.6975 -42.3016 -1346.4245 0.0000 7792.1459 4891.0144 20536.0205 298.7704 15645.0061 20574.3189 298.3271 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 1814.5405 3289.2067 3447.4907 720.1122 -41.0472 -1296.3991 0.0000 7789.8617 4864.7290 20588.4944 297.1647 15723.7654 20630.9922 300.4594 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 1800.6240 3267.4000 3441.8892 680.3587 -39.1140 -1349.8261 0.0000 7798.0326 4990.8078 20590.1722 304.8663 15599.3644 20636.6594 299.2231 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 1779.8841 3301.2141 3436.4077 707.2255 -39.3103 -1291.2792 0.0000 7793.5347 4992.7700 20680.4466 304.9862 15687.6766 20722.1680 302.1746 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 1848.1272 3257.2954 3437.4210 735.5676 -39.4622 -1338.2664 0.0000 7793.0623 4955.4915 20649.2364 302.7090 15693.7450 20696.2573 303.5403 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 1840.8535 3330.3231 3449.9758 711.3996 -39.2679 -1368.5209 0.0000 7797.2265 4899.1899 20621.1797 299.2698 15721.9898 20663.3426 302.1836 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: 2304.7, 0.0129002/step Wall: 2321.02, 0.012994/step, 1.16946 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 1795.4960 3268.8436 3444.7730 749.3633 -39.1709 -1325.8494 0.0000 7784.5246 4940.1995 20618.1797 301.7749 15677.9802 20658.5781 301.4289 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 1786.2023 3275.9567 3405.7859 708.3046 -39.2682 -1325.5806 0.0000 7779.2488 5018.3118 20608.9614 306.5464 15590.6496 20653.6564 301.2092 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 1813.0551 3362.1767 3467.4058 686.1318 -39.3650 -1349.3914 0.0000 7779.8092 4845.6567 20565.4789 295.9997 15719.8222 20607.6868 300.3122 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 1825.8813 3289.8460 3421.0625 702.5161 -39.4086 -1339.7958 0.0000 7784.7198 4937.3427 20582.1638 301.6004 15644.8211 20624.1685 300.3884 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 1855.6277 3322.9657 3418.9541 695.4694 -39.9550 -1332.3022 0.0000 7783.8940 4854.3136 20558.9673 296.5285 15704.6537 20597.7819 300.0652 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 1757.5628 3272.6597 3466.4318 695.3460 -41.0242 -1353.7059 0.0000 7787.1583 4945.5003 20529.9288 302.0987 15584.4285 20571.3015 298.9017 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 1807.5293 3358.3924 3470.1196 676.7906 -40.3690 -1360.5686 0.0000 7784.2763 4869.0636 20565.2340 297.4295 15696.1705 20605.9974 300.5437 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 1821.5800 3260.8978 3476.4255 755.0264 -40.3316 -1327.6166 0.0000 7784.1019 4835.6583 20565.7417 295.3889 15730.0834 20601.1794 299.2418 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 1842.3334 3358.2681 3408.1929 684.6659 -40.5018 -1375.0613 0.0000 7777.0880 4907.0905 20562.0757 299.7524 15654.9852 20600.7179 300.1879 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 1819.7312 3330.5623 3459.1963 692.1145 -40.3304 -1387.8932 0.0000 7772.3715 4939.0459 20584.7980 301.7044 15645.7522 20625.5754 300.0656 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: 2317.6, 0.0129007/step Wall: 2334.01, 0.0129955/step, 1.16598 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 1786.2564 3304.9303 3440.1588 684.5171 -39.5623 -1348.7474 0.0000 7765.1426 4931.6449 20524.3405 301.2523 15592.6955 20563.3944 300.7378 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 1827.2364 3290.3032 3445.6618 728.5936 -40.9063 -1381.2674 0.0000 7766.7445 4886.8818 20523.2476 298.5179 15636.3658 20566.0586 298.7996 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 1783.7547 3297.0776 3445.9722 689.2367 -41.1744 -1343.3478 0.0000 7775.3755 4969.1486 20576.0431 303.5433 15606.8945 20615.4117 300.3581 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 1777.7693 3320.5046 3431.1168 664.5518 -40.8267 -1358.6065 0.0000 7778.6405 5015.7682 20588.9180 306.3910 15573.1498 20625.2766 299.7725 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 1840.6068 3225.3563 3422.3391 705.4875 -40.3205 -1374.6909 0.0000 7786.4647 4931.2791 20496.5221 301.2300 15565.2430 20539.4279 299.1322 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 1825.9290 3315.0348 3419.3043 704.8358 -40.3602 -1347.6201 0.0000 7787.1233 4875.2777 20539.5247 297.8091 15664.2469 20576.7595 298.9183 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 1848.4034 3340.8952 3418.7552 700.2794 -41.8858 -1351.1282 0.0000 7780.8042 4848.8002 20544.9234 296.1917 15696.1233 20579.6970 300.1611 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 1787.3972 3383.1097 3461.8663 697.0129 -40.8714 -1324.9211 0.0000 7775.1952 4909.8595 20648.6483 299.9215 15738.7889 20690.6542 300.0972 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 1798.0178 3351.0861 3432.3025 679.3068 -40.1240 -1369.8559 0.0000 7775.3172 4973.1950 20599.2455 303.7904 15626.0505 20638.4398 302.4999 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 1814.9238 3254.3354 3453.6399 749.1598 -40.6184 -1311.2283 0.0000 7766.0500 4986.9463 20673.2085 304.6304 15686.2622 20713.4844 302.5397 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: 2330.52, 0.0129128/step Wall: 2347.02, 0.0130048/step, 1.1632 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 1838.4019 3366.6953 3440.2447 725.1298 -41.2662 -1354.1558 0.0000 7764.7223 4947.2815 20687.0535 302.2075 15739.7720 20727.3760 304.6040 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 1864.5288 3239.7911 3426.5330 719.6497 -39.9274 -1354.1450 0.0000 7771.5864 5040.7533 20668.7699 307.9173 15628.0166 20712.7590 304.8077 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 1858.1926 3330.5059 3425.3546 687.1642 -39.6183 -1342.6612 0.0000 7776.1332 5017.3789 20712.4499 306.4894 15695.0710 20755.4072 304.9034 LDB: ============= START OF LOAD BALANCING ============== 2351 LDB: ============== END OF LOAD BALANCING =============== 2351 LDB: =============== DONE WITH MIGRATION ================ 2351 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 1824.9927 3293.1060 3451.9974 730.0497 -39.6359 -1346.1206 0.0000 7774.4362 5018.6277 20707.4532 306.5657 15688.8255 20753.9430 303.6862 LDB: ============= START OF LOAD BALANCING ============== 2352.32 LDB: ============== END OF LOAD BALANCING =============== 2352.32 LDB: =============== DONE WITH MIGRATION ================ 2352.32 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 1802.6410 3322.0099 3451.5281 711.4342 -40.7990 -1398.3299 0.0000 7792.6376 4935.4987 20576.6206 301.4877 15641.1219 20619.6620 302.3890 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 1791.3520 3305.0793 3435.9743 712.0022 -39.8352 -1346.5819 0.0000 7788.7579 4926.8617 20573.6102 300.9601 15646.7485 20612.2717 299.9529 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 1805.6361 3342.4410 3419.1830 673.6422 -39.2825 -1362.5468 0.0000 7791.2392 4919.0640 20549.3763 300.4838 15630.3123 20592.5993 300.5102 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 1859.6010 3320.2614 3429.4727 731.3700 -39.8591 -1353.2404 0.0000 7781.7840 4814.9839 20544.3734 294.1260 15729.3895 20585.4573 301.0877 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 1833.7692 3383.4340 3434.0025 699.1043 -40.0616 -1366.8753 0.0000 7784.3326 4856.8008 20584.5064 296.6804 15727.7057 20624.6605 298.9189 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 1812.9609 3332.5447 3428.7927 694.3052 -40.0089 -1358.7579 0.0000 7786.2022 4888.7398 20544.7788 298.6314 15656.0390 20586.2192 299.7799 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: 2343.43, 0.0129153/step Wall: 2360.02, 0.013009/step, 1.15997 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 1827.7328 3282.9262 3431.9870 717.8963 -39.6489 -1385.6173 0.0000 7797.1566 4912.8737 20545.3065 300.1057 15632.4327 20584.7893 299.2951 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 1765.3325 3278.5213 3420.4036 721.1013 -40.1114 -1297.2742 0.0000 7789.7974 4937.3195 20575.0901 301.5990 15637.7706 20619.5129 298.9255 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 1848.9458 3329.2473 3463.7426 705.0628 -39.4244 -1352.3641 0.0000 7792.5944 4848.0726 20595.8772 296.1473 15747.8046 20635.4785 298.4177 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 1776.3718 3221.6647 3419.8318 738.1622 -39.8416 -1323.1427 0.0000 7787.8065 4917.6927 20498.5454 300.4000 15580.8527 20540.4694 298.3040 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 1755.6273 3271.5559 3419.2605 715.4613 -39.6109 -1348.0361 0.0000 7785.6669 4883.6136 20443.5386 298.3183 15559.9250 20484.2643 296.3724 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 1766.0362 3267.1107 3453.4657 712.9060 -40.8774 -1381.7618 0.0000 7795.4586 4822.7408 20395.0787 294.5998 15572.3380 20434.9639 295.5620 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 1792.3250 3242.2914 3415.3379 691.7581 -40.6281 -1304.6406 0.0000 7783.3413 4802.3002 20382.0853 293.3512 15579.7850 20422.2805 293.5422 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 1758.0721 3286.5042 3446.8206 678.1758 -40.6242 -1338.4577 0.0000 7787.0441 4833.7463 20411.2811 295.2721 15577.5348 20450.5242 294.5797 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 1734.5542 3248.8418 3436.1942 701.7113 -41.4183 -1342.2221 0.0000 7794.4670 4800.3594 20332.4875 293.2327 15532.1281 20372.6588 293.9387 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 1764.0155 3268.0079 3405.2374 709.2087 -40.5293 -1353.5772 0.0000 7797.3280 4830.9300 20380.6210 295.1001 15549.6909 20415.5462 293.4874 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: 2356.32, 0.0128844/step Wall: 2373, 0.0129788/step, 1.15367 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 1842.8841 3262.6831 3409.4709 715.3938 -40.7269 -1345.0846 0.0000 7793.6916 4796.5280 20434.8400 292.9986 15638.3121 20470.1806 295.3796 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 1796.9052 3282.0503 3430.0095 716.5351 -40.5870 -1356.3427 0.0000 7787.4964 4820.7627 20436.8293 294.4790 15616.0666 20479.2470 296.2552 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 1792.2003 3239.2450 3440.0748 710.2481 -41.3430 -1359.4898 0.0000 7783.4209 4885.7848 20450.1411 298.4509 15564.3563 20485.5281 297.7523 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 1828.8018 3330.6481 3405.3964 694.4168 -41.6259 -1355.8126 0.0000 7786.0030 4807.5864 20455.4140 293.6741 15647.8276 20495.8914 296.4568 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 1810.1606 3239.9139 3402.1657 728.3944 -40.5245 -1347.6753 0.0000 7785.7239 4932.0240 20510.1827 301.2755 15578.1587 20550.1980 297.6888 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 1781.9439 3316.6576 3388.2408 727.2589 -40.0940 -1352.6592 0.0000 7787.1232 4850.9053 20459.3765 296.3203 15608.4712 20495.2580 297.0165 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 1836.5056 3252.9741 3418.1568 713.1743 -42.0001 -1387.4775 0.0000 7778.1083 4871.8678 20441.3092 297.6008 15569.4415 20479.8506 297.0954 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 1884.5661 3307.4547 3434.6131 706.8012 -42.6781 -1379.7727 0.0000 7779.1392 4799.1833 20489.3068 293.1608 15690.1235 20524.0202 297.5352 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 1811.8476 3294.4922 3398.9563 716.1378 -41.8134 -1391.5379 0.0000 7790.7129 4842.2096 20421.0050 295.7891 15578.7954 20461.5716 297.9932 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 1797.3531 3314.5013 3439.5735 733.7671 -40.5929 -1399.8906 0.0000 7788.3192 4895.6214 20528.6521 299.0518 15633.0308 20568.9393 296.6995 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: 2369.23, 0.0129155/step Wall: 2386.02, 0.0130123/step, 1.15304 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 1772.3021 3303.9011 3472.7872 697.3321 -40.5423 -1332.5599 0.0000 7779.7478 4940.7469 20593.7151 301.8083 15652.9682 20635.2760 300.8241 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 1844.9956 3254.8155 3463.8046 677.3466 -41.4219 -1361.3086 0.0000 7779.8724 4940.3080 20558.4122 301.7815 15618.1042 20601.0155 301.2725 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 1766.0362 3308.6637 3449.2054 700.0754 -41.1299 -1332.3996 0.0000 7777.8521 4876.2603 20504.5634 297.8691 15628.3031 20544.1526 299.2565 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 1786.6132 3382.5796 3457.9338 677.3239 -41.6007 -1383.1106 0.0000 7779.1500 4949.4669 20608.3561 302.3410 15658.8892 20653.8736 299.1733 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 1767.0491 3295.9614 3436.0864 706.7206 -41.7920 -1313.4235 0.0000 7772.8605 4956.8734 20580.3358 302.7934 15623.4624 20622.6778 300.6579 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 1798.9422 3303.0613 3483.5725 701.8719 -41.7798 -1368.7618 0.0000 7783.0197 4942.6087 20602.5346 301.9220 15659.9260 20644.3380 300.2015 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 1795.8975 3366.4727 3437.1898 716.0315 -40.6027 -1350.3272 0.0000 7774.5021 4893.4814 20592.6450 298.9211 15699.1637 20632.8707 300.1670 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 1875.1138 3330.1860 3410.5405 674.7968 -39.7058 -1385.0535 0.0000 7779.3299 4940.2027 20585.4104 301.7751 15645.2077 20624.8089 299.4415 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 1807.1905 3277.3666 3379.4588 708.0343 -39.2409 -1302.5647 0.0000 7776.6563 4907.6457 20514.5466 299.7863 15606.9009 20554.2426 299.6413 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 1788.1025 3383.5456 3406.3450 690.8122 -39.2368 -1372.3609 0.0000 7777.9027 4867.0198 20502.1299 297.3047 15635.1101 20546.7144 298.4632 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: 2382.14, 0.0129112/step Wall: 2399.03, 0.0130097/step, 1.14919 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 1792.9036 3283.8081 3451.9569 694.5205 -38.6790 -1356.8473 0.0000 7776.4371 4887.5524 20491.6523 298.5589 15604.1000 20530.7299 297.0808 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 1779.2258 3299.3016 3419.5901 703.7638 -38.4851 -1290.4118 0.0000 7772.1112 4827.6514 20472.7470 294.8998 15645.0955 20507.5492 296.5393 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 1820.5432 3381.6389 3401.9146 691.9874 -38.7554 -1354.6173 0.0000 7774.7823 4910.2276 20587.7214 299.9440 15677.4938 20629.2135 299.1493 LDB: ============= START OF LOAD BALANCING ============== 2402.99 LDB: ============== END OF LOAD BALANCING =============== 2402.99 LDB: =============== DONE WITH MIGRATION ================ 2402.99 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 1830.3869 3359.5674 3392.1230 707.0302 -39.7780 -1311.3783 0.0000 7779.5969 4892.5620 20610.1102 298.8649 15717.5482 20654.3819 299.4165 LDB: ============= START OF LOAD BALANCING ============== 2404.31 LDB: ============== END OF LOAD BALANCING =============== 2404.31 LDB: =============== DONE WITH MIGRATION ================ 2404.31 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 1757.1220 3304.6592 3436.4932 690.5344 -40.4269 -1320.0923 0.0000 7777.1599 4938.6233 20544.0728 301.6786 15605.4496 20588.2495 298.4179 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 1841.3092 3385.8902 3386.7926 672.4520 -39.9833 -1342.8940 0.0000 7776.4160 4859.1034 20539.0861 296.8211 15679.9826 20577.1901 298.7932 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 1815.0245 3335.0177 3429.7376 677.7960 -40.7010 -1342.3960 0.0000 7782.2496 4870.4918 20527.2202 297.5167 15656.7284 20565.1740 298.0597 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 1906.9289 3315.9047 3455.9966 702.7324 -39.8177 -1345.0225 0.0000 7788.8629 4833.0659 20618.6514 295.2306 15785.5855 20652.8696 298.9866 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 1860.8824 3332.5574 3387.2790 708.5695 -39.7119 -1334.2555 0.0000 7777.5650 4901.8270 20594.7129 299.4309 15692.8859 20632.2500 301.5618 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 1832.0100 3343.2761 3410.7019 706.3926 -40.0783 -1330.5916 0.0000 7772.5667 4855.6193 20549.8966 296.6083 15694.2773 20588.3610 301.1713 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: 2395.03, 0.0128921/step Wall: 2412.01, 0.012986/step, 1.14349 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 1849.0981 3304.9942 3384.7499 698.2587 -40.0216 -1338.2811 0.0000 7773.1926 4877.2808 20509.2715 297.9315 15631.9907 20549.8218 299.9020 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 1793.1383 3276.3484 3421.2052 672.5306 -41.1667 -1358.0014 0.0000 7778.0314 4948.9906 20491.0764 302.3119 15542.0858 20532.8082 297.3738 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 1791.4191 3285.8537 3431.6995 735.6994 -42.5386 -1369.6498 0.0000 7775.3473 4846.0764 20453.9070 296.0253 15607.8305 20494.9660 297.4498 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 1772.1803 3349.2559 3430.6901 715.4821 -41.9656 -1380.6642 0.0000 7771.0545 4943.0520 20559.0852 301.9491 15616.0331 20601.5464 298.4765 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 1841.3822 3232.0195 3467.1662 704.2130 -41.0220 -1284.1195 0.0000 7768.7876 4835.9768 20524.4038 295.4084 15688.4270 20564.0191 299.2166 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 1773.8235 3341.5564 3427.3647 716.7529 -41.2945 -1306.8476 0.0000 7769.6691 4871.7719 20552.7963 297.5949 15681.0244 20590.7486 299.4630 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 1819.8584 3347.5737 3431.6525 682.0521 -40.6181 -1334.1033 0.0000 7780.5087 4928.2829 20615.2069 301.0469 15686.9241 20655.6000 300.8012 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 1847.1686 3283.1849 3414.1238 702.6267 -41.5410 -1338.4356 0.0000 7778.2609 4930.4424 20575.8306 301.1789 15645.3882 20614.1161 302.2957 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 1850.8663 3311.0115 3414.7779 709.3375 -40.7077 -1336.6832 0.0000 7775.1385 4857.3537 20541.0944 296.7142 15683.7407 20576.5776 299.6637 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 1801.7816 3260.6481 3413.5970 706.1782 -41.4921 -1339.2491 0.0000 7776.8446 4957.1703 20535.4785 302.8116 15578.3082 20579.3060 298.3307 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: 2407.93, 0.0128959/step Wall: 2425, 0.0129924/step, 1.14045 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 1787.4693 3287.9466 3426.7928 739.2677 -40.2657 -1359.2546 0.0000 7780.0569 4931.0959 20553.1089 301.2188 15622.0130 20592.2612 299.5759 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 1794.3106 3286.0892 3453.2101 717.0878 -41.4573 -1310.6764 0.0000 7775.3370 4928.7760 20602.6770 301.0771 15673.9010 20640.2471 300.2598 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 1804.8637 3322.1026 3424.7369 702.7453 -41.5220 -1365.1746 0.0000 7781.7687 4922.4432 20551.9639 300.6902 15629.5207 20591.7531 300.9287 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 1806.0694 3284.5937 3451.3723 700.0124 -39.7831 -1371.4446 0.0000 7788.3562 4858.0308 20477.2072 296.7556 15619.1764 20521.7840 298.1074 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 1793.7366 3280.0505 3423.6328 697.6871 -39.8477 -1344.8553 0.0000 7780.9454 4913.6903 20505.0398 300.1556 15591.3495 20542.1425 297.1552 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 1753.9747 3321.1269 3414.1848 691.1814 -39.5967 -1387.5422 0.0000 7778.9200 4979.2026 20511.4515 304.1574 15532.2489 20555.2541 298.8133 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 1818.7683 3335.5377 3412.9475 714.3605 -39.8694 -1366.0360 0.0000 7783.3452 4854.0147 20513.0686 296.5102 15659.0539 20551.2461 299.0430 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 1815.5018 3256.8077 3427.5874 732.0275 -39.3083 -1305.1736 0.0000 7779.2117 4938.6012 20605.2553 301.6772 15666.6541 20646.4647 299.8116 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 1842.5988 3299.5745 3451.1667 711.5629 -39.6976 -1368.2239 0.0000 7779.6313 4959.2979 20635.9108 302.9415 15676.6128 20673.0914 302.3048 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 1803.9508 3229.3915 3444.9569 700.7184 -40.1024 -1386.0351 0.0000 7771.1215 4984.9206 20508.9222 304.5067 15524.0016 20548.2825 300.0585 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: 2420.82, 0.0128926/step Wall: 2437.99, 0.012983/step, 1.13601 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 1871.3742 3232.1931 3437.3861 766.1016 -39.7630 -1337.1876 0.0000 7767.1983 4827.0425 20524.3453 294.8626 15697.3027 20568.8346 299.1091 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 1824.9895 3249.2542 3422.6926 717.0394 -40.0521 -1330.8284 0.0000 7764.5666 4932.1188 20539.7806 301.2813 15607.6618 20583.1293 299.3440 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 1756.7853 3326.0025 3448.6147 706.9695 -41.3373 -1288.8496 0.0000 7761.7568 4849.6522 20519.5941 296.2437 15669.9419 20553.6145 298.5510 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 1817.6571 3272.9647 3412.7836 712.1404 -40.9006 -1354.2992 0.0000 7779.5887 4893.2992 20493.2339 298.9099 15599.9347 20530.9456 298.3871 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 1799.7469 3307.4419 3477.9034 712.3834 -40.0666 -1353.0392 0.0000 7779.2451 4894.3540 20577.9689 298.9744 15683.6149 20615.7958 300.5105 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 1810.0370 3393.5083 3447.7133 716.0322 -39.5890 -1371.0648 0.0000 7781.4410 4871.0084 20609.0864 297.5483 15738.0780 20641.1529 301.4726 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 1752.0903 3247.2829 3419.5691 708.9417 -40.2372 -1305.8082 0.0000 7779.3044 5040.4318 20601.5748 307.8976 15561.1430 20642.2626 300.8797 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 1854.9598 3286.3016 3469.2388 686.4580 -41.4223 -1379.9897 0.0000 7779.1723 4935.5578 20590.2763 301.4913 15654.7186 20628.9421 301.2622 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 1909.5098 3284.1640 3451.7313 677.6327 -39.9183 -1340.8273 0.0000 7780.2918 4834.4781 20557.0620 295.3168 15722.5839 20594.0699 300.7411 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 1854.8560 3314.0984 3431.8305 732.4416 -40.5461 -1363.9711 0.0000 7773.8819 4930.4928 20633.0840 301.1819 15702.5912 20675.9111 302.8454 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: 2433.72, 0.0128941/step Wall: 2450.97, 0.0129866/step, 1.13272 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 1867.5341 3260.1836 3433.6787 726.3225 -41.5474 -1289.1509 0.0000 7772.2670 4889.8270 20619.1145 298.6978 15729.2875 20656.8814 302.2711 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 1850.5023 3234.1017 3424.2739 699.0255 -41.6528 -1310.5449 0.0000 7780.9289 5030.4472 20667.0817 307.2877 15636.6345 20707.3709 302.8263 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 1851.3058 3325.7611 3450.7685 699.5436 -40.0446 -1336.6432 0.0000 7782.5987 4930.6442 20663.9341 301.1912 15733.2899 20702.5395 303.0467 LDB: ============= START OF LOAD BALANCING ============== 2454.94 LDB: ============== END OF LOAD BALANCING =============== 2454.94 LDB: =============== DONE WITH MIGRATION ================ 2454.94 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 1781.8462 3309.6029 3445.0875 719.4375 -40.6010 -1331.8576 0.0000 7791.8679 4925.1660 20600.5496 300.8566 15675.3836 20640.8991 301.6764 LDB: ============= START OF LOAD BALANCING ============== 2456.26 LDB: ============== END OF LOAD BALANCING =============== 2456.26 LDB: =============== DONE WITH MIGRATION ================ 2456.26 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 1812.1946 3341.5884 3439.9073 707.3777 -40.3721 -1355.4403 0.0000 7791.2182 4907.8832 20604.3570 299.8008 15696.4739 20647.8165 300.2333 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 1806.4003 3284.2121 3416.1470 723.0975 -41.6156 -1333.7062 0.0000 7776.9419 4926.5922 20558.0692 300.9437 15631.4770 20599.8430 299.8504 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 1830.5385 3360.1094 3415.7958 699.5460 -42.3539 -1364.3374 0.0000 7785.1000 4899.4068 20583.8051 299.2830 15684.3984 20624.5814 299.4517 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 1845.6419 3292.3326 3443.3089 693.9772 -41.5120 -1333.0781 0.0000 7778.0533 4934.4439 20613.1677 301.4233 15678.7237 20657.6337 301.2195 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 1890.0879 3256.5853 3435.2795 696.3074 -40.5383 -1349.0250 0.0000 7782.8689 4922.0124 20593.5782 300.6639 15671.5657 20634.3930 300.8014 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 1812.0922 3293.5437 3451.6884 732.6479 -41.1004 -1349.1770 0.0000 7775.8512 4853.1667 20528.7126 296.4584 15675.5459 20565.5111 299.1746 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: 2446.6, 0.0128848/step Wall: 2463.96, 0.0129817/step, 1.12869 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 1837.0741 3267.6725 3427.9530 734.6586 -39.7732 -1338.1625 0.0000 7770.7841 4881.5701 20541.7767 298.1935 15660.2066 20580.5194 299.1106 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 1832.9571 3267.3318 3428.1268 716.5014 -40.4969 -1355.1800 0.0000 7778.3309 4940.9106 20568.4818 301.8183 15627.5711 20606.4463 300.3243 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 1881.5602 3301.7711 3436.1165 699.4429 -40.7280 -1351.5717 0.0000 7777.4164 4878.7316 20582.7389 298.0201 15704.0073 20617.4726 300.4536 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 1797.2970 3271.9815 3445.4408 716.6100 -39.7313 -1318.3689 0.0000 7779.5785 4967.8941 20620.7017 303.4666 15652.8077 20661.1754 300.3365 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 1783.1372 3303.2685 3446.8012 718.8126 -39.9509 -1306.3858 0.0000 7773.6922 4982.0392 20661.4141 304.3307 15679.3750 20701.4144 301.8911 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 1784.5765 3378.8427 3468.8660 720.4193 -40.9670 -1360.2095 0.0000 7772.5002 4923.3504 20647.3786 300.7456 15724.0281 20687.1760 303.3165 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 1821.0223 3253.4839 3433.5876 715.9496 -40.5065 -1338.7260 0.0000 7775.0907 4952.5273 20572.4289 302.5279 15619.9016 20611.0019 300.5199 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 1848.9939 3241.0688 3440.2211 716.8976 -39.9611 -1312.6489 0.0000 7773.0299 4913.1594 20580.7608 300.1231 15667.6015 20623.3174 299.9211 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 1808.0534 3300.3456 3421.8301 696.7345 -40.4204 -1329.1491 0.0000 7771.2175 4890.1519 20518.7635 298.7177 15628.6116 20559.1424 298.6770 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 1821.4602 3305.1535 3442.8018 714.0957 -40.7812 -1386.5508 0.0000 7765.3759 4945.6186 20567.1736 302.1059 15621.5550 20608.0607 299.2428 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: 2459.49, 0.0128864/step Wall: 2476.94, 0.01298/step, 1.12493 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 1859.8322 3225.6939 3480.3934 735.7143 -40.6075 -1317.5200 0.0000 7767.0399 4821.3747 20531.9210 294.5164 15710.5462 20572.3299 299.2024 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 1767.7576 3283.0459 3429.5257 691.1467 -40.9800 -1313.5044 0.0000 7775.1699 4933.1820 20525.3434 301.3462 15592.1614 20568.3887 299.0023 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 1817.5747 3254.7637 3434.9806 729.0304 -42.0851 -1325.6444 0.0000 7785.6142 4881.0067 20535.2408 298.1591 15654.2341 20574.5541 298.5866 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 1805.3353 3326.2653 3449.6560 707.4157 -43.0882 -1334.6241 0.0000 7790.0762 4861.3735 20562.4099 296.9598 15701.0363 20605.4919 298.9266 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 1753.5135 3262.9075 3449.2193 726.6307 -42.2062 -1324.9242 0.0000 7783.1397 4972.5477 20580.8279 303.7509 15608.2801 20618.4878 299.8214 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 1813.7234 3375.4419 3470.3986 675.7515 -42.4550 -1363.0543 0.0000 7783.1146 4915.3941 20628.3148 300.2596 15712.9208 20668.2550 301.7480 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 1855.7075 3240.5666 3457.2414 697.5854 -41.1846 -1368.7689 0.0000 7783.2141 4992.5581 20616.9195 304.9732 15624.3614 20655.3178 302.3875 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 1865.0115 3311.6193 3420.9500 719.2321 -40.6205 -1330.8815 0.0000 7780.9245 4945.2180 20671.4534 302.0814 15726.2354 20709.0449 301.8402 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 1834.4540 3286.1142 3412.8778 721.0259 -41.9561 -1323.1915 0.0000 7776.2870 4954.9200 20620.5313 302.6741 15665.6113 20661.6881 303.1595 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 1807.7068 3361.3991 3386.1720 688.7187 -41.6125 -1344.0710 0.0000 7782.0451 4981.8024 20622.1607 304.3162 15640.3583 20664.3469 302.4035 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: 2472.39, 0.0128998/step Wall: 2489.93, 0.0129941/step, 1.12255 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 1826.0427 3252.8724 3415.3003 704.9153 -42.1139 -1364.4348 0.0000 7777.0870 5013.5323 20583.2014 306.2545 15569.6691 20624.3118 301.6847 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 1805.7762 3393.2404 3454.0212 683.6771 -42.5585 -1382.0622 0.0000 7782.3640 4925.1280 20619.5861 300.8542 15694.4581 20659.2494 302.5402 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 1900.8965 3263.3858 3416.8866 691.3166 -41.1088 -1338.9436 0.0000 7779.2703 4906.5336 20578.2370 299.7184 15671.7034 20618.6564 302.8683 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 1828.0054 3304.3040 3425.0116 700.1701 -41.0816 -1362.4586 0.0000 7781.6872 4906.5747 20542.2129 299.7209 15635.6381 20581.9170 298.4464 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 1856.1991 3291.6039 3429.0844 711.0295 -40.5506 -1377.1254 0.0000 7787.5942 4841.3501 20499.1851 295.7366 15657.8350 20542.0772 298.6535 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 1808.0660 3293.7678 3414.8667 693.1495 -40.6010 -1338.2112 0.0000 7773.4611 4930.6599 20535.1589 301.1922 15604.4990 20572.9414 298.7021 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 1809.8482 3350.0415 3416.7993 697.0893 -40.2968 -1346.3656 0.0000 7782.1304 4876.3852 20545.6315 297.8768 15669.2462 20578.0487 300.2112 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 1802.2312 3323.2625 3460.6385 704.0368 -40.6065 -1363.5760 0.0000 7783.0263 4883.8470 20552.8598 298.3326 15669.0128 20592.1731 300.0258 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 1823.2499 3320.5752 3436.7218 694.3327 -41.8448 -1350.0190 0.0000 7775.6914 4896.2668 20554.9739 299.0912 15658.7071 20596.9902 300.6265 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 1842.6358 3331.0279 3457.6151 718.7318 -40.7021 -1348.9296 0.0000 7765.3635 4917.7360 20643.4786 300.4027 15725.7426 20679.4422 301.0180 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: 2485.33, 0.0129427/step Wall: 2502.97, 0.0130408/step, 1.12296 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 1778.5664 3376.4277 3420.1950 666.3836 -40.8598 -1359.6842 0.0000 7763.4605 4976.0717 20580.5610 303.9662 15604.4893 20626.1919 301.1527 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 1849.1547 3265.4494 3425.8245 741.2335 -40.0417 -1345.7582 0.0000 7764.1745 4944.5122 20604.5489 302.0383 15660.0367 20641.8747 301.4915 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 1874.1569 3294.5288 3447.0350 723.5039 -40.0895 -1382.6677 0.0000 7778.0504 4876.3411 20570.8590 297.8741 15694.5179 20609.1460 301.3069 LDB: ============= START OF LOAD BALANCING ============== 2506.96 LDB: ============== END OF LOAD BALANCING =============== 2506.96 LDB: =============== DONE WITH MIGRATION ================ 2506.96 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 1869.7688 3254.1326 3429.5989 781.1151 -40.1746 -1365.9652 0.0000 7771.0523 4864.4021 20563.9301 297.1448 15699.5280 20604.9730 300.5914 LDB: ============= START OF LOAD BALANCING ============== 2508.28 LDB: ============== END OF LOAD BALANCING =============== 2508.28 LDB: =============== DONE WITH MIGRATION ================ 2508.28 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 1861.0440 3302.7294 3426.2955 685.8887 -40.2595 -1356.6831 0.0000 7774.9702 4896.2539 20550.2389 299.0904 15653.9850 20591.2197 299.1849 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 1769.2418 3329.1442 3451.7818 708.5575 -40.7215 -1375.7542 0.0000 7775.4866 4935.3344 20553.0707 301.4777 15617.7364 20597.2326 299.9638 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 1784.4381 3365.6161 3397.8192 716.5620 -40.8274 -1350.6725 0.0000 7781.7915 4877.4958 20532.2228 297.9446 15654.7270 20572.1790 299.6994 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 1761.9094 3314.7593 3391.8200 718.4052 -40.8036 -1326.4257 0.0000 7774.5240 4926.8310 20521.0196 300.9583 15594.1885 20559.4754 297.4967 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 1794.4346 3330.3939 3421.9850 698.2800 -39.9749 -1349.1816 0.0000 7775.7081 4899.7031 20531.3482 299.3011 15631.6450 20572.9596 299.9172 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 1756.4632 3352.9676 3437.2978 701.7120 -40.2936 -1357.2890 0.0000 7777.3195 4898.7024 20526.8797 299.2400 15628.1774 20565.8563 299.1980 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: 2498.27, 0.0129441/step Wall: 2516.01, 0.0130392/step, 1.1192 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 1789.0917 3315.9105 3430.2998 710.9715 -39.3980 -1359.7922 0.0000 7772.8963 4870.2969 20490.2765 297.5048 15619.9795 20531.2682 299.9536 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 1781.1573 3297.3365 3410.0650 692.1462 -38.3463 -1302.2290 0.0000 7772.8292 4880.6574 20493.6165 298.1377 15612.9591 20533.9615 297.8723 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 1765.3922 3333.9264 3395.3756 696.5169 -38.7351 -1346.6590 0.0000 7784.8054 4866.3722 20456.9946 297.2651 15590.6223 20498.1114 296.9111 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 1820.1987 3296.8362 3388.9053 718.3076 -39.3297 -1341.5707 0.0000 7781.9517 4829.1335 20454.4326 294.9904 15625.2990 20496.4747 295.7992 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 1767.5295 3282.7416 3431.7672 721.6942 -39.6922 -1342.7610 0.0000 7784.1804 4882.0621 20487.5218 298.2235 15605.4597 20524.1488 296.8053 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 1820.9971 3331.8576 3379.7991 702.8219 -38.3286 -1340.4393 0.0000 7787.8809 4795.1764 20439.7652 292.9161 15644.5888 20474.7718 294.8309 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 1806.2950 3302.0227 3412.8447 685.5860 -38.5400 -1282.9908 0.0000 7782.9888 4819.8747 20488.0811 294.4248 15668.2064 20528.8930 296.1808 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 1754.8071 3308.6721 3382.8194 710.7588 -38.8491 -1310.9800 0.0000 7788.6661 4903.3461 20499.2405 299.5237 15595.8944 20543.3224 298.4047 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 1822.1803 3359.5619 3398.4774 685.4862 -39.7078 -1309.5585 0.0000 7784.3994 4815.8698 20516.7088 294.1801 15700.8390 20550.8369 297.8883 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 1813.2672 3332.6361 3448.9425 688.0615 -40.5172 -1315.7425 0.0000 7791.0993 4908.0573 20625.8042 299.8115 15717.7469 20666.0028 300.1697 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: 2511.15, 0.0128731/step Wall: 2528.98, 0.0129704/step, 1.10969 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 1786.7612 3295.5727 3444.2966 698.9512 -39.1688 -1352.8890 0.0000 7787.6099 4957.1561 20578.2899 302.8107 15621.1338 20617.0870 300.2151 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 1775.6085 3302.5398 3399.5379 694.6803 -38.9314 -1269.8020 0.0000 7783.8262 4921.0923 20568.5516 300.6077 15647.4593 20609.9258 300.4451 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 1767.7135 3230.6239 3443.5873 693.7444 -38.7225 -1313.9226 0.0000 7777.1395 4975.9593 20536.1227 303.9593 15560.1635 20578.2216 297.9457 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 1790.2270 3342.5409 3442.9812 696.0025 -39.2610 -1325.3798 0.0000 7778.8879 4853.8528 20539.8514 296.5003 15685.9986 20581.2865 299.0176 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 1809.4703 3314.4598 3439.8430 714.1136 -39.9017 -1330.7134 0.0000 7776.8219 4943.0596 20627.1531 301.9496 15684.0935 20665.9019 299.7608 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 1806.7856 3311.2305 3431.1172 699.9700 -39.1573 -1306.7631 0.0000 7772.2233 4922.9532 20598.3594 300.7214 15675.4062 20637.4030 301.8888 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 1826.3984 3290.1778 3437.6023 696.7222 -39.2953 -1340.9679 0.0000 7776.6841 4931.5782 20578.8997 301.2482 15647.3215 20616.4714 301.5361 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 1837.0981 3352.0755 3434.8243 709.4755 -39.0651 -1342.8638 0.0000 7775.3606 4796.4049 20523.3100 292.9911 15726.9051 20564.1612 300.4099 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 1787.6212 3332.2088 3411.9847 693.5476 -39.3044 -1301.0002 0.0000 7771.2860 4869.1329 20525.4767 297.4337 15656.3437 20561.4220 299.4077 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 1779.7806 3302.3152 3418.9048 697.6150 -39.0066 -1303.9070 0.0000 7769.3691 4942.3104 20567.3817 301.9038 15625.0712 20608.4745 300.0296 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: 2524.03, 0.0128786/step Wall: 2541.96, 0.0129758/step, 1.10655 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 1836.9700 3395.2313 3405.0024 693.1072 -39.0255 -1330.4236 0.0000 7778.4398 4901.0167 20640.3184 299.3814 15739.3016 20679.5941 299.6386 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 1831.1733 3246.5330 3405.0310 752.2569 -38.8670 -1304.0703 0.0000 7775.0924 4932.0042 20599.1535 301.2743 15667.1493 20639.3233 300.7604 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 1813.6577 3315.3983 3418.6502 706.1323 -38.9376 -1310.4523 0.0000 7773.7952 4856.7598 20535.0037 296.6779 15678.2438 20574.0563 299.0523 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 1796.3845 3302.7623 3379.9834 702.2217 -40.7310 -1329.5820 0.0000 7775.1303 4873.5061 20459.6754 297.7009 15586.1693 20504.7071 299.7031 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 1791.7081 3300.9435 3430.4924 701.1549 -40.8496 -1338.2895 0.0000 7781.8537 4918.6484 20545.6618 300.4584 15627.0134 20590.2724 298.1438 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 1805.1453 3293.9288 3399.0804 724.8684 -40.7130 -1321.1946 0.0000 7787.1164 4927.1222 20575.3540 300.9760 15648.2318 20616.2853 298.4442 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 1836.3609 3362.3198 3389.2238 708.2812 -40.7183 -1368.4757 0.0000 7798.4247 4810.6836 20496.0999 293.8633 15685.4163 20533.5395 298.5101 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 1791.1488 3276.7841 3434.1842 701.1008 -39.4740 -1304.4386 0.0000 7787.6808 4797.2120 20444.1982 293.0404 15646.9861 20482.8507 296.2888 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 1854.8525 3301.8357 3395.3462 740.7281 -40.4689 -1374.7558 0.0000 7786.5136 4819.2607 20483.3121 294.3873 15664.0514 20522.4436 296.2778 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 1774.5070 3248.7911 3381.4621 696.2724 -41.4801 -1282.8536 0.0000 7784.3839 4901.0355 20462.1183 299.3825 15561.0829 20505.1551 297.4097 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: 2536.91, 0.0128811/step Wall: 2554.93, 0.0129744/step, 1.10283 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 1799.6042 3252.1297 3375.6229 710.1200 -41.2316 -1361.9151 0.0000 7783.0852 4817.0221 20334.4374 294.2505 15517.4153 20372.9953 294.9816 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 1823.5045 3265.3942 3386.9911 705.4020 -40.0722 -1324.5619 0.0000 7772.4145 4846.2157 20435.2880 296.0338 15589.0723 20473.5696 293.4378 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 1836.4994 3305.1552 3399.5342 693.8596 -39.8453 -1342.2608 0.0000 7776.3604 4851.5779 20480.8804 296.3614 15629.3025 20513.7099 297.7331 LDB: ============= START OF LOAD BALANCING ============== 2558.91 LDB: ============== END OF LOAD BALANCING =============== 2558.91 LDB: =============== DONE WITH MIGRATION ================ 2558.91 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 1821.8070 3254.9417 3411.3657 740.8682 -40.6925 -1344.0481 0.0000 7772.7995 4975.4727 20592.5141 303.9296 15617.0414 20639.0658 299.3327 LDB: ============= START OF LOAD BALANCING ============== 2560.24 LDB: ============== END OF LOAD BALANCING =============== 2560.24 LDB: =============== DONE WITH MIGRATION ================ 2560.24 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 1835.4004 3324.7595 3420.2506 677.4056 -40.2574 -1343.0417 0.0000 7775.6423 4857.0663 20507.2255 296.6966 15650.1592 20549.4507 298.4532 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 1797.8636 3304.2475 3438.4745 710.9456 -40.5360 -1325.2892 0.0000 7768.0663 4807.4778 20461.2501 293.6675 15653.7723 20500.9536 296.8717 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 1825.4191 3294.8468 3420.9453 703.5086 -41.3677 -1338.4700 0.0000 7763.2197 4817.5790 20445.6810 294.2845 15628.1020 20490.3131 296.2779 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 1792.9239 3236.7499 3423.0658 707.0302 -39.4197 -1322.2677 0.0000 7762.2869 4841.3199 20401.6891 295.7348 15560.3692 20446.9746 296.7879 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 1791.0944 3299.8194 3396.4180 711.6147 -41.0415 -1316.3401 0.0000 7760.4811 4872.8574 20474.9035 297.6612 15602.0461 20519.0184 295.8932 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 1769.3579 3229.4716 3453.6951 711.5854 -40.2428 -1341.6543 0.0000 7768.3101 5003.8174 20554.3404 305.6610 15550.5230 20599.0227 300.6627 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: 2549.85, 0.0129429/step Wall: 2567.97, 0.0130399/step, 1.10477 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 1851.5746 3289.6299 3428.3345 726.2097 -41.6578 -1349.4356 0.0000 7776.4716 4908.4228 20589.5496 299.8338 15681.1268 20627.6029 301.2304 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 1805.0692 3267.1718 3407.4851 738.5558 -41.8996 -1296.0094 0.0000 7770.3740 4994.4336 20645.1805 305.0878 15650.7469 20686.3932 300.4138 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 1830.6587 3314.6943 3396.7800 727.8809 -42.2421 -1344.8641 0.0000 7781.2553 4972.7938 20636.9567 303.7659 15664.1629 20678.8530 303.4678 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 1852.9136 3356.2101 3403.8798 690.2118 -39.4682 -1354.4161 0.0000 7780.8921 4948.3783 20638.6013 302.2745 15690.2230 20677.0498 303.3804 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 1875.6466 3377.7366 3433.8331 710.7067 -39.4823 -1337.4274 0.0000 7782.9932 4870.2904 20674.2968 297.5044 15804.0064 20709.0423 303.2664 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 1886.6252 3331.5801 3445.8433 710.0501 -39.3107 -1351.2051 0.0000 7786.9782 4920.9015 20691.4625 300.5961 15770.5610 20725.2144 303.7457 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 1832.6976 3355.3715 3436.6561 714.2614 -40.0459 -1331.8115 0.0000 7784.9642 4897.0242 20649.1175 299.1375 15752.0934 20685.8432 302.8905 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 1847.3780 3306.1996 3436.5093 729.9426 -41.2135 -1313.9677 0.0000 7780.0879 4939.2434 20684.1795 301.7165 15744.9362 20720.6404 302.5778 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 1869.6025 3369.8307 3434.3002 687.4158 -40.1613 -1344.8315 0.0000 7783.8480 4840.7486 20600.7530 295.6999 15760.0045 20641.5451 301.5986 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 1814.9502 3320.3932 3414.5132 704.0553 -40.1616 -1333.5391 0.0000 7786.7679 4934.4347 20601.4138 301.4227 15666.9791 20644.2168 300.4515 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: 2562.71, 0.0128644/step Wall: 2580.93, 0.0129595/step, 1.09436 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 1825.5268 3339.2965 3437.7000 702.9086 -39.8891 -1362.4506 0.0000 7791.0254 4893.8656 20587.9832 298.9445 15694.1177 20635.3867 299.7153 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 1765.1721 3384.8642 3414.5768 690.6797 -39.4351 -1340.2391 0.0000 7786.0249 4886.4309 20548.0744 298.4904 15661.6435 20586.4731 298.9532 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 1800.5333 3300.4244 3416.3027 731.0071 -40.3900 -1336.1561 0.0000 7789.1126 4889.2495 20550.0836 298.6626 15660.8340 20588.7751 299.1234 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 1791.8562 3352.0989 3421.3700 711.5438 -39.9597 -1342.8560 0.0000 7784.0804 4890.4787 20568.6123 298.7377 15678.1336 20614.3143 299.4021 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 1756.3300 3325.1849 3400.2583 714.7940 -39.1236 -1344.0761 0.0000 7781.5095 4932.3015 20527.1784 301.2924 15594.8769 20568.4044 299.0624 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 1809.8692 3333.9699 3399.5542 685.1140 -39.0704 -1386.9336 0.0000 7784.4938 4915.3064 20502.3034 300.2543 15586.9969 20542.6353 298.4415 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 1792.3513 3264.7638 3432.8465 750.3758 -39.3063 -1362.1446 0.0000 7783.4268 4877.7875 20500.1007 297.9624 15622.3132 20538.0568 299.1538 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 1792.0575 3335.8313 3393.9948 700.8523 -39.7516 -1309.2725 0.0000 7772.4687 4859.8739 20506.0544 296.8681 15646.1804 20541.6200 298.0717 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 1812.9038 3257.3587 3455.3958 714.8983 -39.6021 -1363.5823 0.0000 7777.2384 4915.1508 20529.7614 300.2448 15614.6106 20567.8522 299.2370 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 1770.6569 3304.6062 3411.4034 709.3258 -40.4024 -1326.5288 0.0000 7776.8022 4891.5001 20497.3634 298.8000 15605.8634 20532.7007 298.0215 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: 2575.59, 0.012874/step Wall: 2593.9, 0.0129702/step, 1.09166 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 1772.4056 3328.2195 3418.9805 710.8017 -39.5625 -1314.0742 0.0000 7775.5748 4884.7950 20537.1402 298.3905 15652.3453 20577.3430 298.6181 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 1775.3608 3347.9650 3399.1243 678.9995 -40.0278 -1348.2238 0.0000 7784.7822 4956.7904 20554.7707 302.7883 15597.9802 20594.4668 299.4085 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 1779.8766 3305.3851 3423.8572 724.4343 -40.6952 -1280.9494 0.0000 7776.7288 4901.7505 20590.3880 299.4262 15688.6375 20630.5934 300.2068 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 1789.5329 3275.0579 3442.2247 715.7235 -40.7638 -1354.9933 0.0000 7785.8047 4960.6119 20573.1986 303.0218 15612.5867 20607.7952 301.3828 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 1844.0042 3278.2556 3404.8514 717.9974 -41.1942 -1318.7305 0.0000 7784.1132 4890.7506 20560.0477 298.7543 15669.2971 20595.8866 300.3984 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 1791.6180 3283.1242 3408.2774 726.6277 -41.4524 -1404.3891 0.0000 7778.9019 4962.6076 20505.3152 303.1437 15542.7076 20548.7259 297.8730 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 1746.7355 3311.8099 3428.2393 711.8981 -40.8833 -1304.1744 0.0000 7774.1844 4879.8694 20507.6791 298.0896 15627.8097 20549.1535 298.6698 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 1757.7812 3270.9762 3420.2939 729.7326 -41.1778 -1318.3920 0.0000 7774.1808 4868.8353 20462.2303 297.4156 15593.3950 20501.4763 298.3216 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 1799.7544 3324.8045 3438.2275 729.6688 -40.2916 -1341.4526 0.0000 7776.2210 4834.5243 20521.4563 295.3197 15686.9320 20559.9451 298.0334 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 1745.0994 3377.5160 3383.9666 729.6840 -40.5806 -1349.6191 0.0000 7769.1866 4869.9319 20485.1848 297.4825 15615.2530 20523.8356 299.0410 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: 2588.48, 0.0128893/step Wall: 2606.89, 0.0129854/step, 1.08933 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 1778.3448 3318.8526 3417.8891 710.2544 -40.5546 -1336.9262 0.0000 7763.9047 4873.8553 20485.6201 297.7222 15611.7649 20522.3678 299.8625 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 1807.0789 3321.8256 3416.7935 704.1473 -40.0429 -1365.3936 0.0000 7779.0605 4863.2430 20486.7122 297.0739 15623.4692 20527.2554 297.3399 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 1772.2508 3332.0420 3417.3912 709.5666 -40.5438 -1341.7155 0.0000 7779.7317 4868.9485 20497.6714 297.4225 15628.7230 20533.5877 297.9075 LDB: ============= START OF LOAD BALANCING ============== 2610.86 LDB: ============== END OF LOAD BALANCING =============== 2610.86 LDB: =============== DONE WITH MIGRATION ================ 2610.86 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 1807.0312 3304.2717 3426.3487 699.0313 -40.2423 -1341.6053 0.0000 7788.2770 4839.3589 20482.4712 295.6150 15643.1123 20518.4062 299.0790 LDB: ============= START OF LOAD BALANCING ============== 2612.18 LDB: ============== END OF LOAD BALANCING =============== 2612.18 LDB: =============== DONE WITH MIGRATION ================ 2612.18 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 1793.7815 3314.8678 3404.4459 705.0027 -40.6557 -1317.7102 0.0000 7778.7805 4850.7534 20489.2658 296.3110 15638.5124 20528.8558 299.0404 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 1862.4129 3306.8983 3400.3956 702.2847 -41.6671 -1371.4914 0.0000 7788.6003 4853.3645 20500.7977 296.4705 15647.4332 20540.5932 297.7700 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 1754.6135 3322.5555 3405.4381 695.5532 -41.5221 -1321.8896 0.0000 7772.0186 4875.6155 20462.3828 297.8297 15586.7673 20501.7733 297.8968 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 1836.5029 3341.6252 3413.6009 689.6146 -40.6727 -1368.9217 0.0000 7776.0973 4853.3439 20501.1904 296.4693 15647.8465 20542.3655 298.4628 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 1757.1724 3307.7073 3394.9916 724.8269 -40.4060 -1333.2103 0.0000 7768.2137 4921.4050 20500.7006 300.6268 15579.2956 20542.6296 299.2124 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 1775.6743 3328.9898 3414.5052 746.8593 -39.6889 -1388.2559 0.0000 7768.7193 4909.4041 20516.2073 299.8937 15606.8031 20552.4999 299.0012 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: 2601.41, 0.0129329/step Wall: 2619.91, 0.0130271/step, 1.08921 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 1817.4787 3325.6811 3401.7737 675.7012 -39.6257 -1332.2601 0.0000 7769.0361 4822.8598 20440.6449 294.6071 15617.7851 20478.4526 298.3110 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 1795.0707 3330.5390 3387.6792 709.2128 -38.4940 -1378.2301 0.0000 7768.9573 4895.9397 20470.6747 299.0712 15574.7350 20515.6532 295.9426 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 1828.5966 3295.0107 3376.0074 700.5235 -38.2058 -1340.1388 0.0000 7771.5377 4871.8283 20465.1596 297.5984 15593.3312 20502.5594 296.7119 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 1803.6994 3296.5483 3377.7012 711.5962 -38.9204 -1346.9302 0.0000 7769.7126 4882.6846 20456.0918 298.2616 15573.4072 20493.8350 297.8660 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 1818.3310 3318.3309 3377.9857 699.6107 -40.1296 -1374.4491 0.0000 7778.4187 4946.6498 20524.7480 302.1689 15578.0982 20567.7853 298.5490 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 1845.2188 3362.1428 3378.9568 703.0960 -39.6671 -1334.6176 0.0000 7775.7235 4894.2554 20585.1084 298.9684 15690.8531 20622.1935 299.5487 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 1780.9240 3358.9777 3396.2282 744.2030 -38.8739 -1348.4187 0.0000 7768.6511 4931.4174 20593.1088 301.2384 15661.6914 20633.7674 300.5383 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 1833.2789 3396.0351 3430.6246 698.4774 -39.3099 -1341.6610 0.0000 7769.7391 4834.1854 20581.3697 295.2990 15747.1843 20616.8409 300.5253 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 1777.6032 3288.0736 3443.9538 732.6831 -38.8401 -1331.7614 0.0000 7770.5084 5015.9540 20658.1746 306.4024 15642.2206 20696.6031 303.0813 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 1850.6925 3388.2603 3464.2283 687.9469 -39.5570 -1376.0682 0.0000 7772.0997 4976.5077 20724.1103 303.9928 15747.6026 20765.0045 303.8920 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: 2614.31, 0.0128994/step Wall: 2632.92, 0.013007/step, 1.08391 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 1878.7963 3333.9775 3451.7176 735.2267 -40.0666 -1380.0506 0.0000 7771.0442 4853.6631 20604.3081 296.4888 15750.6450 20642.1952 302.1965 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 1823.8258 3363.1464 3424.9759 711.5139 -40.5129 -1341.9503 0.0000 7763.1644 4893.3513 20597.5144 298.9131 15704.1632 20642.4227 300.5792 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 1787.5290 3241.4776 3428.5839 720.8942 -40.5820 -1295.5671 0.0000 7762.8344 5018.8164 20623.9863 306.5772 15605.1699 20666.8995 300.8650 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 1857.7259 3358.6819 3405.7991 729.8179 -41.1508 -1343.0137 0.0000 7764.4639 4903.7481 20636.0723 299.5482 15732.3242 20670.4187 302.1537 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 1796.4850 3264.1093 3429.3297 740.1409 -42.2291 -1325.9246 0.0000 7771.3859 5015.4431 20648.7401 306.3712 15633.2971 20690.3901 302.5616 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 1821.8057 3298.9581 3442.7714 703.7497 -41.8901 -1375.5730 0.0000 7777.2447 4953.9278 20580.9943 302.6135 15627.0664 20628.0250 301.7053 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 1815.7597 3298.4719 3422.1481 696.6854 -40.8751 -1316.6752 0.0000 7774.6227 4852.7018 20502.8393 296.4300 15650.1375 20539.2512 299.1314 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 1802.1862 3278.7763 3440.6955 716.8931 -41.2537 -1330.9327 0.0000 7776.0797 4904.9190 20547.3634 299.6198 15642.4444 20591.0805 298.7231 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 1829.4537 3334.3344 3401.9916 723.7198 -42.1271 -1352.0982 0.0000 7779.1630 4881.6513 20556.0884 298.1984 15674.4372 20595.1885 299.5659 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 1808.1624 3243.3360 3431.9748 723.3226 -41.6175 -1312.4248 0.0000 7776.6469 4890.6699 20520.0703 298.7493 15629.4003 20564.3686 299.2763 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: 2627.19, 0.0128758/step Wall: 2645.89, 0.0129681/step, 1.07707 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 203000 1808.5634 3219.0820 3418.9629 715.6611 -39.9708 -1319.5033 0.0000 7777.3528 4907.1022 20487.2503 299.7531 15580.1481 20530.3058 298.9275 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 1778.8179 3239.1941 3426.4360 707.6233 -40.2062 -1315.7678 0.0000 7775.9819 4878.1159 20450.1951 297.9825 15572.0791 20489.2182 296.6573 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 1772.2434 3225.0838 3403.2612 694.7044 -40.6129 -1287.6248 0.0000 7779.7182 4905.9797 20452.7529 299.6845 15546.7732 20491.9376 297.5069 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 1785.2614 3309.5796 3419.0758 687.8059 -41.0432 -1360.1961 0.0000 7789.5925 4786.0979 20376.1740 292.3615 15590.0761 20417.8536 294.1532 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 1771.7168 3256.6791 3403.4408 681.5859 -40.8871 -1291.8140 0.0000 7775.5941 4909.0609 20465.3766 299.8728 15556.3157 20509.0097 295.3662 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 1791.3883 3323.7143 3387.8045 733.6740 -40.6646 -1398.6122 0.0000 7772.3758 4902.3303 20472.0103 299.4616 15569.6801 20505.3688 296.2820 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 1803.0427 3256.5890 3372.5052 693.8319 -40.4311 -1335.4553 0.0000 7768.6859 4823.6074 20342.3757 294.6528 15518.7684 20377.0419 296.1121 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 1805.6014 3326.9684 3413.3215 686.2587 -39.4521 -1358.5039 0.0000 7772.7958 4772.9491 20379.9388 291.5583 15606.9898 20415.5381 294.1226 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 1782.0151 3201.7255 3403.2075 727.3172 -39.0750 -1314.7930 0.0000 7774.2459 4855.3799 20390.0231 296.5936 15534.6432 20430.9259 296.3411 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 1763.6720 3275.1072 3468.3063 707.7326 -40.3093 -1305.2125 0.0000 7778.1635 4818.8588 20466.3187 294.3627 15647.4599 20503.2592 295.1205 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: 2640.04, 0.012854/step Wall: 2658.84, 0.0129504/step, 1.07201 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 204000 1831.9396 3264.2386 3415.2873 739.5894 -39.2234 -1369.7131 0.0000 7782.5728 4822.8191 20447.5102 294.6046 15624.6912 20478.1325 296.5326 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 1781.3588 3258.5813 3417.6206 693.6041 -39.8991 -1305.7682 0.0000 7773.6645 4809.9977 20389.1596 293.8214 15579.1619 20427.1354 296.4264 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 1745.0959 3282.8742 3440.9622 708.4238 -39.2155 -1347.0494 0.0000 7767.8965 4780.4900 20339.4776 292.0189 15558.9876 20381.0494 295.9606 LDB: ============= START OF LOAD BALANCING ============== 2662.8 LDB: ============== END OF LOAD BALANCING =============== 2662.8 LDB: =============== DONE WITH MIGRATION ================ 2662.8 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 1788.5040 3254.0935 3391.0832 709.2730 -39.9471 -1367.2090 0.0000 7773.7981 4791.7105 20301.3063 292.7043 15509.5958 20339.6062 292.4617 LDB: ============= START OF LOAD BALANCING ============== 2664.12 LDB: ============== END OF LOAD BALANCING =============== 2664.12 LDB: =============== DONE WITH MIGRATION ================ 2664.12 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 1739.7658 3251.0696 3422.7710 690.1051 -41.4170 -1333.3512 0.0000 7773.5145 4873.3640 20375.8218 297.6922 15502.4578 20416.9284 291.8420 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 1718.8502 3254.1148 3450.9139 713.9576 -40.1887 -1337.1635 0.0000 7769.1759 4791.6878 20321.3480 292.7030 15529.6602 20363.6587 292.7994 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 1759.7540 3261.2102 3408.7750 720.0278 -39.0021 -1323.5176 0.0000 7763.3529 4817.0708 20367.6710 294.2535 15550.6002 20408.7412 294.0581 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 1814.3346 3264.8954 3431.5545 736.3300 -38.9058 -1348.0661 0.0000 7762.6795 4787.2203 20410.0423 292.4301 15622.8220 20447.2436 295.0826 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 1744.0361 3302.6690 3470.7500 730.5346 -39.2557 -1356.1551 0.0000 7762.8069 4838.4181 20453.8040 295.5575 15615.3859 20494.4536 297.3806 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 1784.4714 3309.8253 3429.8186 712.3983 -40.0066 -1334.7936 0.0000 7759.0644 4864.7818 20485.5596 297.1680 15620.7778 20519.5510 298.5108 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: 2652.93, 0.0128917/step Wall: 2671.82, 0.0129858/step, 1.07132 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 205000 1814.2367 3306.2811 3442.4235 710.9834 -39.3926 -1352.0596 0.0000 7766.8256 4866.2776 20515.5758 297.2593 15649.2982 20551.1447 297.7356 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 1863.0613 3321.7214 3426.6186 709.2119 -39.7144 -1369.0430 0.0000 7777.6068 4851.1700 20540.6325 296.3365 15689.4626 20578.2030 300.3598 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 1752.8686 3334.1157 3445.0908 693.0578 -39.8539 -1337.5255 0.0000 7772.2078 4954.5737 20574.5350 302.6529 15619.9613 20618.4438 299.2815 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 1806.7384 3274.5917 3440.5099 692.2343 -40.5273 -1360.2727 0.0000 7774.0389 5022.8027 20610.1159 306.8207 15587.3132 20656.4450 301.1912 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 1837.8839 3416.8372 3433.8468 706.9091 -41.0197 -1381.9466 0.0000 7776.6393 4973.2608 20722.4109 303.7945 15749.1501 20764.7324 304.2538 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 1799.0689 3363.4172 3416.7584 698.9097 -39.5563 -1358.0236 0.0000 7770.6997 5009.8531 20661.1272 306.0297 15651.2741 20706.0391 304.0106 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 1835.8094 3330.2042 3424.9511 723.3424 -39.1819 -1389.2710 0.0000 7765.9850 4932.4829 20584.3220 301.3035 15651.8392 20627.3131 301.0784 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 1824.9347 3342.9435 3430.6961 689.1888 -39.4062 -1353.3854 0.0000 7768.0826 4926.7657 20589.8199 300.9543 15663.0541 20632.5998 300.6445 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 1852.8304 3417.0558 3469.4803 686.3961 -39.1936 -1362.3020 0.0000 7764.4239 4855.9693 20644.6603 296.6296 15788.6909 20683.3668 302.0136 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 1815.9766 3358.2445 3405.5214 731.3333 -40.5903 -1385.2955 0.0000 7765.1665 4987.3121 20637.6686 304.6528 15650.3565 20680.1775 302.7565 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: 2665.83, 0.0128946/step Wall: 2684.81, 0.0129906/step, 1.06812 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 206000 1920.7147 3318.2874 3454.3665 713.2257 -40.8050 -1358.9665 0.0000 7762.2069 4875.5612 20644.5909 297.8264 15769.0297 20683.2814 301.8422 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 1856.4756 3407.2427 3414.7393 697.2007 -40.0113 -1381.6693 0.0000 7764.2653 4895.7938 20614.0367 299.0623 15718.2429 20653.8440 302.2994 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 1831.4123 3300.7586 3430.5401 725.6788 -38.1907 -1324.6341 0.0000 7767.2439 4957.8901 20650.6992 302.8555 15692.8091 20700.9826 302.0233 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 1800.2024 3277.5571 3457.7920 717.7354 -38.5288 -1355.7405 0.0000 7771.7342 4999.5847 20630.3365 305.4025 15630.7518 20678.1348 301.1052 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 1766.6269 3337.3720 3409.2673 711.0110 -39.5792 -1373.9642 0.0000 7779.0219 5020.8214 20610.5771 306.6997 15589.7557 20650.5436 301.9914 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 1811.5052 3270.8658 3446.0502 732.2630 -39.0791 -1330.1301 0.0000 7776.9382 4909.1942 20577.6074 299.8809 15668.4132 20617.3165 301.2317 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 1794.8261 3255.8106 3442.4118 724.3325 -38.7831 -1288.0200 0.0000 7774.9344 4966.0808 20631.5930 303.3559 15665.5122 20670.7115 300.8868 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 1824.0778 3375.7830 3455.1436 681.8840 -38.7943 -1362.3514 0.0000 7784.4618 4867.3425 20587.5469 297.3244 15720.2044 20623.0625 300.7927 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 1816.9767 3381.1021 3433.2650 670.2321 -38.7922 -1362.1553 0.0000 7778.4273 4891.8048 20570.8604 298.8187 15679.0556 20615.9129 299.0900 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 1799.7404 3367.3395 3442.3320 703.0396 -40.0001 -1359.7267 0.0000 7785.9525 4973.3785 20672.0557 303.8016 15698.6771 20711.9834 301.5219 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: 2678.71, 0.0128857/step Wall: 2697.8, 0.0129809/step, 1.06371 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 207000 1818.7553 3355.0050 3474.8178 744.1759 -39.1915 -1401.1718 0.0000 7786.9905 4985.3290 20724.7103 304.5316 15739.3813 20760.7645 303.9372 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 1816.3873 3280.2426 3428.9593 711.7148 -39.2420 -1335.1480 0.0000 7792.0861 5047.7051 20702.7053 308.3419 15655.0002 20746.7682 303.7037 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 1848.8800 3327.0629 3470.1015 697.3760 -40.8852 -1319.2519 0.0000 7788.4113 4961.1075 20732.8022 303.0521 15771.6947 20772.9929 303.6473 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 1810.6553 3240.5118 3476.5903 740.1231 -40.0560 -1309.7460 0.0000 7791.6562 4978.2592 20687.9941 304.0998 15709.7349 20725.2673 304.2686 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 1818.8266 3308.7176 3465.1428 718.6609 -40.7502 -1318.1616 0.0000 7782.9725 4912.1871 20647.5958 300.0637 15735.4086 20688.1900 302.2120 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 1835.4279 3415.4097 3469.1449 710.2746 -39.9055 -1353.0529 0.0000 7778.7321 4957.6845 20773.7153 302.8430 15816.0307 20816.0181 304.0781 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 1814.1966 3341.8044 3470.3309 720.3672 -40.5372 -1355.0842 0.0000 7773.8836 4962.1961 20687.1572 303.1186 15724.9612 20725.3505 304.6616 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 1818.3325 3271.1312 3470.4593 747.3492 -41.3840 -1346.5258 0.0000 7774.7184 4972.3487 20666.4295 303.7387 15694.0808 20708.5315 303.6882 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 1801.9173 3332.6555 3444.2479 707.5983 -40.5233 -1309.4496 0.0000 7769.4251 4895.3508 20601.2220 299.0353 15705.8712 20639.9629 303.7207 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 1802.3990 3294.5993 3479.0309 719.6618 -39.7328 -1349.6768 0.0000 7768.2019 4897.4962 20571.9795 299.1663 15674.4834 20609.9680 301.4936 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: 2691.61, 0.0129024/step Wall: 2710.79, 0.012998/step, 1.06151 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 208000 1774.6249 3268.5149 3433.8507 726.8868 -39.6349 -1352.2554 0.0000 7761.5982 4995.5757 20569.1610 305.1576 15573.5853 20615.7357 301.0459 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 1810.2363 3244.2615 3456.7028 726.0515 -39.7537 -1331.4188 0.0000 7764.4923 4857.6791 20488.2510 296.7341 15630.5719 20527.4176 299.5282 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 1775.1203 3286.7094 3483.3196 726.4428 -39.4071 -1355.4898 0.0000 7761.5498 4876.5217 20514.7666 297.8851 15638.2449 20554.9567 298.2491 LDB: ============= START OF LOAD BALANCING ============== 2714.77 LDB: ============== END OF LOAD BALANCING =============== 2714.77 LDB: =============== DONE WITH MIGRATION ================ 2714.77 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 1791.4412 3285.2909 3417.5189 696.9295 -39.2021 -1350.8882 0.0000 7761.8493 4972.0216 20534.9612 303.7188 15562.9396 20575.8546 298.5172 LDB: ============= START OF LOAD BALANCING ============== 2716.08 LDB: ============== END OF LOAD BALANCING =============== 2716.08 LDB: =============== DONE WITH MIGRATION ================ 2716.08 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 1822.5605 3300.0207 3481.1341 717.6073 -39.1020 -1366.5290 0.0000 7780.4683 4830.4584 20526.6182 295.0713 15696.1599 20564.8443 299.1608 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 1805.3221 3297.3186 3439.0945 696.4494 -39.0110 -1301.3606 0.0000 7779.1280 4892.0600 20569.0009 298.8343 15676.9409 20607.7098 299.0314 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 1792.4235 3277.4496 3458.2952 726.4073 -38.4904 -1359.0104 0.0000 7775.5309 4927.5636 20560.1694 301.0030 15632.6058 20597.8682 299.8507 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 1801.2000 3259.5651 3452.4380 708.1356 -38.0974 -1308.7029 0.0000 7778.4424 4922.9333 20575.9140 300.7202 15652.9807 20616.9513 298.7071 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 1789.1551 3324.9291 3431.3804 682.1231 -39.3749 -1348.3463 0.0000 7785.3252 4881.5763 20506.7680 298.1939 15625.1916 20541.1854 298.8063 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 1770.4206 3303.6391 3428.8189 705.2801 -39.1595 -1341.7157 0.0000 7786.9589 4877.8445 20492.0870 297.9659 15614.2425 20528.3573 298.2286 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: 2704.51, 0.0129003/step Wall: 2723.79, 0.0129938/step, 1.05755 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 209000 1807.2512 3299.8019 3444.8214 708.6059 -38.2988 -1344.1916 0.0000 7789.0319 4838.2703 20505.2922 295.5485 15667.0219 20544.0896 296.6946 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 1790.2651 3219.7409 3417.3835 716.5877 -38.4817 -1329.0255 0.0000 7790.6107 4854.3407 20421.4214 296.5302 15567.0807 20462.8238 297.8640 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 1810.3093 3232.2451 3402.0713 716.1253 -38.0098 -1368.3942 0.0000 7793.7472 4896.6192 20444.7136 299.1128 15548.0944 20484.0033 296.4623 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 1851.7016 3269.6909 3390.2637 688.8414 -39.0229 -1312.2672 0.0000 7787.2464 4852.4274 20488.8812 296.4133 15636.4538 20530.4895 297.2142 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 1786.0452 3284.8943 3389.5110 704.4225 -39.0781 -1311.7850 0.0000 7779.7382 4871.9660 20465.7141 297.6068 15593.7481 20502.1372 296.8487 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 1851.1984 3261.2994 3442.1553 710.4149 -39.8900 -1351.2871 0.0000 7781.5385 4877.5138 20532.9432 297.9457 15655.4294 20569.9588 296.6714 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 1815.4512 3301.9180 3415.5325 717.2907 -40.0103 -1284.2182 0.0000 7775.5635 4884.0493 20585.5768 298.3449 15701.5275 20621.8712 299.8438 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 1791.0042 3293.0774 3413.2629 713.2346 -40.2044 -1330.6628 0.0000 7773.2232 4976.9622 20589.8973 304.0206 15612.9351 20632.5442 300.4697 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 1784.9563 3292.1441 3411.9591 712.7781 -39.1021 -1312.1175 0.0000 7786.9588 4982.7936 20620.3703 304.3768 15637.5767 20663.9876 302.1793 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 1840.3709 3260.4902 3448.1121 703.0629 -39.9297 -1275.5007 0.0000 7784.7658 4883.9776 20605.3491 298.3405 15721.3715 20644.9312 300.1410 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: 2717.39, 0.0128782/step Wall: 2736.76, 0.0129737/step, 1.05231 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210000 1806.7092 3337.1703 3443.8115 734.9502 -40.3463 -1347.7109 0.0000 7786.1070 4831.9817 20552.6728 295.1643 15720.6911 20592.5869 299.3118 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 1793.8254 3292.0522 3440.4254 722.7131 -40.6188 -1344.3237 0.0000 7778.8157 4888.1222 20531.0114 298.5937 15642.8892 20570.0738 297.4955 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 1797.5021 3298.1410 3410.2560 669.0850 -39.7334 -1301.1372 0.0000 7771.0953 4865.6320 20470.8408 297.2199 15605.2088 20510.0590 297.7882 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 1833.9712 3281.5275 3445.9046 712.4801 -40.1746 -1366.1665 0.0000 7774.4310 4772.1840 20414.1574 291.5116 15641.9734 20454.3523 296.1054 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 1794.7465 3252.5032 3431.1298 678.0338 -39.4988 -1347.6829 0.0000 7783.4392 4810.7364 20363.4073 293.8666 15552.6709 20403.5056 294.2093 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 1805.3423 3228.6413 3425.5290 730.0518 -38.3771 -1355.9180 0.0000 7773.2654 4866.4742 20435.0089 297.2713 15568.5348 20471.3130 293.7482 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 1798.6629 3297.1193 3438.0334 704.9799 -38.9002 -1311.5404 0.0000 7773.5756 4817.3941 20479.3246 294.2732 15661.9305 20521.4389 295.9157 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 1814.3359 3257.8093 3407.1027 719.5563 -39.2415 -1370.9694 0.0000 7774.8950 4898.1317 20461.6201 299.2051 15563.4884 20501.6691 295.8548 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 1761.9762 3282.0152 3390.2740 714.3050 -39.7632 -1333.6527 0.0000 7778.6039 4934.0011 20487.7595 301.3962 15553.7583 20531.7172 297.3012 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 1769.2951 3274.7972 3449.2679 704.7383 -40.1872 -1315.2357 0.0000 7783.5362 4958.0431 20584.2548 302.8649 15626.2117 20623.8079 299.7289 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: 2730.27, 0.0128788/step Wall: 2749.73, 0.0129724/step, 1.0486 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 211000 1802.2828 3417.9935 3402.6074 714.9052 -40.0287 -1377.1313 0.0000 7785.0623 4997.0984 20702.7896 305.2506 15705.6912 20740.3787 303.2122 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 1815.8775 3343.9743 3394.4808 683.1603 -40.9358 -1361.2521 0.0000 7789.2379 5078.4649 20703.0078 310.2209 15624.5429 20750.2574 304.0521 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 1801.4137 3248.4123 3436.5675 700.4085 -40.5524 -1313.3124 0.0000 7780.6346 4956.5055 20570.0772 302.7709 15613.5717 20611.6489 300.9655 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 1781.6036 3309.7644 3437.8715 700.3696 -41.1885 -1349.4846 0.0000 7786.7240 4939.6254 20565.2853 301.7398 15625.6599 20604.6401 300.1778 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 1773.3932 3337.7614 3421.4760 721.1446 -40.6500 -1344.4470 0.0000 7777.3760 4958.3796 20604.4338 302.8854 15646.0542 20647.1359 300.3174 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 1835.0887 3338.2695 3414.0306 719.1679 -39.8924 -1373.1546 0.0000 7781.5942 4847.7004 20522.8044 296.1245 15675.1039 20556.6518 300.8360 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 1843.4332 3312.6797 3445.7469 732.8439 -40.4773 -1378.7480 0.0000 7770.1158 4923.2238 20608.8179 300.7379 15685.5941 20643.9040 300.0531 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 1819.6482 3263.1215 3420.4109 720.6978 -39.4480 -1333.7200 0.0000 7779.2311 4870.6539 20500.5953 297.5266 15629.9415 20545.5916 299.8367 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 1784.9298 3300.6164 3421.6403 721.6249 -39.8692 -1337.3625 0.0000 7791.1432 4896.5347 20539.2577 299.1076 15642.7230 20581.6053 298.0712 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 1850.3480 3312.7937 3435.4871 762.8425 -40.0211 -1395.0924 0.0000 7791.9857 4870.9640 20589.3074 297.5456 15718.3435 20632.9689 300.0585 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: 2743.15, 0.0128768/step Wall: 2762.71, 0.0129735/step, 1.04509 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 212000 1769.4014 3316.4921 3407.5161 719.3256 -39.5281 -1307.2896 0.0000 7782.3759 4887.2819 20535.5753 298.5424 15648.2934 20576.4888 299.0763 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 1855.2386 3367.9636 3407.3184 706.2030 -39.6322 -1330.7202 0.0000 7782.3779 4896.5113 20645.2602 299.1062 15748.7489 20685.2893 301.8261 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 1830.2172 3286.4127 3431.3382 741.0508 -39.7711 -1354.1005 0.0000 7788.1003 4894.4732 20577.7207 298.9817 15683.2475 20617.2391 301.0062 LDB: ============= START OF LOAD BALANCING ============== 2766.68 LDB: ============== END OF LOAD BALANCING =============== 2766.68 LDB: =============== DONE WITH MIGRATION ================ 2766.68 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 1802.4827 3443.1962 3387.1093 718.7932 -39.8033 -1348.1133 0.0000 7787.9242 4809.8043 20561.3933 293.8096 15751.5890 20598.9404 299.7915 LDB: ============= START OF LOAD BALANCING ============== 2767.99 LDB: ============== END OF LOAD BALANCING =============== 2767.99 LDB: =============== DONE WITH MIGRATION ================ 2767.99 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 1786.4855 3297.2458 3407.3777 747.1926 -39.2260 -1328.6708 0.0000 7786.6942 4926.5558 20583.6549 300.9415 15657.0991 20620.6856 299.8576 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 1739.7949 3292.0145 3433.6945 714.2845 -39.2330 -1315.1769 0.0000 7785.6388 4854.6524 20465.6698 296.5492 15611.0174 20509.5896 297.9073 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 1815.6940 3291.3695 3401.0375 722.4225 -39.3571 -1377.8717 0.0000 7788.3257 4887.9098 20489.5303 298.5807 15601.6204 20528.2833 297.8120 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 1826.8743 3227.4915 3412.2569 733.8499 -38.1962 -1376.6139 0.0000 7782.6483 4828.5416 20396.8524 294.9542 15568.3108 20435.0420 295.5191 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 1787.4253 3261.9194 3416.2729 693.6068 -41.1140 -1355.4354 0.0000 7791.2196 4843.1402 20397.0348 295.8460 15553.8946 20437.3238 295.2431 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 1769.6409 3266.4012 3449.8015 676.3108 -41.2517 -1318.0975 0.0000 7787.1687 4836.8360 20426.8099 295.4609 15589.9738 20462.9480 294.7730 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: 2756.04, 0.0128918/step Wall: 2775.69, 0.0129868/step, 1.04255 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 213000 1776.3200 3257.8975 3386.1101 725.4286 -39.6501 -1337.5432 0.0000 7779.8483 4853.0003 20401.4115 296.4483 15548.4112 20441.3463 297.2539 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 1775.6740 3241.7387 3418.2688 695.0004 -39.5793 -1352.5391 0.0000 7782.9004 4886.3465 20407.8103 298.4852 15521.4638 20448.1358 295.4479 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 1776.8097 3281.9487 3444.1424 720.0461 -40.3892 -1351.0155 0.0000 7785.7957 4837.6080 20454.9461 295.5080 15617.3380 20487.4812 295.5244 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 1800.6956 3220.4193 3442.7446 688.6323 -41.5403 -1317.0315 0.0000 7790.6242 4900.0106 20484.5547 299.3199 15584.5442 20532.4730 298.5116 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 1793.2757 3389.4229 3432.9873 687.5850 -39.8134 -1385.0152 0.0000 7797.0497 4849.4887 20524.9807 296.2338 15675.4919 20565.4005 297.1948 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 1822.0649 3264.1025 3410.9584 712.8890 -38.4929 -1317.9214 0.0000 7791.3320 4978.6714 20623.6040 304.1250 15644.9326 20666.1273 300.4792 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 1795.1895 3269.6242 3426.3010 731.3946 -38.9031 -1344.8583 0.0000 7790.1971 4983.4666 20612.4116 304.4179 15628.9450 20656.4869 302.2955 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 1867.7953 3285.8050 3428.8862 707.0742 -39.4979 -1308.9513 0.0000 7791.8949 4896.5901 20629.5966 299.1110 15733.0065 20668.7537 301.1727 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 1849.4974 3320.9275 3444.4845 738.5844 -39.5566 -1370.1373 0.0000 7790.1909 4882.4901 20616.4808 298.2497 15733.9908 20660.5398 300.8211 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 1824.0576 3282.5357 3429.3701 736.2516 -38.6375 -1354.7371 0.0000 7794.4515 5027.9119 20701.2039 307.1328 15673.2920 20741.7828 303.9877 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: 2768.93, 0.0128923/step Wall: 2788.68, 0.0129884/step, 1.03907 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 214000 1835.5840 3282.3794 3434.0598 699.7550 -39.6328 -1329.8411 0.0000 7789.6476 4928.2216 20600.1735 301.0432 15671.9519 20636.5991 302.9036 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 1779.0191 3308.6141 3460.5646 719.3510 -40.0736 -1324.7090 0.0000 7790.9522 4887.5471 20581.2656 298.5586 15693.7185 20626.9995 300.7677 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 1864.8070 3305.8219 3465.6030 700.6804 -40.3683 -1366.2539 0.0000 7797.3323 4893.7178 20621.3402 298.9355 15727.6224 20660.0080 299.7085 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 1876.1705 3317.2247 3421.0005 703.7408 -40.3531 -1346.4526 0.0000 7787.5995 4866.7508 20585.6810 297.2882 15718.9303 20626.5949 300.1620 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 1833.8974 3301.2434 3395.1484 724.4272 -39.6147 -1301.8685 0.0000 7787.5157 4916.0546 20616.8035 300.3000 15700.7489 20656.7859 298.7619 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 1875.1193 3359.3382 3413.0078 698.2592 -39.9655 -1350.3991 0.0000 7791.4081 4878.2242 20624.9922 297.9891 15746.7680 20658.6397 302.8833 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 1842.5418 3316.3625 3415.4738 716.4873 -39.0048 -1345.2019 0.0000 7793.2933 4887.6647 20587.6167 298.5658 15699.9519 20630.1718 301.6392 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 1832.3325 3254.5572 3444.3811 702.4307 -38.7239 -1304.9537 0.0000 7785.3510 4918.7171 20594.0920 300.4626 15675.3749 20633.3609 301.2584 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 1832.3116 3313.9280 3432.1809 697.4886 -38.5777 -1347.1255 0.0000 7784.5500 4867.9419 20542.6978 297.3610 15674.7559 20582.7868 300.9113 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 1771.1137 3271.7122 3400.6722 711.3886 -39.1177 -1366.5577 0.0000 7778.3056 4921.2103 20448.7272 300.6149 15527.5169 20494.4021 298.3876 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: 2781.72, 0.0127863/step Wall: 2801.56, 0.0128755/step, 1.02646 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 215000 1805.4392 3318.3005 3461.5285 694.9858 -39.2589 -1330.2508 0.0000 7774.4183 4841.1850 20526.3477 295.7265 15685.1627 20570.6233 298.4212 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 1769.4346 3277.5873 3396.9522 724.7990 -38.6515 -1317.8632 0.0000 7770.8754 4907.1137 20490.2475 299.7538 15583.1338 20529.4979 298.0707 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 1854.2580 3318.8537 3402.3403 718.3790 -38.8537 -1377.9007 0.0000 7782.1781 4793.7318 20452.9865 292.8278 15659.2547 20489.5464 296.5346 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 1833.8814 3314.4083 3410.0245 708.2451 -38.8526 -1361.9974 0.0000 7777.4803 4821.1497 20464.3394 294.5027 15643.1897 20502.3235 298.1465 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 1840.1895 3271.8244 3423.8274 725.8904 -38.6447 -1337.0908 0.0000 7772.0053 4891.6555 20549.6570 298.8095 15658.0015 20590.6081 297.1248 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 1846.1335 3264.9240 3414.5499 725.1115 -37.9536 -1364.0310 0.0000 7772.2006 4914.1815 20535.1165 300.1856 15620.9350 20569.3107 299.4106 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 1859.1213 3331.1307 3442.6350 716.4201 -38.7554 -1371.9010 0.0000 7781.8139 4848.8466 20569.3111 296.1945 15720.4646 20601.8744 299.8243 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 1817.3991 3330.0286 3424.3223 708.7570 -38.3976 -1344.0851 0.0000 7777.6474 4845.0879 20520.7596 295.9649 15675.6717 20559.5753 299.4569 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 1834.1507 3332.2788 3446.7331 720.0596 -38.4579 -1340.4061 0.0000 7789.6176 4836.9119 20580.8876 295.4655 15743.9758 20617.3323 298.2265 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 1849.5631 3289.1318 3422.8382 710.1237 -37.7700 -1360.5575 0.0000 7782.8324 4871.3162 20527.4778 297.5671 15656.1616 20570.2789 299.3679 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: 2794.47, 0.0127472/step Wall: 2814.39, 0.0128352/step, 1.01968 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 216000 1742.6420 3260.8795 3424.1943 695.2632 -37.6963 -1315.1853 0.0000 7777.5326 4896.9723 20444.6022 299.1343 15547.6299 20482.9918 296.8962 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 1814.1477 3228.5750 3458.9442 705.0420 -38.2757 -1364.2485 0.0000 7779.9885 4860.6097 20444.7829 296.9131 15584.1732 20480.9881 295.6704 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 1850.4822 3333.1198 3420.3590 695.9879 -38.9744 -1369.2295 0.0000 7783.1459 4829.7787 20504.6697 295.0298 15674.8910 20540.8476 297.0765 LDB: ============= START OF LOAD BALANCING ============== 2818.33 LDB: ============== END OF LOAD BALANCING =============== 2818.33 LDB: =============== DONE WITH MIGRATION ================ 2818.33 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 1739.0651 3353.0759 3427.7164 717.8700 -38.6775 -1391.3501 0.0000 7780.5151 4965.1749 20553.3899 303.3005 15588.2150 20590.5859 298.7023 LDB: ============= START OF LOAD BALANCING ============== 2819.64 LDB: ============== END OF LOAD BALANCING =============== 2819.64 LDB: =============== DONE WITH MIGRATION ================ 2819.64 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 1770.1628 3330.6683 3446.6911 704.7218 -38.7381 -1335.8547 0.0000 7783.3015 4948.2925 20609.2452 302.2692 15660.9528 20655.7842 301.1343 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 1799.9992 3296.7560 3421.9235 689.2800 -39.2308 -1323.9061 0.0000 7784.1039 4940.8513 20569.7769 301.8147 15628.9256 20606.4926 302.3521 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 1794.5351 3343.1720 3427.0829 771.6567 -39.5660 -1387.1519 0.0000 7788.2614 4803.6437 20501.6339 293.4333 15697.9902 20542.9972 299.5920 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 1811.3146 3300.5592 3441.2417 700.0519 -38.0598 -1342.9053 0.0000 7786.4042 4917.6419 20576.2483 300.3969 15658.6064 20613.8561 298.6323 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 1797.3743 3287.3919 3439.3503 705.5964 -38.2962 -1343.2641 0.0000 7786.6358 4934.8696 20569.6581 301.4493 15634.7885 20608.7774 299.3191 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 1811.6906 3331.9948 3425.7781 732.3629 -38.6497 -1354.8497 0.0000 7782.6558 4832.9224 20523.9052 295.2218 15690.9828 20562.5635 299.0634 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: 2807.27, 0.0128042/step Wall: 2827.29, 0.0128935/step, 1.02073 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 217000 1790.9341 3289.2000 3421.6202 725.8362 -39.1205 -1332.6430 0.0000 7786.4137 4829.5660 20471.8067 295.0168 15642.2407 20506.3472 297.2488 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 1827.1990 3274.1154 3431.7728 694.1636 -39.3546 -1339.4409 0.0000 7791.3516 4805.5804 20445.3874 293.5516 15639.8070 20488.9806 297.0549 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 1755.4399 3254.4580 3416.4830 706.8130 -39.7684 -1370.6647 0.0000 7791.2921 4890.1105 20404.1633 298.7152 15514.0529 20443.8464 295.4239 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 1754.1981 3263.0439 3443.4682 686.2113 -39.2039 -1316.5352 0.0000 7788.8176 4764.6663 20344.6661 291.0523 15579.9999 20382.5005 293.9975 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 1762.5969 3326.2900 3416.4821 693.7877 -38.7267 -1413.7368 0.0000 7797.4825 4794.3796 20338.5554 292.8674 15544.1758 20382.0321 292.7202 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 1764.4629 3244.7487 3425.5388 680.1308 -37.9704 -1321.0032 0.0000 7786.5113 4846.0236 20388.4425 296.0221 15542.4189 20435.2040 294.5077 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 1744.5958 3252.2688 3418.0959 709.2465 -39.1491 -1360.9847 0.0000 7784.0186 4957.4686 20465.5603 302.8298 15508.0917 20511.9729 295.4800 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 1802.1329 3284.3948 3464.2999 698.7899 -39.6467 -1351.7567 0.0000 7785.8879 4798.4726 20442.5746 293.1174 15644.1020 20478.0095 296.8063 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 1798.9265 3259.4797 3413.3862 713.9838 -38.1769 -1336.6802 0.0000 7787.4746 4876.9742 20475.3679 297.9127 15598.3937 20520.4144 295.4515 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 1789.2422 3201.8172 3431.8305 732.2682 -38.5899 -1291.5398 0.0000 7785.0676 4927.9334 20538.0293 301.0256 15610.0959 20579.8254 298.5021 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: 2820.06, 0.0127855/step Wall: 2840.16, 0.012873/step, 1.01554 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 218000 1902.5771 3243.9003 3406.3839 701.0427 -39.4552 -1304.6750 0.0000 7786.9974 4923.6132 20620.3844 300.7617 15696.7712 20661.0660 300.3045 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 1846.8710 3324.6401 3449.9812 705.1527 -38.5115 -1346.2824 0.0000 7783.3496 4850.6404 20575.8411 296.3041 15725.2007 20617.7196 301.1786 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 1781.1911 3332.7709 3401.7289 701.6658 -38.5679 -1331.9712 0.0000 7786.8179 4995.0837 20628.7192 305.1275 15633.6355 20670.4011 301.2061 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 1872.2236 3350.1722 3408.5039 728.9049 -39.0372 -1341.2263 0.0000 7782.2920 4937.9954 20699.8285 301.6402 15761.8331 20736.5673 303.0488 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 1789.6096 3271.8916 3451.5811 733.4135 -38.5806 -1326.5447 0.0000 7787.1186 4927.8169 20596.3059 301.0185 15668.4891 20632.8846 303.0124 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 1876.3132 3324.4329 3448.6372 698.5380 -38.9215 -1339.9008 0.0000 7786.8642 4887.9503 20643.9136 298.5832 15755.9632 20680.5580 301.0314 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 1849.5249 3353.6138 3449.9573 700.8813 -38.2744 -1380.7988 0.0000 7791.6587 4903.2566 20629.8192 299.5182 15726.5627 20671.6354 301.0008 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 1863.3788 3301.8385 3441.2721 705.4648 -38.0917 -1341.2307 0.0000 7789.3168 4894.1589 20616.1076 298.9625 15721.9486 20659.2220 302.0791 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 1889.7823 3336.0162 3443.7038 695.1273 -37.6341 -1341.9129 0.0000 7788.5938 4860.2660 20633.9423 296.8921 15773.6763 20672.8016 300.8165 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 1825.1058 3263.0742 3430.0078 712.2054 -38.4779 -1348.0204 0.0000 7792.0058 4975.0247 20610.9256 303.9022 15635.9009 20652.6510 301.4981 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: 2832.86, 0.0128079/step Wall: 2853.06, 0.012899/step, 1.014 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 219000 1810.4227 3307.5655 3468.9125 726.0740 -37.3361 -1358.3195 0.0000 7803.1736 4900.7629 20621.2556 299.3659 15720.4927 20657.5197 301.4446 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 1790.4436 3259.3331 3472.3967 741.2437 -38.2571 -1298.3537 0.0000 7794.2528 4929.6327 20650.6919 301.1294 15721.0592 20691.1229 301.9696 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 1820.7960 3290.1169 3461.8204 694.9574 -38.3727 -1402.2150 0.0000 7801.8046 4974.6162 20603.5237 303.8772 15628.9075 20643.5004 301.6239 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 1861.2263 3303.7537 3440.2884 723.5737 -37.6694 -1343.5117 0.0000 7790.5208 4858.4490 20596.6309 296.7811 15738.1819 20636.6654 300.5588 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 1808.0105 3320.7295 3430.3983 708.0666 -38.5581 -1338.3376 0.0000 7787.5598 4880.9677 20558.8367 298.1567 15677.8689 20602.8941 299.1797 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 1813.4524 3264.4114 3482.9044 693.2868 -37.3110 -1342.0459 0.0000 7783.9667 4935.8368 20594.5017 301.5084 15658.6649 20632.6226 300.2853 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 1830.7571 3311.7329 3437.8125 675.8751 -37.4549 -1316.6402 0.0000 7786.8539 4931.9452 20620.8816 301.2707 15688.9364 20657.5535 299.8797 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 1848.1690 3297.6621 3429.4580 726.2362 -36.3613 -1352.9298 0.0000 7785.5376 4951.8250 20649.5968 302.4850 15697.7718 20692.9463 302.7725 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 1886.6586 3280.6352 3442.1055 708.2616 -37.9545 -1370.0827 0.0000 7781.0854 4919.5894 20610.2985 300.5159 15690.7090 20649.7346 300.8030 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 1840.8683 3296.3232 3416.4529 713.9373 -37.4742 -1330.4784 0.0000 7779.8750 4873.8488 20553.3527 297.7218 15679.5039 20594.2767 300.4581 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: 2845.66, 0.012798/step Wall: 2865.94, 0.0128867/step, 1.00946 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220000 1774.4050 3296.2388 3428.0419 707.6778 -36.9890 -1326.6244 0.0000 7779.9015 4870.3188 20492.9703 297.5062 15622.6515 20535.8490 298.6630 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 1826.3488 3279.1463 3413.2684 727.3912 -37.9752 -1399.9969 0.0000 7784.7125 4948.4126 20541.3077 302.2766 15592.8951 20580.2726 298.9546 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 1776.2973 3360.7112 3445.2243 688.0942 -38.8899 -1331.2130 0.0000 7779.0604 4809.0748 20488.3592 293.7651 15679.2844 20525.9226 297.1141 LDB: ============= START OF LOAD BALANCING ============== 2869.88 LDB: ============== END OF LOAD BALANCING =============== 2869.88 LDB: =============== DONE WITH MIGRATION ================ 2869.88 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 1825.0429 3265.4678 3445.3755 711.2616 -39.0002 -1324.6320 0.0000 7780.7547 4869.1466 20533.4170 297.4346 15664.2704 20574.4206 297.6921 LDB: ============= START OF LOAD BALANCING ============== 2871.19 LDB: ============== END OF LOAD BALANCING =============== 2871.19 LDB: =============== DONE WITH MIGRATION ================ 2871.19 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 1772.2057 3334.5096 3483.5285 679.9114 -38.9243 -1307.7721 0.0000 7782.2539 4824.0711 20529.7838 294.6811 15705.7126 20572.7309 297.9008 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 1833.6726 3321.8051 3402.6479 681.1767 -38.3579 -1309.5449 0.0000 7788.0978 4865.6506 20545.1479 297.2210 15679.4973 20583.8078 298.2483 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 1794.7427 3278.7034 3416.3247 696.1112 -37.8046 -1322.1369 0.0000 7786.5934 4888.9847 20501.5187 298.6464 15612.5340 20542.5047 298.2957 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 1793.3120 3302.9418 3446.7026 703.7940 -38.9410 -1353.9806 0.0000 7778.3774 4838.7027 20470.9088 295.5749 15632.2061 20510.0317 297.6164 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 1779.1464 3215.1672 3457.4000 718.7705 -37.8907 -1321.8713 0.0000 7771.1275 4904.6547 20486.5043 299.6036 15581.8496 20528.1333 296.4016 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 1766.8563 3313.5643 3408.9483 712.5895 -37.8220 -1342.5049 0.0000 7769.6791 4893.0308 20484.3415 298.8936 15591.3106 20522.2387 297.1891 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: 2858.46, 0.0127973/step Wall: 2878.84, 0.0128914/step, 1.00625 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 221000 1779.9101 3322.8391 3403.4301 709.6444 -37.3632 -1356.8215 0.0000 7773.7298 4869.5559 20464.9245 297.4596 15595.3687 20509.2017 296.6335 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 1801.0414 3231.2196 3427.3729 748.8049 -36.6634 -1303.5112 0.0000 7773.7274 4856.6599 20498.6515 296.6718 15641.9916 20537.7576 297.5625 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 1793.2820 3306.8536 3438.1413 716.1694 -37.3863 -1326.2023 0.0000 7771.0771 4847.5926 20509.5274 296.1179 15661.9348 20548.6099 297.0469 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 1841.1453 3286.0591 3420.3324 719.8411 -37.5317 -1352.0827 0.0000 7775.0854 4935.3843 20588.2331 301.4807 15652.8489 20630.8263 299.3557 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 1808.5462 3311.8573 3436.1901 694.1876 -37.8927 -1339.7725 0.0000 7776.8415 4922.7707 20572.7283 300.7102 15649.9576 20614.8546 300.4069 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 1835.8390 3307.2061 3476.2050 712.9921 -38.7236 -1365.9640 0.0000 7785.1352 4954.7471 20667.4370 302.6635 15712.6899 20702.3453 302.6838 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 1829.9398 3343.5499 3447.8447 691.5971 -38.8895 -1362.0633 0.0000 7781.0005 4844.4965 20537.4757 295.9288 15692.9792 20573.4975 300.3822 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 1771.3475 3342.6821 3417.2176 695.6607 -38.5267 -1329.9991 0.0000 7773.8554 4945.6954 20577.9329 302.1106 15632.2375 20623.7276 301.0370 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 1848.2448 3331.1077 3412.4212 718.9735 -37.9314 -1343.1286 0.0000 7771.2836 4890.0747 20591.0454 298.7130 15700.9707 20630.3791 300.5772 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 1836.9780 3281.3113 3419.2916 722.6313 -38.3722 -1324.3900 0.0000 7769.6859 4883.4839 20550.6198 298.3104 15667.1359 20584.1526 300.3582 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: 2871.23, 0.0127736/step Wall: 2891.7, 0.0128656/step, 1.00066 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 222000 1815.1798 3268.9772 3433.4056 748.6670 -38.5934 -1321.1287 0.0000 7769.4783 4891.8858 20567.8717 298.8236 15675.9859 20607.8718 299.7634 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 1812.1030 3294.8566 3410.7640 729.1454 -39.3272 -1318.9440 0.0000 7770.3554 4825.1851 20484.1383 294.7492 15658.9532 20522.6166 298.5466 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 1775.0628 3304.2120 3430.9867 711.3024 -37.4286 -1337.5752 0.0000 7774.8540 4929.1291 20550.5431 301.0986 15621.4141 20592.5518 299.6302 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 1808.3682 3271.8823 3438.7980 694.5436 -37.9113 -1320.4345 0.0000 7776.1554 4893.6345 20525.0361 298.9304 15631.4017 20566.0950 299.5207 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 1783.1509 3343.4323 3420.0875 698.0061 -37.4200 -1319.0309 0.0000 7776.0993 4868.6923 20533.0175 297.4068 15664.3253 20576.0274 298.6374 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 1803.2788 3343.3656 3444.7375 701.4885 -38.7285 -1347.7375 0.0000 7788.8678 4871.6261 20566.8983 297.5860 15695.2722 20605.2187 298.1384 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 1795.3954 3275.6711 3402.7954 698.8503 -38.7142 -1300.2702 0.0000 7780.1117 4906.7598 20520.5993 299.7322 15613.8395 20557.5141 299.3022 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 1801.4834 3294.1017 3450.0706 682.2257 -39.4237 -1347.9263 0.0000 7794.2982 4883.5210 20518.3505 298.3126 15634.8295 20558.7719 299.7458 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 1778.9368 3269.8871 3403.1191 704.5890 -39.3338 -1370.5288 0.0000 7779.7203 4943.5837 20469.9733 301.9816 15526.3896 20511.3024 297.4394 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 1735.3800 3318.3431 3450.1387 766.6290 -39.2801 -1330.7251 0.0000 7776.2645 4855.5284 20532.2785 296.6027 15676.7501 20575.5970 299.5609 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: 2884, 0.0127703/step Wall: 2904.56, 0.01286/step, 0.996653 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 223000 1861.7979 3355.7777 3419.8532 665.8804 -39.1417 -1352.4644 0.0000 7776.6862 4836.3659 20524.7550 295.4321 15688.3891 20565.4737 298.2509 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 1769.5399 3230.9898 3414.8064 710.5962 -38.2589 -1293.7181 0.0000 7772.2883 4862.7133 20428.9568 297.0416 15566.2435 20462.7684 297.7360 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 1792.5377 3230.4465 3434.5115 710.1211 -38.7745 -1306.8779 0.0000 7780.5283 4838.3302 20440.8229 295.5521 15602.4927 20483.4364 295.4091 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 1780.9390 3353.8559 3412.9019 689.0409 -39.3664 -1332.1848 0.0000 7786.3868 4815.8723 20467.4455 294.1803 15651.5732 20503.3134 296.0191 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 1788.0871 3295.6502 3401.8947 705.3381 -39.5080 -1325.2677 0.0000 7777.6769 4867.4056 20471.2770 297.3282 15603.8714 20509.9869 296.2500 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 1835.5934 3304.9448 3439.8081 706.3124 -39.5207 -1358.3487 0.0000 7780.4104 4846.3968 20515.5963 296.0449 15669.1995 20551.4027 298.0658 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 1791.9499 3316.3472 3421.5434 692.8405 -39.0588 -1318.3515 0.0000 7788.6856 4855.4441 20509.4005 296.5976 15653.9563 20547.1129 298.5003 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 1840.4292 3291.5893 3397.1750 724.7085 -38.3826 -1355.8268 0.0000 7793.1984 4899.3456 20552.2366 299.2793 15652.8910 20594.7638 298.6953 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 1754.3594 3277.1523 3415.2608 708.9076 -38.2123 -1250.0803 0.0000 7782.3668 4873.2873 20523.0416 297.6875 15649.7543 20566.8012 299.4432 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 1814.6508 3280.4466 3380.6402 717.4064 -38.8377 -1365.4496 0.0000 7782.6148 4878.6376 20450.1091 298.0143 15571.4715 20487.7212 296.2441 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: 2896.78, 0.012774/step Wall: 2917.43, 0.0128636/step, 0.993356 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 224000 1840.5326 3237.9078 3448.1042 714.5485 -39.0779 -1300.9964 0.0000 7775.6721 4793.6160 20470.3069 292.8207 15676.6909 20508.1770 296.5794 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 1777.0947 3302.9877 3420.6508 693.3422 -39.7621 -1325.3903 0.0000 7780.0315 4863.9737 20472.9282 297.1186 15608.9545 20514.4522 297.6388 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 1813.1501 3262.5364 3399.7241 727.9619 -40.9286 -1362.8364 0.0000 7778.7057 4857.5371 20435.8504 296.7254 15578.3133 20479.6370 296.0832 LDB: ============= START OF LOAD BALANCING ============== 2921.37 LDB: ============== END OF LOAD BALANCING =============== 2921.37 LDB: =============== DONE WITH MIGRATION ================ 2921.37 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 1841.9264 3334.2003 3412.3129 702.3700 -40.3771 -1357.5129 0.0000 7775.2764 4792.6261 20460.8221 292.7603 15668.1960 20502.4021 296.8065 LDB: ============= START OF LOAD BALANCING ============== 2922.68 LDB: ============== END OF LOAD BALANCING =============== 2922.68 LDB: =============== DONE WITH MIGRATION ================ 2922.68 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 1832.5578 3234.1797 3411.3519 725.3312 -40.1828 -1325.1355 0.0000 7768.9484 4869.5975 20476.6482 297.4621 15607.0507 20515.5300 296.7527 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 1793.5086 3321.6859 3421.6406 713.1265 -40.2552 -1371.7428 0.0000 7778.1144 4918.9333 20535.0114 300.4758 15616.0781 20578.7808 297.0237 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 1802.3224 3321.3777 3399.9484 719.2213 -40.8871 -1354.2982 0.0000 7780.0356 4917.1802 20544.9004 300.3687 15627.7201 20583.5523 299.7609 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 1813.1590 3249.9039 3415.4393 719.9610 -40.1236 -1335.7414 0.0000 7782.5861 4889.4315 20494.6157 298.6737 15605.1843 20535.3812 298.3390 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 1773.0242 3317.7493 3406.6615 711.3721 -39.3140 -1341.9591 0.0000 7780.6305 4857.2322 20465.3966 296.7068 15608.1644 20507.1407 297.7490 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 1790.8226 3320.6421 3402.3241 710.1503 -38.0227 -1330.2430 0.0000 7778.3210 4829.3470 20463.3413 295.0034 15633.9944 20503.1954 297.2178 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: 2909.57, 0.0127962/step Wall: 2930.31, 0.0128844/step, 0.991384 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 225000 1760.5655 3380.4643 3424.1304 695.1733 -37.8428 -1350.2098 0.0000 7776.7069 4904.3665 20553.3542 299.5860 15648.9877 20590.4473 299.5531 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 1784.3547 3313.4992 3414.2640 728.7082 -38.9607 -1307.7253 0.0000 7763.9190 4900.0080 20558.0670 299.3198 15658.0590 20598.5695 299.6486 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 1815.8695 3367.2810 3440.9781 701.2921 -38.5520 -1330.6606 0.0000 7768.2282 4924.3514 20648.7877 300.8068 15724.4363 20683.7979 300.5849 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 1815.3026 3322.2062 3405.2745 717.4112 -38.6644 -1295.6283 0.0000 7771.7246 4877.4889 20575.1153 297.9442 15697.6264 20617.5192 301.7707 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 1808.1418 3289.3678 3418.4963 734.7806 -37.4051 -1374.0937 0.0000 7787.0369 5011.0268 20637.3514 306.1014 15626.3246 20676.1200 300.7192 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 1817.3635 3329.6379 3411.3953 733.8901 -37.7986 -1332.7981 0.0000 7780.2932 4961.8804 20663.8636 303.0993 15701.9832 20705.1749 302.5155 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 1820.3500 3308.4170 3432.2899 708.2195 -38.5120 -1284.2248 0.0000 7775.8978 4970.5644 20693.0016 303.6297 15722.4373 20730.0548 302.7910 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 1836.5875 3352.4719 3429.1707 732.9297 -39.2770 -1364.7020 0.0000 7782.6476 4924.6315 20654.4598 300.8239 15729.8283 20693.9130 303.9718 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 1811.4212 3417.8614 3431.3468 727.6754 -38.9643 -1360.5283 0.0000 7777.0715 4868.3413 20634.2250 297.3854 15765.8837 20669.7576 303.0950 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 1828.9539 3325.6022 3376.9929 732.0633 -37.8680 -1351.4809 0.0000 7789.4952 4968.2729 20632.0316 303.4898 15663.7587 20672.5698 302.3044 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: 2922.34, 0.0127699/step Wall: 2943.17, 0.0128592/step, 0.98587 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 226000 1832.6423 3302.3999 3435.0950 708.5612 -38.3724 -1321.1883 0.0000 7791.3180 4944.4418 20654.8976 302.0340 15710.4558 20693.9557 302.5651 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 1851.7383 3368.5915 3431.7381 712.3047 -39.0836 -1350.0144 0.0000 7784.6480 4878.7105 20638.6331 298.0188 15759.9226 20675.5949 301.7150 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 1813.3656 3353.0047 3437.7320 747.0603 -39.6956 -1353.0155 0.0000 7774.9115 4932.1047 20665.4676 301.2804 15733.3629 20706.2020 302.6148 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 1843.8935 3302.9546 3404.3690 728.5371 -39.6953 -1341.3556 0.0000 7780.0189 4967.9108 20646.6330 303.4676 15678.7222 20689.2174 303.1539 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 1815.7306 3293.3611 3420.9436 694.7746 -39.7961 -1350.9650 0.0000 7780.1354 4955.2330 20569.4172 302.6932 15614.1842 20605.4686 302.5535 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 1814.3263 3270.9921 3463.2115 662.6773 -39.5639 -1304.3524 0.0000 7772.0932 4918.7319 20558.1159 300.4635 15639.3841 20599.5267 300.3727 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 1826.9293 3294.4874 3407.8713 705.8225 -39.5488 -1378.8983 0.0000 7784.5924 4889.6862 20490.9420 298.6893 15601.2557 20532.8825 299.3448 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 1861.6838 3277.9357 3431.9301 671.0291 -39.0937 -1310.4468 0.0000 7781.7743 4804.6927 20479.5052 293.4974 15674.8125 20513.6560 297.6980 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 1806.2337 3332.4518 3422.7342 681.5290 -38.9547 -1385.6063 0.0000 7790.3130 4912.2320 20520.9327 300.0665 15608.7008 20561.5736 299.1195 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 1822.2076 3216.0610 3442.0371 728.5081 -38.9810 -1315.6667 0.0000 7789.6324 4847.1057 20490.9040 296.0882 15643.7983 20526.6674 299.6162 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: 2935.12, 0.0127787/step Wall: 2956.04, 0.0128689/step, 0.983041 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 227000 1766.3832 3326.8487 3439.6832 699.2668 -39.6302 -1367.1901 0.0000 7796.3088 4969.0081 20590.6785 303.5347 15621.6704 20629.1295 300.2834 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 1781.3109 3361.8044 3434.2419 685.7259 -38.4709 -1351.2233 0.0000 7790.1349 4936.9381 20600.4617 301.5757 15663.5237 20641.8701 301.3839 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 1797.4467 3232.2721 3457.4502 734.3194 -39.2519 -1291.9500 0.0000 7790.6639 4951.8502 20632.8007 302.4866 15680.9505 20679.4715 303.0354 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 1825.9970 3342.0689 3430.5749 715.5625 -40.4836 -1359.0800 0.0000 7800.1514 4866.5984 20581.3894 297.2789 15714.7911 20619.6424 300.2501 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 1789.4607 3285.0999 3428.1649 715.4557 -39.4861 -1350.3637 0.0000 7798.6294 4971.4335 20598.3944 303.6828 15626.9609 20639.5482 300.3181 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 1836.6509 3339.8963 3462.0186 703.1869 -40.0908 -1388.2963 0.0000 7801.7982 4870.7758 20585.9395 297.5341 15715.1637 20625.8152 300.2088 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 1747.4027 3393.5539 3427.6893 700.4886 -39.0466 -1350.5211 0.0000 7789.3867 4917.0439 20585.9974 300.3604 15668.9536 20628.9316 299.6886 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 1804.4557 3312.4406 3442.7322 733.6783 -38.2965 -1303.9141 0.0000 7786.5437 4913.3977 20651.0377 300.1377 15737.6399 20687.5627 302.0249 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 1837.5779 3308.0937 3447.5804 692.0283 -39.0943 -1387.8418 0.0000 7797.2445 4984.8106 20640.3993 304.5000 15655.5887 20681.9963 301.8619 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 1774.6443 3301.9471 3418.8404 706.5365 -39.9507 -1292.4459 0.0000 7793.0590 4972.0113 20634.6421 303.7181 15662.6308 20679.5765 302.1253 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: 2947.88, 0.0127622/step Wall: 2968.89, 0.0128516/step, 0.978147 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 228000 1816.3943 3300.4058 3446.0940 705.9653 -39.3761 -1350.3334 0.0000 7802.7777 4878.8605 20560.7882 298.0280 15681.9277 20603.6111 300.4577 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 1783.8069 3232.5417 3424.9022 699.9935 -39.1486 -1328.9835 0.0000 7801.6791 4957.1865 20531.9778 302.8125 15574.7914 20570.6935 298.8705 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 1761.5429 3272.5144 3434.3707 747.8364 -39.2062 -1325.6419 0.0000 7802.3803 4985.5945 20639.3912 304.5479 15653.7967 20678.2967 300.0040 LDB: ============= START OF LOAD BALANCING ============== 2972.82 LDB: ============== END OF LOAD BALANCING =============== 2972.82 LDB: =============== DONE WITH MIGRATION ================ 2972.82 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 1835.6618 3217.9119 3433.9370 697.1651 -39.8830 -1324.2114 0.0000 7797.8475 4961.3715 20579.8004 303.0682 15618.4290 20620.8962 301.3157 LDB: ============= START OF LOAD BALANCING ============== 2974.13 LDB: ============== END OF LOAD BALANCING =============== 2974.13 LDB: =============== DONE WITH MIGRATION ================ 2974.13 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 1783.0844 3253.6574 3446.9572 773.5270 -38.5255 -1318.5696 0.0000 7798.3450 4865.2983 20563.7740 297.1995 15698.4757 20604.4127 299.4738 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 1782.9044 3416.5300 3430.7564 683.9186 -39.6365 -1371.6458 0.0000 7797.3096 4880.7786 20580.9152 298.1451 15700.1366 20623.6368 300.5087 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 1831.9508 3254.9654 3438.2312 715.9164 -39.6348 -1319.4194 0.0000 7791.2447 5064.4285 20737.6829 309.3635 15673.2543 20774.3932 303.0130 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 1817.4441 3333.3886 3439.9680 726.2460 -40.1011 -1331.6346 0.0000 7786.2572 4965.3148 20696.8830 303.3091 15731.5682 20740.4972 304.2854 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 1836.5180 3299.1721 3432.8679 704.1153 -40.1686 -1295.2233 0.0000 7784.8508 4920.0489 20642.1811 300.5440 15722.1322 20678.8917 303.0332 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 1870.9281 3232.2003 3451.2972 738.9648 -39.7225 -1334.5306 0.0000 7777.7691 4866.4665 20563.3730 297.2709 15696.9065 20600.4091 301.1593 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: 2960.66, 0.0127792/step Wall: 2981.76, 0.0128675/step, 0.975785 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 229000 1815.3279 3282.0331 3443.4723 730.6679 -39.4359 -1370.0680 0.0000 7780.0108 4856.1031 20498.1112 296.6378 15642.0081 20542.8904 299.4321 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 1828.8928 3298.6651 3433.3531 706.5732 -39.6279 -1319.7205 0.0000 7779.6428 4882.8190 20570.5976 298.2698 15687.7785 20608.0415 298.8512 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 1818.8467 3236.5572 3408.8836 702.9168 -38.7240 -1340.1336 0.0000 7778.6616 4900.0755 20467.0837 299.3239 15567.0082 20507.0510 297.7656 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 1779.9972 3312.7062 3416.0839 711.8160 -38.8453 -1362.0339 0.0000 7779.5734 4899.9502 20499.2478 299.3162 15599.2976 20540.4073 298.8580 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 1776.5542 3300.9626 3405.4219 676.7595 -38.6200 -1329.0500 0.0000 7779.4432 4963.6408 20535.1120 303.2068 15571.4712 20576.5728 298.7396 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 1774.5165 3326.9138 3378.5706 710.2642 -38.3080 -1350.8057 0.0000 7778.6107 4920.9143 20500.6764 300.5968 15579.7622 20542.7889 298.3559 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 1812.6976 3288.9798 3437.7973 704.2525 -37.6049 -1317.0110 0.0000 7775.6286 4830.9254 20495.6653 295.0998 15664.7399 20534.4262 297.7512 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 1839.7297 3291.7074 3445.7254 694.9038 -37.6457 -1354.4181 0.0000 7781.2645 4853.7725 20515.0395 296.4954 15661.2670 20553.5986 297.8955 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 1751.6696 3308.4248 3444.8973 708.5012 -37.3405 -1295.5368 0.0000 7781.5606 4874.0647 20536.2408 297.7350 15662.1761 20574.5157 298.2044 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 1801.5118 3349.6140 3426.7484 696.7794 -37.3687 -1356.8355 0.0000 7790.2507 4851.8720 20522.5721 296.3793 15670.7000 20561.0066 297.8534 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: 2973.4, 0.0127321/step Wall: 2994.58, 0.0128214/step, 0.968727 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230000 1749.6464 3278.9509 3392.1735 731.4061 -37.7470 -1296.6368 0.0000 7785.1313 4980.6039 20583.5284 304.2430 15602.9245 20623.1489 299.7296 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 1836.8787 3391.0882 3378.1366 705.7553 -37.6550 -1374.7745 0.0000 7788.8917 4881.7128 20570.0338 298.2022 15688.3209 20610.9234 300.8408 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 1820.7028 3297.1415 3414.1619 715.1407 -37.4768 -1286.2027 0.0000 7782.9931 4897.3127 20603.7732 299.1551 15706.4605 20646.3701 300.6765 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 1810.6483 3359.7613 3393.3239 737.9735 -38.7185 -1317.3668 0.0000 7785.3837 4905.3390 20636.3444 299.6454 15731.0053 20678.0836 300.9222 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 1863.0819 3302.9752 3430.7675 732.0828 -39.1416 -1359.0628 0.0000 7782.8164 4978.0844 20691.6037 304.0891 15713.5194 20731.6895 303.0515 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 1815.0872 3265.9233 3410.9937 685.1411 -39.0543 -1282.9354 0.0000 7780.9768 4998.5430 20634.6753 305.3388 15636.1323 20675.0465 302.8900 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 1822.9337 3323.1031 3381.1551 700.2668 -38.9199 -1314.0636 0.0000 7778.8666 4985.5755 20638.9174 304.5467 15653.3419 20674.8740 301.3389 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 1798.8490 3314.9221 3385.3868 699.6649 -38.6041 -1318.0435 0.0000 7776.0320 4974.3614 20592.5684 303.8617 15618.2070 20637.2598 301.8865 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 1813.5922 3327.5820 3420.5008 697.5063 -37.0377 -1338.6599 0.0000 7781.8095 4960.2050 20625.4983 302.9969 15665.2934 20668.2270 300.9809 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 1778.7380 3301.6473 3410.7391 703.7136 -38.3912 -1330.1849 0.0000 7787.9279 4971.3945 20585.5844 303.6804 15614.1898 20625.7708 299.9405 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: 2986.14, 0.012746/step Wall: 3007.41, 0.0128336/step, 0.966082 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 231000 1893.9767 3284.6634 3409.5016 710.2337 -37.0837 -1301.3252 0.0000 7789.2370 4768.3507 20517.5542 291.2774 15749.2035 20552.6619 300.4558 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 1862.5486 3314.9430 3414.8338 683.9460 -36.7992 -1320.9633 0.0000 7789.4878 4810.1449 20518.1416 293.8304 15707.9966 20552.7043 298.3086 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 1786.8943 3379.3356 3447.1637 725.3191 -38.2252 -1350.9258 0.0000 7782.6858 4871.6299 20603.8774 297.5863 15732.2475 20645.7233 298.8255 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 1803.9289 3371.9812 3442.7748 687.1714 -38.2760 -1335.3991 0.0000 7778.8610 4990.3822 20701.4243 304.8403 15711.0421 20744.8150 301.8916 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 1814.2117 3355.4619 3449.4332 683.5577 -38.0000 -1313.9832 0.0000 7781.8042 4937.1657 20669.6513 301.5896 15732.4855 20706.3601 304.0690 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 1858.6187 3380.3293 3420.5580 677.1125 -38.9230 -1357.3875 0.0000 7784.9516 4944.5408 20669.8005 302.0401 15725.2597 20708.5022 304.3471 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 1916.5197 3313.3116 3428.3313 728.9863 -40.4384 -1340.5532 0.0000 7780.5553 4912.2024 20698.9150 300.0647 15786.7125 20742.8795 303.8280 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 1808.4698 3371.2775 3465.7076 707.4122 -39.4764 -1314.0736 0.0000 7781.4572 4923.6723 20704.4468 300.7653 15780.7745 20745.2897 304.1351 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 1793.8045 3275.2982 3439.8038 691.4457 -39.5391 -1332.7808 0.0000 7778.8346 4939.3264 20546.1934 301.7215 15606.8670 20589.6679 303.2878 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 1831.5959 3255.7585 3376.0913 723.9403 -38.6393 -1314.5190 0.0000 7781.1607 4883.2827 20498.6711 298.2981 15615.3883 20536.6318 298.0266 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: 2998.91, 0.0127681/step Wall: 3020.27, 0.0128545/step, 0.964091 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 232000 1772.6396 3338.7341 3392.0174 704.0217 -39.3924 -1352.4178 0.0000 7777.8082 4949.0048 20542.4155 302.3128 15593.4108 20583.3730 299.7085 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 1795.3412 3252.2867 3426.8305 728.3092 -39.3444 -1337.7409 0.0000 7777.8558 4954.2875 20557.8256 302.6355 15603.5381 20598.6516 300.0284 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 1810.1356 3291.4828 3441.7701 709.6843 -38.3330 -1371.1836 0.0000 7778.7796 4928.6098 20550.9457 301.0669 15622.3359 20594.4304 299.1036 LDB: ============= START OF LOAD BALANCING ============== 3024.2 LDB: ============== END OF LOAD BALANCING =============== 3024.2 LDB: =============== DONE WITH MIGRATION ================ 3024.2 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 1823.3141 3305.9127 3427.9179 671.5136 -39.1155 -1341.9171 0.0000 7783.3264 4913.0084 20543.9605 300.1139 15630.9522 20580.3255 299.9500 LDB: ============= START OF LOAD BALANCING ============== 3025.51 LDB: ============== END OF LOAD BALANCING =============== 3025.51 LDB: =============== DONE WITH MIGRATION ================ 3025.51 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 1801.1569 3268.5082 3415.5072 723.7601 -39.6542 -1332.8209 0.0000 7786.0831 4983.0315 20605.5719 304.3913 15622.5405 20645.7112 299.7801 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 1834.0150 3263.1168 3423.4463 697.6474 -39.6409 -1330.8207 0.0000 7786.6956 4984.1949 20618.6542 304.4624 15634.4594 20656.2476 301.8604 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 1817.1195 3316.5494 3407.3058 721.0919 -38.9677 -1351.4508 0.0000 7781.8766 4944.9572 20598.4819 302.0655 15653.5248 20640.3178 301.1906 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 1808.0938 3331.7509 3469.4238 707.0665 -39.3685 -1401.7268 0.0000 7789.5812 4912.8070 20577.6280 300.1016 15664.8209 20617.8126 301.9224 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 1768.1613 3272.2582 3398.3335 723.0785 -39.8026 -1319.1385 0.0000 7788.4223 4973.6827 20564.9955 303.8202 15591.3128 20609.7851 300.7613 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 1815.2907 3328.0687 3396.0411 696.5713 -39.8062 -1337.1675 0.0000 7795.1429 4954.2228 20608.3639 302.6315 15654.1411 20646.9766 299.9897 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: 3011.69, 0.0127766/step Wall: 3033.13, 0.0128639/step, 0.961218 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 233000 1811.6619 3251.8779 3433.0661 692.4951 -40.3535 -1322.5491 0.0000 7789.7090 4862.9334 20478.8408 297.0550 15615.9074 20520.4228 298.4123 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 1787.0287 3309.8920 3445.5460 718.2246 -39.9253 -1350.8407 0.0000 7796.1087 4845.6470 20511.6809 295.9991 15666.0339 20555.9126 296.5973 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 1847.8816 3267.5710 3443.0597 676.4390 -39.3998 -1317.7713 0.0000 7790.9519 4892.9437 20561.6758 298.8882 15668.7322 20600.4486 298.3242 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 1824.9214 3263.6888 3436.5062 731.2747 -40.3589 -1361.0383 0.0000 7789.5870 4887.7557 20532.3366 298.5713 15644.5809 20571.9265 300.1706 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 1804.6725 3222.4721 3437.1682 714.1613 -40.7856 -1349.9723 0.0000 7793.7710 4898.9540 20480.4413 299.2554 15581.4872 20523.2556 297.7410 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 1784.2569 3253.8123 3435.6223 723.1263 -39.4569 -1355.2133 0.0000 7805.3493 4911.7945 20519.2914 300.0397 15607.4969 20563.0241 297.8300 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 1872.9369 3313.3321 3429.8614 681.6120 -39.0883 -1351.1520 0.0000 7804.4900 4945.3803 20657.3723 302.0914 15711.9920 20693.8877 299.7442 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 1862.3211 3317.0469 3414.3828 716.4583 -39.0909 -1363.3600 0.0000 7798.8783 4937.3562 20643.9928 301.6012 15706.6366 20683.4744 302.4050 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 1816.1219 3273.1351 3406.6502 727.5435 -39.4948 -1338.6357 0.0000 7801.0463 4966.9684 20613.3350 303.4101 15646.3666 20654.4440 301.3284 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 1737.9654 3333.4976 3405.5133 722.8195 -39.6545 -1357.7508 0.0000 7797.8213 4965.1078 20565.3196 303.2964 15600.2118 20613.1308 300.0473 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: 3024.43, 0.0127437/step Wall: 3045.96, 0.0128301/step, 0.955133 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 234000 1772.8197 3304.5892 3427.4497 707.0858 -39.8485 -1365.0710 0.0000 7794.1838 4956.4512 20557.6599 302.7676 15601.2087 20605.1525 300.3592 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 1854.4920 3273.7118 3450.1631 696.2122 -39.9225 -1302.8044 0.0000 7791.9626 4927.3739 20651.1887 300.9914 15723.8148 20689.5688 300.9442 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 1781.3519 3324.3556 3434.6870 713.3467 -38.6342 -1353.9314 0.0000 7807.7989 4930.2111 20599.1856 301.1647 15668.9745 20642.5326 301.1361 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 1780.5779 3284.1040 3422.4412 709.4773 -39.3093 -1340.2983 0.0000 7803.1933 4943.0943 20563.2803 301.9517 15620.1860 20603.8716 298.6484 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 1844.6357 3246.3121 3426.1568 737.1973 -38.1911 -1329.8777 0.0000 7804.8604 4840.0506 20531.1441 295.6572 15691.0935 20570.8760 298.7007 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 1789.9781 3295.4729 3374.4558 713.4439 -39.0115 -1330.5114 0.0000 7795.9995 4784.6302 20384.4575 292.2718 15599.8273 20422.8653 295.8802 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 1812.1198 3228.1719 3372.2612 704.5277 -38.3758 -1399.0602 0.0000 7802.4528 4877.6364 20359.7338 297.9532 15482.0974 20401.6354 293.7464 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 1775.7085 3324.8854 3382.9133 690.0537 -38.5249 -1370.6946 0.0000 7796.0340 4831.8682 20392.2436 295.1574 15560.3753 20428.3174 294.0950 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 1815.8931 3229.7679 3411.4998 720.7818 -38.4730 -1371.4410 0.0000 7801.0196 4769.3562 20338.4044 291.3388 15569.0482 20377.8029 292.2036 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 1852.1593 3246.7595 3425.6789 710.9321 -39.0820 -1328.9814 0.0000 7793.2760 4716.6399 20377.3824 288.1186 15660.7425 20414.1778 293.2762 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: 3037.18, 0.0127526/step Wall: 3058.8, 0.0128426/step, 0.952489 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 235000 1742.9599 3250.9896 3437.0790 732.6065 -38.6298 -1349.3418 0.0000 7798.6690 4817.7892 20392.1215 294.2974 15574.3323 20432.0357 294.5230 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 1802.9336 3289.6499 3470.2821 733.1163 -38.6664 -1406.7265 0.0000 7797.1049 4746.9247 20394.6187 289.9686 15647.6941 20432.1761 294.6511 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 1872.2071 3268.7432 3418.6085 732.5022 -39.0762 -1359.4660 0.0000 7788.9799 4781.9990 20464.4977 292.1111 15682.4988 20495.1680 296.3015 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 1783.8125 3337.4922 3456.5290 726.1347 -40.1481 -1406.8753 0.0000 7794.4293 4849.5760 20500.9503 296.2391 15651.3743 20536.8209 297.5796 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 1820.8048 3325.6765 3418.9861 682.1389 -39.9279 -1366.7896 0.0000 7792.6814 4865.2897 20498.8600 297.1990 15633.5703 20539.5313 297.9351 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 1811.2598 3207.5335 3420.1070 714.7101 -40.0342 -1318.9459 0.0000 7789.1565 4902.2995 20486.0863 299.4597 15583.7868 20526.8476 297.4171 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 1801.1934 3290.5837 3450.0171 721.9588 -39.5456 -1371.7464 0.0000 7786.2637 4843.5380 20482.2627 295.8703 15638.7247 20523.4375 297.5738 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 1804.7336 3282.7328 3486.6747 709.3411 -38.9829 -1390.3929 0.0000 7785.6564 4884.1472 20523.9100 298.3509 15639.7628 20559.3969 298.7892 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 1855.2303 3313.7041 3423.8683 702.6349 -38.6558 -1384.7215 0.0000 7784.4303 4899.9444 20556.4348 299.3159 15656.4905 20593.5863 299.5986 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 1800.1997 3345.3434 3461.5282 693.3118 -39.6173 -1320.3657 0.0000 7783.6311 4804.8684 20528.8997 293.5081 15724.0313 20568.4344 299.1119 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: 3049.95, 0.0127655/step Wall: 3071.66, 0.0128606/step, 0.950257 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 236000 1825.1391 3380.5497 3423.5839 692.6636 -38.2617 -1338.6354 0.0000 7779.6360 4817.7329 20542.4081 294.2939 15724.6752 20583.5190 297.4086 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 1874.1463 3269.1847 3473.2845 684.7773 -38.0056 -1325.7875 0.0000 7780.5714 4890.2341 20608.4052 298.7227 15718.1711 20644.9109 299.8976 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 1845.6181 3365.7848 3443.6950 682.2914 -38.8676 -1342.9783 0.0000 7783.0426 4916.4977 20655.0839 300.3270 15738.5862 20687.1252 302.5295 LDB: ============= START OF LOAD BALANCING ============== 3075.6 LDB: ============== END OF LOAD BALANCING =============== 3075.6 LDB: =============== DONE WITH MIGRATION ================ 3075.6 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 1880.7276 3343.9679 3440.9731 700.6933 -39.6125 -1361.8685 0.0000 7790.5933 4934.4626 20689.9367 301.4244 15755.4741 20726.0560 303.9013 LDB: ============= START OF LOAD BALANCING ============== 3076.9 LDB: ============== END OF LOAD BALANCING =============== 3076.9 LDB: =============== DONE WITH MIGRATION ================ 3076.9 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 1846.5889 3345.2082 3412.9645 684.3894 -39.8061 -1337.6477 0.0000 7789.8879 4966.4612 20668.0463 303.3791 15701.5852 20706.1537 303.3545 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 1828.5185 3367.4546 3418.9735 711.3845 -38.9792 -1328.0633 0.0000 7785.7186 4878.0041 20623.0112 297.9756 15745.0071 20662.3113 301.5892 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 1859.8795 3314.0991 3464.4167 714.7716 -38.8967 -1348.6481 0.0000 7779.0005 4926.6321 20671.2548 300.9461 15744.6227 20714.6945 302.3780 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 1800.5960 3357.5319 3449.1700 707.4986 -40.6544 -1320.2735 0.0000 7781.2202 4918.2199 20653.3086 300.4322 15735.0887 20693.8852 301.9780 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 1857.1187 3345.2754 3449.3772 665.6820 -38.9637 -1338.9074 0.0000 7790.1208 4965.7352 20695.4382 303.3347 15729.7030 20734.1448 303.6232 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 1865.5825 3317.9179 3440.3126 724.9198 -38.8330 -1332.7239 0.0000 7788.0924 4970.1469 20735.4151 303.6042 15765.2682 20775.8907 302.6714 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: 3062.73, 0.0127824/step Wall: 3084.54, 0.0128727/step, 0.947574 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 237000 1845.2931 3356.7386 3430.5465 701.6992 -37.5714 -1349.4626 0.0000 7795.3761 4995.1340 20737.7535 305.1306 15742.6195 20776.1761 304.3171 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 1814.5718 3332.0817 3424.8609 691.0045 -37.7759 -1345.9019 0.0000 7787.8519 4993.7996 20660.4927 305.0491 15666.6931 20701.2968 303.8627 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 1822.1343 3291.2890 3439.6858 723.0648 -36.7438 -1334.9114 0.0000 7789.6677 4890.8097 20584.9961 298.7579 15694.1864 20625.3379 300.8809 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 1792.3318 3309.1738 3390.7609 713.2508 -39.8355 -1321.7575 0.0000 7786.0370 5010.9618 20640.9232 306.0974 15629.9614 20684.8325 302.9066 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 1852.7435 3299.6609 3423.8762 692.2542 -38.4956 -1361.8480 0.0000 7782.7697 4916.1992 20567.1602 300.3088 15650.9609 20606.2419 301.7215 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 1777.1130 3296.2349 3442.1003 706.6471 -39.2307 -1293.9106 0.0000 7784.6804 4912.7954 20586.4298 300.1009 15673.6344 20625.0832 297.8510 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 1808.0210 3322.3510 3462.9129 688.6538 -38.5721 -1358.4250 0.0000 7789.7990 4899.3272 20574.0678 299.2782 15674.7405 20610.4922 299.0451 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 1775.9759 3389.4098 3458.6484 672.2222 -37.7702 -1353.6560 0.0000 7784.5207 4896.3156 20585.6664 299.0942 15689.3509 20626.8815 301.8130 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 1797.7963 3395.5205 3432.1455 683.4983 -39.2112 -1348.1117 0.0000 7784.0267 4884.8289 20590.4933 298.3925 15705.6644 20628.7616 300.6417 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 1835.6631 3285.4130 3438.2727 717.5453 -38.2840 -1337.8504 0.0000 7785.0438 4823.9597 20509.7631 294.6743 15685.8035 20545.4189 299.0936 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: 3075.49, 0.0127612/step Wall: 3097.38, 0.0128473/step, 0.942136 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 238000 1809.1173 3335.4066 3426.4478 648.1932 -38.8530 -1347.7736 0.0000 7787.6336 4889.2345 20509.4062 298.6617 15620.1717 20546.1664 298.6395 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 1780.0418 3298.9337 3415.5514 678.8616 -40.6447 -1332.9307 0.0000 7791.5785 4850.8668 20442.2584 296.3179 15591.3916 20483.9375 298.2319 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 1802.0080 3316.4905 3427.5221 688.7263 -40.1719 -1359.4348 0.0000 7787.2236 4892.1588 20514.5225 298.8403 15622.3637 20550.3912 298.6116 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 1806.3813 3305.2051 3409.8668 685.4018 -39.5932 -1322.8959 0.0000 7785.9415 4936.2065 20566.5139 301.5310 15630.3074 20599.5389 300.0194 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 1770.6264 3341.1185 3436.2678 703.6677 -39.5199 -1341.8894 0.0000 7788.9391 4875.1655 20534.3757 297.8022 15659.2102 20572.4623 299.5715 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 1787.4498 3347.8347 3438.0276 702.1128 -39.9275 -1325.5548 0.0000 7786.2940 4875.1184 20571.3550 297.7994 15696.2366 20607.7429 298.5841 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 1813.8275 3300.2579 3411.3660 698.3726 -39.0821 -1344.6443 0.0000 7783.2320 4902.2427 20525.5723 299.4563 15623.3297 20569.1608 299.0717 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 1769.3678 3288.6573 3441.8437 675.1489 -37.6498 -1309.1496 0.0000 7776.7143 4970.4408 20575.3734 303.6222 15604.9326 20617.5180 299.1780 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 1820.8219 3287.6839 3452.7784 724.0999 -38.6889 -1371.2026 0.0000 7790.8918 4921.7080 20588.0923 300.6453 15666.3843 20629.1136 300.4015 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 1811.9512 3307.2542 3440.8719 698.6997 -38.7153 -1340.9307 0.0000 7788.3889 4852.7802 20520.3001 296.4348 15667.5199 20561.9592 298.9701 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: 3088.26, 0.0127649/step Wall: 3110.24, 0.0128542/step, 0.939072 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 239000 1759.9801 3283.8199 3401.2884 697.8218 -38.4492 -1304.8840 0.0000 7775.8719 4856.7180 20432.1669 296.6754 15575.4489 20476.5032 296.7240 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 1821.8655 3272.6211 3425.1864 687.3955 -37.6923 -1353.8562 0.0000 7776.2271 4845.7871 20437.5342 296.0076 15591.7471 20475.3288 295.8717 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 1798.9783 3266.6537 3428.5490 709.0313 -39.1281 -1302.6358 0.0000 7773.7673 4842.4888 20477.7045 295.8062 15635.2158 20518.2122 295.9932 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 1801.6495 3397.1201 3429.9182 713.2652 -39.0529 -1371.1388 0.0000 7783.5092 4786.6442 20501.9148 292.3949 15715.2706 20541.5785 297.4891 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 1862.5817 3242.4386 3430.4897 718.7938 -38.4350 -1337.8857 0.0000 7774.1378 4852.3973 20504.5182 296.4114 15652.1209 20546.7421 298.4596 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 1821.1763 3271.5304 3427.5821 724.3506 -36.4704 -1283.0658 0.0000 7769.6088 4852.5928 20547.3048 296.4234 15694.7120 20586.8321 297.3139 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 1819.9225 3301.7035 3434.3979 689.2198 -36.3557 -1325.1685 0.0000 7772.4379 4904.5226 20560.6800 299.5955 15656.1573 20600.4581 298.7954 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 1853.1677 3290.7233 3454.6316 680.0303 -36.9031 -1339.9475 0.0000 7772.4660 4841.5899 20515.7582 295.7513 15674.1683 20554.4296 299.2901 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 1859.4312 3337.2820 3428.5083 692.9569 -37.4959 -1324.5041 0.0000 7771.7548 4900.9160 20628.8492 299.3752 15727.9332 20662.9280 299.5252 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 1819.1827 3342.6751 3401.4572 692.6450 -37.7402 -1320.4036 0.0000 7780.6921 4897.6445 20576.1528 299.1754 15678.5083 20614.3808 301.6819 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: 3100.98, 0.0127246/step Wall: 3123.05, 0.0128122/step, 0.932441 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240000 1820.3621 3297.5405 3417.5100 716.7792 -38.2114 -1347.2055 0.0000 7779.4095 4924.1792 20570.3637 300.7963 15646.1844 20609.9058 300.0552 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 1849.2461 3254.2569 3421.2686 701.8748 -37.9244 -1329.7139 0.0000 7780.0369 4970.4851 20609.5302 303.6249 15639.0451 20650.7675 302.2542 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 1791.1592 3301.8440 3409.1690 725.2507 -38.0028 -1366.0008 0.0000 7786.1385 4984.2810 20593.8388 304.4676 15609.5578 20635.4422 301.0522 LDB: ============= START OF LOAD BALANCING ============== 3126.98 LDB: ============== END OF LOAD BALANCING =============== 3126.98 LDB: =============== DONE WITH MIGRATION ================ 3126.98 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 1813.7415 3343.5378 3430.1897 694.6732 -38.1030 -1341.8825 0.0000 7787.8298 4819.8499 20509.8363 294.4233 15689.9864 20551.6154 298.8831 LDB: ============= START OF LOAD BALANCING ============== 3128.29 LDB: ============== END OF LOAD BALANCING =============== 3128.29 LDB: =============== DONE WITH MIGRATION ================ 3128.29 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 1804.7707 3357.4162 3397.3145 706.8634 -38.2489 -1348.3017 0.0000 7786.5838 4860.2202 20526.6182 296.8893 15666.3980 20562.9843 298.3672 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 1778.6288 3302.4270 3425.1040 724.8065 -36.8265 -1337.2775 0.0000 7776.6571 4859.0902 20492.6098 296.8203 15633.5195 20531.3812 299.5746 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 1816.3267 3243.6176 3460.5952 699.5224 -38.3314 -1341.1762 0.0000 7783.6129 4938.1824 20562.3496 301.6517 15624.1673 20604.4666 298.3601 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 1795.7324 3314.6195 3423.9985 689.9606 -38.8520 -1284.7048 0.0000 7776.7305 4819.6996 20497.1844 294.4141 15677.4847 20535.5819 299.5846 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 1801.3278 3342.9915 3445.3378 691.1949 -38.4421 -1322.9610 0.0000 7771.0073 4803.8829 20494.3391 293.4479 15690.4562 20535.4605 296.1156 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 1795.6281 3268.8103 3431.7544 703.6292 -38.1213 -1358.6704 0.0000 7777.7103 4919.8274 20500.5680 300.5304 15580.7406 20540.1462 297.7134 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: 3113.75, 0.0127695/step Wall: 3135.92, 0.0128659/step, 0.932777 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 241000 1836.4434 3285.1895 3427.2958 715.5776 -38.7469 -1349.5313 0.0000 7777.7939 4822.2953 20476.3173 294.5726 15654.0219 20512.8523 296.7947 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 1723.1495 3273.8463 3459.1843 700.3796 -37.0493 -1292.8304 0.0000 7766.7000 4863.0535 20456.4335 297.0624 15593.3800 20496.3761 297.7872 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 1757.7097 3292.7483 3460.0912 698.1553 -37.6177 -1310.7951 0.0000 7760.2729 4930.8300 20551.3947 301.2025 15620.5646 20591.1367 297.6183 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 1771.1591 3334.2692 3425.4618 737.9138 -36.8241 -1306.3778 0.0000 7766.1542 4958.6736 20650.4298 302.9034 15691.7562 20686.9107 300.2489 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 1801.9270 3298.0313 3444.6348 699.1758 -38.6338 -1330.4767 0.0000 7775.2743 4952.9935 20602.9261 302.5564 15649.9326 20642.8313 302.5922 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 1778.7629 3225.7670 3462.8442 723.6612 -38.5067 -1306.0899 0.0000 7769.2894 4944.5796 20560.3078 302.0424 15615.7282 20597.7541 300.6489 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 1818.6469 3279.8651 3452.3208 709.6499 -38.1243 -1317.8407 0.0000 7775.0036 4936.1282 20615.6496 301.5262 15679.5214 20652.6267 302.0474 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 1760.0591 3345.6294 3412.7795 730.5558 -37.6928 -1326.8410 0.0000 7773.6482 4951.3078 20609.4459 302.4534 15658.1381 20647.3847 301.8023 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 1812.6383 3274.6580 3409.7061 702.1694 -39.5035 -1333.6595 0.0000 7774.3007 5015.7369 20616.0465 306.3891 15600.3096 20649.3434 302.1841 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 1771.8581 3321.8740 3431.7597 715.9547 -39.4718 -1325.3841 0.0000 7766.8335 4916.2455 20559.6697 300.3116 15643.4241 20601.7182 301.5302 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: 3126.51, 0.0127579/step Wall: 3148.76, 0.0128425/step, 0.927513 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 242000 1761.8754 3308.2600 3454.3098 698.0977 -39.1142 -1271.6911 0.0000 7768.1655 4860.9393 20540.8423 296.9332 15679.9030 20579.2081 299.4404 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 1756.1822 3281.3770 3412.2715 710.8745 -39.2029 -1341.0281 0.0000 7772.1919 4981.1156 20533.7818 304.2743 15552.6662 20580.2447 299.9988 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 1759.6839 3406.4670 3446.8677 703.5447 -39.3400 -1370.5936 0.0000 7777.9125 4831.9997 20516.5420 295.1654 15684.5423 20554.9184 299.6462 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 1831.6229 3256.0353 3452.5642 721.1361 -38.3384 -1318.1511 0.0000 7775.7623 4823.1102 20503.7415 294.6224 15680.6312 20540.1535 298.6796 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 1805.6893 3356.6691 3428.1445 696.4945 -37.4728 -1358.3073 0.0000 7777.4259 4845.6562 20514.2994 295.9997 15668.6432 20553.4415 298.0357 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 1787.4867 3349.2093 3404.9293 709.6618 -38.7066 -1327.3732 0.0000 7775.5855 4895.1846 20555.9773 299.0251 15660.7927 20595.2314 298.5941 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 1785.3273 3320.6461 3412.7490 736.0314 -38.6032 -1307.7095 0.0000 7767.5198 4883.8728 20559.8337 298.3341 15675.9609 20600.0371 300.4022 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 1807.6117 3333.4509 3418.9488 683.3352 -37.8712 -1328.7599 0.0000 7774.5051 4872.8303 20524.0509 297.6596 15651.2206 20560.1475 300.1118 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 1792.7508 3300.6118 3431.3229 710.8392 -38.3253 -1346.0657 0.0000 7774.4219 4862.7245 20488.2802 297.0423 15625.5557 20525.0927 299.3572 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 1759.7915 3329.7285 3420.0293 715.9607 -39.1307 -1366.1869 0.0000 7774.0157 4916.0716 20510.2797 300.3010 15594.2082 20550.2805 298.7355 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: 3139.27, 0.0127651/step Wall: 3161.61, 0.0128522/step, 0.924647 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 243000 1822.1211 3277.3100 3423.6536 705.8073 -40.2017 -1387.3296 0.0000 7781.5848 4954.2093 20537.1549 302.6307 15582.9456 20578.9076 299.1676 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 1798.1536 3209.5453 3444.9613 731.7265 -39.9940 -1334.1551 0.0000 7778.3791 4974.5065 20563.1232 303.8705 15588.6167 20604.8480 298.7670 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 1738.8672 3329.0346 3437.7212 718.9228 -39.8488 -1302.4647 0.0000 7767.7853 4846.2425 20496.2601 296.0355 15650.0176 20536.7423 300.5675 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 1752.7078 3243.5045 3431.9011 716.0780 -39.1053 -1344.5491 0.0000 7762.2860 4968.5535 20491.3763 303.5069 15522.8229 20532.7806 297.9016 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 1797.3286 3382.7929 3419.4257 714.0652 -39.7447 -1378.3204 0.0000 7771.3556 4863.2789 20530.1819 297.0761 15666.9030 20567.2701 297.6125 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 1750.5749 3267.9072 3411.6343 683.3480 -39.0688 -1332.6234 0.0000 7766.3923 5003.2261 20511.3905 305.6249 15508.1644 20553.4083 299.7879 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 1765.7008 3334.8984 3454.1530 708.7305 -39.3370 -1333.9416 0.0000 7770.8133 4848.7421 20509.7595 296.1882 15661.0173 20548.5605 299.4585 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 1784.0712 3320.4013 3439.7553 685.6440 -38.8612 -1319.3883 0.0000 7772.3552 4945.0653 20589.0429 302.0721 15643.9776 20627.5400 299.8614 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 1776.0548 3255.9800 3423.9700 737.3095 -38.8891 -1352.8878 0.0000 7773.6369 4952.9052 20528.0795 302.5510 15575.1743 20570.3733 299.3080 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 1780.8702 3319.1128 3456.2518 716.7220 -39.1089 -1336.3249 0.0000 7772.2640 4869.7743 20539.5613 297.4729 15669.7870 20576.6544 299.4911 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: 3152.04, 0.0127625/step Wall: 3174.46, 0.0128496/step, 0.920889 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 244000 1756.0313 3314.8086 3423.2233 690.0612 -40.2209 -1325.5266 0.0000 7771.0382 4900.8375 20490.2525 299.3704 15589.4150 20529.9136 298.4404 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 1774.7415 3337.3755 3414.8627 706.7496 -39.9639 -1341.5326 0.0000 7772.5767 4850.2269 20475.0363 296.2789 15624.8094 20513.5637 298.0374 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 1762.3230 3241.5500 3419.4879 728.5160 -40.2197 -1347.1697 0.0000 7776.3031 4902.9056 20443.6963 299.4968 15540.7907 20485.9799 298.5933 LDB: ============= START OF LOAD BALANCING ============== 3178.41 LDB: ============== END OF LOAD BALANCING =============== 3178.41 LDB: =============== DONE WITH MIGRATION ================ 3178.41 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 1737.0500 3248.5760 3443.7668 694.9117 -41.4227 -1329.6743 0.0000 7772.6796 4840.8298 20366.7170 295.7048 15525.8871 20404.4749 294.6752 LDB: ============= START OF LOAD BALANCING ============== 3179.71 LDB: ============== END OF LOAD BALANCING =============== 3179.71 LDB: =============== DONE WITH MIGRATION ================ 3179.71 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 1737.1307 3307.8907 3441.5833 675.8666 -41.8828 -1351.0666 0.0000 7766.2193 4859.8097 20395.5508 296.8642 15535.7411 20431.9674 295.3012 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 1732.3227 3266.2544 3434.1503 712.1301 -40.9938 -1352.9934 0.0000 7764.4745 4909.9582 20425.3030 299.9276 15515.3448 20463.3224 296.7812 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 1683.7664 3282.2045 3430.4771 734.4154 -41.5228 -1354.1522 0.0000 7765.9763 4925.3423 20426.5070 300.8673 15501.1647 20470.1959 297.4090 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 1718.9368 3355.3572 3407.0609 684.3462 -41.0854 -1351.7006 0.0000 7765.5665 4837.7144 20376.1960 295.5145 15538.4816 20414.0836 295.7594 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 1767.1241 3285.1033 3424.7839 717.0019 -39.8724 -1337.6173 0.0000 7764.2883 4874.2513 20455.0631 297.7464 15580.8119 20491.0132 295.7155 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 1828.0710 3331.7318 3419.5502 693.7141 -39.7793 -1352.3566 0.0000 7760.5655 4863.8777 20505.3744 297.1127 15641.4967 20542.5429 298.4683 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: 3164.86, 0.0128254/step Wall: 3187.37, 0.0129119/step, 0.921766 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 245000 1815.1637 3354.3208 3426.6267 705.8904 -39.9847 -1350.9331 0.0000 7768.5400 4880.1329 20559.7566 298.1057 15679.6237 20597.6778 301.2023 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 1780.8310 3294.8071 3421.8520 722.3179 -38.3754 -1319.9543 0.0000 7767.9413 4841.4167 20470.8363 295.7407 15629.4196 20506.5235 299.5427 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 1784.5437 3303.4666 3418.3167 702.1069 -39.0506 -1380.6659 0.0000 7771.9093 4881.2986 20441.9253 298.1769 15560.6268 20480.0370 298.2000 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 1782.9287 3279.8991 3441.4380 702.2919 -40.9619 -1366.7478 0.0000 7775.1703 4854.1402 20428.1585 296.5179 15574.0183 20470.9038 297.9929 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 1808.3772 3290.6546 3420.8621 687.8024 -40.9461 -1338.0091 0.0000 7777.6316 4900.4815 20506.8541 299.3487 15606.3726 20542.0459 298.5660 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 1802.8752 3300.9117 3392.1888 709.1279 -40.7899 -1321.4675 0.0000 7776.3308 4853.5245 20472.7015 296.4803 15619.1770 20515.0959 298.1147 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 1770.6274 3356.1205 3440.2441 696.0546 -40.7972 -1368.4019 0.0000 7776.1190 4912.5703 20542.5368 300.0871 15629.9665 20583.2125 299.3507 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 1794.4107 3348.3196 3409.3909 681.8816 -39.9613 -1325.7065 0.0000 7774.7670 4921.5900 20564.6920 300.6381 15643.1020 20604.4135 300.6846 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 1832.1224 3351.3405 3383.7346 704.5758 -39.6019 -1355.5378 0.0000 7774.6841 4903.3282 20554.6459 299.5226 15651.3178 20592.3971 301.6562 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 1827.8994 3270.8760 3410.5979 717.8382 -38.8366 -1280.1812 0.0000 7766.9092 4830.2831 20505.3858 295.0606 15675.1027 20543.2486 299.9850 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: 3177.64, 0.0127776/step Wall: 3200.24, 0.0128646/step, 0.914813 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 246000 1789.2075 3362.6609 3456.2440 684.6880 -39.6729 -1324.4718 0.0000 7777.0964 4849.8125 20555.5647 296.2535 15705.7522 20595.1392 298.9100 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 1768.8143 3259.0415 3441.0928 681.8794 -40.0534 -1344.0763 0.0000 7772.4987 4911.1401 20450.3371 299.9998 15539.1970 20491.2350 298.9680 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 1816.4617 3308.0969 3440.4483 699.9149 -40.2926 -1341.3937 0.0000 7775.0894 4808.3109 20466.6357 293.7184 15658.3248 20502.9117 295.7065 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 1785.4840 3252.5396 3402.4138 712.5882 -39.6764 -1313.8178 0.0000 7779.1611 4840.5279 20419.2203 295.6864 15578.6924 20459.5175 297.6918 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 1840.4334 3250.6692 3414.4347 727.3228 -39.8903 -1349.8663 0.0000 7784.7736 4826.1591 20454.0362 294.8087 15627.8771 20489.6722 297.3455 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 1817.6509 3302.9874 3379.2661 702.2588 -41.1945 -1327.6927 0.0000 7780.9677 4898.5833 20512.8271 299.2327 15614.2437 20552.6804 297.4249 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 1820.1715 3243.1752 3458.7692 728.8009 -40.7922 -1328.6225 0.0000 7776.9082 4843.3450 20501.7553 295.8585 15658.4103 20542.0468 297.6518 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 1863.0922 3283.5780 3409.8448 702.1690 -41.6421 -1334.0778 0.0000 7776.7134 4805.7442 20465.4217 293.5616 15659.6775 20500.7918 297.6443 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 1781.7476 3302.2153 3439.0135 706.4014 -40.8956 -1363.9595 0.0000 7782.5617 4863.6184 20470.7027 297.0969 15607.0843 20513.1568 298.1860 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 1799.8195 3362.5967 3425.5523 708.2057 -40.7385 -1349.5968 0.0000 7779.6451 4820.7126 20506.1967 294.4760 15685.4841 20542.5573 297.0120 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: 3190.44, 0.012798/step Wall: 3213.12, 0.0128849/step, 0.912681 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 247000 1796.7575 3343.8529 3408.3974 729.8247 -39.8700 -1336.7189 0.0000 7776.7766 4809.9374 20488.9576 293.8177 15679.0202 20524.3768 298.7572 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 1803.6903 3359.6547 3394.3705 711.7623 -39.9383 -1432.0882 0.0000 7779.2626 4884.0002 20460.7142 298.3419 15576.7140 20498.2461 298.1089 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 1793.3245 3267.2188 3365.3325 722.8814 -39.7308 -1333.8675 0.0000 7768.0499 4878.1651 20421.3738 297.9855 15543.2088 20463.2603 296.2030 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 1809.8654 3289.6231 3429.9727 756.9084 -39.6819 -1369.3653 0.0000 7780.3464 4766.1573 20423.8260 291.1434 15657.6687 20460.5265 296.3708 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 1826.8948 3278.1462 3375.1139 716.1884 -40.4831 -1346.4025 0.0000 7774.8889 4790.5173 20374.8639 292.6315 15584.3467 20411.8653 295.9757 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 1773.7377 3273.4939 3416.8895 688.8918 -40.7832 -1374.3363 0.0000 7775.8355 4873.0532 20386.7821 297.6732 15513.7289 20427.7315 295.0202 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 1815.5269 3363.7771 3432.5418 690.3851 -41.2779 -1369.8889 0.0000 7770.9763 4881.5629 20543.6035 298.1930 15662.0405 20578.5119 299.3918 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 1822.2346 3347.1340 3405.6175 694.2405 -41.1143 -1358.7768 0.0000 7770.4036 4908.5527 20548.2917 299.8417 15639.7390 20584.4711 300.1295 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 1815.6195 3319.9272 3408.4251 696.2710 -41.4872 -1350.0083 0.0000 7769.0989 4925.9772 20543.8234 300.9061 15617.8461 20584.5039 301.1187 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 1745.6526 3296.0972 3422.5274 724.7501 -41.3725 -1331.0766 0.0000 7772.0122 4919.3439 20507.9343 300.5009 15588.5904 20548.2989 299.8637 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: 3203.27, 0.0128281/step Wall: 3226.04, 0.0129149/step, 0.91122 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 248000 1756.4616 3310.0735 3425.4942 699.8599 -41.1305 -1347.4987 0.0000 7782.9199 4972.5527 20558.7326 303.7512 15586.1799 20603.5940 299.9739 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 1790.6493 3333.8941 3422.8854 720.0546 -39.3723 -1332.7042 0.0000 7790.9667 4895.2546 20581.6281 299.0294 15686.3735 20617.2071 299.8617 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 1807.4220 3332.7163 3403.8154 704.9298 -38.0195 -1332.6863 0.0000 7802.7864 4935.5132 20616.4773 301.4886 15680.9641 20657.9094 300.6017 LDB: ============= START OF LOAD BALANCING ============== 3229.98 LDB: ============== END OF LOAD BALANCING =============== 3229.98 LDB: =============== DONE WITH MIGRATION ================ 3229.98 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 1768.5600 3336.4027 3403.2428 681.3671 -39.4887 -1337.3627 0.0000 7797.2981 5003.6562 20613.6754 305.6512 15610.0193 20659.2147 300.3845 LDB: ============= START OF LOAD BALANCING ============== 3231.29 LDB: ============== END OF LOAD BALANCING =============== 3231.29 LDB: =============== DONE WITH MIGRATION ================ 3231.29 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 1809.2481 3354.2778 3420.8788 683.7174 -39.9535 -1301.1914 0.0000 7795.2648 4948.6516 20670.8934 302.2912 15722.2418 20708.3390 302.8778 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 1776.1339 3292.9104 3420.4028 726.0994 -40.2981 -1315.8030 0.0000 7801.3445 4960.5819 20621.3718 303.0200 15660.7899 20657.1406 302.6541 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 1850.0629 3351.4447 3406.9255 709.4101 -40.1143 -1364.5200 0.0000 7801.4253 4872.0796 20586.7137 297.6137 15714.6342 20624.3702 301.2610 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 1793.3839 3314.6543 3423.6494 716.8590 -39.9571 -1316.4192 0.0000 7787.4555 4857.5170 20537.1430 296.7242 15679.6260 20571.8693 300.1224 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 1773.0697 3241.3139 3427.7572 698.5666 -39.2252 -1348.7192 0.0000 7792.1598 4965.3415 20510.2643 303.3107 15544.9228 20555.6997 300.5829 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 1797.2394 3333.1245 3412.3916 696.4375 -39.6313 -1288.5586 0.0000 7786.9145 4912.2462 20610.1638 300.0673 15697.9176 20647.6513 299.3494 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: 3216.07, 0.0128086/step Wall: 3238.93, 0.0128947/step, 0.906209 hours remaining, 93.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 249000 1803.7564 3395.9558 3408.9799 673.9760 -40.2528 -1347.3911 0.0000 7796.3107 4896.9976 20588.3326 299.1359 15691.3349 20627.1841 301.3928 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 1797.5878 3308.5071 3396.7479 691.9575 -39.5956 -1340.6775 0.0000 7796.7977 4963.5409 20574.8658 303.2007 15611.3249 20612.1513 301.0812 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 1811.7205 3301.9340 3404.1773 715.6108 -40.2430 -1335.2128 0.0000 7793.2257 4902.4951 20553.7075 299.4717 15651.2125 20593.5584 300.0090 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 1814.2302 3297.2405 3432.4602 713.7846 -40.0389 -1337.3542 0.0000 7794.0322 4901.1103 20575.4649 299.3871 15674.3546 20618.3276 300.7338 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 1828.1503 3323.9760 3390.9592 725.1725 -39.7359 -1338.5536 0.0000 7785.8276 4881.6688 20557.4649 298.1995 15675.7961 20598.2688 300.9276 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 1825.5432 3401.9613 3401.9653 686.1416 -39.9264 -1347.1596 0.0000 7782.6193 4927.7490 20638.8939 301.0143 15711.1449 20673.4516 300.1626 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 1842.5756 3297.0778 3384.3049 709.1375 -40.6510 -1342.4921 0.0000 7775.9311 4864.0053 20489.8892 297.1205 15625.8839 20529.4044 301.3801 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 1793.9129 3353.8237 3434.0769 680.5743 -40.4394 -1323.3615 0.0000 7780.4154 4879.8903 20558.8925 298.0909 15679.0022 20602.3977 299.2815 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 1846.0183 3285.0408 3403.8117 710.3041 -39.7962 -1350.5529 0.0000 7777.6472 4893.6864 20526.1594 298.9336 15632.4730 20564.0719 299.1574 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 1811.8573 3328.0993 3419.2548 693.9785 -40.0018 -1370.8529 0.0000 7781.7261 4918.9404 20543.0017 300.4763 15624.0613 20578.3122 301.3622 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: 3228.87, 0.0127941/step Wall: 3251.81, 0.0128779/step, 0.901456 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250000 1779.2189 3370.0460 3431.7336 666.2536 -39.7156 -1350.1618 0.0000 7777.2035 4909.9700 20544.5483 299.9283 15634.5783 20587.9093 300.8379 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 1828.0169 3345.2055 3416.3491 676.3922 -40.0340 -1337.6219 0.0000 7776.0681 4904.5170 20568.8929 299.5952 15664.3759 20605.5183 300.9513 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 1811.4425 3291.8266 3420.5685 690.7752 -39.0746 -1351.4108 0.0000 7780.4121 4943.9535 20548.4929 302.0042 15604.5395 20589.2777 300.7757 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 1784.4660 3337.8217 3431.3372 692.2538 -39.2567 -1387.9488 0.0000 7783.4040 4902.0434 20504.1206 299.4441 15602.0772 20544.7501 298.9296 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 1785.8877 3252.4873 3406.8935 685.6275 -39.0180 -1348.8773 0.0000 7775.7622 4934.4709 20453.2338 301.4249 15518.7629 20493.5789 299.0594 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 1795.2569 3311.6935 3382.9324 680.6897 -38.7738 -1367.3296 0.0000 7775.7916 4847.7173 20387.9780 296.1256 15540.2607 20431.3548 296.8038 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 1802.8910 3280.7606 3377.0119 705.7484 -38.3502 -1373.5164 0.0000 7770.3034 4961.4584 20486.3071 303.0735 15524.8487 20529.9055 295.6430 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 1830.8341 3284.7184 3381.8101 721.6049 -38.9741 -1364.8037 0.0000 7770.5080 4938.0576 20523.7554 301.6440 15585.6977 20564.6335 299.4849 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 1843.5430 3242.6191 3412.2399 688.9669 -39.4218 -1320.5645 0.0000 7773.6532 4903.2709 20504.3068 299.5191 15601.0359 20536.4439 299.0712 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 1818.8172 3279.9589 3384.2028 719.4114 -39.9024 -1337.9139 0.0000 7781.7140 4814.4630 20420.7510 294.0942 15606.2880 20458.0955 297.1833 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: 3241.65, 0.0127784/step Wall: 3264.67, 0.0128631/step, 0.896845 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 251000 1782.4508 3259.4610 3397.8468 684.9938 -40.3999 -1369.6150 0.0000 7786.3187 4852.2272 20353.2834 296.4010 15501.0562 20393.2159 294.1995 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 1781.1470 3296.6242 3416.0059 685.6486 -39.8171 -1327.5138 0.0000 7778.8883 4825.6558 20416.6389 294.7779 15590.9831 20456.7181 295.3745 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 1762.0146 3257.9369 3393.7806 756.7473 -40.2848 -1395.3499 0.0000 7781.7239 4942.4773 20459.0459 301.9140 15516.5687 20503.0447 295.7545 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 1744.5798 3272.3840 3392.9947 713.9861 -40.9959 -1327.2154 0.0000 7777.2767 4992.1628 20525.1728 304.9491 15533.0100 20564.8900 298.8321 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 1821.0890 3385.1792 3390.3400 678.6697 -41.2948 -1368.0712 0.0000 7776.8341 4877.3137 20520.0598 297.9335 15642.7461 20558.5844 299.5709 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 1775.5691 3214.5691 3411.4742 720.2592 -41.0454 -1323.0318 0.0000 7775.1614 5025.9145 20558.8702 307.0108 15532.9557 20602.9024 300.0552 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 1795.6305 3269.6194 3422.2087 691.4948 -39.7687 -1318.4946 0.0000 7775.6119 4941.4059 20537.7079 301.8486 15596.3020 20579.3938 298.8932 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 1813.8265 3321.8004 3445.1812 695.8217 -39.1885 -1328.2480 0.0000 7776.5595 4854.4228 20540.1756 296.5352 15685.7528 20577.2242 299.0112 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 1777.7138 3251.0713 3414.7073 675.4706 -40.0440 -1377.0017 0.0000 7778.1079 5024.9394 20504.9647 306.9513 15480.0252 20551.2818 299.6516 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 1807.1785 3354.6951 3437.5061 703.4270 -39.8583 -1344.1833 0.0000 7778.8533 4869.0815 20566.6999 297.4306 15697.6185 20604.2640 300.3381 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: 3254.41, 0.0127651/step Wall: 3277.52, 0.0128464/step, 0.892109 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 252000 1822.4351 3302.3246 3401.8531 718.9745 -41.1949 -1356.9358 0.0000 7780.6777 4925.5409 20553.6753 300.8795 15628.1344 20596.0421 299.8148 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 1812.3786 3350.7497 3419.2187 680.8654 -41.3123 -1404.8904 0.0000 7790.1279 4969.2362 20576.3738 303.5486 15607.1376 20616.4587 300.2895 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 1825.8025 3372.2273 3392.6607 701.7780 -40.2382 -1406.7445 0.0000 7795.2042 4860.7529 20501.4427 296.9218 15640.6899 20534.6073 300.3484 LDB: ============= START OF LOAD BALANCING ============== 3281.46 LDB: ============== END OF LOAD BALANCING =============== 3281.46 LDB: =============== DONE WITH MIGRATION ================ 3281.46 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 1809.4778 3294.3210 3451.5545 720.9087 -39.9203 -1361.0677 0.0000 7788.6726 4841.2051 20505.1517 295.7278 15663.9466 20539.5809 299.0454 LDB: ============= START OF LOAD BALANCING ============== 3282.77 LDB: ============== END OF LOAD BALANCING =============== 3282.77 LDB: =============== DONE WITH MIGRATION ================ 3282.77 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 1742.3093 3345.2166 3439.3374 688.8189 -39.3316 -1351.7331 0.0000 7787.2247 4943.2696 20555.1120 301.9624 15611.8424 20594.8499 299.5650 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 1799.6024 3362.1660 3422.0086 706.6619 -39.7575 -1365.1307 0.0000 7784.1707 4863.9731 20533.6945 297.1186 15669.7214 20573.5428 299.8898 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 1833.7046 3282.6978 3443.3569 745.8184 -38.7894 -1398.7270 0.0000 7782.9674 4979.7085 20630.7373 304.1883 15651.0287 20667.2011 301.2692 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 1803.3317 3348.5044 3425.8017 707.9755 -38.3868 -1364.3628 0.0000 7784.1922 4950.9154 20617.9712 302.4295 15667.0558 20657.1386 302.6591 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 1801.1225 3372.4382 3433.6665 699.7226 -37.4235 -1324.7490 0.0000 7781.0587 4887.8802 20613.7161 298.5789 15725.8359 20652.1434 302.8994 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 1741.4682 3398.4254 3435.9426 677.2962 -37.7664 -1346.3436 0.0000 7781.7661 4838.2814 20489.0699 295.5492 15650.7885 20533.0410 298.9307 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: 3267.23, 0.012822/step Wall: 3290.42, 0.0129053/step, 0.892616 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 253000 1788.8196 3345.1478 3421.6497 713.7708 -37.7579 -1371.4681 0.0000 7784.6932 4796.6319 20441.4870 293.0050 15644.8551 20479.2821 297.3974 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 1820.4205 3277.2432 3376.9050 712.8475 -39.5378 -1348.8179 0.0000 7787.3333 4868.2092 20454.6029 297.3773 15586.3938 20489.2733 296.0444 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 1825.0478 3298.6501 3410.6057 684.2217 -39.8916 -1318.3565 0.0000 7777.8879 4878.8036 20516.9687 298.0245 15638.1651 20554.9457 298.0502 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 1711.9777 3337.0034 3426.3470 697.5079 -39.7466 -1344.8479 0.0000 7784.0743 4881.9176 20454.2335 298.2147 15572.3159 20493.1236 297.5411 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 1773.7436 3302.0053 3395.6807 699.9215 -39.8416 -1359.6760 0.0000 7788.4526 4849.7308 20410.0170 296.2486 15560.2862 20447.0838 295.7953 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 1813.7153 3252.3808 3409.1623 682.0261 -40.7268 -1294.2413 0.0000 7782.0598 4802.7862 20407.1624 293.3809 15604.3762 20448.0217 296.1599 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 1795.4513 3349.5180 3404.2216 697.6770 -41.6904 -1407.3027 0.0000 7783.4279 4851.9790 20433.2817 296.3859 15581.3027 20467.7215 296.9597 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 1753.5020 3292.7077 3414.2367 696.6602 -41.6719 -1338.9084 0.0000 7776.7119 4881.9316 20435.1698 298.2156 15553.2383 20477.0622 296.3779 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 1767.3378 3357.1884 3395.3600 683.0554 -40.4759 -1332.3543 0.0000 7773.4785 4823.5761 20427.1661 294.6509 15603.5901 20467.5176 296.4518 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 1778.5191 3353.1384 3403.3427 683.0612 -40.2958 -1325.6589 0.0000 7773.1122 4841.8170 20467.0358 295.7651 15625.2188 20502.5246 295.4063 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: 3279.99, 0.0127561/step Wall: 3303.26, 0.0128374/step, 0.884352 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 254000 1768.4810 3314.0532 3376.5768 719.4957 -41.3852 -1336.4131 0.0000 7776.3476 4978.2710 20555.4270 304.1005 15577.1560 20596.7211 298.1915 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 1790.7461 3324.8622 3385.3838 690.5362 -41.1061 -1297.9242 0.0000 7777.0507 4894.8989 20524.4475 299.0077 15629.5486 20564.6879 298.7911 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 1830.0904 3256.7979 3406.9418 689.4832 -40.0639 -1311.0445 0.0000 7777.9730 4887.2801 20497.4580 298.5423 15610.1779 20535.5270 298.2085 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 1813.2311 3298.3076 3398.9505 710.0349 -40.7775 -1344.8100 0.0000 7772.9427 4880.5988 20488.4782 298.1341 15607.8795 20526.5142 299.0817 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 1866.1203 3370.2988 3421.7241 683.9606 -39.8422 -1359.6135 0.0000 7776.1377 4796.1790 20514.9647 292.9773 15718.7857 20558.8181 297.7456 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 1802.3965 3251.1625 3395.7022 714.2973 -38.7380 -1334.0990 0.0000 7779.4752 4872.2473 20442.4439 297.6240 15570.1966 20482.5638 296.5998 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 1776.3758 3392.5445 3383.5656 674.6603 -39.6965 -1341.2808 0.0000 7788.0957 4820.5730 20454.8377 294.4674 15634.2646 20496.0410 295.9413 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 1750.9932 3326.8717 3395.0103 685.1774 -38.7963 -1319.9926 0.0000 7792.1420 4824.7638 20416.1696 294.7234 15591.4058 20452.9775 294.6088 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 1780.1423 3304.7503 3376.8962 703.4163 -39.6511 -1357.0242 0.0000 7788.6233 4866.8218 20423.9749 297.2926 15557.1531 20462.8532 296.5160 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 1799.0468 3307.6613 3417.0262 692.0582 -39.8181 -1336.7966 0.0000 7789.6961 4843.8663 20472.7401 295.8903 15628.8739 20515.5375 297.1207 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: 3292.73, 0.012745/step Wall: 3316.08, 0.0128228/step, 0.879785 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 255000 1711.1931 3271.1868 3437.3452 694.8893 -40.0806 -1343.3536 0.0000 7786.7508 4951.6639 20469.5949 302.4752 15517.9310 20510.8105 298.2035 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 1786.2678 3327.1751 3426.5985 699.4126 -39.6405 -1359.4636 0.0000 7786.4368 4819.6971 20446.4836 294.4139 15626.7865 20482.7676 295.7175 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 1808.7831 3306.6403 3417.4544 700.9882 -40.6011 -1359.3491 0.0000 7787.8097 4823.0318 20444.7574 294.6176 15621.7256 20481.5908 296.5676 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 1752.2830 3346.4457 3426.0477 709.5201 -40.2741 -1369.6201 0.0000 7786.1383 4903.3720 20513.9126 299.5253 15610.5406 20554.4114 298.7411 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 1773.0555 3268.2667 3440.2002 703.0742 -40.3825 -1344.2937 0.0000 7789.7738 4944.4853 20534.1794 302.0367 15589.6942 20574.1287 298.2732 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 1801.3276 3264.6791 3455.3564 754.1303 -40.8353 -1323.8706 0.0000 7784.6232 4904.3946 20599.8053 299.5877 15695.4107 20641.3732 301.8818 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 1780.9813 3292.5245 3433.0408 695.4790 -41.0377 -1347.0878 0.0000 7775.3798 4965.1792 20554.4592 303.3008 15589.2800 20601.1734 300.7470 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 1780.1863 3373.2241 3434.6913 704.5263 -39.9457 -1362.3520 0.0000 7769.4974 4855.9134 20515.7413 296.6262 15659.8278 20553.4307 298.9388 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 1775.6174 3357.5689 3421.1026 712.2639 -39.6347 -1355.6403 0.0000 7767.6220 4814.7587 20453.6586 294.1123 15638.8999 20493.3697 298.0071 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 1779.8380 3281.6034 3388.3708 731.3610 -40.3225 -1313.6576 0.0000 7770.7181 4815.0461 20412.9572 294.1298 15597.9112 20448.7705 296.6579 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: 3305.51, 0.012775/step Wall: 3328.94, 0.0128542/step, 0.878367 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 256000 1802.2761 3316.1134 3384.8718 706.2037 -40.2481 -1326.8084 0.0000 7780.5273 4785.4418 20408.3775 292.3214 15622.9357 20446.5538 296.7128 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 1777.6674 3339.9904 3389.7915 673.2821 -40.7650 -1379.1259 0.0000 7777.7674 4856.3416 20394.9495 296.6524 15538.6079 20434.4613 296.7958 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 1778.1956 3269.7061 3380.0363 744.2423 -40.9342 -1320.6304 0.0000 7783.5716 4877.5083 20471.6957 297.9454 15594.1874 20518.6777 296.4316 LDB: ============= START OF LOAD BALANCING ============== 3332.87 LDB: ============== END OF LOAD BALANCING =============== 3332.87 LDB: =============== DONE WITH MIGRATION ================ 3332.87 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 1791.1718 3332.2604 3381.8494 712.8122 -40.5855 -1351.2444 0.0000 7778.2404 4816.1133 20420.6176 294.1950 15604.5043 20456.0676 297.4034 LDB: ============= START OF LOAD BALANCING ============== 3334.18 LDB: ============== END OF LOAD BALANCING =============== 3334.18 LDB: =============== DONE WITH MIGRATION ================ 3334.18 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 1775.2573 3214.6179 3438.8788 743.7569 -40.3864 -1349.4116 0.0000 7776.3273 4879.7036 20438.7437 298.0795 15559.0401 20477.7266 296.5881 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 1803.4199 3348.2402 3428.1553 718.7656 -41.1822 -1381.5362 0.0000 7776.8069 4845.3427 20498.0122 295.9805 15652.6695 20537.2729 296.5837 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 1822.7316 3374.1534 3441.8972 690.7305 -40.8183 -1374.9109 0.0000 7777.8501 4820.4088 20512.0424 294.4574 15691.6336 20546.5694 299.0195 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 1765.9430 3298.6379 3441.2106 687.0753 -39.8419 -1311.2227 0.0000 7770.5071 4851.5902 20463.8995 296.3621 15612.3093 20502.5398 297.2887 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 1798.9734 3332.1867 3431.5789 674.4694 -38.9280 -1324.5682 0.0000 7780.6069 4776.0813 20430.4003 291.7496 15654.3190 20468.3638 297.4301 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 1814.7407 3279.9607 3445.9191 742.6269 -39.4325 -1363.0715 0.0000 7776.4233 4855.9567 20513.1234 296.6289 15657.1668 20550.3332 298.2588 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: 3318.3, 0.0127928/step Wall: 3341.81, 0.0128688/step, 0.875792 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 257000 1845.5069 3177.8598 3422.1187 718.4346 -38.5810 -1343.7149 0.0000 7779.1026 4922.9672 20483.6939 300.7222 15560.7266 20523.2962 298.0286 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 1804.3032 3314.1780 3406.0959 719.9621 -39.6498 -1353.5926 0.0000 7781.0531 4852.5227 20484.8726 296.4191 15632.3499 20523.8607 298.5139 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 1752.0120 3267.2233 3389.6956 683.0359 -39.8515 -1288.0449 0.0000 7775.5792 4925.2752 20464.9247 300.8632 15539.6496 20505.9032 297.5434 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 1781.4623 3311.6472 3383.1276 686.2323 -39.8546 -1360.6855 0.0000 7774.6184 4938.9889 20475.5367 301.7009 15536.5477 20520.0011 298.2037 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 1865.3261 3341.4267 3374.0987 684.6019 -39.2484 -1409.5078 0.0000 7779.4594 4886.8471 20483.0036 298.5158 15596.1565 20522.6301 297.9760 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 1801.4604 3294.7728 3415.8767 707.4978 -38.6304 -1315.5798 0.0000 7773.3991 4884.1691 20522.9656 298.3522 15638.7965 20566.7133 297.7934 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 1800.1419 3296.0126 3374.5664 715.2545 -38.3068 -1346.6262 0.0000 7770.2421 4896.5190 20467.8034 299.1066 15571.2844 20507.1478 298.5388 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 1803.5536 3320.6225 3408.1219 716.0506 -39.3231 -1319.3660 0.0000 7766.4676 4788.9694 20445.0964 292.5369 15656.1271 20485.6033 297.5756 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 1790.5715 3378.2453 3407.1610 683.3306 -40.1485 -1384.3664 0.0000 7772.9003 4829.8211 20437.5149 295.0324 15607.6938 20472.9086 296.2136 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 1805.2255 3237.2806 3414.1338 700.5268 -40.8026 -1365.8770 0.0000 7774.7364 4878.9467 20404.1702 298.0332 15525.2235 20444.5319 296.8557 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: 3331.1, 0.0127945/step Wall: 3354.68, 0.0128696/step, 0.872272 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 258000 1815.4889 3313.9268 3385.8679 695.9614 -39.3960 -1343.9477 0.0000 7767.4407 4855.7422 20451.0842 296.6158 15595.3420 20488.1096 296.2146 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 1768.6235 3342.7552 3423.4978 680.9486 -38.9688 -1359.7526 0.0000 7764.7899 4922.8273 20504.7210 300.7137 15581.8937 20546.9504 298.9803 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 1815.3493 3337.0396 3396.7162 689.4864 -38.8995 -1368.3723 0.0000 7768.7339 4896.2632 20496.3167 299.0910 15600.0535 20536.4230 298.0047 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 1810.7236 3310.2816 3425.5037 698.7948 -39.2217 -1351.1087 0.0000 7766.1084 4823.8617 20444.9435 294.6683 15621.0818 20485.5986 297.9724 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 1772.3958 3324.1796 3401.7108 713.2237 -38.6931 -1361.2744 0.0000 7768.8614 4851.3088 20431.7127 296.3449 15580.4039 20468.9798 295.5770 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 1765.6291 3257.4677 3428.9721 722.0771 -38.3717 -1360.0715 0.0000 7761.0860 4898.1668 20434.9556 299.2073 15536.7888 20479.9656 296.6421 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 1796.8473 3337.8805 3452.1542 688.2222 -38.2370 -1365.4108 0.0000 7767.1789 4886.4011 20525.0363 298.4886 15638.6352 20565.7810 298.3162 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 1764.0233 3318.8860 3437.9703 694.8228 -38.8085 -1333.2174 0.0000 7760.0212 4887.4377 20491.1356 298.5519 15603.6978 20527.5709 298.3059 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 1783.1910 3407.7796 3425.9022 694.8589 -38.8189 -1335.1078 0.0000 7763.8209 4785.8214 20487.4472 292.3446 15701.6258 20527.0556 298.2139 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 1813.0688 3274.1524 3408.9620 698.0489 -38.9825 -1340.1703 0.0000 7767.2044 4832.4503 20414.7341 295.1930 15582.2838 20455.9316 296.5375 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: 3343.88, 0.0127785/step Wall: 3367.53, 0.0128536/step, 0.867617 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 259000 1738.9529 3293.8596 3393.1229 715.5797 -38.9692 -1338.3636 0.0000 7772.7846 4848.0112 20384.9780 296.1435 15536.9668 20424.7573 294.4885 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 1770.9189 3293.5754 3403.5919 681.3323 -37.4581 -1367.2498 0.0000 7775.0919 4896.2209 20416.0234 299.0884 15519.8025 20457.2517 295.8769 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 1860.4110 3358.2299 3394.6539 687.5700 -37.6252 -1349.9973 0.0000 7769.7080 4773.4223 20456.3725 291.5872 15682.9502 20489.7800 294.4400 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 1756.8311 3391.3800 3441.0051 702.9218 -37.9146 -1343.2118 0.0000 7775.4209 4837.4085 20523.8410 295.4958 15686.4325 20568.2433 297.5468 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 1787.0074 3259.0439 3412.1414 691.8131 -38.2150 -1307.0526 0.0000 7775.6591 4922.8123 20503.2097 300.7128 15580.3974 20545.7881 297.5061 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 1811.1852 3214.2807 3411.0084 769.1971 -38.0166 -1334.1601 0.0000 7774.4101 4888.7799 20496.6847 298.6339 15607.9048 20536.3960 298.3979 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 1808.6500 3273.9299 3425.7885 706.3837 -38.6926 -1337.7939 0.0000 7771.6860 4874.2438 20484.1955 297.7459 15609.9517 20522.5114 299.0431 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 1806.6232 3348.1617 3396.7998 690.5045 -38.4420 -1321.7884 0.0000 7770.4606 4846.6357 20498.9551 296.0595 15652.3194 20539.9684 299.2796 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 1801.7612 3225.0969 3413.4429 708.6957 -39.0919 -1292.8171 0.0000 7769.0090 4871.0909 20457.1875 297.5533 15586.0966 20494.8537 296.8606 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 1810.6155 3322.2477 3380.3363 708.7797 -39.5313 -1342.4716 0.0000 7777.5477 4901.6546 20519.1786 299.4203 15617.5240 20559.6966 297.6317 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: 3356.63, 0.0127521/step Wall: 3380.36, 0.0128313/step, 0.862546 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260000 1825.5829 3294.2328 3418.4861 699.1041 -38.2522 -1329.3919 0.0000 7775.7880 4818.2115 20463.7613 294.3232 15645.5498 20504.1298 296.9595 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 1777.6683 3256.0853 3409.0638 704.9407 -39.4161 -1321.1110 0.0000 7773.4796 4814.6971 20375.4077 294.1085 15560.7106 20411.8249 295.0002 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 1814.2999 3277.7002 3419.0518 692.2123 -39.7132 -1367.5636 0.0000 7782.1750 4833.8316 20411.9940 295.2773 15578.1623 20448.8319 294.1826 LDB: ============= START OF LOAD BALANCING ============== 3384.27 LDB: ============== END OF LOAD BALANCING =============== 3384.27 LDB: =============== DONE WITH MIGRATION ================ 3384.27 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 1787.7385 3296.8789 3398.2921 703.7857 -39.3396 -1320.2817 0.0000 7771.4002 4878.4799 20476.9539 298.0047 15598.4740 20517.0950 295.0966 LDB: ============= START OF LOAD BALANCING ============== 3385.57 LDB: ============== END OF LOAD BALANCING =============== 3385.57 LDB: =============== DONE WITH MIGRATION ================ 3385.57 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 1795.1256 3279.5106 3416.9666 709.7402 -39.3540 -1338.2840 0.0000 7780.0743 4824.9595 20428.7388 294.7354 15603.7793 20465.6473 297.3116 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 1774.2176 3328.1072 3404.5990 687.7375 -38.8510 -1319.5243 0.0000 7777.9453 4915.0655 20529.2967 300.2396 15614.2312 20567.9258 296.4486 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 1795.5816 3341.4721 3440.9598 696.8117 -39.4483 -1308.6476 0.0000 7774.3297 4869.4947 20570.5536 297.4558 15701.0589 20614.7688 299.6049 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 1804.1425 3377.1882 3397.2951 704.0794 -39.7702 -1350.4699 0.0000 7767.0786 4925.8022 20585.3458 300.8954 15659.5436 20618.0851 300.4156 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 1790.3463 3286.5744 3415.8894 700.8990 -40.7605 -1343.0679 0.0000 7759.9297 4926.8939 20496.7042 300.9621 15569.8104 20534.3477 300.3095 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 1797.3811 3289.6038 3432.8658 714.0766 -39.2155 -1338.2754 0.0000 7761.5578 4861.7213 20479.7155 296.9810 15617.9942 20521.4393 298.8241 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: 3369.37, 0.012746/step Wall: 3393.18, 0.0128219/step, 0.858355 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 261000 1745.4357 3286.0917 3414.2915 698.3778 -38.4485 -1276.3732 0.0000 7764.4188 4851.5969 20445.3907 296.3625 15593.7938 20482.5679 296.5362 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 1755.5614 3284.6620 3421.9068 692.9278 -39.7921 -1299.7195 0.0000 7771.0368 4890.2084 20476.7917 298.7211 15586.5833 20516.0253 297.0062 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 1746.1342 3299.0139 3404.7970 693.6917 -40.0064 -1351.4973 0.0000 7778.9352 4848.4105 20379.4788 296.1679 15531.0682 20421.2137 294.4412 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 1767.8616 3289.2649 3415.1771 700.2542 -39.6491 -1304.4188 0.0000 7776.5835 4824.3282 20429.4018 294.6968 15605.0736 20466.1594 294.2019 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 1813.4381 3345.0155 3450.0698 672.0083 -38.6282 -1342.9265 0.0000 7780.5041 4842.1862 20521.6674 295.7877 15679.4812 20558.3697 298.1704 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 1773.7856 3294.8593 3439.6002 696.5663 -37.7091 -1310.3716 0.0000 7773.0315 4876.9038 20506.6660 297.9084 15629.7623 20547.9756 300.1296 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 1761.2289 3330.3820 3429.1373 733.1046 -39.0186 -1337.4664 0.0000 7771.3472 4851.6109 20500.3259 296.3634 15648.7150 20539.5142 296.0051 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 1746.2785 3357.6314 3421.7861 682.6200 -39.4685 -1337.6471 0.0000 7777.4809 4899.3683 20508.0496 299.2807 15608.6813 20548.6658 298.1413 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 1811.8878 3348.1623 3453.8333 708.6589 -39.6285 -1348.0052 0.0000 7776.6924 4884.4499 20596.0510 298.3694 15711.6011 20636.1550 298.9927 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 1804.0753 3288.8929 3470.4384 700.7017 -40.1896 -1327.7009 0.0000 7772.8531 4882.8630 20551.9339 298.2724 15669.0709 20591.4477 299.9082 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: 3382.15, 0.0127741/step Wall: 3406.05, 0.0128661/step, 0.857743 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 262000 1837.1866 3273.2623 3459.0488 699.0535 -39.0820 -1317.4955 0.0000 7773.3428 4917.7566 20603.0732 300.4039 15685.3166 20641.5662 301.3006 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 1828.6796 3356.7026 3374.0454 715.2442 -38.2813 -1298.6286 0.0000 7775.2352 4831.0217 20544.0187 295.1057 15712.9970 20579.6351 299.8289 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 1869.1790 3297.6294 3421.8621 712.4941 -37.7214 -1322.9647 0.0000 7773.9094 4833.7407 20548.1286 295.2718 15714.3879 20590.5411 298.6780 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 1805.9879 3290.7827 3424.6585 683.7986 -37.7220 -1297.7609 0.0000 7781.5749 4911.4695 20562.7892 300.0199 15651.3197 20599.7905 299.7783 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 1790.5219 3298.5472 3419.2610 699.8477 -38.4979 -1304.1413 0.0000 7783.6433 4955.0784 20604.2603 302.6838 15649.1818 20645.5592 301.1060 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 1770.0488 3285.5818 3455.8397 704.9955 -39.6286 -1298.6471 0.0000 7776.9336 4849.9826 20505.1065 296.2639 15655.1238 20540.2983 299.3692 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 1834.1859 3344.0820 3451.4744 705.4735 -39.5129 -1363.9805 0.0000 7784.1100 4886.9466 20602.7789 298.5219 15715.8323 20641.3831 298.8102 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 1844.0978 3325.5780 3432.3227 698.5760 -40.3295 -1340.3513 0.0000 7777.4748 4939.3160 20636.6846 301.7209 15697.3686 20679.2866 301.7608 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 1832.2855 3297.0995 3446.6758 701.1152 -40.3620 -1320.8960 0.0000 7770.2886 4968.2798 20654.4865 303.4902 15686.2067 20696.5563 302.3628 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 1813.8979 3321.1869 3435.4249 682.3515 -40.8373 -1327.9366 0.0000 7769.8176 5014.9734 20668.8783 306.3425 15653.9049 20705.3244 303.9596 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: 3394.9, 0.0127513/step Wall: 3418.89, 0.012845/step, 0.852768 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 263000 1843.9782 3369.5375 3446.1950 714.4350 -40.3753 -1354.3752 0.0000 7775.9811 4887.0066 20642.3830 298.5256 15755.3763 20679.5438 303.0811 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 1805.4306 3348.2544 3436.0894 690.9889 -39.8578 -1357.1360 0.0000 7769.7934 4986.5599 20640.1227 304.6068 15653.5628 20683.6932 301.6239 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 1785.4348 3375.0461 3475.1441 710.8397 -39.8822 -1391.6705 0.0000 7777.3807 4922.6388 20614.9316 300.7022 15692.2928 20660.3817 302.3927 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 1743.2246 3336.7653 3474.4663 698.2516 -38.7797 -1335.9386 0.0000 7775.6309 4845.7581 20499.3783 296.0059 15653.6202 20536.4661 299.4314 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 1765.8662 3330.5103 3441.0404 723.3999 -39.0240 -1368.7070 0.0000 7771.9107 4862.2013 20487.1979 297.0103 15624.9966 20528.0829 297.5998 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 1772.0943 3212.3400 3424.5175 715.5240 -38.7224 -1289.2406 0.0000 7771.8414 4899.3095 20467.6637 299.2771 15568.3542 20509.0907 297.4874 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 1782.9394 3305.4286 3436.7357 688.7100 -38.9077 -1307.8946 0.0000 7771.6439 4837.8794 20476.5348 295.5246 15638.6554 20513.6788 296.3755 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 1755.6021 3231.6518 3419.8291 714.4115 -37.8131 -1350.3023 0.0000 7775.0470 4889.5078 20397.9338 298.6783 15508.4261 20435.8441 297.2753 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 1792.5080 3262.9842 3419.8272 741.0777 -39.5752 -1378.9604 0.0000 7780.5492 4782.7840 20361.1948 292.1591 15578.4108 20401.1495 293.9000 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 1757.8957 3263.0511 3413.4479 688.5668 -39.0922 -1296.2887 0.0000 7768.9745 4857.1102 20413.6653 296.6993 15556.5551 20451.2685 294.6119 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: 3407.7, 0.0128026/step Wall: 3431.79, 0.0128935/step, 0.852403 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 264000 1787.0466 3265.6917 3417.8654 700.9457 -39.6016 -1322.3034 0.0000 7775.7982 4925.1823 20510.6248 300.8575 15585.4425 20551.6882 297.4776 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 1835.8118 3285.9152 3432.3205 696.2090 -39.7304 -1398.1592 0.0000 7777.5033 4886.6253 20476.4955 298.5023 15589.8702 20518.1432 296.6843 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 1823.4200 3274.4656 3442.4961 709.9710 -39.2278 -1377.8365 0.0000 7769.1937 4914.3066 20516.7886 300.1932 15602.4820 20555.3451 298.2515 LDB: ============= START OF LOAD BALANCING ============== 3435.73 LDB: ============== END OF LOAD BALANCING =============== 3435.73 LDB: =============== DONE WITH MIGRATION ================ 3435.73 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 1839.6198 3250.0918 3450.7359 742.0314 -38.8664 -1314.3006 0.0000 7771.3532 4860.8034 20561.4685 296.9249 15700.6651 20602.2986 300.2261 LDB: ============= START OF LOAD BALANCING ============== 3437.04 LDB: ============== END OF LOAD BALANCING =============== 3437.04 LDB: =============== DONE WITH MIGRATION ================ 3437.04 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 1772.6723 3280.0368 3491.8955 699.7672 -38.5697 -1333.8492 0.0000 7775.0041 4899.3585 20546.3155 299.2801 15646.9571 20586.9344 298.4809 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 1826.1450 3318.8638 3414.0878 704.6421 -38.4526 -1350.0159 0.0000 7779.5854 4878.9060 20533.7616 298.0307 15654.8555 20573.3244 300.7357 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 1742.6424 3326.2803 3411.8704 697.4364 -38.5872 -1299.3178 0.0000 7772.2303 4969.3098 20581.8645 303.5531 15612.5547 20626.5997 299.1129 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 1856.3397 3298.6633 3432.3668 698.1042 -38.8954 -1332.9152 0.0000 7778.5462 4874.6913 20566.9008 297.7733 15692.2096 20602.1756 300.3437 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 1809.0090 3286.2930 3433.6856 681.7455 -39.4107 -1337.4113 0.0000 7772.2067 4877.2051 20483.3228 297.9268 15606.1177 20521.6156 299.9929 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 1816.7720 3280.4911 3427.0627 667.4463 -38.9647 -1357.1845 0.0000 7775.1893 4885.1371 20455.9493 298.4114 15570.8121 20497.7480 296.3229 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: 3420.5, 0.0127982/step Wall: 3444.68, 0.012891/step, 0.848656 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 265000 1818.4110 3292.1242 3415.2469 707.0399 -39.5343 -1323.2745 0.0000 7763.7031 4879.2648 20512.9811 298.0527 15633.7162 20556.1461 296.9174 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 1850.8106 3343.1915 3406.5805 670.6522 -38.7692 -1295.5393 0.0000 7764.5046 4882.9936 20584.4246 298.2804 15701.4310 20622.1742 300.2518 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 1818.4116 3267.8448 3438.3499 741.9253 -38.2295 -1337.9685 0.0000 7767.1239 4937.3469 20594.8045 301.6006 15657.4575 20630.8634 300.0060 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 1816.9999 3391.4288 3432.7926 688.6444 -37.2859 -1304.5118 0.0000 7771.0023 4900.4046 20659.4748 299.3440 15759.0702 20700.6388 301.0377 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 1863.3597 3317.1437 3427.8930 687.8180 -38.2606 -1334.9018 0.0000 7777.9322 4879.2088 20580.1931 298.0492 15700.9843 20621.1809 300.0107 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 1836.0079 3304.9034 3427.8916 686.7066 -37.9576 -1358.9127 0.0000 7778.3633 4953.0556 20590.0581 302.5602 15637.0025 20623.2565 300.3658 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 1858.8521 3332.2675 3453.8671 691.5264 -38.6759 -1325.3862 0.0000 7769.9835 4877.9875 20620.4221 297.9746 15742.4346 20661.1118 301.7819 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 1841.1889 3316.8700 3430.2635 706.0327 -38.5710 -1360.5745 0.0000 7779.7610 4957.8648 20632.8355 302.8540 15674.9707 20676.3792 302.0457 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 1828.6055 3348.6512 3442.5603 722.1101 -37.6619 -1311.1548 0.0000 7773.0296 4882.7561 20648.8960 298.2659 15766.1399 20688.6485 301.5201 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 1833.6934 3333.6177 3395.3798 709.1375 -37.7218 -1342.0758 0.0000 7771.0291 4980.6012 20643.6610 304.2428 15663.0598 20684.7191 302.7385 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: 3433.29, 0.0127946/step Wall: 3457.57, 0.0128876/step, 0.844851 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 266000 1781.0658 3372.9277 3428.2451 675.5030 -38.8923 -1336.3267 0.0000 7772.4008 4928.8945 20583.8180 301.0843 15654.9235 20623.8553 301.6233 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 1802.1158 3328.8107 3462.4911 658.3371 -38.4238 -1307.0375 0.0000 7770.4661 4930.0373 20606.7968 301.1541 15676.7595 20645.6111 301.3994 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 1801.9396 3306.2836 3438.8003 712.9143 -39.1344 -1349.3814 0.0000 7774.6612 4919.0612 20565.1444 300.4836 15646.0832 20608.3090 300.4673 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 1795.8949 3333.8357 3447.4479 711.2523 -37.6827 -1353.0163 0.0000 7771.7015 4953.5179 20622.9511 302.5884 15669.4332 20662.5989 300.7891 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 1861.7996 3340.4472 3446.7823 696.0861 -38.0790 -1353.8973 0.0000 7772.5141 4940.1131 20665.7661 301.7696 15725.6531 20703.0130 303.6824 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 1878.8086 3315.5386 3412.7742 693.2104 -37.1115 -1368.7743 0.0000 7780.0794 4940.5733 20615.0988 301.7977 15674.5255 20652.0280 302.6806 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 1828.2642 3328.9030 3422.3907 698.8771 -38.3853 -1326.4060 0.0000 7771.4917 4920.9110 20606.0463 300.5966 15685.1354 20643.4334 302.1036 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 1842.0103 3375.6399 3423.1351 691.5610 -38.3702 -1396.0659 0.0000 7771.7915 4843.8403 20513.5421 295.8887 15669.7018 20554.1849 300.9522 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 1838.3133 3272.4755 3453.2212 710.3005 -38.9710 -1353.7597 0.0000 7773.9714 4885.4843 20541.0354 298.4326 15655.5511 20578.6190 296.8553 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 1828.0686 3285.7221 3429.3507 686.1013 -39.0620 -1346.2485 0.0000 7771.5387 4870.1532 20485.6241 297.4961 15615.4709 20524.8113 299.2761 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: 3446.08, 0.012783/step Wall: 3470.44, 0.0128732/step, 0.840337 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 267000 1832.1368 3264.1206 3420.1976 689.0149 -38.3837 -1356.5393 0.0000 7765.8518 4898.6931 20475.0917 299.2394 15576.3987 20511.9035 299.5654 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 1795.4979 3290.1792 3409.9328 711.1797 -39.4261 -1340.0119 0.0000 7760.2156 4875.6612 20463.2284 297.8325 15587.5672 20504.1603 296.6028 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 1824.7954 3306.1193 3437.8098 724.3860 -39.4259 -1371.3671 0.0000 7763.8103 4894.1530 20540.2807 298.9621 15646.1277 20581.1150 298.1135 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 1805.7281 3397.0847 3446.4144 680.5247 -39.0785 -1348.5376 0.0000 7767.8485 4918.2393 20628.2235 300.4334 15709.9842 20667.3046 301.6416 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 1790.2759 3346.0381 3410.8677 712.3227 -38.1343 -1319.4323 0.0000 7772.3386 4916.0403 20590.3167 300.2991 15674.2764 20634.4515 301.6428 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 1783.1321 3376.3735 3384.1921 656.8321 -38.6302 -1354.3258 0.0000 7767.7078 4973.8628 20549.1444 303.8312 15575.2816 20587.3923 301.1455 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 1839.5334 3268.9460 3390.1081 691.5819 -40.1706 -1290.8881 0.0000 7758.9056 4891.1834 20509.1996 298.7807 15618.0162 20547.7242 299.7071 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 1813.1161 3374.0224 3433.2858 682.5691 -40.2561 -1370.3832 0.0000 7764.4916 4829.3409 20486.1867 295.0030 15656.8459 20525.7161 297.9179 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 1854.4068 3268.7851 3386.6970 723.3510 -39.4077 -1326.5306 0.0000 7766.1379 4846.8076 20480.2472 296.0700 15633.4395 20525.9130 297.0822 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 1788.2647 3372.7137 3407.8882 684.6458 -39.3311 -1340.5282 0.0000 7772.1947 4882.4242 20528.2721 298.2456 15645.8479 20567.8234 299.7653 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: 3458.88, 0.0128042/step Wall: 3483.34, 0.0128977/step, 0.838348 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 268000 1818.7627 3339.8467 3420.5979 695.6971 -39.5607 -1409.3414 0.0000 7785.5114 4829.5571 20441.0708 295.0162 15611.5137 20485.6318 297.8312 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 1834.8203 3199.5680 3430.1376 719.5474 -39.3548 -1360.8202 0.0000 7779.7098 4841.7655 20405.3735 295.7620 15563.6080 20448.9512 294.7663 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 1794.0638 3385.7075 3419.4352 703.2257 -38.7893 -1368.7796 0.0000 7769.0873 4895.7361 20559.6867 299.0588 15663.9506 20599.3337 297.5946 LDB: ============= START OF LOAD BALANCING ============== 3487.27 LDB: ============== END OF LOAD BALANCING =============== 3487.27 LDB: =============== DONE WITH MIGRATION ================ 3487.27 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 1756.4457 3302.7116 3394.5129 711.4855 -39.3724 -1320.3128 0.0000 7770.7187 4938.2714 20514.4608 301.6571 15576.1893 20560.2522 298.7991 LDB: ============= START OF LOAD BALANCING ============== 3488.58 LDB: ============== END OF LOAD BALANCING =============== 3488.58 LDB: =============== DONE WITH MIGRATION ================ 3488.58 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 1764.4396 3315.3120 3424.2089 719.6949 -39.7401 -1341.2648 0.0000 7777.4565 4882.1846 20502.2916 298.2310 15620.1070 20543.8396 297.3779 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 1801.4979 3361.7210 3407.2165 686.2267 -40.1762 -1357.4968 0.0000 7774.3292 4892.2917 20525.6101 298.8484 15633.3184 20563.1464 297.5560 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 1770.6136 3283.8501 3405.1933 731.5801 -39.7815 -1343.0984 0.0000 7772.1876 4894.7549 20475.2998 298.9989 15580.5448 20518.9619 298.9340 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 1810.2954 3328.1400 3381.6711 675.1255 -40.0245 -1368.5384 0.0000 7771.8754 4874.1700 20432.7145 297.7414 15558.5446 20477.0550 298.0996 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 1835.0389 3312.2896 3364.0810 694.9836 -39.0307 -1383.8269 0.0000 7782.7708 4887.4601 20453.7664 298.5533 15566.3063 20495.0267 296.3317 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 1745.1644 3274.2963 3401.3715 689.3457 -39.3230 -1311.2251 0.0000 7775.0320 4901.4775 20436.1393 299.4095 15534.6619 20479.0492 296.1756 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: 3471.67, 0.0127924/step Wall: 3496.22, 0.0128859/step, 0.834007 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 269000 1785.2529 3244.1307 3384.8699 658.4611 -38.8145 -1341.2488 0.0000 7778.4968 4884.3768 20355.5249 298.3649 15471.1481 20393.0813 295.1187 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 1777.3060 3322.5766 3415.8553 699.8219 -37.9361 -1365.3239 0.0000 7781.5737 4778.9111 20372.7846 291.9225 15593.8735 20414.8524 293.6897 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 1736.3207 3302.4520 3393.5763 687.7913 -39.3466 -1326.1059 0.0000 7779.7474 4945.3669 20479.8021 302.0905 15534.4351 20522.9983 297.0169 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 1772.8064 3332.0937 3424.5112 677.8368 -39.6904 -1351.9933 0.0000 7786.0555 4796.6993 20398.3192 293.0091 15601.6199 20434.5442 296.0423 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 1830.7213 3311.7559 3417.0378 699.6265 -39.3952 -1331.8239 0.0000 7778.8419 4838.3003 20505.0646 295.5503 15666.7643 20545.1173 295.8191 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 1806.9020 3298.6054 3444.9320 702.0852 -37.8350 -1332.2672 0.0000 7776.6634 4873.7789 20532.8647 297.7175 15659.0857 20572.2528 298.8460 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 1764.7998 3226.1241 3436.2225 699.0375 -37.8986 -1248.7311 0.0000 7761.6400 4946.7060 20547.9001 302.1723 15601.1942 20584.1175 300.1264 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 1798.0320 3352.6573 3466.9726 704.9108 -39.4311 -1354.0819 0.0000 7773.0939 4859.4831 20561.6368 296.8443 15702.1536 20599.4148 299.9653 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 1808.1902 3310.6373 3432.0289 720.2639 -38.5524 -1303.1915 0.0000 7768.6465 4851.7526 20549.7755 296.3720 15698.0229 20584.3368 300.2735 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 1818.9770 3326.5685 3427.5630 697.5016 -38.6916 -1383.8183 0.0000 7773.2437 4926.4865 20547.8304 300.9372 15621.3439 20587.9244 299.3735 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: 3484.44, 0.0127658/step Wall: 3509.08, 0.012857/step, 0.828565 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270000 1817.6661 3369.5328 3410.5728 694.1270 -39.1098 -1315.9302 0.0000 7778.1022 4830.7363 20545.6971 295.0883 15714.9608 20581.6623 300.6254 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 1764.6010 3279.9953 3452.2467 713.6147 -39.3546 -1347.6999 0.0000 7779.2635 4880.7728 20483.4394 298.1448 15602.6666 20525.3975 298.1283 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 1832.5911 3300.2046 3436.7919 683.9743 -39.9666 -1325.4297 0.0000 7778.6438 4889.0218 20555.8312 298.6487 15666.8094 20594.2753 299.5102 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 1824.9069 3262.6659 3461.1861 682.4281 -37.5047 -1342.9678 0.0000 7773.6957 4905.9931 20530.4033 299.6854 15624.4102 20568.2444 299.7361 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 1773.7470 3340.0336 3420.7906 702.9435 -37.8038 -1345.1618 0.0000 7774.0421 4853.4370 20482.0281 296.4749 15628.5911 20518.9092 298.4754 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 1816.1233 3349.4413 3440.8556 709.6475 -37.2624 -1369.8645 0.0000 7774.8356 4822.0435 20505.8199 294.5573 15683.7765 20550.6761 297.5251 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 1846.0356 3275.4936 3409.5463 688.8324 -37.9918 -1342.4737 0.0000 7775.3267 4834.7543 20449.5235 295.3337 15614.7691 20485.8250 297.7579 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 1800.5213 3258.9608 3416.0776 725.8638 -38.2654 -1287.4695 0.0000 7769.8961 4857.6968 20503.2814 296.7352 15645.5846 20547.0085 298.1610 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 1831.3017 3290.5092 3412.8898 723.2007 -38.6639 -1340.6178 0.0000 7773.8093 4939.5103 20591.9394 301.7328 15652.4291 20632.6031 299.7090 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 1822.8048 3335.9447 3419.2808 684.8756 -38.0538 -1320.7206 0.0000 7780.1924 4835.5673 20519.8912 295.3834 15684.3239 20562.6708 300.8828 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: 3497.22, 0.0127798/step Wall: 3521.95, 0.0128715/step, 0.82592 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 271000 1826.1324 3261.4092 3424.1705 695.9186 -38.1169 -1341.4691 0.0000 7784.3599 4857.0012 20469.4056 296.6927 15612.4044 20511.6961 297.4115 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 1793.8673 3242.9447 3432.1959 700.9119 -39.1050 -1340.9404 0.0000 7781.0304 4877.7263 20448.6310 297.9587 15570.9047 20491.0619 296.0597 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 1773.7733 3213.3946 3443.6407 714.4382 -39.0295 -1304.0362 0.0000 7771.6769 4835.8262 20409.6843 295.3992 15573.8581 20449.1488 295.8463 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 1797.0386 3335.1624 3412.7550 684.2473 -39.3051 -1370.3235 0.0000 7780.8622 4852.1416 20452.5786 296.3958 15600.4370 20489.6917 296.9022 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 1764.0877 3296.8081 3420.1535 709.0493 -39.6882 -1307.4826 0.0000 7773.6065 4874.4608 20490.9950 297.7592 15616.5342 20529.2407 296.3845 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 1792.4690 3293.6807 3412.0207 705.3175 -38.9823 -1339.1951 0.0000 7776.5795 4857.3930 20459.2830 296.7166 15601.8900 20500.1313 296.7233 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 1781.5276 3286.3898 3416.7048 675.4195 -39.3251 -1342.1752 0.0000 7772.4107 4855.3666 20406.3187 296.5928 15550.9521 20447.3722 296.9371 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 1807.8481 3330.0650 3398.3051 688.1092 -39.0347 -1333.1340 0.0000 7770.6988 4862.5461 20485.4036 297.0314 15622.8575 20524.0592 296.6770 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 1785.4300 3284.2399 3416.2187 750.1975 -38.0345 -1302.2440 0.0000 7776.0940 4886.0174 20557.9190 298.4651 15671.9017 20594.3879 298.6877 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 1849.4313 3391.6726 3409.9083 703.0138 -38.8192 -1360.2279 0.0000 7774.0553 4855.4671 20584.5012 296.5990 15729.0342 20627.5049 300.7968 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: 3509.98, 0.0127616/step Wall: 3534.81, 0.0128551/step, 0.821298 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 272000 1855.4492 3281.8229 3413.4700 713.9638 -38.9781 -1353.9735 0.0000 7767.8416 4899.6217 20539.2175 299.2962 15639.5958 20580.5395 299.6763 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 1816.7163 3258.7863 3452.6683 733.0292 -38.9995 -1351.2553 0.0000 7770.5954 4887.9505 20529.4912 298.5832 15641.5407 20576.1191 300.0245 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 1841.0738 3227.0432 3443.1452 694.5410 -38.8990 -1354.3925 0.0000 7780.1796 4950.6009 20543.2922 302.4103 15592.6913 20583.8162 298.1647 LDB: ============= START OF LOAD BALANCING ============== 3538.74 LDB: ============== END OF LOAD BALANCING =============== 3538.74 LDB: =============== DONE WITH MIGRATION ================ 3538.74 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 1820.9351 3260.6699 3409.6891 714.6625 -38.8116 -1331.3983 0.0000 7775.2301 4911.5726 20522.5493 300.0262 15610.9768 20560.7384 299.9766 LDB: ============= START OF LOAD BALANCING ============== 3540.04 LDB: ============== END OF LOAD BALANCING =============== 3540.04 LDB: =============== DONE WITH MIGRATION ================ 3540.04 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 1783.3223 3358.8544 3421.4443 691.5651 -38.3930 -1391.3406 0.0000 7777.8637 4897.0129 20500.3290 299.1368 15603.3161 20538.5601 299.1018 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 1764.2847 3254.9537 3417.9118 727.4426 -39.2711 -1341.6572 0.0000 7769.7775 4925.7020 20479.1440 300.8893 15553.4420 20519.4918 298.1460 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 1794.1672 3284.9392 3414.8735 684.0735 -38.7151 -1327.9164 0.0000 7776.8577 4866.0667 20454.3464 297.2464 15588.2797 20499.1618 297.1128 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 1774.3026 3307.4973 3411.9358 685.2465 -39.7594 -1376.3445 0.0000 7777.0095 4908.2376 20448.1253 299.8225 15539.8877 20488.7477 297.6143 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 1833.9900 3315.4163 3419.2612 729.3659 -38.5172 -1335.9140 0.0000 7768.6438 4811.5957 20503.8417 293.9190 15692.2460 20542.6581 298.6179 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 1861.5363 3330.4376 3439.9216 713.1119 -38.7630 -1333.3615 0.0000 7762.3784 4878.2655 20613.5268 297.9916 15735.2612 20651.8175 300.5252 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: 3522.75, 0.0127659/step Wall: 3547.66, 0.0128561/step, 0.817791 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 273000 1838.4455 3274.9419 3431.3850 701.3514 -38.6703 -1318.1980 0.0000 7763.1019 4972.8609 20625.2182 303.7700 15652.3573 20667.1111 301.6988 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 1839.8309 3337.2308 3434.9157 717.3766 -38.6112 -1318.7436 0.0000 7766.1582 4912.8617 20651.0190 300.1049 15738.1574 20688.7840 303.8196 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 1855.3573 3347.5417 3444.5242 700.1254 -38.8677 -1308.9023 0.0000 7772.5009 4943.5303 20715.8097 301.9783 15772.2794 20755.0228 304.1556 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 1866.6822 3342.7112 3420.9220 701.8347 -38.0709 -1323.4423 0.0000 7767.8630 4961.1703 20699.6702 303.0559 15738.5000 20736.2497 304.9997 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 1834.8186 3372.7540 3428.0532 716.2315 -38.7220 -1360.6399 0.0000 7773.0425 4921.4274 20646.9653 300.6282 15725.5379 20685.8280 303.1317 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 1819.3148 3275.2780 3427.6778 696.8350 -38.4795 -1316.1793 0.0000 7768.2546 4993.0980 20625.7993 305.0062 15632.7013 20664.0612 302.9663 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 1855.9075 3359.5276 3428.0768 698.1498 -38.7412 -1368.1891 0.0000 7775.1597 4885.1867 20595.0778 298.4144 15709.8912 20633.0689 302.8091 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 1843.9096 3306.0702 3425.7017 709.3290 -38.5351 -1329.5254 0.0000 7774.4834 4837.8310 20529.2643 295.5216 15691.4333 20564.8062 300.9224 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 1792.0200 3354.9725 3418.2482 673.4576 -38.9422 -1359.1531 0.0000 7776.8757 4928.0713 20545.5501 301.0340 15617.4788 20583.9264 299.1200 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 1726.4504 3345.7615 3415.6628 717.0832 -38.6182 -1353.8912 0.0000 7781.6717 4925.0171 20519.1375 300.8475 15594.1203 20562.7961 299.9765 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: 3535.6, 0.0128495/step Wall: 3560.61, 0.0129505/step, 0.820196 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 274000 1812.2507 3269.6288 3392.5546 713.9878 -38.8610 -1367.7062 0.0000 7788.4339 4935.4123 20505.7009 301.4825 15570.2886 20542.1768 300.8211 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 1813.5459 3322.0913 3436.8589 702.8954 -37.4722 -1325.8627 0.0000 7781.6787 4809.3979 20503.1331 293.7848 15693.7352 20541.6655 298.7909 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 1792.5766 3305.2969 3407.1725 696.2076 -38.4785 -1323.4257 0.0000 7777.4652 4863.9743 20480.7888 297.1186 15616.8146 20522.1250 298.8095 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 1829.1000 3281.2573 3435.0700 725.4065 -40.3439 -1357.4668 0.0000 7788.6777 4797.4797 20459.1805 293.0568 15661.7008 20499.8438 296.7840 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 1789.8336 3280.8562 3434.0024 710.4375 -39.2861 -1325.8070 0.0000 7790.1470 4867.5120 20507.6957 297.3347 15640.1836 20547.2444 298.1075 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 1800.2966 3332.0313 3388.7443 714.9700 -40.0704 -1353.8479 0.0000 7794.3225 4894.8256 20531.2721 299.0032 15636.4465 20570.8712 300.0335 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 1838.3781 3320.1378 3395.8998 707.0312 -40.7548 -1320.4799 0.0000 7795.3398 4921.5539 20617.1059 300.6359 15695.5520 20655.5244 300.3468 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 1770.8882 3321.3682 3443.0582 726.0720 -39.4344 -1339.0379 0.0000 7794.8675 4946.8144 20624.5962 302.1790 15677.7818 20665.5779 302.2698 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 1823.4323 3348.4056 3407.8389 735.4679 -38.7196 -1384.9167 0.0000 7789.3637 4871.0189 20551.8911 297.5489 15680.8721 20589.3137 301.6774 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 1762.8777 3360.7329 3416.2878 710.0250 -38.7743 -1350.5637 0.0000 7779.6878 4957.8076 20598.0807 302.8505 15640.2732 20638.5572 301.7625 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: 3548.48, 0.0128881/step Wall: 3573.6, 0.0129912/step, 0.819169 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 275000 1781.3268 3328.3060 3480.3064 716.1660 -38.6341 -1301.5216 0.0000 7778.8127 4875.5461 20620.3084 297.8255 15744.7623 20654.8179 301.7561 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 1783.2776 3349.7251 3427.3475 706.7152 -38.0660 -1356.0117 0.0000 7784.7963 4909.8738 20567.6577 299.9224 15657.7840 20604.9634 300.6003 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 1779.3666 3327.1995 3444.9633 689.1330 -37.6898 -1315.1156 0.0000 7782.7587 4876.6336 20547.2494 297.8919 15670.6158 20583.8213 300.7058 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 1806.0726 3361.5974 3418.5278 695.8652 -37.9036 -1351.2774 0.0000 7789.5516 5015.0684 20697.5019 306.3483 15682.4335 20739.2561 303.0034 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 1788.7589 3388.6796 3455.0068 723.8416 -38.2137 -1364.4822 0.0000 7785.7913 4885.5471 20624.9292 298.4364 15739.3822 20666.7912 302.5506 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 1793.9911 3362.1952 3424.0459 712.5929 -39.0316 -1321.0575 0.0000 7776.6026 4891.6669 20601.0056 298.8102 15709.3387 20641.7544 302.8417 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 1777.4496 3310.6984 3426.4843 734.5971 -39.7599 -1388.3841 0.0000 7783.0132 4933.7067 20537.8052 301.3783 15604.0985 20580.7263 300.4458 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 1775.0808 3261.7283 3476.7507 708.7870 -39.9346 -1342.6930 0.0000 7769.4651 4896.4268 20505.6110 299.1010 15609.1843 20542.6281 299.4744 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 1843.5142 3315.3752 3442.2848 699.0963 -39.1779 -1349.9093 0.0000 7768.8125 4855.3622 20535.3580 296.5925 15679.9958 20576.0287 298.2341 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 1794.2223 3362.3071 3447.5991 681.3252 -40.2856 -1389.8499 0.0000 7769.9700 4924.6385 20549.9268 300.8243 15625.2883 20589.1088 299.3689 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: 3561.36, 0.012875/step Wall: 3586.58, 0.0129741/step, 0.814483 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 276000 1800.9007 3344.2487 3437.6068 725.8529 -40.6226 -1347.0201 0.0000 7765.6623 4885.5590 20572.1877 298.4371 15686.6287 20608.1888 301.5576 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 1786.4871 3231.9099 3443.8755 720.3665 -40.0326 -1345.4082 0.0000 7777.1859 4956.6016 20530.9855 302.7768 15574.3840 20572.0791 300.0820 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 1833.2572 3309.6948 3438.5922 691.2009 -39.5463 -1378.5217 0.0000 7780.6382 4805.9455 20441.2608 293.5739 15635.3152 20475.6558 298.3912 LDB: ============= START OF LOAD BALANCING ============== 3590.55 LDB: ============== END OF LOAD BALANCING =============== 3590.55 LDB: =============== DONE WITH MIGRATION ================ 3590.55 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 1782.0372 3233.6648 3437.2842 726.0562 -38.4535 -1353.1814 0.0000 7780.1525 4928.6294 20496.1895 301.0681 15567.5601 20535.9585 298.1538 LDB: ============= START OF LOAD BALANCING ============== 3591.87 LDB: ============== END OF LOAD BALANCING =============== 3591.87 LDB: =============== DONE WITH MIGRATION ================ 3591.87 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 1787.1281 3291.9277 3449.3148 694.5892 -37.5513 -1345.0882 0.0000 7773.7857 4835.4144 20449.5206 295.3740 15614.1061 20486.2768 296.6965 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 1759.5656 3290.2352 3443.5658 707.1973 -38.6873 -1354.9608 0.0000 7776.8145 4880.0735 20463.8037 298.1020 15583.7303 20506.0011 296.5385 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 1801.7724 3305.0111 3453.4529 698.6206 -39.2109 -1366.4137 0.0000 7777.1912 4855.5695 20485.9930 296.6052 15630.4235 20523.1393 296.0734 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 1796.7656 3312.8039 3491.9077 702.6596 -39.7210 -1382.5939 0.0000 7776.3665 4821.9751 20480.1635 294.5531 15658.1884 20513.3670 297.3785 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 1816.9882 3332.0404 3474.0787 668.8580 -39.4083 -1325.1312 0.0000 7774.9661 4809.0464 20511.4385 293.7633 15702.3920 20548.8967 297.1747 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 1764.1893 3302.0933 3431.1804 690.5299 -39.8381 -1384.7832 0.0000 7775.2300 4925.7356 20464.3372 300.8913 15538.6016 20505.1252 297.0896 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: 3574.27, 0.012911/step Wall: 3599.59, 0.0130137/step, 0.813356 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 277000 1780.8296 3343.6947 3463.5805 680.8886 -38.4946 -1325.9449 0.0000 7774.9732 4894.3856 20573.9127 298.9763 15679.5270 20613.3839 298.6884 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 1841.8172 3287.1876 3438.8687 711.3505 -38.5202 -1357.4263 0.0000 7770.9363 4868.3771 20522.5909 297.3876 15654.2138 20563.5949 300.1446 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 1776.0211 3331.6383 3432.6223 670.5670 -38.2808 -1354.5561 0.0000 7765.4650 4923.3113 20506.7881 300.7433 15583.4768 20547.3153 299.4734 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 1810.3973 3306.4699 3419.8169 711.5139 -40.0768 -1369.4832 0.0000 7772.3898 4862.1934 20473.2213 297.0098 15611.0279 20513.9502 299.3280 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 1809.6327 3317.7619 3430.0594 678.9835 -39.9283 -1317.3132 0.0000 7763.8079 4840.5209 20483.5248 295.6860 15643.0039 20522.8477 298.6875 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 1792.7287 3316.5788 3403.9417 745.8574 -39.1755 -1380.0861 0.0000 7776.5605 4879.7889 20496.1944 298.0847 15616.4055 20539.1164 298.4713 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 1830.7146 3359.1759 3432.4830 682.3671 -40.4448 -1378.7063 0.0000 7777.3136 4848.5666 20511.4696 296.1774 15662.9030 20549.9325 299.6473 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 1781.0742 3316.6793 3398.7477 690.3098 -39.6375 -1369.6475 0.0000 7772.2427 4846.6997 20396.4684 296.0634 15549.7688 20438.7136 298.4109 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 1849.6267 3324.3681 3417.8605 680.4185 -38.2208 -1367.4715 0.0000 7769.3960 4840.3561 20476.3336 295.6759 15635.9775 20517.5417 296.9731 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 1789.6850 3254.0351 3460.5903 702.3872 -37.7873 -1364.4710 0.0000 7765.5492 4864.6494 20434.6378 297.1599 15569.9885 20472.4645 297.3063 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: 3587.19, 0.0129233/step Wall: 3612.63, 0.0130347/step, 0.81105 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 278000 1785.3148 3273.3646 3443.0078 716.7019 -38.0613 -1371.1109 0.0000 7770.2452 4863.8201 20443.2822 297.1092 15579.4621 20485.6759 297.4763 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 1802.3986 3294.4584 3424.7214 709.1585 -38.0846 -1368.9749 0.0000 7768.8519 4850.5648 20443.0942 296.2995 15592.5293 20487.7110 296.7354 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 1815.8298 3312.5097 3445.0671 734.9107 -38.9601 -1362.8293 0.0000 7771.7634 4775.6899 20453.9811 291.7257 15678.2912 20491.5234 297.0731 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 1783.7483 3305.9771 3415.2932 682.3160 -38.6738 -1394.1507 0.0000 7783.9952 4857.4524 20395.9578 296.7202 15538.5053 20436.6963 296.4128 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 1806.4447 3351.7734 3437.2266 704.1209 -39.1453 -1354.4534 0.0000 7788.2786 4793.2294 20487.4749 292.7971 15694.2455 20525.3915 298.2310 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 1806.8355 3231.0331 3417.9176 733.2468 -39.1721 -1380.8605 0.0000 7778.3676 4936.9092 20484.2771 301.5739 15547.3679 20523.6762 297.2994 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 1793.0856 3348.9341 3432.2853 716.3888 -38.9176 -1424.5536 0.0000 7775.7506 4897.4103 20500.3835 299.1611 15602.9732 20536.7914 297.8921 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 1772.7943 3260.4755 3479.6193 724.4008 -38.2608 -1348.9457 0.0000 7774.6402 4926.7939 20551.5175 300.9560 15624.7236 20590.8373 299.8753 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 1768.9249 3339.9844 3451.2952 711.0677 -39.1595 -1356.5859 0.0000 7772.3210 4901.2726 20549.1204 299.3970 15647.8478 20588.3509 300.0251 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 1802.3969 3293.7990 3454.8231 705.7411 -39.3255 -1319.2928 0.0000 7778.1211 4810.5473 20486.8101 293.8550 15676.2628 20527.2503 298.6075 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: 3600.11, 0.0129112/step Wall: 3625.64, 0.0130111/step, 0.805968 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 279000 1770.3910 3281.3138 3436.5399 691.3891 -38.4278 -1318.5953 0.0000 7779.7615 4878.1789 20480.5510 297.9863 15602.3721 20516.3700 297.3372 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 1785.9902 3248.6331 3452.5368 700.6670 -38.6071 -1337.4625 0.0000 7788.5124 4893.6521 20493.9219 298.9315 15600.2698 20530.2653 298.1759 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 1763.5737 3288.8514 3448.4581 720.5206 -38.9897 -1338.8417 0.0000 7790.5473 4954.1364 20588.2560 302.6262 15634.1197 20625.4686 299.7564 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 1823.4957 3333.7621 3475.2458 694.0141 -39.4088 -1345.5104 0.0000 7791.5552 4912.2533 20645.4069 300.0678 15733.1536 20682.9557 302.2983 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 1814.0713 3233.0036 3424.6088 700.4977 -39.5164 -1308.3750 0.0000 7787.0859 5000.5305 20611.9064 305.4602 15611.3759 20653.0298 300.7118 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 1815.7162 3365.5537 3473.7099 675.7757 -38.8363 -1372.1121 0.0000 7792.1533 4881.5319 20593.4922 298.1911 15711.9604 20633.5390 301.4224 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 1806.9585 3311.9845 3492.9196 686.0138 -38.3403 -1360.5418 0.0000 7784.8118 4983.3847 20667.1906 304.4129 15683.8059 20713.3587 301.5604 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 1778.2227 3282.8181 3456.2324 709.4135 -38.4698 -1333.8692 0.0000 7781.1009 4973.4957 20608.9444 303.8088 15635.4486 20649.4429 301.9709 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 1786.8630 3371.1027 3460.5180 693.4458 -38.7273 -1302.1459 0.0000 7770.3476 4875.4102 20616.8142 297.8172 15741.4039 20653.1647 299.6790 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 1773.1829 3344.1354 3457.9139 666.1376 -38.1030 -1331.9812 0.0000 7771.8163 4950.0534 20593.1553 302.3768 15643.1019 20630.9294 301.3353 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: 3612.98, 0.0128769/step Wall: 3638.62, 0.0129775/step, 0.800276 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280000 1793.6158 3306.3020 3456.7388 696.9902 -38.1623 -1361.7254 0.0000 7781.3146 4927.3184 20562.3920 300.9880 15635.0737 20600.1866 301.1601 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 1800.4453 3317.8341 3471.1902 672.1990 -39.1889 -1326.8800 0.0000 7771.1255 4914.8372 20581.5625 300.2256 15666.7253 20622.6931 300.8249 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 1826.7366 3350.3697 3422.8191 696.9529 -39.8623 -1356.5947 0.0000 7774.6177 4904.6414 20579.6804 299.6028 15675.0390 20624.3679 301.0112 LDB: ============= START OF LOAD BALANCING ============== 3642.59 LDB: ============== END OF LOAD BALANCING =============== 3642.59 LDB: =============== DONE WITH MIGRATION ================ 3642.59 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 1852.6057 3203.2897 3437.2866 741.0544 -39.8135 -1293.6152 0.0000 7775.6819 4983.2770 20659.7668 304.4063 15676.4898 20697.0762 302.4264 LDB: ============= START OF LOAD BALANCING ============== 3643.91 LDB: ============== END OF LOAD BALANCING =============== 3643.91 LDB: =============== DONE WITH MIGRATION ================ 3643.91 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 1825.2437 3389.5876 3433.8403 694.8692 -39.5913 -1348.3399 0.0000 7779.5646 4900.5128 20635.6870 299.3506 15735.1741 20668.1042 302.5527 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 1828.2519 3397.5775 3452.5753 676.8047 -39.6915 -1355.9495 0.0000 7782.1757 4905.1250 20646.8690 299.6323 15741.7440 20682.9147 302.0401 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 1809.0426 3369.0247 3457.1444 689.0365 -39.3688 -1342.7153 0.0000 7779.9640 4923.5383 20645.6664 300.7571 15722.1281 20686.1421 302.1147 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 1773.3440 3295.5926 3476.8828 721.1351 -39.9118 -1329.5137 0.0000 7773.6943 5006.2590 20677.4822 305.8102 15671.2232 20718.3537 303.2328 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 1808.3377 3318.6349 3445.0079 711.1079 -40.5938 -1344.8835 0.0000 7771.1601 5021.6277 20690.3989 306.7490 15668.7712 20733.3090 304.1685 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 1769.0327 3349.3104 3427.2276 708.1234 -39.9003 -1293.6329 0.0000 7776.2424 4954.8144 20651.2178 302.6676 15696.4034 20694.2889 303.3938 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: 3625.88, 0.012897/step Wall: 3651.61, 0.0129968/step, 0.797858 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 281000 1791.9719 3318.7113 3414.3802 686.6217 -40.1653 -1332.4492 0.0000 7779.6345 5001.7551 20620.4604 305.5350 15618.7053 20656.3877 302.4483 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 1778.5391 3311.7781 3439.6107 713.2172 -39.5376 -1346.3505 0.0000 7779.5918 4960.1295 20596.9783 302.9923 15636.8488 20638.0073 301.8563 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 1823.0472 3297.6658 3443.6465 709.9566 -39.6532 -1373.1037 0.0000 7791.8671 4957.2204 20610.6467 302.8146 15653.4263 20652.6145 300.6266 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 1737.5917 3314.5753 3473.9472 699.7946 -39.8533 -1350.7415 0.0000 7790.2883 4998.6236 20624.2258 305.3438 15625.6022 20667.5211 301.6042 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 1804.7889 3309.2962 3410.2406 701.5121 -40.4420 -1328.8376 0.0000 7774.7143 4964.0377 20595.3101 303.2310 15631.2725 20633.7531 300.5654 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 1836.5981 3358.9593 3416.8824 722.5578 -40.5602 -1324.1058 0.0000 7777.2647 4860.8169 20608.4132 296.9257 15747.5963 20649.3368 300.6733 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 1815.6420 3329.3383 3437.9872 704.6682 -41.2178 -1343.0291 0.0000 7778.3414 4987.2595 20668.9897 304.6496 15681.7302 20709.4623 302.2700 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 1785.1655 3369.0507 3449.5404 707.0184 -40.3562 -1301.1501 0.0000 7772.9548 4902.8569 20645.0805 299.4938 15742.2235 20685.1946 302.1400 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 1856.8220 3375.9964 3412.9045 670.4901 -40.0647 -1324.1625 0.0000 7785.0219 4898.1054 20635.1131 299.2035 15737.0077 20675.9350 301.7202 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 1813.2135 3321.4225 3458.9503 685.6886 -39.9031 -1291.1014 0.0000 7786.5352 4935.1149 20669.9205 301.4643 15734.8055 20712.9117 303.6334 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: 3638.74, 0.0128607/step Wall: 3664.58, 0.0129635/step, 0.792212 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 282000 1883.1757 3322.9441 3476.8317 728.5324 -38.2329 -1360.6203 0.0000 7787.2210 4845.7370 20645.5888 296.0046 15799.8517 20688.1386 302.7618 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 1808.6831 3344.9252 3449.3203 685.8817 -39.0232 -1330.9965 0.0000 7780.7051 4938.9660 20638.4617 301.6995 15699.4957 20677.1096 301.2753 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 1853.2641 3286.1802 3445.8580 688.9253 -39.8328 -1284.3654 0.0000 7790.9460 4867.6428 20608.6181 297.3427 15740.9752 20646.1597 300.7104 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 1807.0627 3313.0119 3439.7169 714.9891 -39.1960 -1349.3318 0.0000 7783.5117 4936.9396 20606.7040 301.5758 15669.7644 20652.1013 301.5853 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 1839.3552 3301.8256 3422.8503 693.8570 -39.2069 -1310.9098 0.0000 7777.5294 4954.8800 20640.1807 302.6716 15685.3008 20680.0499 301.7757 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 1811.5671 3353.4778 3427.1862 713.0095 -38.8084 -1332.8205 0.0000 7780.3509 4970.4611 20684.4237 303.6234 15713.9626 20731.7340 304.2913 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 1813.6763 3362.9259 3397.7939 689.3076 -38.3182 -1268.4044 0.0000 7781.3181 4882.8484 20621.1476 298.2716 15738.2992 20664.0353 303.3043 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 1816.9410 3288.4202 3469.8738 705.7181 -38.7762 -1342.4372 0.0000 7790.5067 4967.4650 20657.7114 303.4404 15690.2464 20696.4591 302.0930 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 1863.6768 3320.1799 3426.0494 682.2011 -39.0194 -1328.0495 0.0000 7787.2828 4927.4612 20639.7823 300.9968 15712.3211 20673.8219 302.4429 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 1803.3172 3338.9569 3435.9444 719.1660 -39.2566 -1358.0511 0.0000 7783.3215 4935.9679 20619.3662 301.5164 15683.3983 20660.9996 301.4215 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: 3651.63, 0.012891/step Wall: 3677.57, 0.0129945/step, 0.790499 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 283000 1736.8766 3338.3285 3415.7391 706.4422 -38.9694 -1344.3227 0.0000 7780.3699 4978.1462 20572.6103 304.0929 15594.4641 20613.0730 300.9826 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 1845.9998 3347.7690 3443.8759 682.7122 -39.2173 -1350.7615 0.0000 7785.3912 4935.4927 20651.2619 301.4874 15715.7692 20685.1442 301.5866 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 1840.2703 3321.5270 3396.9983 688.2899 -39.0673 -1316.9437 0.0000 7793.1601 5012.8020 20697.0366 306.2098 15684.2346 20737.0841 304.0765 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 1785.1388 3274.3305 3427.8957 714.0453 -38.4969 -1306.5999 0.0000 7793.5300 5022.8672 20672.7106 306.8247 15649.8434 20707.6738 304.1778 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 1811.3902 3330.9821 3410.6377 697.6360 -38.9612 -1328.6068 0.0000 7793.0966 4858.2033 20534.3779 296.7661 15676.1746 20574.5501 301.4248 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 1798.6092 3266.8395 3404.0226 693.5196 -37.9145 -1349.4752 0.0000 7794.1366 4918.0085 20487.7463 300.4193 15569.7379 20530.9439 298.5712 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 1794.8079 3353.5367 3408.0001 701.2307 -38.4708 -1366.2050 0.0000 7788.1118 4797.1087 20438.1201 293.0341 15641.0114 20480.4818 297.3737 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 1781.1201 3325.8976 3412.0573 656.7142 -38.9169 -1344.6637 0.0000 7779.4092 4895.6021 20467.2198 299.0506 15571.6177 20506.5941 296.7012 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 1812.2844 3227.7441 3409.8262 698.5036 -38.4855 -1326.9895 0.0000 7780.2616 4901.7667 20464.9115 299.4272 15563.1448 20504.3181 297.9833 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 1829.8164 3318.7632 3440.2937 644.5428 -38.3870 -1352.6078 0.0000 7784.3248 4788.2925 20415.0386 292.4956 15626.7461 20452.2551 297.0789 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: 3664.52, 0.0128894/step Wall: 3690.56, 0.0129907/step, 0.786657 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 284000 1785.2851 3290.0271 3409.6368 694.6292 -37.5537 -1351.7391 0.0000 7787.0145 4907.7424 20485.0424 299.7922 15577.3000 20530.4860 297.1580 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 1799.2469 3340.0991 3428.0990 695.3071 -37.7733 -1343.9634 0.0000 7789.0137 4827.8593 20497.8884 294.9125 15670.0291 20537.2481 297.8734 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 1802.4441 3343.8661 3421.0318 656.6945 -38.0808 -1346.2162 0.0000 7785.8555 4856.9711 20482.5662 296.6908 15625.5951 20521.1552 298.1533 LDB: ============= START OF LOAD BALANCING ============== 3694.53 LDB: ============== END OF LOAD BALANCING =============== 3694.53 LDB: =============== DONE WITH MIGRATION ================ 3694.53 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 1818.7296 3362.7033 3416.4688 698.6631 -36.7741 -1317.8322 0.0000 7778.2711 4827.1508 20547.3805 294.8692 15720.2297 20582.6136 297.6969 LDB: ============= START OF LOAD BALANCING ============== 3695.85 LDB: ============== END OF LOAD BALANCING =============== 3695.85 LDB: =============== DONE WITH MIGRATION ================ 3695.85 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 1800.6035 3264.4407 3430.6337 716.6876 -38.0534 -1324.6343 0.0000 7775.1263 4900.6886 20525.4927 299.3613 15624.8042 20567.4105 298.9113 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 1815.9096 3281.4036 3378.4788 699.7921 -38.0121 -1312.7533 0.0000 7775.6602 4905.8148 20506.2938 299.6745 15600.4789 20540.9167 298.8124 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 1821.3587 3351.9895 3407.0672 700.9033 -38.7852 -1344.8493 0.0000 7780.3283 4917.0475 20595.0600 300.3606 15678.0125 20632.8764 300.3121 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 1808.7548 3305.9151 3396.5800 705.0303 -38.0172 -1315.4950 0.0000 7766.7542 4925.9825 20555.5046 300.9064 15629.5221 20593.7538 299.2771 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 1836.5968 3289.7266 3435.8611 714.0842 -37.6988 -1333.0225 0.0000 7768.7477 4923.9612 20598.2563 300.7830 15674.2951 20635.9155 300.2333 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 1856.5731 3300.6749 3398.3827 718.6271 -37.7987 -1320.4941 0.0000 7768.9094 4939.9640 20624.8384 301.7605 15684.8744 20664.1060 302.0253 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: 3677.43, 0.0129062/step Wall: 3703.57, 0.0130087/step, 0.784133 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 285000 1872.4706 3325.4289 3427.9144 675.7714 -37.9125 -1304.5940 0.0000 7765.6065 4922.9927 20647.6779 300.7238 15724.6852 20685.8237 301.4785 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 1826.5338 3309.1336 3396.0613 685.4135 -37.4016 -1301.2416 0.0000 7758.6179 4972.6791 20609.7959 303.7589 15637.1169 20648.0437 302.6597 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 1895.4198 3330.7973 3416.7265 690.9148 -38.0619 -1360.2857 0.0000 7770.7174 4893.3746 20599.6027 298.9146 15706.2281 20633.8240 302.0013 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 1834.7954 3334.8587 3389.1929 705.1493 -37.7241 -1358.1490 0.0000 7770.3475 4915.7832 20554.2540 300.2834 15638.4708 20597.5887 299.2676 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 1809.8751 3313.7312 3454.2708 724.7451 -38.7509 -1304.8676 0.0000 7763.6858 4839.0482 20561.7378 295.5960 15722.6895 20602.5426 298.8313 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 1872.2483 3306.6005 3458.8912 709.6044 -39.0947 -1362.9334 0.0000 7774.3362 4833.7406 20553.3931 295.2718 15719.6525 20587.3547 299.1189 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 1760.5333 3307.9888 3474.0799 707.8668 -37.7677 -1323.9992 0.0000 7767.0010 4881.5476 20537.2505 298.1921 15655.7029 20583.4619 298.5330 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 1797.7700 3292.3489 3467.0343 728.6004 -37.6656 -1346.1927 0.0000 7768.8171 4880.6104 20551.3228 298.1348 15670.7124 20588.4234 299.9804 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 1843.4787 3343.3197 3440.8170 698.9609 -39.1105 -1370.0996 0.0000 7771.8430 4794.6431 20483.8523 292.8835 15689.2092 20520.4925 297.2164 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 1769.3411 3293.4682 3434.9205 687.6749 -39.6060 -1359.8509 0.0000 7771.6410 4960.3543 20517.9430 303.0060 15557.5888 20563.1527 298.0320 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: 3690.35, 0.0129272/step Wall: 3716.6, 0.0130283/step, 0.781695 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 286000 1702.4527 3397.2250 3423.5268 690.0232 -40.1217 -1338.7308 0.0000 7776.8108 4848.6867 20459.8727 296.1848 15611.1860 20498.4856 298.6747 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 1791.9266 3363.6584 3425.6584 670.7930 -39.0252 -1360.4289 0.0000 7775.0756 4871.9144 20499.5724 297.6036 15627.6580 20539.1026 296.0235 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 1812.8590 3295.5945 3406.5383 693.9615 -39.3027 -1349.1781 0.0000 7782.7457 4884.0677 20487.2859 298.3460 15603.2182 20526.8294 299.2305 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 1769.5996 3272.5025 3422.2226 709.1981 -38.9810 -1360.1167 0.0000 7780.1587 4945.3024 20499.8864 302.0866 15554.5839 20535.4740 297.8594 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 1764.1972 3319.5664 3428.7940 695.1670 -39.5184 -1348.3739 0.0000 7783.5315 4898.2674 20501.6313 299.2134 15603.3638 20547.6857 297.6412 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 1764.7059 3296.8692 3469.3185 749.2236 -39.1944 -1370.3575 0.0000 7786.9582 4940.3121 20597.8355 301.7818 15657.5234 20639.8928 300.0456 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 1777.7529 3355.7365 3425.5663 710.5034 -40.0370 -1335.3886 0.0000 7778.4107 4934.5208 20607.0649 301.4280 15672.5441 20650.3291 301.3561 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 1816.8912 3361.5992 3429.6941 700.1497 -39.9714 -1327.7343 0.0000 7770.5942 4902.7380 20613.9606 299.4865 15711.2226 20653.7299 301.2633 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 1850.4031 3236.3449 3428.2652 724.4290 -39.6749 -1358.9904 0.0000 7770.0082 4912.7595 20523.5445 300.0987 15610.7850 20564.7263 299.7891 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 1829.0236 3324.4574 3438.9871 689.7911 -39.4072 -1385.5666 0.0000 7769.5708 4850.9849 20477.8412 296.3252 15626.8563 20517.0943 297.4192 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: 3703.25, 0.0128975/step Wall: 3729.6, 0.0129991/step, 0.776336 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 287000 1783.1760 3293.7502 3411.9471 693.5734 -39.8325 -1313.6001 0.0000 7764.5375 4913.6731 20507.2249 300.1545 15593.5517 20544.9999 298.3091 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 1801.0604 3279.0637 3413.9961 718.9315 -38.4822 -1357.9305 0.0000 7778.5375 4901.5099 20496.6865 299.4115 15595.1766 20536.5385 299.1180 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 1832.5372 3368.0735 3435.0976 685.1105 -39.3648 -1339.8469 0.0000 7769.9271 4865.7720 20577.3062 297.2284 15711.5342 20610.4354 298.9967 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 1824.0695 3287.2121 3408.4182 743.1325 -41.4452 -1333.4356 0.0000 7782.3344 4895.2424 20565.5284 299.0287 15670.2859 20603.7397 301.1548 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 1818.7993 3287.0432 3419.2083 688.1293 -41.3518 -1335.0744 0.0000 7777.7046 4914.9821 20529.4407 300.2345 15614.4585 20571.2917 299.1986 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 1801.8603 3308.4804 3440.0780 683.4377 -40.1132 -1372.1308 0.0000 7770.4566 4868.4722 20460.5410 297.3934 15592.0688 20499.1404 298.8382 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 1797.8139 3296.2450 3415.0432 716.7710 -39.7430 -1308.0025 0.0000 7762.3758 4854.8157 20495.3191 296.5592 15640.5034 20534.3396 297.1693 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 1832.7460 3302.1634 3410.8726 708.5322 -39.8637 -1363.9167 0.0000 7765.7529 4905.4504 20521.7371 299.6522 15616.2867 20557.8287 299.4695 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 1783.2060 3212.8060 3440.4775 709.0480 -38.4680 -1316.4704 0.0000 7765.4687 4957.5117 20513.5795 302.8324 15556.0677 20552.7544 298.9770 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 1758.5703 3309.0619 3438.7763 690.6039 -38.9536 -1328.6198 0.0000 7766.0627 4860.0139 20455.5155 296.8767 15595.5016 20499.7265 298.1962 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: 3716.12, 0.0128696/step Wall: 3742.57, 0.0129695/step, 0.770966 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 288000 1836.7084 3299.7581 3412.0695 712.6751 -38.9401 -1346.7446 0.0000 7781.6529 4812.0197 20469.1992 293.9449 15657.1794 20506.6337 296.8347 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 1784.5077 3274.7600 3454.9401 724.9722 -39.1165 -1333.6440 0.0000 7774.3720 4887.7111 20528.5026 298.5686 15640.7915 20562.4961 298.2714 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 1832.3988 3362.9548 3392.6447 696.7669 -39.6922 -1365.6739 0.0000 7777.3193 4823.9602 20480.6785 294.6743 15656.7184 20519.8106 297.1424 LDB: ============= START OF LOAD BALANCING ============== 3746.54 LDB: ============== END OF LOAD BALANCING =============== 3746.54 LDB: =============== DONE WITH MIGRATION ================ 3746.54 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 1800.8084 3293.1475 3439.2481 688.4434 -39.6177 -1369.1937 0.0000 7776.7971 4891.6973 20481.3304 298.8121 15589.6331 20518.4897 298.0618 LDB: ============= START OF LOAD BALANCING ============== 3747.86 LDB: ============== END OF LOAD BALANCING =============== 3747.86 LDB: =============== DONE WITH MIGRATION ================ 3747.86 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 1759.6391 3348.6910 3457.2409 718.5041 -40.1142 -1369.9616 0.0000 7772.4105 4868.4177 20514.8275 297.3901 15646.4097 20557.1012 298.4921 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 1801.5103 3316.3616 3407.6372 701.4032 -39.3822 -1325.2348 0.0000 7774.3223 4897.5146 20534.1321 299.1674 15636.6175 20575.9959 298.7356 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 1782.4265 3328.9661 3439.7450 725.2953 -39.0250 -1341.5716 0.0000 7771.4195 4893.0223 20560.2781 298.8930 15667.2558 20597.3233 300.9192 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 1794.6093 3303.1324 3419.3367 698.5660 -39.5858 -1302.2527 0.0000 7774.8262 4907.3293 20555.9614 299.7670 15648.6321 20597.7161 300.1585 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 1833.5659 3342.2313 3450.8265 662.2825 -40.1585 -1368.0189 0.0000 7778.3148 4918.0269 20577.0705 300.4205 15659.0436 20613.2895 302.1263 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 1809.5943 3319.0028 3449.9371 740.9704 -39.5682 -1397.9650 0.0000 7793.8061 4867.6035 20543.3810 297.3403 15675.7774 20583.0891 299.2962 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: 3729.03, 0.0129091/step Wall: 3755.58, 0.0130092/step, 0.76971 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 289000 1818.9868 3314.1106 3397.6560 719.7611 -40.1772 -1340.5880 0.0000 7787.3321 4891.3399 20548.4212 298.7903 15657.0813 20590.3113 300.1549 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 1791.7155 3285.4087 3421.8790 758.8933 -38.9012 -1357.0500 0.0000 7783.3383 4900.4478 20545.7314 299.3466 15645.2836 20585.5286 300.1252 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 1794.8885 3332.1023 3428.8284 703.5470 -39.1894 -1361.6153 0.0000 7786.5414 4817.3604 20462.4633 294.2712 15645.1029 20504.5086 298.6252 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 1838.9243 3343.5560 3397.5092 699.9716 -39.8373 -1354.2289 0.0000 7787.2322 4805.3651 20478.4922 293.5384 15673.1271 20517.1400 297.0191 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 1740.0509 3361.4812 3416.0710 685.8231 -41.3048 -1346.5593 0.0000 7780.9284 4863.9460 20460.4366 297.1169 15596.4905 20499.6758 297.7436 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 1783.7204 3308.4907 3423.4633 713.2179 -40.7908 -1365.9922 0.0000 7784.5213 4862.8299 20469.4605 297.0487 15606.6305 20514.3673 296.0891 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 1836.2528 3269.7013 3392.3339 705.9031 -40.9272 -1304.6567 0.0000 7780.3721 4835.5529 20474.5322 295.3825 15638.9792 20509.4073 297.4671 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 1829.0290 3340.5410 3408.1854 695.0665 -39.5031 -1345.1041 0.0000 7781.0353 4838.7365 20507.9865 295.5770 15669.2500 20550.0082 298.7979 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 1755.1749 3338.9542 3394.3291 704.0750 -38.3877 -1379.0198 0.0000 7789.4278 4951.0234 20515.5769 302.4361 15564.5536 20562.7089 298.9540 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 1828.0982 3271.9995 3425.6093 711.8873 -39.1933 -1323.0659 0.0000 7785.3398 4876.2956 20536.9705 297.8713 15660.6749 20575.5438 298.6546 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: 3741.89, 0.0128556/step Wall: 3768.53, 0.0129582/step, 0.763097 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290000 1773.2587 3294.6409 3398.5854 705.5228 -40.5538 -1328.8118 0.0000 7785.1132 4983.3209 20571.0762 304.4090 15587.7553 20609.9743 299.3548 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 1894.1925 3293.3638 3439.2162 702.0724 -40.9812 -1376.9676 0.0000 7779.9480 4815.1509 20505.9951 294.1362 15690.8442 20547.1164 300.2938 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 1789.5856 3221.3100 3449.8143 713.0217 -40.3189 -1314.3136 0.0000 7777.5757 4898.8695 20495.5443 299.2502 15596.6749 20538.2308 297.2153 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 1809.8509 3270.7469 3412.3312 715.9465 -39.1234 -1340.7834 0.0000 7772.0044 4935.2947 20536.2679 301.4753 15600.9732 20573.8991 298.8254 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 1799.8961 3329.0953 3418.3477 698.6327 -39.6282 -1320.2694 0.0000 7769.8556 4857.0507 20512.9805 296.6957 15655.9297 20555.2080 298.7801 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 1865.5984 3295.4411 3406.9800 703.0435 -39.8777 -1318.7296 0.0000 7764.7954 4870.0067 20547.2578 297.4871 15677.2511 20588.7616 298.7696 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 1867.2994 3195.4423 3410.7762 714.1540 -39.6680 -1345.4806 0.0000 7771.8211 4979.3656 20553.7100 304.1674 15574.3444 20594.5459 299.2943 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 1821.1923 3310.5685 3418.4764 703.6044 -39.1280 -1353.7934 0.0000 7773.6315 4935.3843 20569.9361 301.4807 15634.5518 20611.5020 299.6574 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 1850.7819 3279.6783 3444.7133 701.6123 -38.2992 -1320.9263 0.0000 7776.3135 4900.1073 20593.9813 299.3258 15693.8739 20636.7097 300.3675 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 1836.9630 3304.6623 3423.5381 701.2020 -39.0070 -1310.4738 0.0000 7777.8946 4900.5789 20595.3581 299.3546 15694.7792 20632.9374 300.8290 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: 3754.73, 0.0128481/step Wall: 3781.48, 0.0129491/step, 0.758963 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 291000 1845.9748 3297.8085 3426.6858 748.2166 -40.3416 -1328.6801 0.0000 7778.9717 4878.9929 20607.6286 298.0360 15728.6358 20648.9807 300.5492 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 1860.4665 3292.2736 3381.8766 708.3960 -38.4254 -1341.3775 0.0000 7783.0113 4932.2834 20578.5046 301.2913 15646.2212 20620.7587 301.2065 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 1857.9649 3364.9149 3431.6870 701.7690 -38.6415 -1378.0435 0.0000 7786.7884 4793.1853 20519.6245 292.7944 15726.4392 20555.1108 299.9686 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 1796.1019 3289.3270 3446.6198 674.2782 -38.9621 -1294.1413 0.0000 7778.8580 4979.3965 20631.4780 304.1693 15652.0814 20676.2316 300.5698 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 1790.8244 3258.9307 3446.9742 720.5667 -41.0979 -1350.7097 0.0000 7784.9182 5007.6796 20618.0861 305.8969 15610.4066 20657.2933 302.7572 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 1851.0229 3299.6287 3386.8408 701.7873 -41.1433 -1333.3125 0.0000 7782.7861 4959.9129 20607.5230 302.9791 15647.6100 20648.9686 303.0260 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 1808.8602 3304.7340 3454.3729 691.6447 -41.4165 -1297.5240 0.0000 7777.7133 4848.9871 20547.3717 296.2031 15698.3846 20591.5753 300.1977 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 1783.1403 3305.1068 3409.4833 729.9173 -41.5143 -1360.5213 0.0000 7771.6561 4916.4942 20513.7624 300.3268 15597.2682 20557.3351 299.6828 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 1832.1667 3302.6014 3438.2081 679.1654 -42.8348 -1349.9147 0.0000 7763.2901 4830.5978 20453.2800 295.0798 15622.6822 20494.8514 298.0308 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 1781.0900 3340.4583 3363.2925 690.3007 -42.0173 -1326.3130 0.0000 7759.5912 4876.5909 20442.9932 297.8893 15566.4024 20483.1865 296.2687 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: 3767.59, 0.0128618/step Wall: 3794.45, 0.0129626/step, 0.756151 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 292000 1837.5560 3287.3292 3389.6899 719.5831 -40.4205 -1324.9448 0.0000 7761.1092 4849.3310 20479.2332 296.2241 15629.9022 20517.4836 298.5226 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 1760.5904 3278.9014 3375.2017 699.6276 -41.2806 -1308.4519 0.0000 7752.8996 4977.4487 20494.9368 304.0503 15517.4881 20541.5001 298.7645 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 1774.4474 3320.1597 3436.1707 702.3455 -42.1400 -1317.4009 0.0000 7755.4333 4919.4629 20548.4785 300.5082 15629.0156 20591.7569 299.8186 LDB: ============= START OF LOAD BALANCING ============== 3798.41 LDB: ============== END OF LOAD BALANCING =============== 3798.41 LDB: =============== DONE WITH MIGRATION ================ 3798.41 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 1784.8483 3324.3238 3430.0760 704.1760 -42.3579 -1314.9260 0.0000 7759.6563 4976.3851 20622.1817 303.9853 15645.7965 20662.7300 301.4319 LDB: ============= START OF LOAD BALANCING ============== 3799.72 LDB: ============== END OF LOAD BALANCING =============== 3799.72 LDB: =============== DONE WITH MIGRATION ================ 3799.72 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 1785.8647 3358.8111 3440.4177 714.2922 -41.2273 -1352.6506 0.0000 7767.4539 4967.6326 20640.5944 303.4506 15672.9618 20683.2942 302.6148 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 1828.4004 3385.0253 3419.3980 702.5076 -40.6427 -1396.5372 0.0000 7764.2191 4961.5659 20623.9365 303.0801 15662.3706 20666.3514 304.0929 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 1817.1162 3294.9245 3388.4808 687.3367 -42.1049 -1313.1597 0.0000 7766.2817 4993.3112 20592.1865 305.0192 15598.8753 20636.0715 303.0267 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 1830.3071 3421.0132 3397.4147 701.1873 -42.5844 -1325.9234 0.0000 7771.2837 4895.4058 20648.1040 299.0386 15752.6982 20690.2670 303.2725 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 1810.9984 3374.5042 3440.1230 712.6596 -42.4714 -1390.6623 0.0000 7779.9468 4973.8592 20658.9575 303.8310 15685.0983 20697.8684 303.1210 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 1835.2683 3345.0280 3435.9257 703.7402 -43.5825 -1351.0591 0.0000 7783.4548 4878.7978 20587.5732 298.0241 15708.7754 20629.8160 301.0721 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: 3780.43, 0.0128322/step Wall: 3807.37, 0.0129248/step, 0.750357 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 293000 1764.8233 3249.3342 3454.3729 691.8457 -43.4897 -1289.9270 0.0000 7784.3499 4955.6093 20566.9186 302.7162 15611.3094 20610.1745 300.5336 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 1805.9455 3259.1138 3408.0765 719.5291 -41.8595 -1308.6623 0.0000 7783.7458 4858.4833 20484.3722 296.7832 15625.8888 20519.6311 298.5275 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 1827.0828 3267.1302 3398.5353 706.0926 -40.6261 -1331.2442 0.0000 7782.3045 4906.3378 20515.6127 299.7064 15609.2749 20552.2089 298.1166 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 1825.6526 3300.7147 3403.9466 693.7899 -40.9590 -1322.8204 0.0000 7785.3381 4832.0545 20477.7170 295.1688 15645.6624 20518.7963 298.3392 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 1794.7275 3282.3509 3445.2841 715.9460 -40.0980 -1343.4236 0.0000 7786.2510 4853.3381 20494.3761 296.4689 15641.0379 20537.4092 297.4761 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 1837.5082 3274.1582 3412.8467 716.1596 -41.3404 -1345.1300 0.0000 7781.3835 4899.6920 20535.2778 299.3005 15635.5857 20573.8421 297.7145 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 1751.9754 3272.5207 3426.3980 715.8159 -41.9759 -1309.2148 0.0000 7779.5203 4878.4235 20473.4631 298.0013 15595.0396 20511.4460 297.3924 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 1776.3937 3319.5651 3394.6226 744.0707 -41.7584 -1333.0365 0.0000 7782.6601 4853.6952 20496.2124 296.4907 15642.5172 20536.8473 298.2247 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 1802.7561 3298.8494 3422.6268 712.5310 -40.3457 -1331.5113 0.0000 7771.1598 4866.2365 20502.3027 297.2568 15636.0662 20546.8770 297.6148 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 1804.2638 3269.5493 3413.2534 737.1229 -40.0077 -1350.8725 0.0000 7769.8678 4908.6484 20511.8255 299.8476 15603.1771 20554.3186 298.3070 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: 3793.19, 0.0127659/step Wall: 3820.23, 0.0128582/step, 0.742918 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 294000 1783.8930 3277.9448 3425.5100 698.2251 -42.0086 -1328.0849 0.0000 7767.2508 4919.3048 20502.0349 300.4985 15582.7302 20542.4264 297.8336 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 1799.9802 3274.6482 3440.6433 711.6317 -41.1904 -1334.9851 0.0000 7772.5998 4893.5415 20516.8692 298.9247 15623.3278 20556.1264 298.5367 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 1782.1097 3328.5227 3465.7695 717.5511 -40.6797 -1364.1303 0.0000 7779.6505 4818.7384 20487.5320 294.3554 15668.7936 20525.4546 296.8230 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 1788.2351 3179.8192 3447.4042 739.8444 -40.3962 -1346.4740 0.0000 7776.8678 4940.8077 20486.1082 301.8120 15545.3005 20520.8083 298.6452 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 1787.0021 3329.3970 3377.8804 713.7738 -40.8445 -1318.7978 0.0000 7775.2658 4852.6643 20476.3411 296.4277 15623.6768 20512.2190 298.3178 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 1811.0297 3337.4566 3417.6547 674.3895 -40.1855 -1354.2507 0.0000 7776.8322 4853.0957 20476.0222 296.4541 15622.9265 20515.4440 298.0233 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 1759.2135 3291.6871 3441.3702 670.5479 -41.2279 -1330.4765 0.0000 7777.4035 4877.2140 20445.7320 297.9274 15568.5179 20484.2965 296.1288 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 1774.3835 3262.1915 3404.4372 706.0992 -40.2832 -1323.9224 0.0000 7779.0759 4833.9498 20395.9316 295.2846 15561.9818 20439.0112 296.4142 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 1766.3514 3220.9757 3405.7502 729.9783 -39.9724 -1308.1766 0.0000 7773.2680 4903.4893 20451.6638 299.5324 15548.1746 20490.0177 297.0868 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 1766.3794 3336.1083 3415.8302 685.6072 -39.6833 -1310.6934 0.0000 7772.5361 4888.8072 20514.8918 298.6356 15626.0846 20549.0848 297.0689 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: 3805.99, 0.0128019/step Wall: 3833.12, 0.0128947/step, 0.741445 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 295000 1838.8808 3348.6859 3438.7815 644.6482 -39.5912 -1344.6158 0.0000 7788.5634 4869.7038 20545.0564 297.4686 15675.3527 20582.2212 297.8922 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 1821.6319 3319.2128 3405.5006 684.4047 -39.0820 -1346.7260 0.0000 7786.2520 4915.4641 20546.6580 300.2639 15631.1939 20583.4791 299.9242 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 1778.8950 3291.4966 3430.8586 714.7682 -39.0851 -1332.8528 0.0000 7779.9701 4870.8573 20494.9079 297.5391 15624.0506 20534.2018 298.2735 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 1788.1285 3315.4865 3444.8009 689.9418 -38.1415 -1335.9314 0.0000 7784.8858 4923.3337 20572.5044 300.7446 15649.1708 20610.7935 299.2930 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 1798.6174 3256.2608 3435.8676 691.3851 -38.5513 -1324.3384 0.0000 7786.2251 4879.0955 20484.5618 298.0423 15605.4663 20523.7330 299.8755 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 1816.7573 3246.1964 3418.1075 713.1115 -38.3016 -1339.2654 0.0000 7790.4176 4883.1935 20490.2168 298.2926 15607.0233 20526.8943 296.2351 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 1791.9130 3285.3867 3422.9001 721.8060 -39.4990 -1355.7524 0.0000 7793.4513 4892.9028 20513.1085 298.8857 15620.2057 20549.6470 297.8896 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 1804.0939 3299.8864 3428.8758 693.7999 -39.7751 -1342.2097 0.0000 7794.6243 4904.6585 20543.9540 299.6038 15639.2955 20581.9359 298.9144 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 1759.3523 3287.0620 3454.0848 691.1078 -41.0147 -1384.2271 0.0000 7802.3623 4952.4171 20521.1444 302.5212 15568.7273 20564.1624 299.0958 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 1749.4550 3320.8166 3409.9677 726.5042 -40.5023 -1370.0291 0.0000 7790.7923 4899.8030 20486.8074 299.3072 15587.0043 20522.3804 298.2896 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: 3818.78, 0.0127895/step Wall: 3846.01, 0.0128855/step, 0.737335 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 296000 1759.1597 3335.4955 3425.7955 715.6188 -41.1484 -1338.8515 0.0000 7790.9935 4942.3730 20589.4360 301.9077 15647.0630 20632.5213 299.4381 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 1758.9256 3328.2129 3392.6094 721.1951 -40.1901 -1337.2337 0.0000 7784.6202 4961.1511 20569.2905 303.0547 15608.1394 20611.4706 301.4974 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 1769.3076 3343.7771 3392.8960 681.5202 -39.8616 -1345.7647 0.0000 7786.1223 4957.3294 20545.3264 302.8213 15587.9969 20586.9684 299.4496 LDB: ============= START OF LOAD BALANCING ============== 3849.95 LDB: ============== END OF LOAD BALANCING =============== 3849.95 LDB: =============== DONE WITH MIGRATION ================ 3849.95 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 1849.9344 3322.4689 3455.8697 701.8740 -40.6083 -1363.0416 0.0000 7789.4483 4874.6508 20590.5961 297.7708 15715.9454 20626.5622 301.1179 LDB: ============= START OF LOAD BALANCING ============== 3851.26 LDB: ============== END OF LOAD BALANCING =============== 3851.26 LDB: =============== DONE WITH MIGRATION ================ 3851.26 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 1817.3233 3294.1377 3400.3297 704.8218 -41.0767 -1363.2048 0.0000 7781.4001 4965.8928 20559.6240 303.3444 15593.7311 20600.7731 301.2371 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 1780.4779 3252.4456 3449.5317 710.0638 -40.4975 -1313.3759 0.0000 7771.4754 4919.0416 20529.1624 300.4824 15610.1209 20570.0473 300.9448 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 1814.6564 3303.7173 3429.4093 713.8438 -39.7774 -1322.9996 0.0000 7779.8944 4918.1070 20596.8512 300.4254 15678.7442 20636.9710 298.5008 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 1821.0770 3300.5718 3434.0564 708.9651 -39.8577 -1331.4362 0.0000 7778.2722 4886.1500 20557.7985 298.4732 15671.6485 20602.1078 301.8099 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 1803.6715 3324.8531 3425.3392 708.9803 -41.0755 -1361.0707 0.0000 7776.3824 4898.9744 20536.0547 299.2566 15637.0803 20571.4711 299.8329 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 1811.8513 3309.9395 3408.9300 685.4753 -39.7867 -1358.9665 0.0000 7771.1847 4888.4377 20477.0653 298.6130 15588.6276 20519.7513 299.1709 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: 3831.59, 0.0128051/step Wall: 3858.92, 0.0129085/step, 0.735069 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 297000 1766.0195 3344.8937 3448.3181 709.2366 -38.9551 -1349.9867 0.0000 7773.7669 4900.7400 20554.0328 299.3645 15653.2929 20594.6085 298.2535 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 1815.6592 3334.4557 3401.7842 659.7467 -38.5524 -1335.9193 0.0000 7779.9555 4928.4877 20545.6174 301.0595 15617.1297 20582.0768 300.5317 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 1857.2686 3279.0099 3457.9078 689.9401 -39.2137 -1360.2018 0.0000 7782.2525 4887.1088 20554.0722 298.5318 15666.9634 20596.2240 300.6421 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 1842.3066 3310.4889 3413.1332 678.4158 -40.5179 -1293.7722 0.0000 7780.7305 4942.6500 20633.4350 301.9246 15690.7849 20670.4064 300.6871 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 1868.4404 3309.7129 3447.7328 702.6877 -40.6359 -1351.2349 0.0000 7778.3606 4902.0620 20617.1257 299.4452 15715.0637 20658.9714 302.1801 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 1769.6616 3320.1441 3431.5736 684.6038 -39.9157 -1340.6054 0.0000 7773.2051 5007.7192 20606.3864 305.8994 15598.6672 20646.0025 302.1053 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 1796.7377 3314.7832 3422.9188 700.9329 -40.7092 -1327.6767 0.0000 7767.8466 4965.5185 20600.3518 303.3215 15634.8333 20639.7275 302.3820 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 1802.5132 3261.9923 3434.8996 741.8220 -40.1027 -1312.1806 0.0000 7770.2816 4976.3986 20635.6239 303.9861 15659.2254 20674.2110 302.4846 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 1796.3612 3340.8785 3442.4573 696.1654 -40.3579 -1350.9484 0.0000 7767.6796 4951.2084 20603.4441 302.4474 15652.2357 20646.5724 302.3400 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 1829.9838 3238.6012 3450.8838 753.3405 -39.2985 -1331.2630 0.0000 7759.8311 4930.3452 20592.4241 301.1729 15662.0789 20636.2994 302.1773 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: 3844.39, 0.0128035/step Wall: 3871.81, 0.0128942/step, 0.730672 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 298000 1783.6459 3333.4747 3459.7169 716.5633 -38.9391 -1323.1705 0.0000 7760.6123 4948.0881 20639.9916 302.2568 15691.9034 20683.5803 301.6541 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 1865.3157 3269.6990 3468.8321 738.4653 -38.6626 -1353.2366 0.0000 7769.9166 4943.2773 20663.6067 301.9629 15720.3295 20702.0002 302.9353 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 1871.0654 3256.2491 3456.6663 727.3502 -38.2879 -1368.9480 0.0000 7769.3401 4863.2107 20536.6458 297.0720 15673.4351 20571.9195 300.9450 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 1823.4266 3339.0087 3453.0485 704.9418 -39.0053 -1368.4542 0.0000 7760.6791 4910.8958 20584.5411 299.9849 15673.6452 20623.0061 299.7799 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 1825.1425 3232.0922 3453.6610 727.5838 -38.4697 -1264.0524 0.0000 7754.2080 4911.0671 20601.2326 299.9953 15690.1655 20646.2882 301.1761 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 1876.6246 3311.1923 3437.0500 708.0459 -37.9306 -1347.9922 0.0000 7767.8895 4915.8233 20630.7027 300.2858 15714.8795 20668.6470 300.7477 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 1877.4023 3280.2801 3443.1689 697.4366 -39.1320 -1345.5131 0.0000 7774.0615 4904.8418 20592.5461 299.6150 15687.7043 20633.1024 302.5812 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 1863.8071 3386.2647 3432.6788 676.7268 -39.8700 -1376.9375 0.0000 7777.3857 4861.2500 20581.3057 296.9522 15720.0557 20622.4099 300.3890 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 1810.5988 3293.0410 3425.9538 733.0957 -39.6582 -1332.3879 0.0000 7777.1620 4932.0652 20599.8704 301.2780 15667.8052 20637.3471 301.1592 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 1820.8246 3218.1512 3414.2297 700.6711 -39.7985 -1331.8726 0.0000 7776.2602 4977.9828 20536.4485 304.0829 15558.4657 20577.9999 301.0333 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: 3857.2, 0.0128075/step Wall: 3884.72, 0.0129033/step, 0.727603 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 299000 1864.7685 3229.7113 3403.4569 711.3113 -40.2668 -1354.3380 0.0000 7769.9522 4891.3308 20475.9263 298.7897 15584.5954 20515.5492 296.7218 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 1876.6054 3357.5861 3401.6344 682.6051 -40.0971 -1319.8532 0.0000 7770.5930 4746.3107 20475.3844 289.9311 15729.0738 20516.5267 296.8440 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 1832.4516 3282.2333 3433.7138 692.1399 -40.7817 -1333.1094 0.0000 7766.0672 4832.7015 20465.4163 295.2083 15632.7148 20498.9253 296.3245 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 1837.8662 3335.1153 3419.8634 694.1916 -39.5580 -1362.8390 0.0000 7771.2886 4853.6996 20509.6278 296.4910 15655.9282 20544.1590 296.7505 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 1795.8507 3269.2244 3419.6684 707.1882 -39.4928 -1347.6293 0.0000 7768.8230 4892.5779 20466.2105 298.8659 15573.6326 20499.4340 298.1902 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 1862.0378 3250.5726 3423.0340 748.4420 -38.5671 -1375.4751 0.0000 7764.9039 4858.5993 20493.5474 296.7903 15634.9481 20535.7505 297.2353 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 1827.8881 3262.0675 3445.7829 698.5245 -38.3817 -1284.1103 0.0000 7761.6981 4800.2817 20473.7508 293.2279 15673.4690 20507.8691 297.8662 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 1843.1344 3287.2031 3413.4427 698.3193 -38.5392 -1395.9885 0.0000 7773.2943 4941.1406 20522.0067 301.8324 15580.8661 20558.8784 299.5717 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 1811.0531 3311.7294 3423.9034 723.8368 -39.8712 -1347.8835 0.0000 7775.2769 4823.0403 20481.0853 294.6181 15658.0450 20523.5448 298.7819 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 1853.5180 3254.7875 3441.8247 711.7483 -39.9945 -1371.5996 0.0000 7780.8486 4884.2323 20515.3652 298.3561 15631.1329 20555.3110 297.5006 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: 3870, 0.0127961/step Wall: 3897.6, 0.0128875/step, 0.72313 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300000 1850.6765 3271.4974 3399.2783 752.0712 -39.6895 -1372.2011 0.0000 7790.4184 4855.7890 20507.8400 296.6186 15652.0510 20547.0559 298.2717 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 1827.5993 3273.0453 3406.6005 719.6597 -40.4877 -1325.2989 0.0000 7786.2275 4874.1420 20521.4877 297.7397 15647.3457 20560.4984 299.2046 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 1831.3376 3255.0210 3446.0934 728.4348 -40.7758 -1317.0100 0.0000 7781.1706 4850.4522 20534.7238 296.2926 15684.2716 20575.2434 298.8040 LDB: ============= START OF LOAD BALANCING ============== 3901.54 LDB: ============== END OF LOAD BALANCING =============== 3901.54 LDB: =============== DONE WITH MIGRATION ================ 3901.54 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 1826.3496 3205.1733 3455.5991 697.6337 -40.4258 -1309.5418 0.0000 7782.0351 4907.8719 20524.6951 299.8001 15616.8231 20565.4317 298.8215 LDB: ============= START OF LOAD BALANCING ============== 3902.84 LDB: ============== END OF LOAD BALANCING =============== 3902.84 LDB: =============== DONE WITH MIGRATION ================ 3902.84 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 1843.7974 3249.3822 3458.9552 696.9259 -41.1350 -1329.3134 0.0000 7781.5940 4847.5947 20507.8010 296.1181 15660.2063 20548.1319 298.0018 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 1815.2399 3279.9635 3406.2938 761.3639 -40.9009 -1341.3373 0.0000 7783.8893 4890.0792 20554.5914 298.7133 15664.5122 20595.1827 300.2998 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 1866.4618 3190.2079 3436.6877 733.0264 -39.7959 -1335.6796 0.0000 7778.0533 4797.6726 20426.6343 293.0685 15628.9618 20465.7600 296.5137 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 1770.3213 3196.5311 3449.9529 748.6625 -40.6713 -1321.0340 0.0000 7779.5962 4810.9314 20394.2901 293.8785 15583.3587 20432.2404 296.3498 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 1792.8608 3296.2897 3410.2970 709.2799 -41.0768 -1296.5130 0.0000 7772.1080 4758.1563 20401.4018 290.6547 15643.2456 20443.0246 293.7184 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 1810.3801 3362.7807 3416.7524 722.5211 -40.1878 -1365.6586 0.0000 7784.8570 4807.9283 20499.3733 293.6950 15691.4450 20535.3471 295.6612 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: 3882.76, 0.0127605/step Wall: 3910.46, 0.0128544/step, 0.717704 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 301000 1812.1229 3166.2709 3389.4938 733.2205 -39.3863 -1274.5123 0.0000 7776.8040 4876.7216 20440.7351 297.8973 15564.0135 20475.6688 296.7389 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 1841.0173 3251.4620 3411.5961 717.6465 -39.0941 -1334.4393 0.0000 7780.2323 4875.2587 20503.6797 297.8079 15628.4209 20541.8184 297.5270 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 1808.5337 3328.0787 3450.1770 709.0422 -39.0286 -1346.7214 0.0000 7778.3237 4846.5448 20534.9502 296.0539 15688.4054 20575.8356 298.4416 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 1828.5336 3303.7758 3422.4843 726.1571 -39.0096 -1335.4237 0.0000 7775.9695 4873.9689 20556.4560 297.7292 15682.4871 20592.6655 298.6864 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 1831.3339 3251.6810 3437.7158 711.8276 -38.4413 -1328.5373 0.0000 7782.7215 4843.8320 20492.1331 295.8882 15648.3011 20530.6768 298.9649 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 1770.1420 3278.0442 3444.2510 688.9758 -38.7903 -1333.5404 0.0000 7768.7590 4931.8488 20509.6901 301.2648 15577.8413 20547.9455 297.9643 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 1759.5251 3353.8313 3425.7036 707.5737 -39.3077 -1342.0249 0.0000 7773.4073 4860.4081 20499.1163 296.9008 15638.7083 20534.3974 298.7175 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 1780.6816 3341.1189 3427.6244 708.2700 -39.5221 -1320.7521 0.0000 7768.2624 4843.1152 20508.7982 295.8444 15665.6830 20551.1272 297.2967 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 1740.9346 3360.2309 3416.0406 669.9004 -40.9167 -1276.3736 0.0000 7769.3873 4867.0680 20506.2715 297.3076 15639.2035 20542.4981 297.9728 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 1819.3683 3301.3105 3400.4012 709.6268 -41.0071 -1328.7501 0.0000 7778.5985 4867.6305 20507.1785 297.3420 15639.5480 20544.5230 297.5343 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: 3895.51, 0.0127537/step Wall: 3923.3, 0.0128437/step, 0.713539 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 302000 1791.1082 3310.5708 3435.0798 689.8233 -40.0675 -1303.3289 0.0000 7785.0384 4853.3184 20521.5426 296.4677 15668.2242 20564.8095 298.2374 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 1802.2889 3299.1447 3431.4294 715.4021 -38.1869 -1340.3864 0.0000 7783.0803 4877.6147 20530.3868 297.9519 15652.7721 20574.8258 299.2443 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 1781.3855 3371.5992 3433.4997 687.2128 -38.7612 -1327.2192 0.0000 7780.9362 4871.0317 20559.6847 297.5497 15688.6529 20606.0005 299.4797 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 1775.7596 3304.4786 3422.7980 739.6749 -39.7521 -1347.3659 0.0000 7777.0394 4944.7511 20577.3836 302.0529 15632.6325 20620.6622 300.1293 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 1823.2344 3333.2948 3387.5717 679.3407 -39.0354 -1316.6509 0.0000 7773.3580 4894.2511 20535.3643 298.9681 15641.1132 20578.8386 299.8512 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 1797.8706 3383.1814 3442.6083 666.6433 -39.9782 -1318.8443 0.0000 7777.0567 4914.3636 20622.9014 300.1967 15708.5378 20660.2120 300.2860 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 1761.6513 3338.6675 3453.3596 702.4525 -38.0129 -1352.8134 0.0000 7772.8719 4929.5467 20567.7232 301.1242 15638.1765 20612.7023 301.5174 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 1755.2408 3306.0833 3415.3491 722.5481 -38.4980 -1347.1071 0.0000 7760.4569 4950.6680 20524.7411 302.4144 15574.0732 20566.0232 300.6670 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 1760.0925 3331.3251 3428.3288 711.6245 -37.9454 -1317.7362 0.0000 7759.7285 4919.6444 20555.0622 300.5193 15635.4178 20595.1678 300.2239 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 1787.8883 3285.7848 3429.0066 721.3978 -37.5330 -1379.9099 0.0000 7772.9153 4911.6018 20491.1517 300.0280 15579.5499 20530.6336 299.3735 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: 3908.31, 0.0127967/step Wall: 3936.19, 0.0128914/step, 0.712609 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 303000 1741.8542 3413.1548 3421.6078 699.0726 -38.3384 -1340.0181 0.0000 7769.9137 4922.4383 20589.6849 300.6899 15667.2466 20623.9898 299.6199 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 1760.5719 3222.1170 3410.0307 722.1589 -38.0181 -1320.5399 0.0000 7767.2129 4980.2856 20503.8190 304.2236 15523.5334 20549.2273 299.9294 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 1780.6553 3404.2251 3462.2069 718.8353 -38.3759 -1392.4058 0.0000 7770.6453 4845.3027 20551.0890 295.9781 15705.7862 20589.9315 299.1253 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 1838.6958 3284.6298 3403.3630 722.4516 -39.7233 -1339.9168 0.0000 7766.0998 4908.8749 20544.4749 299.8614 15635.6000 20583.9206 300.0000 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 1816.3728 3338.0591 3412.3132 688.9484 -40.3024 -1384.5462 0.0000 7768.8896 4941.6199 20541.3545 301.8616 15599.7345 20584.9274 300.9411 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 1820.9853 3293.3728 3442.9420 679.3245 -39.3225 -1366.7103 0.0000 7772.2301 4903.8358 20506.6576 299.5536 15602.8219 20549.1855 299.4239 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 1829.4584 3245.7230 3442.2789 712.1281 -38.9357 -1328.4048 0.0000 7768.6654 4949.3017 20580.2150 302.3309 15630.9133 20625.3914 298.6209 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 1829.6623 3331.0596 3460.6628 714.5516 -39.9137 -1338.9642 0.0000 7768.4579 4890.1957 20615.7121 298.7204 15725.5163 20656.0446 301.3671 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 1826.7201 3288.6035 3444.4571 770.0666 -40.1370 -1349.5488 0.0000 7770.0926 4838.7623 20549.0163 295.5785 15710.2541 20583.3205 301.0600 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 1786.2198 3270.2920 3466.3700 759.2714 -39.9163 -1327.7956 0.0000 7771.6776 4901.2568 20587.3757 299.3960 15686.1190 20624.7982 300.0612 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: 3921.14, 0.0128335/step Wall: 3949.12, 0.012926/step, 0.71093 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 304000 1771.0696 3390.8926 3429.0644 681.7495 -39.0898 -1329.0287 0.0000 7763.8974 4934.8404 20603.3954 301.4475 15668.5550 20643.2348 301.3446 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 1757.1354 3283.1338 3403.5312 710.9910 -38.0914 -1308.3809 0.0000 7767.9643 4972.4381 20548.7215 303.7442 15576.2834 20589.9060 300.5655 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 1817.4567 3356.6879 3407.4509 697.4760 -38.9702 -1348.4485 0.0000 7767.8436 4947.6326 20607.1290 302.2289 15659.4964 20646.5800 300.5527 LDB: ============= START OF LOAD BALANCING ============== 3953.06 LDB: ============== END OF LOAD BALANCING =============== 3953.06 LDB: =============== DONE WITH MIGRATION ================ 3953.06 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 1794.3618 3281.0713 3437.6734 695.4108 -39.8055 -1293.9127 0.0000 7765.2936 5002.1890 20642.2816 305.5615 15640.0926 20684.6507 302.0301 LDB: ============= START OF LOAD BALANCING ============== 3954.37 LDB: ============== END OF LOAD BALANCING =============== 3954.37 LDB: =============== DONE WITH MIGRATION ================ 3954.37 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 1759.7283 3330.6880 3425.1433 723.2960 -39.5675 -1303.1315 0.0000 7764.1136 4969.4411 20629.7114 303.5611 15660.2703 20673.2747 303.1824 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 1792.7273 3322.1442 3418.6533 701.1399 -40.0530 -1315.6310 0.0000 7774.9369 4993.8010 20647.7185 305.0492 15653.9175 20687.2572 302.6691 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 1755.2235 3330.3552 3415.5980 713.9677 -39.0530 -1315.3876 0.0000 7772.8015 4905.7767 20539.2819 299.6721 15633.5052 20579.3188 300.1982 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 1810.9937 3277.5972 3401.4842 728.9986 -39.0203 -1291.7354 0.0000 7771.0636 4894.6820 20554.0636 298.9944 15659.3816 20593.4251 299.5141 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 1810.5286 3331.8118 3412.4564 717.5197 -39.2949 -1362.2154 0.0000 7780.9793 4904.1025 20555.8881 299.5699 15651.7856 20598.7231 299.5325 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 1764.6361 3286.6446 3383.8577 739.2808 -39.1262 -1346.7500 0.0000 7779.2295 4933.5117 20501.2842 301.3664 15567.7725 20547.1220 297.9426 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: 3933.96, 0.0128227/step Wall: 3962.03, 0.0129154/step, 0.70676 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 305000 1825.8430 3277.0075 3391.8657 714.0274 -39.9707 -1315.2248 0.0000 7765.9841 4882.2344 20501.7666 298.2341 15619.5322 20538.4831 298.6351 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 1793.6761 3325.7270 3400.8414 708.2283 -39.9059 -1362.3438 0.0000 7774.1458 4881.1748 20481.5436 298.1693 15600.3688 20521.6852 299.7829 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 1812.3590 3262.6862 3419.6292 714.0059 -39.8475 -1328.4701 0.0000 7777.8510 4804.5502 20422.7639 293.4887 15618.2137 20455.5156 296.9483 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 1768.8285 3283.3171 3411.0223 713.1899 -39.7435 -1314.2342 0.0000 7773.7312 4878.8274 20474.9387 298.0259 15596.1113 20517.8941 296.9226 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 1803.5859 3368.7000 3435.0291 690.8142 -39.2371 -1353.2046 0.0000 7770.7189 4822.6393 20499.0457 294.5936 15676.4064 20542.9336 296.6499 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 1822.7051 3311.1865 3403.8654 696.5235 -39.1291 -1312.9328 0.0000 7771.8956 4831.8607 20485.9750 295.1569 15654.1143 20523.9756 297.6431 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 1773.5638 3377.8034 3441.5485 732.2464 -40.0346 -1322.0174 0.0000 7774.9940 4745.2944 20483.3986 289.8690 15738.1042 20515.5061 297.6085 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 1836.6540 3274.6250 3429.4634 688.4942 -39.0805 -1361.1721 0.0000 7778.2818 4869.8695 20477.1354 297.4787 15607.2659 20513.5028 297.1051 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 1816.4081 3226.1145 3414.4337 731.0873 -39.3763 -1335.3873 0.0000 7770.9443 4878.2831 20462.5076 297.9927 15584.2244 20500.2179 296.1773 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 1786.1493 3287.9250 3423.2895 691.6323 -38.8763 -1333.2960 0.0000 7774.5438 4840.7438 20432.1114 295.6996 15591.3676 20471.1287 296.3262 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: 3946.75, 0.0127884/step Wall: 3974.92, 0.0128829/step, 0.7014 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 306000 1827.9773 3299.1768 3410.2551 713.5521 -40.4481 -1325.7371 0.0000 7776.2688 4814.3252 20475.3701 294.0858 15661.0449 20513.7244 297.6667 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 1817.9316 3289.8432 3408.1546 705.0209 -39.3595 -1327.0940 0.0000 7775.5467 4747.8164 20377.8598 290.0231 15630.0434 20414.4445 296.0154 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 1845.8898 3261.6310 3407.9517 742.7784 -39.5489 -1323.6512 0.0000 7774.5547 4809.6159 20479.2214 293.7981 15669.6055 20516.0541 296.4501 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 1784.7920 3311.5909 3412.0642 712.8359 -39.1529 -1322.1470 0.0000 7778.5846 4812.3525 20450.9201 293.9653 15638.5676 20487.7361 296.3863 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 1793.1347 3261.3265 3390.6034 704.0935 -39.0341 -1372.3015 0.0000 7775.0344 4898.7478 20411.6046 299.2428 15512.8568 20448.5747 296.0821 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 1837.2026 3339.5849 3429.7310 721.9802 -40.3191 -1377.7129 0.0000 7776.8619 4790.4581 20477.7866 292.6278 15687.3285 20515.2650 295.2189 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 1761.7679 3225.3228 3443.1241 722.0038 -39.9573 -1321.9231 0.0000 7762.6955 4927.5200 20480.5536 301.0003 15553.0336 20521.8914 297.9891 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 1755.1422 3286.1290 3438.3238 697.7063 -40.0186 -1321.9371 0.0000 7769.4431 4942.4167 20527.2055 301.9103 15584.7889 20564.2315 298.3654 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 1822.8954 3300.3036 3440.4641 685.8659 -40.1973 -1352.3323 0.0000 7772.0029 4861.5875 20490.5898 296.9728 15629.0023 20525.2709 299.5594 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 1767.1420 3248.3957 3440.7994 729.1255 -39.9374 -1288.3148 0.0000 7761.3706 4897.0073 20515.5883 299.1365 15618.5810 20556.6624 297.8818 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: 3959.53, 0.0127826/step Wall: 3987.79, 0.0128748/step, 0.697385 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 307000 1791.6088 3318.8697 3428.7383 691.3458 -40.7009 -1311.6648 0.0000 7768.9025 4869.3391 20516.4385 297.4463 15647.0994 20555.7233 298.1694 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 1856.3077 3353.0681 3351.4294 691.9574 -41.2620 -1371.7908 0.0000 7770.5698 4883.9426 20494.2222 298.3384 15610.2796 20529.5620 299.9130 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 1805.1762 3309.2947 3381.1324 689.8427 -41.3035 -1339.0457 0.0000 7771.3215 4891.5760 20467.9944 298.8047 15576.4184 20510.8424 297.6361 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 1786.0906 3335.5722 3414.6587 696.9158 -39.4830 -1347.3674 0.0000 7777.3305 4898.7987 20522.5161 299.2459 15623.7174 20559.7299 299.0468 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 1779.2945 3290.8137 3424.5732 715.0871 -39.0126 -1334.4928 0.0000 7776.8603 4926.8610 20539.9845 300.9601 15613.1235 20578.5041 299.6173 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 1859.9516 3310.5517 3383.0282 676.4121 -38.8128 -1361.3338 0.0000 7774.0015 4869.5382 20473.3367 297.4585 15603.7985 20511.5211 298.4217 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 1796.4222 3192.0261 3416.7267 752.2003 -39.6737 -1317.0374 0.0000 7774.1921 4826.9614 20401.8176 294.8577 15574.8563 20441.6343 297.2709 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 1779.3865 3283.9143 3422.8657 704.3965 -38.9197 -1339.9910 0.0000 7780.3179 4847.4947 20439.4649 296.1120 15591.9702 20485.1186 296.2633 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 1822.1176 3256.8041 3416.6549 694.7763 -39.5375 -1362.9607 0.0000 7776.3054 4830.2519 20394.4120 295.0587 15564.1601 20433.0496 296.6092 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 1809.7847 3249.8902 3408.5158 704.4239 -40.3486 -1323.1049 0.0000 7768.7847 4843.7461 20421.6920 295.8830 15577.9458 20454.8146 294.4394 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: 3972.31, 0.0127778/step Wall: 4000.66, 0.0128722/step, 0.693666 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 308000 1789.7190 3285.6544 3415.5110 722.1580 -39.4006 -1370.6659 0.0000 7770.8935 4802.3126 20376.1822 293.3520 15573.8696 20416.8936 296.0435 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 1774.4477 3344.9305 3377.5139 699.1949 -39.5333 -1340.8035 0.0000 7764.1985 4840.6868 20420.6356 295.6961 15579.9488 20454.5674 295.3090 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 1773.9183 3322.3735 3430.2288 693.7905 -40.4522 -1310.5327 0.0000 7756.2686 4846.9227 20472.5174 296.0770 15625.5947 20504.4849 296.6722 LDB: ============= START OF LOAD BALANCING ============== 4004.61 LDB: ============== END OF LOAD BALANCING =============== 4004.61 LDB: =============== DONE WITH MIGRATION ================ 4004.61 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 1828.6720 3321.7046 3421.7852 700.7534 -39.9978 -1376.4951 0.0000 7764.9982 4896.8873 20518.3077 299.1291 15621.4204 20561.1827 298.3183 LDB: ============= START OF LOAD BALANCING ============== 4005.92 LDB: ============== END OF LOAD BALANCING =============== 4005.92 LDB: =============== DONE WITH MIGRATION ================ 4005.92 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 1805.8924 3450.9967 3401.8995 693.8802 -39.4734 -1341.5697 0.0000 7765.5286 4853.0796 20590.2339 296.4531 15737.1542 20631.6994 300.7782 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 1804.1897 3339.4272 3388.2381 686.9407 -39.2505 -1341.0233 0.0000 7774.4970 4969.7568 20582.7757 303.5804 15613.0189 20621.9459 300.9561 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 1836.8236 3320.3251 3431.4435 691.5668 -39.2177 -1348.0610 0.0000 7770.7932 4916.1632 20579.8365 300.3066 15663.6734 20619.2077 300.6279 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 1787.8563 3280.6569 3414.9986 704.3468 -38.9434 -1337.1315 0.0000 7773.0512 4914.1537 20498.9887 300.1839 15584.8350 20533.6989 300.7213 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 1791.8612 3370.5314 3416.2283 712.2119 -39.3028 -1366.7483 0.0000 7778.4607 4926.0226 20589.2650 300.9089 15663.2424 20632.5970 300.3224 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 1791.8467 3328.6304 3426.4001 687.6352 -39.4331 -1321.9852 0.0000 7770.8647 4908.1007 20552.0594 299.8141 15643.9588 20595.9373 299.6624 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: 3985.13, 0.0128173/step Wall: 4013.57, 0.0129092/step, 0.692076 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 309000 1778.8322 3329.2944 3411.5155 698.7205 -38.9561 -1322.0580 0.0000 7770.8643 4878.4454 20506.6582 298.0026 15628.2128 20546.1393 298.6336 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 1783.0748 3239.5754 3416.9583 693.7491 -38.5216 -1278.0152 0.0000 7764.8542 4880.3746 20462.0496 298.1204 15581.6751 20500.2153 297.8975 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 1786.1319 3296.8297 3416.8019 666.2018 -38.7732 -1336.3352 0.0000 7770.8973 4901.1396 20462.8938 299.3889 15561.7542 20503.6071 296.3608 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 1857.7237 3290.4589 3446.1281 722.5588 -38.2279 -1418.7179 0.0000 7778.2540 4871.4400 20509.6176 297.5747 15638.1776 20548.7166 297.0728 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 1805.7085 3225.5760 3445.7476 720.6693 -39.0668 -1337.0842 0.0000 7767.6285 4882.0351 20471.2141 298.2219 15589.1790 20510.0526 297.1827 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 1791.7861 3282.8564 3429.9314 709.4728 -39.9930 -1327.4092 0.0000 7770.3405 4915.9416 20532.9266 300.2931 15616.9850 20575.7913 297.4599 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 1827.7120 3383.4839 3460.8513 685.3479 -40.5599 -1342.2446 0.0000 7778.6107 4781.7027 20534.9040 292.0930 15753.2013 20573.4513 298.3994 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 1843.4653 3339.1519 3427.2224 707.6789 -39.7884 -1328.0663 0.0000 7776.0491 4898.7538 20624.4668 299.2431 15725.7130 20662.6033 300.8421 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 1828.9567 3327.6918 3468.8219 710.8852 -38.9722 -1308.5834 0.0000 7777.3760 4895.4964 20661.6724 299.0442 15766.1760 20703.1241 303.0679 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 1778.9664 3275.4496 3434.7733 706.1189 -38.8380 -1296.6547 0.0000 7778.6668 4990.4231 20628.9054 304.8428 15638.4823 20673.1567 302.9220 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: 3997.9, 0.0127671/step Wall: 4026.44, 0.0128627/step, 0.686008 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310000 1843.2580 3308.2252 3401.7932 728.2148 -38.3440 -1310.8831 0.0000 7770.2720 5024.6710 20727.2070 306.9349 15702.5360 20764.9700 304.2891 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 1799.2171 3344.4625 3420.0566 699.0826 -38.2548 -1338.4519 0.0000 7773.0035 5000.8622 20659.9777 305.4805 15659.1155 20700.1751 302.9331 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 1740.0095 3336.2403 3463.1279 714.5423 -39.0232 -1344.6694 0.0000 7771.4238 4906.4428 20548.0940 299.7128 15641.6512 20588.6104 302.4960 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 1800.0492 3317.0107 3411.4687 692.4242 -39.5563 -1315.4852 0.0000 7772.3006 4960.4154 20598.6271 303.0098 15638.2118 20641.4561 300.8304 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 1817.3792 3376.8989 3423.9752 706.4540 -38.8853 -1339.7238 0.0000 7775.2626 4980.4420 20701.8028 304.2331 15721.3608 20741.8252 302.0784 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 1808.0608 3302.2977 3454.4190 715.3185 -39.2267 -1291.8892 0.0000 7769.3343 5020.0668 20738.3812 306.6536 15718.3144 20777.6864 305.6226 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 1879.8761 3348.8722 3444.7577 696.9957 -39.2670 -1357.7530 0.0000 7774.1176 4940.1917 20687.7910 301.7744 15747.5993 20727.7830 304.5055 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 1816.6600 3379.1719 3415.2142 737.1645 -39.9733 -1324.3567 0.0000 7775.7422 4900.7990 20660.4219 299.3681 15759.6228 20699.8832 303.1477 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 1858.0209 3291.4012 3409.0256 734.6517 -40.5122 -1366.1351 0.0000 7780.0880 4927.3837 20593.9239 300.9920 15666.5402 20634.8976 300.3983 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 1786.3406 3297.4496 3417.1200 708.8497 -39.8720 -1350.8000 0.0000 7778.5459 4917.2312 20514.8651 300.3719 15597.6338 20553.7402 298.8783 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: 4010.68, 0.0127836/step Wall: 4039.31, 0.0128757/step, 0.683127 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 311000 1820.3680 3280.1031 3413.8935 731.6759 -40.6321 -1359.4264 0.0000 7773.7445 4880.0171 20499.7437 298.0986 15619.7266 20546.7031 298.3766 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 1886.1392 3281.9733 3403.8213 691.4332 -40.0032 -1335.5587 0.0000 7774.7538 4845.6972 20508.2560 296.0022 15662.5589 20548.6908 297.6357 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 1807.7008 3246.3858 3376.2918 703.1478 -38.2872 -1305.9317 0.0000 7772.4548 4877.6032 20439.3654 297.9512 15561.7622 20478.3702 297.5002 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 1751.2387 3361.4391 3391.1140 679.1186 -39.2140 -1385.9162 0.0000 7775.7967 4860.9871 20394.5640 296.9361 15533.5769 20437.4803 296.9651 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 1807.0463 3277.3872 3407.3220 734.1202 -38.2011 -1358.5501 0.0000 7771.4079 4919.6802 20520.2126 300.5214 15600.5324 20558.8628 297.7821 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 1859.7212 3334.0004 3428.9533 706.1432 -38.6287 -1336.6461 0.0000 7771.7415 4817.2322 20542.5170 294.2634 15725.2849 20576.4651 298.5535 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 1799.9973 3299.5873 3449.3689 713.9559 -40.0537 -1371.5144 0.0000 7775.1671 4958.5441 20585.0524 302.8955 15626.5083 20625.8946 300.2501 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 1832.4819 3335.1658 3392.4667 690.2905 -40.5560 -1311.8186 0.0000 7765.5179 4921.1178 20584.6661 300.6093 15663.5483 20628.3989 301.7923 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 1887.3097 3312.8352 3416.4067 717.1965 -40.6339 -1312.6397 0.0000 7760.1328 4898.7131 20639.3204 299.2407 15740.6073 20671.9598 302.8815 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 1808.8564 3332.8989 3386.2097 695.6292 -39.5265 -1367.2202 0.0000 7762.3690 5068.7539 20647.9704 309.6277 15579.2165 20694.1378 302.1214 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: 4023.48, 0.0127969/step Wall: 4052.2, 0.0128904/step, 0.680326 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 312000 1825.4337 3323.5826 3422.7342 710.4590 -39.3807 -1366.1481 0.0000 7765.4417 4897.3505 20539.4728 299.1574 15642.1224 20578.6622 301.9136 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 1867.5914 3289.9096 3422.3830 728.7290 -39.9248 -1344.5956 0.0000 7763.2316 4863.1593 20550.4834 297.0688 15687.3241 20588.1312 299.1651 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 1822.5211 3359.3314 3423.4592 703.6713 -39.5877 -1337.4117 0.0000 7771.4813 4838.4981 20541.9630 295.5624 15703.4648 20581.5581 299.5475 LDB: ============= START OF LOAD BALANCING ============== 4056.14 LDB: ============== END OF LOAD BALANCING =============== 4056.14 LDB: =============== DONE WITH MIGRATION ================ 4056.14 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 1829.8141 3317.6411 3386.9689 724.9531 -40.0792 -1334.3983 0.0000 7775.6098 4939.1799 20599.6894 301.7126 15660.5094 20644.2260 300.5649 LDB: ============= START OF LOAD BALANCING ============== 4057.45 LDB: ============== END OF LOAD BALANCING =============== 4057.45 LDB: =============== DONE WITH MIGRATION ================ 4057.45 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 1835.2146 3292.9825 3423.8734 696.8014 -40.0834 -1343.2309 0.0000 7783.1558 4870.0819 20518.7954 297.4917 15648.7135 20555.6375 299.1298 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 1866.8822 3227.6287 3455.8513 713.2390 -39.5605 -1345.4685 0.0000 7775.6335 4880.6034 20534.8091 298.1344 15654.2056 20574.5598 299.1518 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 1808.5097 3345.1024 3442.1623 714.9871 -39.8945 -1367.3956 0.0000 7770.6934 4869.4719 20543.6367 297.4544 15674.1648 20586.1634 298.3257 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 1783.9151 3303.6491 3451.9275 707.0626 -40.4380 -1315.8094 0.0000 7776.7807 4859.7260 20526.8135 296.8591 15667.0875 20574.0368 299.4088 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 1785.1548 3293.6836 3435.9889 710.6633 -39.5697 -1353.2693 0.0000 7782.2227 4873.4079 20488.2820 297.6949 15614.8742 20526.0004 297.8055 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 1841.9748 3345.1649 3441.1404 683.8134 -38.6898 -1375.6432 0.0000 7780.9097 4861.7293 20540.3995 296.9815 15678.6703 20582.1876 298.3623 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: 4036.29, 0.0128171/step Wall: 4065.11, 0.0129084/step, 0.677693 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 313000 1814.5423 3229.6445 3435.2278 746.2506 -38.4381 -1359.0332 0.0000 7776.8100 4966.7035 20571.7074 303.3939 15605.0039 20611.6903 301.1361 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 1832.3391 3303.5988 3386.4516 705.1472 -38.6656 -1347.4643 0.0000 7781.9907 4886.3316 20509.7292 298.4843 15623.3976 20545.9826 299.1227 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 1836.6416 3350.8034 3419.2430 698.1662 -37.8174 -1377.6428 0.0000 7778.4977 4861.4704 20529.3620 296.9657 15667.8916 20570.5640 298.1066 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 1768.5223 3239.8977 3387.3087 722.3608 -38.1404 -1343.2011 0.0000 7772.3608 4967.0685 20476.1772 303.4162 15509.1087 20514.7280 299.0765 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 1817.4585 3368.8495 3444.4515 696.9128 -37.8073 -1370.9139 0.0000 7776.9483 4897.8966 20593.7961 299.1908 15695.8994 20631.4558 300.4795 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 1767.6585 3270.7484 3421.0601 716.7416 -37.4193 -1340.4810 0.0000 7775.4494 5012.0121 20585.7700 306.1616 15573.7578 20631.2421 300.8122 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 1837.0617 3342.3667 3408.0898 723.9142 -37.5447 -1406.6587 0.0000 7777.2257 4881.7912 20526.2460 298.2070 15644.4548 20563.5330 299.9944 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 1867.3166 3298.3197 3419.4334 713.8142 -38.0398 -1344.0673 0.0000 7776.7926 4921.2217 20614.7912 300.6156 15693.5694 20658.7493 300.8956 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 1830.8450 3248.8439 3438.6248 748.6498 -37.8557 -1331.8230 0.0000 7780.9576 4868.9180 20547.1603 297.4206 15678.2424 20583.5672 300.2380 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 1850.8917 3361.5405 3413.0579 684.0649 -37.5253 -1349.8900 0.0000 7785.5326 4911.1732 20618.8454 300.0018 15707.6722 20656.1978 300.2502 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: 4049.1, 0.0128013/step Wall: 4078, 0.0128947/step, 0.67339 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 314000 1844.8932 3364.1097 3441.0632 663.9189 -37.9107 -1330.1277 0.0000 7776.3714 4941.5076 20663.8257 301.8548 15722.3181 20701.1332 302.1321 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 1841.9623 3423.2187 3394.2190 700.3563 -38.3781 -1308.8613 0.0000 7765.2558 4911.9845 20689.7573 300.0514 15777.7727 20733.8697 304.0823 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 1832.9472 3296.3651 3408.4988 714.8579 -39.1454 -1334.6979 0.0000 7773.9358 4982.7815 20635.5429 304.3760 15652.7614 20672.9461 303.6462 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 1765.4493 3391.6751 3427.0009 695.2969 -37.9855 -1387.2280 0.0000 7793.7970 4956.1379 20604.1435 302.7485 15648.0056 20650.5973 301.4762 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 1786.5486 3272.0927 3406.6526 734.7435 -37.8226 -1316.2345 0.0000 7783.7954 4860.9137 20490.6894 296.9317 15629.7757 20530.7752 299.5173 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 1848.6301 3329.5495 3413.4540 692.1049 -37.4086 -1342.3475 0.0000 7784.7464 4834.0460 20522.7746 295.2904 15688.7287 20559.1657 298.5527 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 1844.1100 3305.4154 3421.7923 684.8011 -38.2029 -1322.4128 0.0000 7781.0089 4839.6915 20516.2035 295.6353 15676.5120 20558.5217 298.5286 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 1781.1506 3320.4062 3404.9551 722.0816 -37.7014 -1348.8205 0.0000 7781.3249 4859.9838 20483.3804 296.8749 15623.3966 20528.0367 298.0098 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 1814.7974 3290.8229 3413.4065 729.7809 -37.1775 -1335.8391 0.0000 7771.2065 4793.0134 20440.0109 292.7839 15646.9976 20478.3270 296.8747 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 1802.0621 3237.0990 3433.7369 685.7741 -39.2963 -1361.2705 0.0000 7775.0956 4897.1820 20430.3829 299.1471 15533.2009 20470.4310 296.9073 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: 4061.91, 0.0128187/step Wall: 4090.92, 0.0129132/step, 0.670771 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 315000 1828.0365 3292.8017 3417.9482 688.3242 -39.6542 -1354.0485 0.0000 7786.1924 4804.9186 20424.5191 293.5112 15619.6005 20463.8640 296.1062 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 1828.9753 3216.1929 3393.5534 698.8025 -39.7570 -1318.3573 0.0000 7785.4358 4909.1195 20473.9652 299.8763 15564.8456 20512.5813 296.5728 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 1762.2892 3277.6318 3431.2895 712.5148 -39.6690 -1319.8176 0.0000 7789.9087 4819.9472 20434.0947 294.4292 15614.1475 20471.8398 296.9195 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 1793.9075 3271.3308 3461.2130 685.4746 -38.4651 -1330.8999 0.0000 7794.3454 4821.3472 20458.2536 294.5147 15636.9063 20493.9940 294.9482 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 1779.8931 3265.8170 3426.2361 709.2990 -38.8249 -1325.4193 0.0000 7788.3952 4989.6742 20595.0705 304.7971 15605.3963 20633.7141 298.2979 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 1790.0200 3297.1486 3434.8907 699.8482 -38.2063 -1295.0361 0.0000 7786.9538 4901.5518 20577.1707 299.4141 15675.6189 20618.8416 300.9595 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 1815.7796 3431.6362 3414.1858 672.2534 -39.8295 -1379.6383 0.0000 7790.6603 4834.0497 20539.0972 295.2907 15705.0475 20582.9153 299.4925 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 1784.8205 3298.0630 3426.7629 712.5752 -39.3222 -1338.2041 0.0000 7786.3236 4817.0286 20448.0474 294.2509 15631.0189 20484.5657 297.3595 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 1797.7844 3233.6730 3416.1815 720.6508 -37.7959 -1370.0126 0.0000 7784.7442 4817.6004 20362.8258 294.2858 15545.2254 20395.7254 295.0030 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 1790.5304 3352.6608 3433.6907 680.9539 -38.5112 -1339.8726 0.0000 7779.1150 4764.3124 20422.8795 291.0307 15658.5671 20460.8380 295.0700 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: 4074.72, 0.0128021/step Wall: 4103.82, 0.0128997/step, 0.666483 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 316000 1774.6056 3312.8521 3418.9581 697.6834 -39.2589 -1325.6118 0.0000 7777.4187 4834.8315 20451.4787 295.3384 15616.6473 20490.2708 296.5264 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 1802.7809 3241.0175 3384.1812 725.8256 -39.9578 -1319.2405 0.0000 7778.4828 4962.8650 20535.9546 303.1594 15573.0896 20573.3235 297.9908 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 1768.4510 3263.5653 3429.6605 698.6980 -39.4635 -1291.5355 0.0000 7770.6563 4866.3629 20466.3949 297.2645 15600.0320 20504.5924 298.5779 LDB: ============= START OF LOAD BALANCING ============== 4107.76 LDB: ============== END OF LOAD BALANCING =============== 4107.76 LDB: =============== DONE WITH MIGRATION ================ 4107.76 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 1802.0816 3246.9658 3401.4086 720.0260 -39.6081 -1297.2719 0.0000 7779.3599 4898.4730 20511.4348 299.2260 15612.9618 20552.2891 297.9069 LDB: ============= START OF LOAD BALANCING ============== 4109.07 LDB: ============== END OF LOAD BALANCING =============== 4109.07 LDB: =============== DONE WITH MIGRATION ================ 4109.07 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 1793.1595 3346.7268 3429.9064 697.7250 -39.1906 -1312.9575 0.0000 7781.9045 4846.8607 20544.1349 296.0732 15697.2742 20579.9914 298.7171 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 1799.6922 3337.8223 3414.7828 688.9557 -39.3669 -1332.8209 0.0000 7788.8293 4863.3530 20521.2474 297.0807 15657.8945 20560.5870 298.3825 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 1787.3914 3296.9909 3428.6093 724.8207 -39.0257 -1358.3956 0.0000 7787.9976 4845.8715 20474.2601 296.0128 15628.3886 20515.0180 296.7896 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 1810.4754 3303.2389 3398.8223 686.8853 -39.9438 -1356.8614 0.0000 7784.7181 4889.3612 20476.6960 298.6694 15587.3348 20515.7843 298.0367 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 1751.4795 3301.0750 3438.3417 720.5990 -39.5096 -1341.2331 0.0000 7774.4760 4915.7738 20521.0024 300.2828 15605.2286 20559.5511 298.6578 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 1768.7658 3284.4586 3378.5251 721.4247 -39.1021 -1329.0267 0.0000 7766.7329 4915.2147 20466.9930 300.2487 15551.7783 20511.2539 299.5124 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: 4087.51, 0.0127954/step Wall: 4116.71, 0.0128903/step, 0.662417 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 317000 1820.8751 3303.9589 3411.3586 716.1356 -39.7048 -1302.4637 0.0000 7770.4480 4853.4641 20534.0718 296.4766 15680.6076 20568.9043 297.3330 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 1824.5917 3310.1762 3408.0585 680.6444 -39.0185 -1301.4415 0.0000 7771.3104 4880.0428 20534.3641 298.1002 15654.3213 20575.9102 298.4865 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 1817.7993 3304.8591 3446.4675 685.4562 -38.2193 -1302.5674 0.0000 7775.1432 4894.0744 20583.0131 298.9573 15688.9387 20618.7803 300.6329 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 1805.6180 3313.3732 3390.9878 686.1150 -38.5955 -1322.2305 0.0000 7779.2620 4845.1312 20459.6612 295.9676 15614.5300 20501.9745 298.0050 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 1781.5914 3311.0779 3416.7528 721.3912 -39.0197 -1334.5731 0.0000 7779.1540 4881.7726 20518.1473 298.2058 15636.3747 20557.2445 298.6001 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 1775.7514 3310.1855 3442.8412 691.5646 -38.4686 -1350.3556 0.0000 7785.0088 4901.8013 20518.3285 299.4293 15616.5272 20563.1214 299.0356 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 1790.8511 3290.3202 3420.7872 721.3926 -38.5037 -1341.2610 0.0000 7779.2469 4880.7915 20503.6248 298.1459 15622.8333 20551.2685 298.0701 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 1750.1901 3331.6480 3404.8638 701.4493 -38.9538 -1359.4364 0.0000 7786.2669 4945.1587 20521.1865 302.0778 15576.0278 20555.1141 297.9025 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 1817.2777 3341.1442 3440.0042 703.4790 -38.6619 -1390.4421 0.0000 7787.1586 4910.7371 20570.6968 299.9752 15659.9597 20606.8412 301.1977 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 1788.9470 3303.0281 3417.8536 710.3424 -37.9514 -1328.0970 0.0000 7782.7603 4898.8466 20535.7297 299.2488 15636.8832 20575.6053 298.5495 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: 4100.29, 0.01278/step Wall: 4129.58, 0.0128745/step, 0.658028 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 318000 1821.8135 3310.2636 3405.2472 687.3183 -37.5390 -1315.8173 0.0000 7782.8014 4881.1005 20535.1884 298.1648 15654.0878 20574.6045 299.6161 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 1816.5223 3338.1670 3419.4555 688.5876 -36.5205 -1361.1945 0.0000 7791.0771 4988.3266 20644.4209 304.7147 15656.0944 20683.7996 301.4938 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 1801.3379 3392.9223 3439.8221 698.9594 -37.2730 -1357.1552 0.0000 7794.2253 4917.0520 20649.8907 300.3609 15732.8387 20684.6416 302.4615 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 1858.0336 3263.2433 3442.2602 701.8017 -38.5476 -1359.3271 0.0000 7789.7285 4946.3890 20603.5816 302.1530 15657.1927 20641.4102 300.6210 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 1816.0907 3356.6234 3445.1446 690.6644 -38.9457 -1348.4037 0.0000 7794.8298 4941.0693 20657.0728 301.8280 15716.0035 20695.6992 303.5201 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 1761.0745 3383.7405 3429.8567 704.0118 -38.4968 -1367.7971 0.0000 7791.7529 4957.8476 20621.9900 302.8529 15664.1424 20666.4285 303.1534 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 1807.0761 3295.1138 3421.7144 714.9043 -38.6320 -1334.6940 0.0000 7787.5343 4908.2965 20561.3135 299.8261 15653.0170 20602.8908 302.9940 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 1836.2712 3349.9906 3452.6154 661.2626 -38.4379 -1394.9043 0.0000 7793.9292 4841.4936 20502.2203 295.7454 15660.7267 20542.3052 298.7664 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 1764.9514 3268.3715 3404.0957 723.7393 -38.6416 -1323.4665 0.0000 7778.9920 4895.7757 20473.8175 299.0612 15578.0418 20513.6028 297.2825 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 1800.6037 3285.0476 3427.0178 671.2597 -39.1213 -1345.2233 0.0000 7780.2250 4839.8088 20419.6181 295.6425 15579.8092 20457.5638 294.9204 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: 4113.09, 0.0128007/step Wall: 4142.47, 0.0128925/step, 0.655371 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 319000 1800.2418 3276.3306 3431.9673 706.7489 -38.9841 -1363.8901 0.0000 7771.6946 4858.5947 20442.7038 296.7900 15584.1091 20484.0173 296.9077 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 1816.5949 3317.7017 3408.4727 715.6756 -39.6791 -1372.4469 0.0000 7776.2047 4872.9671 20495.4908 297.6680 15622.5236 20535.2518 297.7663 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 1793.6669 3254.7850 3441.7067 725.6341 -38.7968 -1355.1404 0.0000 7778.3942 4815.1850 20415.4347 294.1383 15600.2497 20453.3164 296.9978 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 1823.5205 3317.5200 3480.4624 692.5678 -38.8263 -1397.6321 0.0000 7785.5638 4808.3482 20471.5242 293.7207 15663.1760 20514.2911 296.6350 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 1776.3668 3267.1132 3471.4861 717.9417 -40.0028 -1348.9820 0.0000 7786.5351 4848.2107 20478.6689 296.1557 15630.4581 20519.5728 298.6263 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 1837.0847 3268.8299 3438.6680 698.7794 -39.7789 -1389.4755 0.0000 7787.5132 4858.2809 20459.9017 296.7708 15601.6208 20499.0551 296.2646 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 1785.7399 3198.0302 3457.3126 713.2846 -39.3627 -1373.6246 0.0000 7787.9746 4893.0193 20422.3739 298.8929 15529.3547 20461.8982 295.9162 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 1838.1306 3314.7951 3448.6162 691.0577 -39.9713 -1366.0658 0.0000 7782.9938 4733.2892 20402.8456 289.1356 15669.5564 20441.7183 295.3503 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 1763.8563 3319.0496 3452.8115 698.1344 -39.2113 -1334.2082 0.0000 7774.2614 4818.9812 20453.6749 294.3702 15634.6937 20496.3702 295.2054 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 1843.1974 3385.5489 3405.3683 694.2065 -39.0812 -1389.5859 0.0000 7782.3408 4838.9757 20520.9705 295.5916 15681.9948 20560.0301 297.4105 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: 4125.89, 0.0127942/step Wall: 4155.36, 0.0128862/step, 0.65147 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320000 1829.3385 3231.5138 3417.7884 683.1110 -39.4721 -1305.6637 0.0000 7772.9801 4931.7107 20521.3067 301.2563 15589.5960 20559.4962 298.8856 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 1772.4897 3319.4965 3403.8151 696.4433 -39.3697 -1318.5585 0.0000 7770.4053 4907.9202 20512.6419 299.8031 15604.7217 20554.2982 299.0490 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 1814.6607 3348.3562 3392.8663 711.0164 -38.9290 -1346.2807 0.0000 7778.2180 4917.7787 20577.6866 300.4053 15659.9078 20615.8384 298.8909 LDB: ============= START OF LOAD BALANCING ============== 4159.3 LDB: ============== END OF LOAD BALANCING =============== 4159.3 LDB: =============== DONE WITH MIGRATION ================ 4159.3 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 1820.3728 3309.0584 3415.7690 710.9827 -39.0697 -1335.6878 0.0000 7783.6085 4914.0680 20579.1019 300.1786 15665.0340 20622.1123 299.7572 LDB: ============= START OF LOAD BALANCING ============== 4160.61 LDB: ============== END OF LOAD BALANCING =============== 4160.61 LDB: =============== DONE WITH MIGRATION ================ 4160.61 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 1843.8059 3355.0029 3398.4411 677.0172 -39.2578 -1365.0470 0.0000 7787.3726 4880.9195 20538.2543 298.1537 15657.3348 20579.3599 299.4440 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 1862.6827 3276.4916 3428.3718 695.4810 -38.7697 -1354.5086 0.0000 7791.4499 4849.9007 20511.0993 296.2589 15661.1986 20549.9115 298.7765 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 1834.8123 3255.2543 3408.4833 727.9892 -38.0817 -1387.6025 0.0000 7790.8277 4907.5830 20499.2657 299.7825 15591.6827 20539.3515 297.3590 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 1805.1554 3276.0743 3387.0804 701.5308 -39.0654 -1349.3995 0.0000 7777.4584 4917.0024 20475.8369 300.3579 15558.8345 20514.1013 298.0014 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 1784.9111 3315.0635 3425.3644 731.1088 -39.9376 -1346.2051 0.0000 7771.8542 4814.1650 20456.3244 294.0760 15642.1593 20495.3832 296.2551 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 1799.1355 3339.5739 3401.7797 702.6199 -39.6488 -1310.5040 0.0000 7775.1782 4849.1132 20517.2476 296.2108 15668.1344 20557.2524 296.0923 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: 4138.68, 0.0127927/step Wall: 4168.25, 0.0128865/step, 0.647903 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 321000 1772.2807 3323.6317 3441.1968 695.7009 -38.5549 -1335.4060 0.0000 7781.3875 4944.5000 20584.7366 302.0376 15640.2366 20626.9241 298.6458 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 1853.8796 3321.3919 3409.8058 668.7311 -38.8433 -1332.6973 0.0000 7775.3283 4890.4728 20548.0689 298.7373 15657.5961 20584.5924 300.3402 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 1825.6965 3353.7712 3399.9729 697.3942 -40.3736 -1317.2203 0.0000 7776.1438 4801.0641 20496.4489 293.2757 15695.3848 20533.5749 298.5285 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 1803.9243 3315.7639 3440.4904 723.8926 -39.4792 -1348.5330 0.0000 7774.1208 4771.1524 20441.3321 291.4485 15670.1797 20480.8928 296.7328 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 1806.5959 3242.3107 3411.6088 689.7743 -39.4327 -1309.9391 0.0000 7772.9277 4871.9010 20445.7466 297.6028 15573.8456 20487.2537 295.7234 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 1823.8834 3228.0046 3371.0173 737.5667 -38.5928 -1327.6747 0.0000 7771.5633 4928.8254 20494.5931 301.0801 15565.7677 20536.6944 296.7591 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 1811.5184 3300.6289 3451.9233 691.2633 -38.2271 -1320.6959 0.0000 7765.4918 4827.4841 20489.3868 294.8896 15661.9027 20524.1921 298.2053 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 1760.8148 3309.1436 3399.8990 710.2107 -38.5928 -1330.8587 0.0000 7762.7470 4905.2424 20478.6060 299.6395 15573.3636 20520.5606 297.4904 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 1761.7521 3236.3079 3427.4710 705.2921 -38.5292 -1326.4465 0.0000 7766.0705 4886.7135 20418.6314 298.5077 15531.9179 20458.8721 297.0297 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 1820.9216 3284.0247 3468.5032 696.8438 -38.2340 -1391.5121 0.0000 7775.6459 4849.5193 20465.7123 296.2356 15616.1930 20502.9259 297.9378 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: 4151.47, 0.0127862/step Wall: 4181.12, 0.0128772/step, 0.643862 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 322000 1790.2599 3229.2327 3439.8345 714.6439 -39.2021 -1312.8915 0.0000 7772.6647 4836.1017 20430.6438 295.4160 15594.5421 20468.3192 296.8850 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 1805.3598 3375.1584 3368.7141 696.1992 -39.0332 -1326.4130 0.0000 7777.7256 4849.0841 20506.7949 296.2090 15657.7108 20547.7431 297.4009 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 1813.5051 3320.7094 3415.5510 688.6229 -38.5332 -1357.4029 0.0000 7784.6897 4867.8567 20494.9987 297.3558 15627.1420 20538.2553 299.2621 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 1859.4485 3341.8566 3395.8582 696.1450 -38.8806 -1402.7012 0.0000 7785.6536 4834.0271 20471.4071 295.2893 15637.3800 20509.9210 297.9488 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 1787.8118 3254.9019 3390.2023 684.5575 -38.6572 -1307.5222 0.0000 7779.6298 4857.9932 20408.9170 296.7533 15550.9238 20449.1226 296.1840 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 1801.1149 3315.9952 3418.9026 714.6803 -38.5204 -1369.3825 0.0000 7782.8347 4824.6585 20450.2834 294.7170 15625.6249 20490.0721 294.8558 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 1818.8103 3349.9785 3383.6647 701.6631 -37.0149 -1342.7876 0.0000 7781.8113 4778.6707 20434.7961 291.9078 15656.1254 20474.8294 295.9064 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 1778.1929 3301.2510 3385.1031 716.4396 -38.7139 -1330.2845 0.0000 7781.3481 4792.6374 20385.9737 292.7610 15593.3364 20420.5630 295.2411 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 1790.0035 3299.0813 3399.8277 674.5160 -38.3220 -1341.4796 0.0000 7784.7547 4908.3737 20476.7553 299.8308 15568.3816 20520.0475 295.1002 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 1821.0117 3292.4716 3384.8996 715.0879 -38.0718 -1329.5084 0.0000 7787.5425 4853.8998 20487.3329 296.5032 15633.4331 20527.1543 298.3047 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: 4164.23, 0.0127683/step Wall: 4193.99, 0.0128622/step, 0.639539 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 323000 1868.5434 3316.0965 3402.3707 720.9322 -39.5113 -1367.9029 0.0000 7790.3578 4817.1814 20508.0678 294.2602 15690.8864 20550.8118 298.5739 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 1816.7386 3286.6343 3412.6046 722.4590 -38.8693 -1330.8291 0.0000 7790.2966 4930.5894 20589.6242 301.1878 15659.0348 20628.1186 299.6963 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 1780.6887 3333.3965 3388.8839 700.7314 -39.2820 -1324.1445 0.0000 7789.7414 4864.3966 20494.4120 297.1444 15630.0155 20537.4730 300.9155 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 1828.5891 3289.5260 3414.4836 695.1064 -38.9715 -1370.2219 0.0000 7790.0003 4916.6999 20525.2120 300.3394 15608.5121 20563.8034 299.0263 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 1814.6617 3206.4709 3419.0164 704.5082 -39.0511 -1326.3147 0.0000 7781.6287 4946.2607 20507.1811 302.1451 15560.9203 20547.1182 300.6894 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 1799.0907 3326.0740 3377.6677 707.5606 -39.3086 -1337.7578 0.0000 7777.9846 4883.2837 20494.5950 298.2981 15611.3113 20535.2587 298.3652 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 1828.5695 3244.0984 3410.4410 708.2711 -39.3136 -1341.8523 0.0000 7779.0487 4841.7801 20431.0429 295.7629 15589.2628 20467.4343 297.7117 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 1793.9429 3278.9809 3443.3918 676.8160 -39.3445 -1374.8692 0.0000 7782.1800 4825.6465 20386.7443 294.7773 15561.0978 20430.4546 296.0170 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 1764.9861 3244.7924 3449.5332 701.0260 -38.4530 -1315.1588 0.0000 7774.9105 4847.7938 20429.4303 296.1302 15581.6365 20469.1773 295.4321 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 1786.9856 3260.6181 3387.2595 721.8895 -37.9167 -1348.3739 0.0000 7784.2081 4869.9777 20424.6480 297.4853 15554.6703 20464.6977 295.4188 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: 4177.01, 0.0127718/step Wall: 4206.85, 0.0128664/step, 0.63617 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 324000 1799.1660 3236.5965 3404.2187 683.5164 -38.6339 -1298.3454 0.0000 7785.9708 4937.4927 20509.9819 301.6095 15572.4892 20550.7963 298.5377 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 1827.6602 3338.4505 3424.5677 693.7831 -39.8445 -1344.7562 0.0000 7792.7252 4951.6227 20644.2089 302.4727 15692.5861 20684.8382 300.6746 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 1840.3135 3356.5084 3431.6149 699.8055 -38.4598 -1347.0056 0.0000 7797.7306 4887.3180 20627.8254 298.5446 15740.5074 20667.0166 302.1277 LDB: ============= START OF LOAD BALANCING ============== 4210.79 LDB: ============== END OF LOAD BALANCING =============== 4210.79 LDB: =============== DONE WITH MIGRATION ================ 4210.79 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 1806.1787 3358.6241 3465.5527 698.6133 -39.1043 -1341.2802 0.0000 7797.3999 4947.9638 20693.9479 302.2492 15745.9841 20735.5957 302.1774 LDB: ============= START OF LOAD BALANCING ============== 4212.1 LDB: ============== END OF LOAD BALANCING =============== 4212.1 LDB: =============== DONE WITH MIGRATION ================ 4212.1 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 1811.4488 3341.3217 3414.6165 718.6093 -39.9708 -1337.8278 0.0000 7797.7146 4903.3039 20609.2161 299.5211 15705.9122 20651.3023 302.0954 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 1831.1871 3274.7304 3419.9617 714.2687 -39.9741 -1348.3191 0.0000 7789.6904 4932.6508 20574.1958 301.3138 15641.5450 20616.6016 302.0180 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 1828.1471 3317.0349 3446.0511 701.7653 -39.4299 -1375.8499 0.0000 7787.2021 4879.9606 20544.8814 298.0952 15664.9209 20582.2232 299.6564 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 1830.4684 3237.6035 3423.0313 710.5443 -38.5247 -1344.1113 0.0000 7794.3501 4919.7505 20533.1121 300.5257 15613.3616 20572.3957 299.3721 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 1807.9669 3351.4293 3398.6057 690.9009 -39.0452 -1371.1523 0.0000 7794.9556 4978.3463 20612.0072 304.1051 15633.6609 20652.6477 299.6185 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 1827.1038 3312.9646 3429.2329 700.5444 -39.3507 -1338.5055 0.0000 7793.0571 4876.6257 20561.6723 297.8914 15685.0466 20605.1026 300.8628 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: 4189.82, 0.0128104/step Wall: 4219.76, 0.0129041/step, 0.63445 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 325000 1814.5298 3363.9314 3414.4403 664.2759 -38.8422 -1372.3037 0.0000 7787.8627 4926.3588 20560.2530 300.9294 15633.8942 20596.7779 299.9292 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 1825.7580 3259.0192 3407.4232 699.1023 -38.9683 -1350.3120 0.0000 7779.1737 4914.1156 20495.3116 300.1815 15581.1960 20536.0321 299.3481 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 1789.0146 3284.7084 3469.5946 703.9886 -38.3384 -1354.8812 0.0000 7775.7281 4910.6865 20540.5012 299.9721 15629.8147 20580.3235 298.4723 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 1813.9450 3230.7299 3409.3419 734.1348 -38.7468 -1371.0855 0.0000 7779.1368 5009.5638 20567.0199 306.0120 15557.4560 20605.3616 299.9669 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 1884.0064 3388.5292 3402.0906 678.3861 -39.2374 -1343.7816 0.0000 7774.8134 4943.5086 20688.3154 301.9770 15744.8068 20732.8993 301.5233 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 1851.8123 3372.3084 3432.7601 686.2941 -39.6894 -1359.0149 0.0000 7777.8930 5014.7675 20737.1309 306.3299 15722.3635 20782.5385 303.8092 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 1827.5012 3328.8653 3443.7445 701.1509 -39.7421 -1297.3923 0.0000 7782.1245 4998.5469 20744.7988 305.3391 15746.2519 20784.5981 306.0943 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 1877.2677 3358.8542 3429.7945 694.5073 -38.5659 -1353.1920 0.0000 7791.0943 4910.5492 20670.3093 299.9637 15759.7601 20708.3800 305.2620 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 1849.0090 3288.8454 3445.4963 724.0649 -39.6272 -1365.5879 0.0000 7797.5168 4966.6090 20666.3264 303.3881 15699.7174 20706.1613 303.6230 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 1828.0662 3279.5823 3417.3691 694.4915 -39.0725 -1328.8033 0.0000 7793.1283 4922.8620 20567.6236 300.7158 15644.7616 20609.5705 302.2950 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: 4202.6, 0.0127878/step Wall: 4232.64, 0.01288/step, 0.629689 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 326000 1841.2573 3344.0223 3427.1086 701.4463 -40.4679 -1321.5035 0.0000 7787.3109 4884.6483 20623.8223 298.3815 15739.1740 20660.4430 300.9694 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 1766.5568 3324.3314 3428.0324 708.2211 -40.1971 -1341.3986 0.0000 7788.7669 4938.5343 20572.8472 301.6732 15634.3129 20614.7208 301.7685 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 1836.7829 3237.2784 3441.0347 685.8477 -40.2450 -1301.8361 0.0000 7782.7406 4964.5693 20606.1726 303.2635 15641.6033 20648.6697 299.7619 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 1855.4887 3287.1346 3438.6566 713.5042 -39.8441 -1359.9582 0.0000 7778.8901 4944.0739 20617.9458 302.0115 15673.8719 20664.8545 300.8458 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 1781.3852 3333.3690 3447.2110 692.9461 -40.1047 -1317.4705 0.0000 7780.9251 4920.2483 20598.5095 300.5561 15678.2612 20642.2175 303.3005 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 1829.8689 3396.5986 3458.8857 660.5734 -40.0138 -1349.1538 0.0000 7789.0828 4857.8391 20603.6809 296.7438 15745.8419 20647.5105 301.0211 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 1833.1158 3300.3093 3419.0603 690.1858 -40.0290 -1369.8435 0.0000 7796.9026 4991.0999 20620.8011 304.8842 15629.7012 20664.4123 300.6261 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 1876.9669 3326.8326 3397.2508 720.7159 -40.1189 -1389.1057 0.0000 7794.2026 4940.2908 20627.0349 301.7805 15686.7441 20665.7965 302.0468 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 1852.4632 3356.5427 3457.7642 715.7593 -40.1247 -1360.3349 0.0000 7785.6483 4870.2595 20637.9775 297.5026 15767.7180 20676.8465 302.2430 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 1832.9049 3267.9169 3431.0550 698.3480 -39.9593 -1359.7388 0.0000 7775.2791 4936.2827 20542.0885 301.5356 15605.8058 20577.7265 302.1180 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: 4215.4, 0.0128001/step Wall: 4245.53, 0.0128932/step, 0.626754 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 327000 1809.2758 3304.4820 3452.8121 719.5420 -39.5531 -1340.5806 0.0000 7775.6586 4837.4086 20519.0454 295.4958 15681.6368 20561.2903 297.3001 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 1774.9249 3319.6697 3415.4960 719.6601 -38.5840 -1361.5847 0.0000 7778.3378 4921.4707 20529.3904 300.6308 15607.9197 20570.3915 298.8496 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 1801.8085 3345.3923 3421.8995 717.2489 -38.9202 -1374.7049 0.0000 7787.7363 4852.2262 20512.6865 296.4010 15660.4604 20552.8028 298.9013 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 1782.1691 3317.6126 3458.6489 700.1955 -38.3530 -1328.0480 0.0000 7781.4452 4835.5072 20509.1775 295.3797 15673.6703 20546.0777 299.1663 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 1813.4381 3272.2024 3396.0544 722.8969 -38.6682 -1378.2415 0.0000 7778.8972 4945.0281 20511.6075 302.0698 15566.5794 20553.5484 298.7853 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 1775.5527 3294.2769 3432.6725 703.4791 -37.9211 -1331.5289 0.0000 7773.7263 4934.8161 20545.0736 301.4460 15610.2575 20580.7826 298.8638 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 1766.6578 3311.8960 3418.9671 750.7968 -39.0700 -1356.5478 0.0000 7767.9402 4888.6214 20509.2616 298.6242 15620.6402 20551.6793 298.8977 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 1854.3130 3279.8854 3425.8348 707.7478 -40.2594 -1340.9463 0.0000 7776.3851 4871.0971 20534.0575 297.5537 15662.9604 20572.2906 298.2236 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 1885.5564 3306.3492 3399.1026 704.0751 -39.6976 -1368.5644 0.0000 7786.1684 4900.7121 20573.7017 299.3628 15672.9897 20611.7719 300.2945 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 1857.7268 3294.7625 3426.0125 726.6911 -38.9686 -1321.8254 0.0000 7776.3034 4977.1347 20697.8369 304.0311 15720.7022 20734.8773 301.8789 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: 4228.19, 0.0127864/step Wall: 4258.41, 0.0128805/step, 0.622557 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 328000 1822.4831 3422.6037 3416.8445 672.2724 -38.7612 -1313.3839 0.0000 7774.9164 4869.2993 20626.2742 297.4439 15756.9749 20664.2814 302.2767 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 1824.2971 3334.0634 3445.0171 710.0394 -38.2371 -1305.2802 0.0000 7776.0818 4855.2797 20601.2613 296.5875 15745.9816 20638.6482 301.7998 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 1841.5987 3358.5497 3426.3095 692.3223 -38.9617 -1370.0013 0.0000 7778.8087 4941.0983 20629.7242 301.8298 15688.6259 20670.3035 300.5070 LDB: ============= START OF LOAD BALANCING ============== 4262.34 LDB: ============== END OF LOAD BALANCING =============== 4262.34 LDB: =============== DONE WITH MIGRATION ================ 4262.34 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 1796.3503 3252.8001 3421.7913 725.0070 -38.5412 -1336.8935 0.0000 7775.6256 4930.0676 20526.2072 301.1560 15596.1396 20567.2064 302.4016 LDB: ============= START OF LOAD BALANCING ============== 4263.65 LDB: ============== END OF LOAD BALANCING =============== 4263.65 LDB: =============== DONE WITH MIGRATION ================ 4263.65 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 1791.0793 3304.5794 3447.7322 691.4108 -39.1604 -1318.3491 0.0000 7771.4220 4916.0347 20564.7490 300.2988 15648.7142 20605.6724 299.2611 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 1848.3661 3296.7897 3448.3436 717.7288 -39.7340 -1378.8813 0.0000 7781.8489 4883.9269 20558.3888 298.3374 15674.4618 20599.2581 300.6966 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 1847.7588 3326.1547 3419.6663 708.3314 -39.8481 -1366.2906 0.0000 7778.4157 4878.8336 20553.0217 298.0263 15674.1881 20592.2725 298.4411 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 1824.4079 3311.6219 3422.0276 720.5339 -39.5669 -1344.5333 0.0000 7775.6903 4903.3731 20573.5545 299.5253 15670.1814 20610.0867 301.0404 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 1795.0895 3317.2627 3438.0925 687.1369 -39.7715 -1382.2335 0.0000 7776.9574 4969.1257 20561.6597 303.5419 15592.5340 20602.3907 299.8588 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 1827.0020 3378.2791 3412.1682 698.0814 -40.5825 -1357.2090 0.0000 7778.5127 4935.0574 20631.3092 301.4608 15696.2518 20669.4414 301.5835 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: 4240.98, 0.012786/step Wall: 4271.29, 0.0128788/step, 0.618899 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 329000 1795.3779 3293.8714 3422.2306 709.9325 -39.9091 -1325.8275 0.0000 7775.3510 4979.7713 20610.7980 304.1921 15631.0266 20653.5435 302.3759 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 1826.2144 3214.7463 3431.8267 726.8299 -38.4417 -1341.6229 0.0000 7775.3159 4963.6021 20558.4706 303.2044 15594.8685 20601.3244 301.4363 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 1785.7451 3337.0513 3456.2229 702.3963 -40.5339 -1345.7316 0.0000 7772.5101 4974.6436 20642.3038 303.8789 15667.6602 20687.7752 302.2154 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 1823.7225 3322.9295 3431.1390 704.1234 -39.8306 -1320.2007 0.0000 7775.0563 5010.3803 20707.3196 306.0619 15696.9393 20748.8077 304.5235 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 1764.1399 3260.0079 3449.8825 703.3807 -39.8513 -1295.6016 0.0000 7771.4362 4979.3329 20592.7273 304.1654 15613.3944 20635.5606 304.2259 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 1809.4384 3319.4100 3440.1925 724.4556 -39.8607 -1372.4610 0.0000 7777.0607 4941.7923 20600.0278 301.8722 15658.2355 20638.5358 301.7090 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 1875.4164 3321.8917 3429.6410 702.3628 -39.0108 -1387.2206 0.0000 7765.7126 4912.5978 20581.3908 300.0888 15668.7930 20620.4648 301.5335 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 1776.1613 3404.6444 3440.8780 673.9266 -38.3813 -1349.1092 0.0000 7767.7888 4873.8332 20549.7419 297.7209 15675.9087 20594.0115 299.8311 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 1871.0768 3280.0289 3425.2519 739.3109 -38.3556 -1343.8433 0.0000 7771.3979 4854.4458 20559.3132 296.5366 15704.8675 20597.1945 300.7400 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 1874.1458 3309.1759 3428.8400 725.9705 -39.2417 -1374.1353 0.0000 7770.4537 4807.7237 20502.9326 293.6825 15695.2088 20540.1319 300.7583 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: 4253.78, 0.0128023/step Wall: 4284.18, 0.0128936/step, 0.616028 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330000 1845.6492 3295.4059 3406.4940 715.9516 -37.3415 -1366.8420 0.0000 7770.1328 4889.5343 20518.9844 298.6800 15629.4500 20556.5229 298.4766 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 1797.7523 3344.0897 3439.5680 702.5198 -38.0194 -1305.0243 0.0000 7764.8679 4887.6156 20593.3695 298.5628 15705.7539 20629.5299 300.5071 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 1855.8428 3256.7920 3454.3625 710.3148 -38.7417 -1341.5653 0.0000 7773.4831 4947.8175 20618.3056 302.2402 15670.4881 20653.9104 301.3241 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 1790.7875 3312.0817 3440.4837 716.0858 -39.9141 -1350.4673 0.0000 7776.8009 4907.8003 20553.6585 299.7958 15645.8582 20594.8279 300.0860 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 1814.1926 3353.8494 3450.4351 712.7580 -40.0866 -1367.7137 0.0000 7774.9683 4913.6373 20612.0404 300.1523 15698.4030 20652.9276 299.7294 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 1795.3414 3301.5655 3438.8267 684.8274 -39.5290 -1311.6022 0.0000 7773.4181 4967.8036 20610.6514 303.4611 15642.8478 20652.4291 301.8169 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 1818.2363 3289.0154 3440.5293 723.0800 -39.5976 -1363.7904 0.0000 7765.8279 4947.6594 20580.9603 302.2306 15633.3009 20623.9677 301.0574 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 1818.3697 3335.1938 3456.0804 682.9249 -37.8669 -1364.6126 0.0000 7775.0080 4994.4760 20659.5734 305.0904 15665.0973 20701.2390 301.6514 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 1792.7466 3330.5762 3441.3791 702.9002 -37.9301 -1289.8912 0.0000 7771.0354 4956.6496 20667.4659 302.7797 15710.8163 20705.6555 302.1998 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 1799.7610 3352.5212 3423.8348 723.3901 -38.8770 -1301.8023 0.0000 7769.2395 4919.2729 20647.3402 300.4966 15728.0673 20683.9636 303.3590 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: 4266.57, 0.0127896/step Wall: 4297.06, 0.0128807/step, 0.611835 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 331000 1789.2103 3383.2400 3423.8920 730.3718 -38.1083 -1326.6274 0.0000 7770.4647 4837.9259 20570.3690 295.5274 15732.4432 20613.8269 300.8655 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 1786.7237 3366.4558 3418.8900 722.5945 -38.4850 -1329.3658 0.0000 7780.2142 4847.0136 20554.0411 296.0826 15707.0274 20598.5451 300.1436 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 1808.9858 3292.4791 3473.3706 703.1722 -38.3666 -1373.0675 0.0000 7783.5809 4888.5378 20538.6924 298.6191 15650.1546 20575.3951 299.8370 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 1774.2704 3255.2626 3421.8496 714.7506 -39.5459 -1328.7861 0.0000 7777.8228 4958.1789 20533.8030 302.8732 15575.6240 20574.6161 298.4691 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 1751.4579 3321.2152 3459.5823 710.3864 -38.0234 -1407.7651 0.0000 7779.9981 4904.7957 20481.6471 299.6122 15576.8514 20527.8855 296.7053 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 1785.7017 3342.9414 3435.3378 698.8065 -38.5401 -1412.2510 0.0000 7780.9333 4939.3626 20532.2922 301.7238 15592.9297 20574.4941 298.3966 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 1812.7688 3341.2601 3367.8649 683.7347 -38.6689 -1348.3717 0.0000 7777.9436 4908.6949 20505.2263 299.8504 15596.5314 20548.0144 299.1703 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 1771.4660 3281.2760 3401.4146 695.3040 -37.7009 -1336.2687 0.0000 7783.6864 4897.3665 20456.5439 299.1584 15559.1773 20498.4345 298.4923 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 1805.3790 3282.5710 3400.1411 661.4607 -37.6080 -1313.6028 0.0000 7779.3903 4816.2636 20393.9949 294.2042 15577.7313 20433.5893 295.8628 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 1796.2726 3315.4602 3397.9740 706.5202 -36.9088 -1410.4645 0.0000 7779.2899 4857.5453 20405.6890 296.7259 15548.1437 20445.9394 294.7764 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: 4279.37, 0.0128014/step Wall: 4309.96, 0.0128933/step, 0.608849 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 332000 1782.1605 3260.7035 3418.3335 727.7656 -36.7527 -1308.1381 0.0000 7767.9736 4923.7150 20535.7609 300.7679 15612.0459 20577.0840 298.2465 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 1757.9949 3357.3915 3447.7216 650.2684 -37.3101 -1366.6887 0.0000 7773.4997 5021.9086 20604.7858 306.7661 15582.8772 20649.5882 301.6162 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 1870.1867 3417.8988 3414.7540 689.6179 -37.1178 -1339.6884 0.0000 7775.1196 4829.4832 20620.2539 295.0117 15790.7708 20662.2796 302.7748 LDB: ============= START OF LOAD BALANCING ============== 4313.91 LDB: ============== END OF LOAD BALANCING =============== 4313.91 LDB: =============== DONE WITH MIGRATION ================ 4313.91 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 1778.0691 3308.8358 3453.1942 707.5103 -37.6950 -1339.6417 0.0000 7774.3772 4866.3386 20510.9885 297.2630 15644.6499 20553.2205 299.4967 LDB: ============= START OF LOAD BALANCING ============== 4315.22 LDB: ============== END OF LOAD BALANCING =============== 4315.22 LDB: =============== DONE WITH MIGRATION ================ 4315.22 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 1835.0283 3341.7202 3431.8831 732.3089 -37.9316 -1396.1127 0.0000 7780.0091 4876.5384 20563.4438 297.8861 15686.9054 20601.5794 300.0264 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 1812.5884 3378.8454 3451.3879 679.3784 -39.4912 -1382.4409 0.0000 7786.6552 4868.9130 20555.8363 297.4203 15686.9233 20596.9955 299.1469 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 1823.0823 3282.3880 3464.9375 692.7063 -38.3920 -1317.8471 0.0000 7776.4983 4866.3825 20549.7558 297.2657 15683.3733 20587.4246 299.9188 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 1845.9445 3210.7103 3431.8374 719.0837 -37.9072 -1377.1399 0.0000 7775.1850 4909.1105 20476.8244 299.8758 15567.7138 20518.4806 297.8426 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 1785.2697 3272.5336 3428.8464 720.6670 -37.7864 -1391.1671 0.0000 7762.3967 4881.7459 20422.5058 298.2042 15540.7599 20463.8883 299.8193 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 1795.2485 3258.1176 3410.0712 699.6873 -38.6117 -1358.2773 0.0000 7761.2379 4929.0665 20456.5401 301.0948 15527.4735 20494.2807 297.5265 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: 4292.2, 0.0128298/step Wall: 4322.88, 0.0129226/step, 0.606645 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 333000 1785.2222 3305.6711 3416.2700 668.9326 -38.8409 -1349.4400 0.0000 7772.5170 4875.1531 20435.4850 297.8015 15560.3319 20480.5007 297.8042 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 1823.1353 3235.1819 3438.4261 717.1908 -39.6069 -1388.4256 0.0000 7769.2656 4844.1220 20399.2893 295.9059 15555.1673 20443.1966 295.0952 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 1807.2736 3279.3205 3397.0846 701.8175 -39.1824 -1384.6627 0.0000 7769.7025 4847.3516 20378.7051 296.1032 15531.3536 20417.8221 295.4204 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 1805.5206 3238.8953 3461.8154 752.7196 -39.3827 -1368.6784 0.0000 7771.0967 4879.5640 20501.5505 298.0709 15621.9864 20545.9126 297.2419 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 1857.4870 3318.4651 3369.9335 717.7607 -40.2847 -1348.4428 0.0000 7776.4355 4853.1858 20504.5402 296.4596 15651.3544 20549.7705 298.3474 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 1862.4739 3265.8772 3420.8938 697.5777 -39.4366 -1345.6731 0.0000 7775.3197 4874.7195 20511.7521 297.7750 15637.0327 20550.5580 298.7473 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 1805.5811 3357.8759 3421.3722 691.8372 -39.1273 -1357.7353 0.0000 7783.8815 4834.1547 20497.8400 295.2971 15663.6853 20539.4417 298.4041 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 1786.3387 3344.5529 3417.5639 719.1623 -38.6334 -1337.0929 0.0000 7778.0356 4912.7898 20582.7169 300.1005 15669.9271 20619.6892 299.8640 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 1819.3602 3311.2429 3387.0227 705.9311 -37.4677 -1336.8076 0.0000 7776.7309 4846.1683 20472.1807 296.0309 15626.0125 20510.8122 298.1278 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 1809.7036 3283.9630 3389.1822 697.6944 -38.0701 -1356.5577 0.0000 7783.4835 4927.0994 20496.4982 300.9747 15569.3989 20539.9902 297.7592 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: 4305, 0.0127979/step Wall: 4335.77, 0.0128912/step, 0.601589 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 334000 1838.4986 3269.8413 3428.1450 672.5150 -37.5070 -1296.6135 0.0000 7777.5425 4925.4440 20577.8657 300.8735 15652.4218 20617.1746 298.3877 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 1844.8411 3276.8214 3431.1420 699.9129 -38.3486 -1382.6164 0.0000 7792.2077 4840.3548 20464.3148 295.6758 15623.9601 20505.8075 297.8358 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 1778.4776 3303.3841 3360.1555 706.6937 -37.5921 -1332.0557 0.0000 7784.5047 4817.2262 20380.7940 294.2630 15563.5678 20418.8747 295.6052 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 1763.6329 3266.3150 3412.3797 714.2278 -37.4462 -1346.5093 0.0000 7778.8520 4849.1700 20400.6219 296.2143 15551.4519 20442.5633 294.8367 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 1816.2739 3252.0104 3422.5310 757.2682 -37.4841 -1362.3165 0.0000 7789.8005 4766.4634 20404.5468 291.1621 15638.0834 20444.1930 295.2756 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 1787.0342 3251.3210 3417.3647 687.6165 -38.6486 -1354.8580 0.0000 7785.0753 4940.9233 20475.8284 301.8191 15534.9051 20513.2599 297.7505 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 1782.8569 3301.1472 3420.5174 682.7349 -38.3464 -1354.9052 0.0000 7785.0684 4904.9356 20484.0089 299.6208 15579.0733 20530.0608 298.1975 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 1813.9185 3221.3459 3390.7764 729.3954 -38.6862 -1334.3730 0.0000 7778.4027 4941.4411 20502.2207 301.8507 15560.7796 20540.4152 298.3204 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 1867.4531 3293.3625 3365.0013 684.8705 -39.6998 -1340.9019 0.0000 7779.1756 4915.5633 20524.8245 300.2700 15609.2612 20573.0061 299.1781 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 1813.3600 3260.6037 3426.2888 741.4710 -39.5823 -1322.6096 0.0000 7773.4244 4880.3173 20533.2733 298.1169 15652.9560 20575.4196 299.8311 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: 4317.79, 0.0127969/step Wall: 4348.67, 0.0128994/step, 0.598389 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 335000 1787.8766 3323.6254 3404.7268 706.7506 -38.9639 -1327.6297 0.0000 7773.1423 4881.7217 20511.2497 298.2027 15629.5280 20549.5924 299.6220 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 1804.5857 3326.7856 3418.6564 700.8268 -38.8010 -1370.5014 0.0000 7779.7738 4905.7620 20527.0880 299.6712 15621.3260 20573.7378 299.2896 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 1826.5977 3331.6449 3435.7201 666.4103 -39.0735 -1357.9366 0.0000 7792.4570 4872.4596 20528.2794 297.6370 15655.8198 20566.7483 299.2770 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 1811.8658 3265.7067 3404.4464 701.8415 -38.1410 -1335.1499 0.0000 7786.8163 4860.5100 20457.8957 296.9070 15597.3858 20500.8480 297.7111 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 1818.3247 3266.6768 3392.4747 710.3011 -38.3543 -1345.2639 0.0000 7778.5883 4885.7972 20468.5446 298.4517 15582.7474 20511.9013 298.0815 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 1799.5094 3274.5489 3429.4455 706.8139 -38.6839 -1296.2542 0.0000 7774.9341 4884.0771 20534.3908 298.3466 15650.3137 20574.1656 297.7892 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 1862.8420 3303.6444 3424.9773 694.2803 -38.9227 -1373.7760 0.0000 7782.8947 4883.7538 20539.6938 298.3269 15655.9400 20575.6960 299.1994 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 1800.4184 3283.7629 3406.0710 689.9490 -38.2917 -1307.3667 0.0000 7777.1252 4852.1152 20463.7833 296.3942 15611.6681 20504.9923 297.7725 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 1791.7612 3226.9555 3433.5417 696.4890 -38.8369 -1351.9237 0.0000 7780.7405 4896.7258 20435.4532 299.1193 15538.7274 20481.6871 295.9971 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 1814.1446 3288.2182 3419.5924 672.2901 -36.9215 -1336.1514 0.0000 7779.5817 4871.2383 20471.9923 297.5623 15600.7540 20511.1157 296.8841 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: 4330.58, 0.0127874/step Wall: 4361.55, 0.0128796/step, 0.593891 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 336000 1807.7217 3235.3734 3414.5209 702.9658 -37.0582 -1372.3841 0.0000 7776.9006 4897.3453 20425.3854 299.1571 15528.0402 20464.6760 296.6553 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 1847.4804 3240.3871 3416.8542 725.4791 -36.4315 -1324.5693 0.0000 7769.6517 4859.9420 20498.7937 296.8723 15638.8517 20540.3109 297.8745 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 1855.2432 3312.3897 3423.7993 650.9768 -37.7829 -1348.9306 0.0000 7771.5533 4835.8457 20463.0943 295.4004 15627.2487 20498.6490 297.4960 LDB: ============= START OF LOAD BALANCING ============== 4365.49 LDB: ============== END OF LOAD BALANCING =============== 4365.49 LDB: =============== DONE WITH MIGRATION ================ 4365.49 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 1856.1777 3291.9321 3403.9203 722.6859 -37.5707 -1358.5315 0.0000 7773.7946 4862.0905 20514.4990 297.0035 15652.4085 20550.1636 298.6479 LDB: ============= START OF LOAD BALANCING ============== 4366.8 LDB: ============== END OF LOAD BALANCING =============== 4366.8 LDB: =============== DONE WITH MIGRATION ================ 4366.8 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 1784.0791 3271.9055 3428.3927 730.5388 -36.4385 -1307.9838 0.0000 7772.5845 4896.3050 20539.3834 299.0936 15643.0784 20580.8732 297.5370 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 1809.6412 3275.9811 3390.4365 706.3020 -37.6063 -1362.1381 0.0000 7774.7263 5001.7139 20559.0566 305.5325 15557.3427 20596.2810 300.3414 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 1773.3059 3361.4548 3409.0553 712.8369 -38.5627 -1349.6162 0.0000 7772.7533 4891.2555 20532.4829 298.7851 15641.2274 20572.7488 299.9772 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 1815.2135 3314.4744 3388.7196 693.1538 -38.5960 -1344.3368 0.0000 7770.2474 4890.2711 20489.1469 298.7250 15598.8759 20523.8360 299.1082 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 1839.0822 3275.5028 3436.9915 677.3668 -38.6442 -1335.5848 0.0000 7773.3166 4892.6625 20520.6933 298.8711 15628.0309 20559.6992 298.8365 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 1779.6971 3239.0989 3407.7723 745.4650 -37.5465 -1372.4230 0.0000 7774.8242 4930.2426 20467.1306 301.1667 15536.8880 20503.3831 298.7088 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: 4343.41, 0.012825/step Wall: 4374.47, 0.012917/step, 0.592028 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 337000 1781.9145 3294.8169 3420.6920 701.4723 -37.4774 -1365.5879 0.0000 7780.9770 4869.2212 20446.0286 297.4391 15576.8074 20484.8895 297.7776 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 1801.1922 3304.4598 3440.3213 696.7992 -37.8709 -1342.1482 0.0000 7784.5895 4816.6445 20463.9873 294.2275 15647.3429 20500.8011 296.1715 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 1771.5015 3297.7724 3415.0500 704.0219 -37.9008 -1334.1677 0.0000 7791.6197 4865.7619 20473.6589 297.2278 15607.8970 20514.2019 295.8279 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 1849.4459 3312.8190 3426.6669 709.8015 -36.9718 -1361.3933 0.0000 7794.3251 4773.8192 20468.5126 291.6114 15694.6935 20505.7136 296.3614 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 1764.9889 3263.6235 3420.5282 713.1430 -37.5852 -1316.3896 0.0000 7782.7230 4880.2032 20471.2350 298.1100 15591.0318 20510.5323 298.5996 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 1758.9702 3320.9740 3407.9842 693.6932 -38.0021 -1329.8807 0.0000 7785.1874 4909.2727 20508.1988 299.8857 15598.9262 20545.7749 298.6772 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 1788.2636 3242.7803 3451.2530 712.5644 -37.5960 -1336.4018 0.0000 7782.5215 4824.2232 20427.6081 294.6904 15603.3849 20463.3871 297.4866 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 1835.4072 3264.4868 3397.1907 723.6624 -36.8922 -1330.9627 0.0000 7783.2598 4793.9125 20430.0646 292.8389 15636.1520 20469.4536 296.4558 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 1821.2518 3281.4397 3445.0808 716.7670 -37.2340 -1351.4397 0.0000 7780.9248 4756.9008 20413.6912 290.5780 15656.7904 20449.5213 295.1192 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 1779.3691 3336.9501 3407.2146 711.0487 -36.9708 -1303.7531 0.0000 7775.8232 4868.8595 20538.5413 297.4170 15669.6818 20578.2044 296.0886 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: 4356.2, 0.012789/step Wall: 4387.35, 0.0128795/step, 0.586731 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 338000 1818.1932 3246.2657 3428.4001 728.1563 -37.5687 -1305.0949 0.0000 7778.6149 4876.6996 20533.6662 297.8960 15656.9665 20574.8284 299.0269 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 1800.9127 3306.5804 3392.4849 712.6073 -37.7176 -1322.9255 0.0000 7776.2726 4941.6504 20569.8652 301.8635 15628.2147 20611.4818 300.2474 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 1763.7880 3407.2854 3412.3756 671.1913 -38.5494 -1319.0169 0.0000 7779.1665 4871.7652 20548.0058 297.5945 15676.2406 20588.2530 298.8879 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 1778.2664 3272.8010 3390.4017 685.9004 -39.2021 -1352.9629 0.0000 7789.3872 4958.5683 20483.1599 302.8969 15524.5916 20520.3421 297.7325 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 1817.4174 3287.6065 3409.5756 712.3728 -38.9641 -1351.7600 0.0000 7788.8605 4848.0142 20473.1229 296.1437 15625.1087 20509.7051 297.7867 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 1800.4889 3297.7528 3406.7055 686.8605 -38.6462 -1339.3639 0.0000 7788.2538 4809.9548 20412.0061 293.8188 15602.0514 20454.4952 296.7023 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 1755.3929 3332.9842 3429.9369 662.9156 -38.5357 -1355.1253 0.0000 7796.3940 4891.6497 20475.6123 298.8092 15583.9625 20518.5906 295.6977 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 1808.8516 3286.0838 3403.9392 702.1350 -38.1291 -1342.3884 0.0000 7802.1100 4905.6836 20528.2857 299.6665 15622.6021 20569.7394 297.1158 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 1785.2942 3322.2305 3418.1704 716.1403 -37.8228 -1345.1227 0.0000 7804.7942 4844.5951 20508.2791 295.9348 15663.6840 20547.2413 297.4419 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 1854.4243 3255.5726 3413.2900 692.6440 -37.8222 -1333.0046 0.0000 7798.2879 4831.6871 20475.0790 295.1463 15643.3919 20512.7163 296.7234 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: 4368.98, 0.0127855/step Wall: 4400.22, 0.0128764/step, 0.583016 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 339000 1816.8571 3253.0454 3402.3119 724.3257 -37.8364 -1395.9765 0.0000 7798.0161 4855.2862 20416.0294 296.5879 15560.7432 20454.3854 296.4992 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 1793.3674 3294.3435 3445.1881 674.2274 -37.3315 -1321.0624 0.0000 7790.1788 4793.7311 20432.6425 292.8278 15638.9113 20473.4579 295.9639 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 1796.7116 3271.2153 3392.5426 735.2821 -38.7357 -1357.8012 0.0000 7793.1504 4864.1186 20456.4838 297.1274 15592.3652 20493.8182 296.6236 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 1746.4691 3331.9457 3426.6300 722.4422 -39.4856 -1349.6028 0.0000 7793.7411 4831.5120 20463.6517 295.1356 15632.1397 20501.2698 296.9086 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 1829.3791 3210.8514 3414.0063 699.4624 -38.6898 -1319.9101 0.0000 7800.8397 4898.2482 20494.1873 299.2123 15595.9391 20531.7171 295.8766 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 1815.5156 3279.3540 3435.7534 679.2879 -37.7861 -1338.6004 0.0000 7802.6494 4883.2167 20519.3904 298.2941 15636.1738 20559.5821 297.4953 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 1824.3018 3277.7485 3452.2932 722.7691 -37.1453 -1352.4252 0.0000 7798.2899 4897.9273 20583.7594 299.1927 15685.8321 20623.0895 299.6844 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 1809.8178 3321.6807 3405.5648 716.5439 -38.0161 -1369.0760 0.0000 7792.5748 4839.1718 20478.2616 295.6035 15639.0898 20518.9192 299.0307 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 1752.7709 3233.0909 3450.3020 707.8084 -38.4039 -1345.2865 0.0000 7783.4066 4958.1764 20501.8648 302.8730 15543.6884 20546.1120 298.2836 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 1786.5405 3278.2595 3396.0949 690.4961 -38.0588 -1374.8448 0.0000 7785.8821 4906.7839 20431.1535 299.7337 15524.3695 20470.6006 298.4495 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: 4381.79, 0.0128046/step Wall: 4413.12, 0.0128954/step, 0.580294 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340000 1783.1465 3335.1738 3377.9882 684.0786 -38.1106 -1344.8778 0.0000 7786.9691 4824.2473 20408.6152 294.6919 15584.3679 20451.5006 296.1304 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 1773.1489 3279.7802 3390.8319 691.6788 -38.4994 -1312.7619 0.0000 7782.7864 4829.8323 20396.7973 295.0330 15566.9650 20435.3711 295.4663 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 1784.5970 3334.7050 3389.3081 693.4458 -38.7895 -1340.4399 0.0000 7788.9060 4839.5735 20451.3060 295.6281 15611.7326 20489.6379 296.7913 LDB: ============= START OF LOAD BALANCING ============== 4417.07 LDB: ============== END OF LOAD BALANCING =============== 4417.07 LDB: =============== DONE WITH MIGRATION ================ 4417.07 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 1763.3957 3340.8280 3393.1008 720.6497 -39.8779 -1358.8725 0.0000 7776.9260 4870.9663 20467.1161 297.5457 15596.1498 20506.8260 297.5703 LDB: ============= START OF LOAD BALANCING ============== 4418.37 LDB: ============== END OF LOAD BALANCING =============== 4418.38 LDB: =============== DONE WITH MIGRATION ================ 4418.38 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 1798.0886 3333.7224 3387.1083 691.7154 -40.4047 -1337.3280 0.0000 7777.8697 4902.4660 20513.2377 299.4699 15610.7717 20551.1945 298.1826 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 1802.7464 3312.2478 3441.1080 695.3341 -40.7162 -1312.8409 0.0000 7779.9276 4887.3430 20565.1497 298.5461 15677.8068 20607.4087 298.6717 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 1859.5917 3320.9931 3398.6364 699.6333 -39.9728 -1334.8144 0.0000 7788.5583 4888.6519 20581.2775 298.6261 15692.6256 20620.1527 300.4805 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 1780.5367 3283.1575 3425.6158 708.3746 -40.6047 -1338.5240 0.0000 7790.0721 4924.3875 20533.0155 300.8090 15608.6280 20573.0954 300.3272 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 1816.9642 3277.0933 3411.3191 704.2551 -39.2776 -1326.1296 0.0000 7788.7373 4928.2139 20561.1757 301.0427 15632.9618 20596.9695 300.6954 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 1800.8753 3327.9975 3447.0361 716.8669 -38.0753 -1354.3462 0.0000 7777.1147 4846.5857 20524.0546 296.0564 15677.4690 20560.6152 298.8581 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: 4394.61, 0.0128193/step Wall: 4426.03, 0.0129107/step, 0.577394 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 341000 1772.4250 3296.6858 3401.2146 701.5491 -38.6112 -1357.6792 0.0000 7778.7637 4885.6689 20440.0167 298.4439 15554.3478 20483.3108 296.7329 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 1861.6540 3310.2583 3395.0584 709.2885 -39.8639 -1359.1475 0.0000 7779.8555 4850.0654 20507.1686 296.2690 15657.1031 20540.7394 297.1433 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 1790.0432 3296.5903 3411.0525 712.3522 -39.9318 -1364.2944 0.0000 7782.5429 4962.8871 20551.2421 303.1608 15588.3549 20591.4288 298.9332 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 1782.3809 3265.4575 3438.0598 693.7357 -39.9498 -1283.1851 0.0000 7777.4639 4871.8291 20505.7920 297.5984 15633.9629 20547.7067 298.3385 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 1776.8027 3325.0565 3392.3065 683.5650 -38.1914 -1356.3871 0.0000 7781.3364 4942.5975 20507.0861 301.9214 15564.4886 20549.6670 298.0394 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 1768.3649 3247.4644 3411.1456 708.1056 -39.3330 -1329.9082 0.0000 7775.0104 4969.8723 20510.7219 303.5875 15540.8497 20548.5225 297.6564 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 1788.7480 3297.2042 3395.1914 673.1550 -39.2767 -1315.7225 0.0000 7782.3928 4928.5420 20510.2343 301.0628 15581.6923 20555.0593 298.8176 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 1829.9313 3277.0320 3418.4957 718.7204 -40.4306 -1386.5540 0.0000 7786.8101 4878.9495 20482.9546 298.0334 15604.0050 20523.7755 297.9189 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 1826.2052 3276.7130 3395.5002 719.1342 -39.3922 -1342.3559 0.0000 7780.0759 4839.1951 20455.0755 295.6050 15615.8804 20494.8153 297.4458 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 1823.2838 3316.8473 3421.7880 701.5808 -38.1330 -1357.0256 0.0000 7782.5363 4830.2917 20481.1692 295.0611 15650.8775 20520.8434 297.8001 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: 4407.42, 0.0128173/step Wall: 4438.94, 0.0129078/step, 0.573682 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 342000 1791.0434 3264.9626 3435.7808 728.4662 -38.1581 -1319.2536 0.0000 7784.9572 4919.0358 20566.8343 300.4821 15647.7985 20608.1642 297.6967 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 1870.0327 3327.9720 3419.7084 670.1876 -36.7259 -1345.1495 0.0000 7795.0292 4923.7570 20624.8115 300.7705 15701.0545 20661.2111 300.2852 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 1814.9403 3343.9507 3395.2162 703.2805 -36.3755 -1349.1622 0.0000 7797.7301 4879.4361 20549.0163 298.0631 15669.5801 20587.0645 301.3325 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 1760.5762 3303.1027 3419.2237 718.9184 -37.1281 -1351.4094 0.0000 7788.4732 4895.6091 20497.3659 299.0511 15601.7568 20539.5777 298.6005 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 1811.8552 3299.3902 3429.7659 721.9044 -37.7216 -1339.7574 0.0000 7781.8775 4845.9380 20513.2521 296.0169 15667.3142 20558.0077 297.9503 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 1812.6280 3274.9654 3429.0875 726.6102 -37.7944 -1362.5259 0.0000 7787.0066 4819.9082 20449.8856 294.4268 15629.9774 20491.4832 297.4860 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 1785.3134 3245.8799 3419.7065 749.7865 -37.8130 -1390.7435 0.0000 7791.5975 4942.9664 20506.6937 301.9439 15563.7273 20545.5519 297.7646 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 1776.5442 3296.1642 3376.6621 682.6856 -37.5958 -1279.0532 0.0000 7784.9141 4932.7315 20533.0528 301.3187 15600.3213 20579.0742 298.2385 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 1793.1717 3311.7648 3427.0831 705.6972 -37.1420 -1321.3695 0.0000 7777.1390 4830.7658 20487.1101 295.0901 15656.3443 20520.5392 298.9368 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 1820.6055 3313.5095 3409.9942 691.1821 -37.4227 -1397.2796 0.0000 7779.3140 4878.0837 20457.9867 297.9805 15579.9029 20497.8121 298.1539 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: 4420.23, 0.0128055/step Wall: 4451.83, 0.0128964/step, 0.569591 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 343000 1805.3765 3274.5790 3399.9327 730.1805 -38.8294 -1332.1405 0.0000 7778.4438 4880.5235 20498.0662 298.1295 15617.5427 20542.2049 297.5755 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 1769.9312 3317.4127 3424.0869 705.9196 -39.2435 -1344.3117 0.0000 7771.5499 4831.2942 20436.6393 295.1223 15605.3451 20477.5869 297.4082 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 1798.7295 3274.8667 3406.0471 712.9649 -38.5566 -1329.8701 0.0000 7779.0962 4821.9667 20425.2444 294.5526 15603.2777 20463.6021 295.7266 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 1829.2440 3250.6349 3389.0660 735.4634 -39.1837 -1343.7066 0.0000 7779.6654 4820.0577 20421.2411 294.4359 15601.1834 20460.5683 297.3002 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 1786.7360 3239.9796 3414.1638 732.8643 -38.0523 -1362.1023 0.0000 7776.5675 4867.3706 20417.5272 297.3261 15550.1567 20455.8208 298.0993 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 1764.2972 3199.6673 3408.9669 711.7911 -36.7749 -1277.2107 0.0000 7773.5452 4813.6482 20357.9304 294.0444 15544.2822 20391.3469 296.2995 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 1821.9296 3283.4891 3421.4904 678.8997 -36.8934 -1357.8104 0.0000 7784.9717 4787.8273 20383.9042 292.4671 15596.0769 20420.2144 294.4923 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 1767.0184 3285.1950 3394.7250 706.9236 -37.2096 -1351.5994 0.0000 7782.7330 4844.5454 20392.3314 295.9318 15547.7859 20431.1958 294.0063 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 1839.5184 3352.6968 3409.1710 684.0271 -36.4293 -1379.9605 0.0000 7787.9048 4784.3213 20441.2497 292.2530 15656.9284 20477.1514 295.5689 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 1771.5903 3277.2532 3370.6847 698.7379 -38.0560 -1337.4719 0.0000 7776.9974 4854.9633 20374.6989 296.5682 15519.7355 20417.2068 294.4932 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: 4433.02, 0.0127931/step Wall: 4464.72, 0.0128833/step, 0.565435 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 344000 1773.4788 3290.5903 3405.9468 708.5748 -37.8063 -1350.6670 0.0000 7780.2228 4891.0146 20461.3549 298.7704 15570.3403 20497.7814 295.5934 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 1809.2144 3263.3798 3371.5403 694.4876 -38.4262 -1344.6177 0.0000 7778.2241 4894.8561 20428.6583 299.0051 15533.8023 20468.9955 297.0674 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 1817.1696 3247.8684 3373.0588 715.7968 -38.4760 -1351.6680 0.0000 7778.8663 4831.3514 20373.9672 295.1258 15542.6159 20415.8905 294.6667 LDB: ============= START OF LOAD BALANCING ============== 4468.66 LDB: ============== END OF LOAD BALANCING =============== 4468.66 LDB: =============== DONE WITH MIGRATION ================ 4468.66 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 1862.1475 3209.4340 3426.9126 708.2396 -39.8969 -1333.6420 0.0000 7779.4523 4895.7190 20508.3662 299.0578 15612.6472 20550.5067 297.4830 LDB: ============= START OF LOAD BALANCING ============== 4469.97 LDB: ============== END OF LOAD BALANCING =============== 4469.97 LDB: =============== DONE WITH MIGRATION ================ 4469.97 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 1779.4283 3253.3246 3421.5387 744.5990 -39.8464 -1326.9260 0.0000 7769.3332 4869.3230 20470.7744 297.4454 15601.4514 20513.5638 297.3314 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 1803.5346 3305.1320 3422.4282 698.7437 -39.2710 -1359.9924 0.0000 7775.0849 4943.8168 20549.4768 301.9958 15605.6601 20588.4042 298.3577 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 1835.5535 3346.7689 3396.1633 702.1392 -39.8409 -1387.1552 0.0000 7787.4116 4904.9741 20546.0146 299.6231 15641.0405 20585.6647 299.5624 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 1827.8011 3310.9604 3392.3556 712.6523 -38.7709 -1364.0272 0.0000 7789.8276 4858.9537 20489.7525 296.8119 15630.7988 20527.8872 299.5032 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 1802.8993 3284.4745 3425.5663 701.2533 -38.4636 -1362.1893 0.0000 7786.1016 4960.8109 20560.4529 303.0339 15599.6420 20603.8504 300.7793 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 1833.5462 3213.8929 3430.1795 716.2614 -38.2373 -1334.3901 0.0000 7781.1518 4899.9593 20502.3636 299.3168 15602.4043 20540.5410 298.9709 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: 4445.83, 0.01281/step Wall: 4477.62, 0.0129015/step, 0.562649 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 345000 1832.3275 3284.2323 3391.8686 692.7138 -39.0309 -1374.9311 0.0000 7787.8397 4898.7959 20473.8157 299.2457 15575.0198 20509.4592 298.3153 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 1775.7679 3303.1256 3434.0380 710.3473 -39.5435 -1338.4790 0.0000 7783.9002 4837.1689 20466.3254 295.4812 15629.1565 20502.0728 298.7017 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 1745.8299 3281.8597 3423.4279 710.9687 -38.9669 -1369.1640 0.0000 7788.2570 4869.9457 20412.1580 297.4834 15542.2123 20449.3545 297.2375 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 1791.3688 3267.4319 3451.2006 708.1057 -39.8430 -1370.4226 0.0000 7792.0218 4821.1756 20421.0388 294.5042 15599.8632 20463.6937 295.3097 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 1780.2170 3185.3295 3464.3166 717.1954 -39.2073 -1371.3850 0.0000 7787.4796 4897.8371 20421.7830 299.1872 15523.9459 20464.8642 295.7887 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 1789.3527 3349.4197 3431.0817 683.4727 -38.6992 -1352.6317 0.0000 7787.1950 4803.8414 20453.0322 293.4454 15649.1909 20491.3773 295.8951 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 1785.2392 3280.2518 3414.2707 730.7384 -38.2884 -1338.4432 0.0000 7783.4704 4885.8882 20503.1270 298.4572 15617.2388 20542.9005 298.0815 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 1826.7579 3264.9786 3429.7265 700.2791 -37.8000 -1394.6470 0.0000 7783.1114 4855.6827 20428.0892 296.6121 15572.4065 20466.0579 298.5967 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 1812.8314 3283.8607 3394.7388 711.9276 -38.1611 -1362.9984 0.0000 7791.5733 4854.1242 20447.8966 296.5169 15593.7724 20487.3887 296.1792 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 1785.4050 3335.5247 3412.7074 698.0424 -38.1340 -1400.6048 0.0000 7799.6524 4850.7002 20443.2935 296.3078 15592.5932 20484.3694 297.2323 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: 4458.64, 0.0128133/step Wall: 4490.52, 0.0129033/step, 0.559144 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 346000 1766.6433 3206.0197 3414.1479 731.6219 -38.3627 -1325.7278 0.0000 7788.6607 4891.2506 20434.2537 298.7848 15543.0031 20471.0425 295.4564 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 1769.7189 3238.5034 3406.0178 698.3048 -37.4362 -1318.8959 0.0000 7791.9181 4858.4673 20406.5983 296.7822 15548.1310 20445.5031 295.9717 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 1771.3746 3275.8722 3394.2312 696.5589 -36.9231 -1348.9077 0.0000 7780.0711 4845.2206 20377.4978 295.9730 15532.2772 20420.0999 294.5949 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 1754.8132 3271.5390 3382.1968 690.9883 -36.8042 -1315.0827 0.0000 7774.3682 4886.2244 20408.2431 298.4778 15522.0187 20450.5200 295.1077 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 1836.4576 3357.4390 3372.7785 688.5503 -36.2774 -1342.3885 0.0000 7779.5322 4831.8620 20487.9537 295.1570 15656.0917 20529.7146 296.7398 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 1776.1321 3257.5292 3428.4060 707.7194 -35.7319 -1309.0535 0.0000 7778.8401 4838.9762 20442.8175 295.5916 15603.8413 20488.1475 295.2872 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 1781.7770 3311.1367 3405.3374 696.3585 -36.1000 -1349.8514 0.0000 7776.8132 4815.5506 20401.0221 294.1606 15585.4715 20438.9026 294.7727 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 1834.7790 3256.9378 3432.6558 727.5309 -37.5597 -1367.6414 0.0000 7775.7865 4827.4138 20449.9028 294.8853 15622.4890 20488.5315 297.2533 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 1777.2607 3274.3530 3444.9551 667.1979 -36.3448 -1362.3149 0.0000 7772.4607 4862.0243 20399.5920 296.9995 15537.5677 20437.9702 296.0220 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 1816.0432 3328.2483 3430.6889 674.8731 -37.3381 -1404.0537 0.0000 7779.3311 4880.0331 20467.8258 298.0996 15587.7927 20507.5512 296.9781 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: 4471.44, 0.0127947/step Wall: 4503.41, 0.0128862/step, 0.554823 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 347000 1825.4312 3277.8803 3422.6933 698.1903 -37.1967 -1336.5104 0.0000 7774.3251 4873.7944 20498.6075 297.7185 15624.8130 20542.9257 297.7483 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 1847.7737 3219.1481 3410.4359 677.7382 -38.8357 -1304.3207 0.0000 7768.7565 4845.6788 20426.3748 296.0010 15580.6960 20464.6057 297.9778 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 1814.2766 3309.1225 3424.4744 696.3952 -39.0328 -1386.3818 0.0000 7774.6583 4922.4406 20515.9531 300.6901 15593.5125 20555.8130 298.5308 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 1751.5706 3312.3463 3429.6161 723.9975 -39.0179 -1326.9553 0.0000 7769.8682 4887.1104 20508.5360 298.5319 15621.4256 20551.7570 298.7590 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 1846.7207 3278.8025 3418.8120 749.9744 -38.6520 -1382.5992 0.0000 7779.3218 4834.4736 20486.8538 295.3166 15652.3802 20527.1025 299.5133 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 1829.8105 3261.4032 3418.2747 691.1865 -38.1043 -1336.3714 0.0000 7773.0878 4915.8456 20515.1326 300.2872 15599.2870 20554.6848 296.7850 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 1761.3074 3313.9868 3433.0931 696.8411 -37.3971 -1365.1956 0.0000 7773.2150 4899.0532 20474.9039 299.2614 15575.8507 20516.9708 297.6855 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 1812.5364 3299.0264 3401.6418 692.6144 -39.0023 -1335.9799 0.0000 7770.6307 4880.6459 20482.1133 298.1370 15601.4674 20522.7133 297.4048 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 1795.9463 3274.1953 3445.9077 727.6791 -39.5287 -1388.9979 0.0000 7776.9685 4882.8910 20475.0613 298.2742 15592.1703 20511.0322 297.2565 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 1797.8668 3323.3704 3426.4976 739.3327 -39.6348 -1358.5965 0.0000 7773.2391 4871.9205 20533.9958 297.6040 15662.0753 20571.6055 297.2772 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: 4484.22, 0.0127827/step Wall: 4516.28, 0.0128732/step, 0.550688 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 348000 1833.1556 3333.7616 3434.1772 721.9257 -38.3632 -1341.0724 0.0000 7770.2877 4896.9914 20610.8636 299.1355 15713.8721 20651.9244 300.6091 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 1846.2389 3302.8000 3446.8627 717.7373 -39.4176 -1338.3030 0.0000 7777.8125 4952.9043 20666.6350 302.5510 15713.7307 20703.8792 303.2895 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 1888.7522 3322.0175 3420.3757 720.4675 -39.4984 -1343.5235 0.0000 7779.8062 4947.3257 20695.7230 302.2102 15748.3974 20736.4672 303.7682 LDB: ============= START OF LOAD BALANCING ============== 4520.21 LDB: ============== END OF LOAD BALANCING =============== 4520.21 LDB: =============== DONE WITH MIGRATION ================ 4520.21 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 1824.3665 3364.7318 3408.6432 713.3353 -38.3633 -1322.7665 0.0000 7773.4607 4930.1126 20653.5202 301.1587 15723.4076 20689.8084 303.7234 LDB: ============= START OF LOAD BALANCING ============== 4521.51 LDB: ============== END OF LOAD BALANCING =============== 4521.51 LDB: =============== DONE WITH MIGRATION ================ 4521.51 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 1846.8700 3272.9911 3453.4165 727.5668 -37.7122 -1330.5676 0.0000 7774.8902 4905.4328 20612.8876 299.6511 15707.4549 20648.9981 303.8501 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 1826.3878 3337.9534 3403.3192 703.6398 -37.9279 -1368.9235 0.0000 7782.0480 4938.4003 20584.8971 301.6650 15646.4968 20624.7233 302.7458 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 1835.6359 3305.1381 3465.1336 729.2836 -39.6667 -1363.2280 0.0000 7783.1518 4843.3569 20558.8053 295.8592 15715.4484 20598.0298 301.4876 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 1798.6424 3310.7619 3444.0771 725.9558 -38.0037 -1373.0956 0.0000 7784.5778 4899.1657 20552.0814 299.2683 15652.9157 20593.0480 299.4761 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 1845.2639 3331.0229 3415.2465 707.3792 -37.4335 -1383.2326 0.0000 7787.4945 4966.2704 20632.0112 303.3674 15665.7408 20672.2605 301.8248 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 1826.1128 3371.6312 3433.1071 699.3236 -37.8898 -1343.7298 0.0000 7784.3369 4930.4275 20663.3194 301.1780 15732.8919 20702.0701 301.8319 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: 4497, 0.0127823/step Wall: 4529.15, 0.0128727/step, 0.547091 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 349000 1798.9763 3342.9996 3478.2125 702.1958 -38.7807 -1352.9748 0.0000 7780.9523 4921.9415 20633.5226 300.6596 15711.5810 20677.3983 303.5869 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 1790.0008 3276.7809 3440.5404 702.9707 -37.8345 -1328.3588 0.0000 7774.9682 4963.8371 20582.9048 303.2188 15619.0677 20623.3163 301.6709 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 1823.3777 3344.9868 3404.6183 685.6244 -37.1680 -1354.6390 0.0000 7783.1568 4982.8902 20632.8471 304.3827 15649.9569 20672.1085 300.3046 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 1799.1300 3279.6333 3404.4732 735.7296 -36.5811 -1331.8953 0.0000 7786.2362 4983.7259 20620.4518 304.4337 15636.7259 20661.6145 303.0701 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 1883.2488 3274.2103 3437.6325 738.5454 -37.5760 -1333.3003 0.0000 7786.9713 4940.5596 20690.2917 301.7969 15749.7321 20724.9011 302.7651 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 1817.0154 3383.8327 3408.4323 653.7640 -38.4948 -1318.2713 0.0000 7769.5662 4954.1786 20630.0229 302.6288 15675.8444 20667.8588 303.0209 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 1843.2483 3301.0750 3466.4553 706.7027 -38.3483 -1328.7742 0.0000 7771.2825 4979.7734 20701.4147 304.1923 15721.6413 20742.4295 304.0288 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 1839.7867 3350.1319 3458.4977 719.2911 -38.8953 -1358.0260 0.0000 7769.3182 4944.4093 20684.5135 302.0320 15740.1043 20722.8981 304.9015 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 1839.5544 3324.3299 3415.9142 700.7048 -38.7183 -1354.2686 0.0000 7779.1595 4909.0254 20575.7013 299.8706 15666.6759 20614.3733 302.4249 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 1849.1010 3396.8612 3372.5984 677.6183 -39.5221 -1383.2490 0.0000 7776.3688 4930.1346 20579.9113 301.1601 15649.7766 20615.9934 301.0829 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: 4509.81, 0.0128053/step Wall: 4542.05, 0.0128945/step, 0.544433 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350000 1807.1689 3303.9397 3410.3622 718.7645 -38.8178 -1327.3949 0.0000 7775.4614 4917.9603 20567.4444 300.4164 15649.4841 20605.4233 301.3609 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 1847.2406 3301.6685 3399.1304 720.6981 -39.0136 -1368.8635 0.0000 7778.6223 4906.1011 20545.5839 299.6920 15639.4828 20581.5509 300.3417 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 1799.1373 3320.4269 3440.9695 698.5840 -38.1882 -1339.1557 0.0000 7771.1722 4973.8853 20626.8312 303.8326 15652.9459 20662.5487 300.8560 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 1791.1251 3336.5305 3392.2063 697.2160 -39.7810 -1349.6570 0.0000 7771.5712 4911.1479 20510.3590 300.0002 15599.2111 20552.1798 300.9190 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 1769.3535 3298.8972 3417.9808 735.1798 -39.1232 -1338.8056 0.0000 7768.7477 4909.7225 20521.9527 299.9132 15612.2302 20567.9532 299.8410 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 1806.1022 3256.7513 3451.1055 732.9034 -39.2061 -1365.9969 0.0000 7774.5234 4835.5372 20451.7201 295.3815 15616.1828 20489.3565 299.4409 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 1783.5660 3372.2865 3429.8995 678.6384 -39.2612 -1364.6405 0.0000 7767.6042 4830.2812 20458.3741 295.0605 15628.0929 20498.3774 296.7788 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 1802.7019 3276.2405 3419.2739 697.3867 -39.9804 -1365.5952 0.0000 7774.3297 4862.7706 20427.1277 297.0451 15564.3571 20464.5027 296.5815 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 1747.2536 3265.0014 3385.2760 705.0539 -39.9064 -1322.4526 0.0000 7777.6091 4944.8514 20462.6865 302.0590 15517.8351 20502.9028 296.5774 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 1872.2129 3332.7734 3395.2587 666.1059 -38.7066 -1365.4595 0.0000 7783.6106 4835.8417 20481.6371 295.4001 15645.7954 20521.4693 298.5118 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: 4522.61, 0.0128046/step Wall: 4554.94, 0.0128891/step, 0.540627 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 351000 1836.2960 3248.2463 3360.2969 708.7301 -40.0539 -1290.7448 0.0000 7772.7256 4942.4722 20537.9685 301.9137 15595.4963 20579.1637 299.3546 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 1825.6421 3287.9870 3442.1566 722.9151 -38.7121 -1379.1272 0.0000 7775.8903 4893.9235 20530.6754 298.9481 15636.7519 20573.2839 300.4670 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 1813.1300 3265.6503 3394.4415 713.5979 -38.1009 -1250.5304 0.0000 7770.5580 4853.0808 20521.8272 296.4532 15668.7465 20560.1448 298.6264 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 1805.5216 3287.2493 3444.6202 683.9328 -38.5029 -1334.1247 0.0000 7768.5151 4924.8290 20542.0404 300.8360 15617.2114 20583.7352 299.6249 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 1864.4249 3236.8549 3445.8481 716.4355 -38.0705 -1368.0518 0.0000 7779.6986 4953.3098 20590.4494 302.5757 15637.1395 20630.0750 300.1377 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 1820.3210 3306.7195 3424.5204 685.7112 -37.6138 -1298.1580 0.0000 7775.6121 4910.1339 20587.2463 299.9383 15677.1123 20627.0129 299.5631 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 1775.6136 3336.5456 3405.9571 729.1751 -36.9439 -1364.1615 0.0000 7778.4925 4954.7463 20579.4247 302.6635 15624.6784 20621.2319 302.1573 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 1770.5045 3305.2644 3428.5115 698.1520 -38.1666 -1296.6789 0.0000 7774.3644 4863.4244 20505.3757 297.0850 15641.9513 20545.3030 299.6227 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 1773.5740 3337.9129 3421.0200 711.9668 -38.9845 -1381.7559 0.0000 7767.7623 4921.1007 20512.5963 300.6082 15591.4956 20552.9730 298.0385 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 1789.7567 3240.6969 3440.7400 732.4711 -38.5012 -1329.5161 0.0000 7763.6757 4952.6191 20551.9422 302.5335 15599.3231 20593.4691 300.0721 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: 4535.39, 0.0127793/step Wall: 4567.79, 0.0128541/step, 0.535586 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 352000 1851.9742 3344.8000 3452.8671 729.9243 -38.2110 -1387.7456 0.0000 7773.3810 4856.1426 20583.1325 296.6402 15726.9898 20621.1563 299.3339 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 1849.8347 3265.4779 3424.9705 712.9558 -38.3030 -1382.5367 0.0000 7771.7428 4911.5857 20515.7278 300.0270 15604.1420 20555.6414 299.6152 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 1827.9424 3283.3670 3390.4449 699.4034 -37.5428 -1327.3965 0.0000 7766.9048 4881.3584 20484.4815 298.1805 15603.1231 20523.5808 298.3005 LDB: ============= START OF LOAD BALANCING ============== 4571.73 LDB: ============== END OF LOAD BALANCING =============== 4571.73 LDB: =============== DONE WITH MIGRATION ================ 4571.73 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 1852.4049 3288.7541 3394.9676 704.6737 -37.7118 -1350.8317 0.0000 7770.0958 4858.1733 20480.5259 296.7643 15622.3527 20520.5766 298.5900 LDB: ============= START OF LOAD BALANCING ============== 4573.04 LDB: ============== END OF LOAD BALANCING =============== 4573.04 LDB: =============== DONE WITH MIGRATION ================ 4573.04 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 1791.2655 3252.4922 3413.3858 727.0741 -38.0577 -1341.2598 0.0000 7782.1200 4878.0524 20465.0725 297.9786 15587.0201 20505.6226 297.5623 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 1813.3789 3392.5415 3425.4009 702.5307 -38.7658 -1363.1235 0.0000 7788.0556 4827.3807 20547.3991 294.8833 15720.0184 20586.9930 298.5830 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 1794.4567 3285.9049 3438.9072 713.7682 -38.7362 -1330.3730 0.0000 7788.5523 4931.4700 20583.9502 301.2416 15652.4802 20627.9167 300.5339 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 1823.3707 3277.2178 3449.1447 705.7909 -39.3024 -1341.6504 0.0000 7784.6096 4977.0886 20636.2694 304.0283 15659.1809 20674.8111 302.7026 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 1779.7259 3402.0515 3400.3863 702.3084 -38.8146 -1338.8074 0.0000 7786.4999 4980.6812 20674.0312 304.2477 15693.3500 20712.7092 302.9667 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 1836.7985 3289.2189 3438.5124 704.2364 -39.5163 -1370.3355 0.0000 7785.7390 4956.5478 20601.2012 302.7735 15644.6534 20643.6884 302.6295 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: 4548.21, 0.0128116/step Wall: 4580.68, 0.0128871/step, 0.533384 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 353000 1793.6483 3258.1074 3467.4700 713.0388 -38.6874 -1355.5890 0.0000 7776.3571 4935.7988 20550.1440 301.5061 15614.3452 20590.5158 301.3366 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 1802.6004 3341.0823 3458.2844 689.2610 -39.7602 -1376.0353 0.0000 7774.4473 4942.1160 20591.9958 301.8919 15649.8799 20635.1533 299.8612 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 1826.6075 3226.9967 3418.7031 741.0518 -39.5768 -1328.2932 0.0000 7772.9063 4895.8952 20514.2906 299.0685 15618.3954 20554.5207 299.6278 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 1828.8390 3274.8558 3416.7667 731.6628 -40.3710 -1388.6404 0.0000 7781.3127 4903.0750 20507.5006 299.5071 15604.4256 20544.7361 298.3162 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 1871.0313 3299.5323 3409.4433 737.2630 -39.3684 -1351.4895 0.0000 7784.9283 4916.0020 20627.3423 300.2968 15711.3403 20669.9140 301.6726 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 1833.3486 3393.9349 3421.3943 713.9258 -39.0778 -1379.1392 0.0000 7787.0627 4876.0788 20607.5280 297.8580 15731.4492 20647.1448 301.8908 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 1834.9799 3316.2351 3406.7456 737.2410 -37.8375 -1359.4395 0.0000 7782.1698 4873.8065 20553.9009 297.7192 15680.0944 20590.3259 300.5573 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 1795.8663 3361.5595 3417.4596 689.5740 -37.0665 -1332.8687 0.0000 7777.6155 4788.4578 20460.5977 292.5057 15672.1399 20496.6643 298.4731 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 1819.1411 3259.8501 3427.1598 700.1247 -38.6393 -1339.1390 0.0000 7780.8498 4857.2791 20466.6263 296.7096 15609.3472 20504.6718 297.3227 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 1837.4283 3308.4747 3414.8495 703.9013 -38.1085 -1340.6401 0.0000 7777.7630 4839.0940 20502.7622 295.5988 15663.6683 20540.6830 297.4091 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: 4561.01, 0.0128052/step Wall: 4593.55, 0.0128743/step, 0.529276 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 354000 1797.7680 3322.3126 3402.9771 681.9701 -39.6153 -1333.3307 0.0000 7775.4443 4892.1941 20499.7202 298.8424 15607.5261 20539.9323 297.5468 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 1769.5925 3309.9848 3409.2564 711.4859 -38.6857 -1335.8221 0.0000 7778.1933 4881.8588 20485.8641 298.2111 15604.0052 20524.5520 299.8007 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 1811.5748 3285.7531 3431.8960 701.6324 -39.2680 -1351.4692 0.0000 7786.3164 4860.4179 20486.8533 296.9014 15626.4354 20526.6856 298.8596 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 1743.4182 3396.9888 3411.9436 706.1949 -38.6508 -1386.7615 0.0000 7783.3420 4885.9739 20502.4491 298.4625 15616.4752 20543.3356 299.1988 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 1790.4956 3275.3768 3444.4165 714.5620 -39.4690 -1316.7103 0.0000 7776.4346 4854.9379 20500.0441 296.5666 15645.1062 20536.3762 298.7702 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 1792.9099 3351.7923 3390.5056 679.4895 -39.6444 -1341.1263 0.0000 7776.3479 4846.1256 20456.4001 296.0283 15610.2745 20494.0253 297.1482 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 1788.3000 3307.3345 3383.4772 707.6586 -39.2553 -1354.9458 0.0000 7776.8879 4780.0458 20349.5027 291.9918 15569.4570 20389.8480 296.8084 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 1781.3365 3354.3684 3412.6183 681.4840 -38.4898 -1338.6258 0.0000 7774.3392 4773.3694 20400.4001 291.5840 15627.0307 20431.1249 295.2540 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 1766.4603 3262.1551 3434.4974 706.6669 -39.1437 -1371.3608 0.0000 7771.9449 4828.5958 20359.8159 294.9575 15531.2201 20395.9387 296.6219 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 1756.0293 3274.9919 3384.5044 726.9616 -38.0256 -1335.3712 0.0000 7773.2112 4834.1567 20376.4583 295.2972 15542.3016 20413.1139 295.4464 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: 4573.83, 0.0128143/step Wall: 4606.44, 0.0128859/step, 0.526176 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 355000 1746.3214 3253.2560 3404.4147 696.2269 -40.0045 -1365.2928 0.0000 7774.8440 4847.5643 20317.3300 296.1162 15469.7657 20358.8872 293.9232 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 1782.9790 3271.3303 3441.9207 709.5793 -40.5582 -1372.4670 0.0000 7779.6907 4734.0136 20306.4884 289.1799 15572.4748 20339.3210 293.0302 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 1735.8088 3250.4953 3398.1063 724.5396 -40.4259 -1366.9565 0.0000 7777.2619 4818.5263 20297.3558 294.3424 15478.8296 20334.3718 293.5524 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 1785.2905 3249.6825 3404.5121 713.8042 -40.5538 -1375.0914 0.0000 7771.6730 4826.9465 20336.2637 294.8568 15509.3172 20378.3753 295.2065 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 1802.0310 3263.9027 3434.4819 694.8483 -40.5871 -1347.7564 0.0000 7767.1308 4835.6706 20409.7218 295.3897 15574.0512 20451.7419 295.0482 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 1721.9395 3272.7587 3450.4148 707.3115 -39.2419 -1361.7475 0.0000 7767.8508 4930.8146 20450.1006 301.2016 15519.2860 20490.9881 297.1544 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 1736.4945 3278.0057 3415.1870 717.7884 -37.9763 -1366.2589 0.0000 7769.1131 4924.2022 20436.5556 300.7977 15512.3535 20481.0378 296.8456 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 1780.4545 3300.6210 3427.9600 703.3502 -37.7537 -1317.0263 0.0000 7763.0864 4865.0477 20485.7398 297.1842 15620.6921 20526.0679 297.1755 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 1782.7707 3328.2286 3428.8892 693.7071 -38.8649 -1342.1688 0.0000 7760.6531 4893.1280 20506.3428 298.8995 15613.2148 20547.7443 299.7656 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 1827.1897 3338.5598 3385.5040 701.5431 -37.9850 -1357.4440 0.0000 7774.4933 4891.3933 20523.2543 298.7935 15631.8610 20560.8498 298.3198 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: 4586.63, 0.012806/step Wall: 4619.32, 0.0128777/step, 0.522261 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 356000 1761.9748 3269.3079 3405.7845 698.4539 -37.7123 -1333.5337 0.0000 7773.7356 4910.0268 20448.0376 299.9318 15538.0108 20490.3810 299.0182 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 1811.2250 3287.7676 3445.7099 709.4499 -37.8428 -1327.3168 0.0000 7774.1649 4824.6441 20487.8017 294.7161 15663.1576 20531.1022 296.6653 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 1794.3698 3293.4714 3413.1282 688.1807 -37.7032 -1316.0305 0.0000 7781.1802 4883.3590 20499.9556 298.3027 15616.5966 20538.2095 298.9308 LDB: ============= START OF LOAD BALANCING ============== 4623.25 LDB: ============== END OF LOAD BALANCING =============== 4623.25 LDB: =============== DONE WITH MIGRATION ================ 4623.25 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 1765.3284 3306.0520 3448.1587 699.8992 -38.6961 -1328.2054 0.0000 7782.0000 4865.1386 20499.6756 297.1897 15634.5370 20539.0522 297.9780 LDB: ============= START OF LOAD BALANCING ============== 4624.56 LDB: ============== END OF LOAD BALANCING =============== 4624.56 LDB: =============== DONE WITH MIGRATION ================ 4624.56 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 1765.0552 3329.2105 3431.4392 687.5626 -39.5253 -1319.5823 0.0000 7779.1032 4849.1374 20482.4005 296.2123 15633.2631 20521.5887 298.9716 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 1797.0309 3256.0880 3412.9290 715.2899 -38.9379 -1377.4245 0.0000 7780.9592 4895.3010 20441.2356 299.0322 15545.9346 20479.5251 297.4651 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 1804.3885 3302.6081 3410.8598 686.9591 -39.3258 -1369.1144 0.0000 7777.7688 4913.3989 20487.5430 300.1378 15574.1441 20534.0143 298.9975 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 1788.7355 3313.3586 3387.4207 673.4703 -37.9023 -1351.3601 0.0000 7776.5216 4979.7014 20529.9457 304.1879 15550.2443 20573.0358 299.6651 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 1817.4580 3301.0970 3388.4592 712.2606 -38.9752 -1352.4258 0.0000 7771.6219 4924.0995 20523.5954 300.7914 15599.4959 20567.8220 300.2332 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 1819.7847 3386.1916 3374.1798 683.7628 -38.0751 -1331.9308 0.0000 7776.0979 4933.0775 20603.0883 301.3398 15670.0108 20642.4790 301.5373 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: 4599.45, 0.0128208/step Wall: 4632.21, 0.0128913/step, 0.519233 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 357000 1821.3311 3432.9403 3399.6023 732.5810 -38.6615 -1421.0534 0.0000 7781.9399 4870.0260 20578.7056 297.4883 15708.6797 20616.9338 302.5441 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 1792.9502 3372.4697 3407.5146 687.7084 -38.2996 -1350.0275 0.0000 7784.1783 4902.2448 20558.7389 299.4564 15656.4941 20599.3982 300.4007 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 1778.5558 3350.2376 3429.2073 667.1221 -37.3694 -1376.6821 0.0000 7787.0824 4902.8931 20501.0468 299.4960 15598.1537 20534.0778 299.1897 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 1779.7369 3298.3805 3384.6575 703.4939 -38.1739 -1360.9930 0.0000 7785.6228 4957.9194 20510.6440 302.8573 15552.7247 20547.2246 299.1696 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 1838.0623 3328.3236 3402.0391 672.5678 -38.6008 -1394.0531 0.0000 7791.8778 4911.6509 20511.8676 300.0310 15600.2167 20550.5900 297.5767 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 1823.5509 3254.7181 3412.7760 735.1662 -37.9439 -1338.9101 0.0000 7783.2412 4898.5825 20531.1809 299.2327 15632.5984 20573.6700 298.6099 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 1836.8315 3331.2426 3395.2117 742.2880 -38.9675 -1391.7260 0.0000 7799.1499 4824.6401 20498.6703 294.7159 15674.0302 20539.2341 297.1867 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 1746.2566 3341.7965 3422.8938 702.5724 -38.6853 -1356.2825 0.0000 7795.0750 4952.8986 20566.5250 302.5506 15613.6264 20608.1512 298.6393 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 1837.6476 3229.7928 3408.1078 723.9039 -37.1530 -1343.4960 0.0000 7785.9889 4975.3266 20580.1186 303.9206 15604.7920 20619.5209 301.0591 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 1755.5369 3315.9869 3410.8176 703.7331 -37.2678 -1346.9725 0.0000 7783.2604 4924.7591 20509.8537 300.8317 15585.0946 20554.6518 299.5546 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: 4612.26, 0.0128042/step Wall: 4645.08, 0.0128751/step, 0.515004 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 358000 1836.8815 3296.8388 3419.6690 722.8799 -37.6108 -1370.3812 0.0000 7785.3106 4900.9186 20554.5064 299.3754 15653.5879 20592.1452 300.5111 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 1792.6580 3329.2770 3393.2239 730.0887 -36.9845 -1336.8029 0.0000 7779.1457 4969.6601 20620.2659 303.5745 15650.6058 20659.9744 300.5474 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 1804.9768 3272.9768 3398.5727 709.1139 -37.4521 -1323.9137 0.0000 7783.2785 4956.7164 20564.2694 302.7838 15607.5530 20603.2092 301.2233 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 1766.2955 3333.9474 3448.3492 702.7193 -37.6845 -1329.9204 0.0000 7774.8368 4908.1992 20566.7424 299.8201 15658.5432 20605.2951 300.1084 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 1799.6888 3324.0804 3407.5794 706.1053 -38.1404 -1362.9224 0.0000 7781.2034 4950.3251 20567.9197 302.3934 15617.5945 20608.5124 300.5720 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 1789.9242 3341.3952 3426.7621 714.3622 -38.2446 -1355.2980 0.0000 7785.3403 4895.2762 20559.5175 299.0307 15664.2414 20607.1531 299.9794 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 1764.9328 3303.4997 3421.9542 682.7003 -38.1442 -1358.1901 0.0000 7781.7341 4991.6355 20550.1222 304.9169 15558.4868 20594.5413 300.3458 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 1795.0053 3306.8963 3437.2073 696.1069 -39.8541 -1327.4794 0.0000 7778.1161 4847.8470 20493.8455 296.1335 15645.9985 20531.1280 300.4223 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 1815.3893 3260.0436 3420.4906 716.4539 -39.4981 -1335.0979 0.0000 7785.6848 4910.0676 20533.5337 299.9343 15623.4661 20574.6976 297.0645 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 1806.6990 3325.7349 3410.7230 726.9158 -39.2680 -1320.6247 0.0000 7787.8942 4914.9481 20613.0223 300.2324 15698.0743 20653.6102 300.3549 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: 4625.04, 0.0127884/step Wall: 4657.94, 0.0128588/step, 0.510781 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 359000 1861.1839 3351.7704 3424.8614 741.7121 -37.6115 -1309.8734 0.0000 7794.1264 4906.1142 20732.2836 299.6928 15826.1693 20765.6377 302.1854 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 1858.3289 3321.3953 3439.8693 684.7322 -38.2605 -1310.7598 0.0000 7788.3901 4996.8774 20740.5730 305.2371 15743.6956 20779.6828 304.8819 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 1819.8057 3285.0239 3433.9758 724.6020 -37.7161 -1330.6472 0.0000 7792.4451 4947.3399 20634.8291 302.2111 15687.4892 20672.6760 302.5630 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 1806.8258 3378.1098 3472.2197 712.0073 -37.0031 -1386.3849 0.0000 7801.2925 4943.4679 20690.5350 301.9745 15747.0672 20727.0952 301.9592 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 1867.5776 3299.1143 3450.1495 735.1394 -35.5648 -1374.0045 0.0000 7794.2529 4926.7884 20663.4529 300.9557 15736.6644 20702.8894 302.8441 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 1812.3079 3303.6044 3417.8162 705.9329 -37.0342 -1352.4607 0.0000 7789.7218 4889.6069 20529.4952 298.6844 15639.8883 20568.9945 300.3729 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 1798.6343 3332.4743 3397.6289 705.8320 -37.0169 -1334.5627 0.0000 7784.7186 4884.0418 20531.7503 298.3445 15647.7085 20573.6369 298.3905 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 1866.9272 3244.8084 3417.5357 723.0498 -37.6384 -1348.8281 0.0000 7785.3903 4940.5770 20591.8219 301.7979 15651.2449 20634.4251 300.7115 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 1828.0062 3302.1654 3382.5029 705.5168 -37.8962 -1328.3077 0.0000 7788.2621 4869.8830 20510.1326 297.4796 15640.2495 20547.9243 300.1034 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 1826.0157 3219.8692 3395.3191 735.0709 -38.1647 -1284.7296 0.0000 7784.5474 4934.3754 20572.3035 301.4191 15637.9281 20611.5449 298.6486 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: 4637.82, 0.012776/step Wall: 4670.79, 0.0128475/step, 0.506764 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360000 1765.4010 3307.3201 3444.9240 707.2338 -37.7973 -1326.3917 0.0000 7779.9101 4814.2291 20454.8292 294.0799 15640.6001 20496.8953 298.9252 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 1753.1288 3345.1526 3441.3630 694.5955 -37.7687 -1339.1725 0.0000 7779.8076 4877.1351 20514.2414 297.9226 15637.1063 20554.7971 298.0124 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 1782.0479 3326.9998 3441.8327 685.1455 -37.9925 -1337.8094 0.0000 7788.8007 4823.2073 20472.2321 294.6283 15649.0248 20517.2265 296.5573 LDB: ============= START OF LOAD BALANCING ============== 4674.73 LDB: ============== END OF LOAD BALANCING =============== 4674.73 LDB: =============== DONE WITH MIGRATION ================ 4674.73 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 1808.2906 3299.7268 3402.7001 694.8466 -37.2798 -1305.3988 0.0000 7776.1884 4890.8327 20529.9067 298.7593 15639.0740 20566.7900 298.2152 LDB: ============= START OF LOAD BALANCING ============== 4676.04 LDB: ============== END OF LOAD BALANCING =============== 4676.04 LDB: =============== DONE WITH MIGRATION ================ 4676.04 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 1825.1168 3321.5344 3415.6404 693.8280 -36.2448 -1337.4827 0.0000 7781.9420 4827.5654 20491.8994 294.8946 15664.3341 20531.3683 298.2792 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 1785.4806 3277.9247 3417.7929 714.4600 -36.1683 -1322.8078 0.0000 7780.3937 4877.6986 20494.7744 297.9570 15617.0759 20531.1298 298.4392 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 1766.0565 3338.3173 3435.1927 702.6538 -36.1373 -1322.6181 0.0000 7783.9863 4913.2794 20580.7306 300.1305 15667.4512 20620.3469 300.1939 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 1789.6920 3357.6441 3427.0199 675.0854 -36.8005 -1365.1592 0.0000 7785.7484 4906.6693 20539.8995 299.7267 15633.2301 20577.5653 298.1590 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 1786.6999 3280.7629 3413.7325 718.7531 -37.6985 -1338.4776 0.0000 7781.1448 4858.4837 20463.4007 296.7832 15604.9170 20504.5726 298.7383 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 1809.6554 3218.5255 3431.5794 694.7458 -37.5938 -1339.4967 0.0000 7777.6299 4888.9121 20443.9575 298.6420 15555.0454 20485.7182 296.5103 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: 4650.66, 0.0128407/step Wall: 4683.7, 0.0129121/step, 0.505723 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 361000 1790.3936 3326.1260 3414.3393 697.5919 -37.4497 -1360.0781 0.0000 7777.7719 4868.4942 20477.1892 297.3947 15608.6949 20521.1994 296.8851 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 1814.6512 3266.0670 3394.7294 698.8182 -38.5199 -1354.0242 0.0000 7773.6972 4924.0730 20479.4920 300.7898 15555.4189 20519.2942 299.1982 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 1798.8575 3263.4775 3434.7641 712.2215 -39.4956 -1322.6296 0.0000 7776.7826 4875.0589 20499.0368 297.7957 15623.9779 20535.7387 297.6568 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 1800.0009 3280.9012 3437.6262 712.2294 -39.2719 -1322.4195 0.0000 7779.4554 4931.4968 20580.0186 301.2433 15648.5218 20621.3759 298.7777 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 1811.3649 3314.5199 3404.7183 698.0109 -39.2808 -1343.9157 0.0000 7778.6058 4934.4025 20558.4258 301.4208 15624.0233 20600.6678 300.4621 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 1747.9601 3371.0699 3413.2908 669.9040 -39.7851 -1341.8847 0.0000 7781.2950 4943.7131 20545.5632 301.9895 15601.8501 20585.5902 299.4456 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 1775.5589 3287.9571 3441.5332 701.2788 -39.8429 -1338.6935 0.0000 7785.5546 4960.8478 20574.1940 303.0362 15613.3462 20613.2046 300.6209 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 1833.2257 3278.3269 3419.3088 712.6573 -40.2689 -1359.6707 0.0000 7785.5875 4912.3148 20541.4814 300.0715 15629.1666 20582.4767 299.7752 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 1831.4640 3316.8063 3375.8518 692.9858 -40.2779 -1394.1979 0.0000 7784.0575 4945.6637 20512.3533 302.1087 15566.6896 20556.7670 298.8847 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 1797.6450 3341.1444 3402.1794 727.5299 -40.2322 -1408.9917 0.0000 7774.2394 4981.7167 20575.2309 304.3110 15593.5142 20612.9824 300.4943 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: 4663.46, 0.0128022/step Wall: 4696.57, 0.0128738/step, 0.500647 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 362000 1864.8885 3227.3551 3374.3353 740.8556 -40.5322 -1307.1550 0.0000 7773.4475 4903.1232 20536.3179 299.5101 15633.1947 20572.6256 300.1862 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 1797.9176 3282.6475 3444.4236 726.7487 -39.5361 -1327.3883 0.0000 7774.0566 4877.6381 20536.5076 297.9533 15658.8695 20578.8757 301.0664 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 1801.6088 3308.6433 3450.1652 707.2260 -39.8821 -1304.1169 0.0000 7770.5345 4881.9015 20576.0802 298.2137 15694.1787 20616.8864 299.3233 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 1798.5309 3240.8684 3436.7993 715.6690 -39.8307 -1340.8942 0.0000 7769.7478 4907.3615 20488.2520 299.7690 15580.8905 20526.7506 299.3907 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 1777.2523 3271.6236 3470.8526 709.6842 -41.2454 -1357.0493 0.0000 7770.1542 4896.4313 20497.7035 299.1013 15601.2723 20537.4106 297.9765 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 1747.6172 3237.7854 3413.2352 694.9727 -40.6263 -1260.2872 0.0000 7759.8115 4868.0268 20420.5354 297.3662 15552.5085 20463.5849 297.5123 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 1805.8716 3301.5049 3414.7168 701.6287 -39.9470 -1386.8530 0.0000 7768.2480 4880.3003 20445.4703 298.1159 15565.1700 20483.8415 296.8044 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 1844.1945 3348.8736 3384.8387 692.2628 -39.8403 -1422.6377 0.0000 7781.3969 4864.0191 20453.1076 297.1214 15589.0885 20496.7961 296.3935 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 1852.1369 3284.7210 3398.7179 758.6728 -40.9652 -1350.1629 0.0000 7775.2183 4892.7283 20571.0671 298.8751 15678.3388 20607.3590 299.8561 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 1884.4425 3334.7533 3391.7834 710.4832 -40.7184 -1371.9336 0.0000 7777.6095 4952.1068 20638.5266 302.5022 15686.4198 20679.3381 302.4359 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: 4676.26, 0.0128003/step Wall: 4709.45, 0.0128708/step, 0.496956 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 363000 1873.5150 3289.2923 3408.1826 717.5970 -40.0142 -1326.7198 0.0000 7770.9069 4916.0414 20608.8012 300.2992 15692.7598 20645.4066 301.9237 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 1817.8972 3414.2421 3419.6341 663.0366 -40.2012 -1321.5774 0.0000 7769.5551 4956.7476 20679.3341 302.7857 15722.5864 20720.7488 302.7701 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 1834.6995 3300.1130 3438.2940 698.7455 -40.1374 -1366.2644 0.0000 7773.8067 4986.1052 20625.3621 304.5791 15639.2569 20664.5260 303.8864 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 1849.1935 3339.0324 3410.4937 686.5924 -39.7411 -1328.5727 0.0000 7776.2357 4972.3510 20665.5848 303.7389 15693.2339 20704.6152 303.4341 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 1793.9315 3285.7374 3403.7600 702.7584 -40.2005 -1339.2298 0.0000 7783.5359 4993.6754 20583.9683 305.0415 15590.2929 20625.7588 303.4195 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 1848.9633 3314.0716 3414.9473 728.1738 -39.4301 -1309.0130 0.0000 7788.3080 4857.4553 20603.4762 296.7204 15746.0209 20639.1768 301.4932 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 1830.3245 3303.5013 3395.1177 728.6328 -38.3219 -1357.8467 0.0000 7789.9130 4975.2764 20626.5971 303.9176 15651.3207 20665.0216 301.3417 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 1901.8741 3336.4276 3415.9010 705.9207 -39.1395 -1351.4311 0.0000 7790.1742 4857.1108 20616.8378 296.6994 15759.7270 20660.5070 302.3020 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 1798.1403 3337.7898 3460.9770 718.3190 -39.0236 -1342.9738 0.0000 7784.5273 4860.3842 20578.1401 296.8993 15717.7559 20622.9092 300.3263 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 1823.7610 3341.5122 3419.3336 718.0108 -38.4986 -1367.7187 0.0000 7787.0684 4952.1775 20635.6460 302.5066 15683.4685 20677.5785 300.2547 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: 4689.05, 0.0127872/step Wall: 4722.3, 0.0128582/step, 0.492898 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 364000 1858.8105 3316.2996 3440.2041 724.5103 -38.1151 -1365.7500 0.0000 7788.6046 4876.1397 20600.7038 297.8618 15724.5641 20640.9781 301.3784 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 1827.5017 3309.6881 3430.9647 662.3482 -38.4330 -1339.7528 0.0000 7789.1387 4891.7217 20533.1773 298.8136 15641.4556 20577.0670 300.8279 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 1791.3295 3298.4586 3410.8704 681.0917 -39.2540 -1352.3151 0.0000 7783.7122 4878.0202 20451.9135 297.9766 15573.8932 20492.0100 297.9086 LDB: ============= START OF LOAD BALANCING ============== 4726.24 LDB: ============== END OF LOAD BALANCING =============== 4726.24 LDB: =============== DONE WITH MIGRATION ================ 4726.24 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 1807.1108 3283.6870 3411.7125 699.2435 -38.6179 -1366.7247 0.0000 7788.2917 4856.5714 20441.2742 296.6664 15584.7028 20476.9484 296.6187 LDB: ============= START OF LOAD BALANCING ============== 4727.55 LDB: ============== END OF LOAD BALANCING =============== 4727.55 LDB: =============== DONE WITH MIGRATION ================ 4727.55 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 1740.0209 3356.2695 3430.1392 692.4289 -38.2101 -1386.1447 0.0000 7786.1343 4882.4336 20463.0716 298.2462 15580.6380 20507.1130 296.2237 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 1784.2811 3313.5438 3421.6146 707.2600 -37.7958 -1300.5661 0.0000 7775.5655 4869.2423 20533.1453 297.4404 15663.9030 20569.2404 299.1894 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 1793.3810 3297.9588 3428.1898 706.8598 -38.1556 -1360.9304 0.0000 7773.4739 4863.4276 20464.2050 297.0852 15600.7774 20505.3063 297.8677 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 1712.0716 3341.1150 3437.3358 681.4170 -38.3115 -1356.2673 0.0000 7773.5733 4934.3364 20485.2703 301.4167 15550.9339 20524.6579 296.8795 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 1785.7129 3291.8807 3442.8821 710.0553 -37.8972 -1359.9731 0.0000 7780.3234 4876.5788 20489.5629 297.8886 15612.9841 20530.0339 297.8204 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 1778.6035 3335.7171 3449.8288 691.6225 -37.2121 -1341.5428 0.0000 7778.2620 4871.5080 20526.7870 297.5788 15655.2790 20563.9127 298.4083 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: 4701.87, 0.0128236/step Wall: 4735.2, 0.0128964/step, 0.490781 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 365000 1766.5145 3284.9608 3463.8167 715.2123 -37.9539 -1348.6368 0.0000 7789.5798 4903.9265 20537.4200 299.5591 15633.4934 20573.0476 299.0833 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 1780.3075 3293.0144 3436.9402 723.8297 -39.2858 -1402.3707 0.0000 7796.7850 4967.3727 20556.5929 303.4348 15589.2203 20591.3506 299.5689 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 1859.9613 3301.8757 3445.6862 702.0315 -38.4918 -1340.9884 0.0000 7790.7367 4870.5597 20591.3710 297.5209 15720.8113 20626.7917 301.0219 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 1809.9888 3402.6308 3440.8052 723.9963 -39.2159 -1338.4108 0.0000 7780.0725 4834.8864 20614.7533 295.3418 15779.8669 20657.1855 300.8851 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 1817.6600 3287.9738 3454.0262 698.5616 -39.6881 -1332.5273 0.0000 7781.3135 4901.0694 20568.3890 299.3846 15667.3196 20608.1788 298.9214 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 1827.6776 3351.6676 3411.9219 715.4816 -39.3703 -1363.7054 0.0000 7780.4280 4886.3794 20570.4803 298.4873 15684.1009 20607.1149 300.2748 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 1766.0129 3267.8106 3430.9577 703.9484 -38.5591 -1280.6944 0.0000 7781.9411 4944.4356 20575.8529 302.0336 15631.4173 20613.1327 299.1983 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 1766.2127 3364.2538 3415.1306 680.9854 -38.5701 -1337.0087 0.0000 7784.4153 4977.7075 20613.1264 304.0661 15635.4190 20650.4598 302.3715 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 1896.7264 3284.3925 3428.7742 706.7140 -38.9926 -1344.2487 0.0000 7792.7535 4973.3068 20699.4260 303.7973 15726.1193 20732.7983 302.3760 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 1847.4293 3340.6047 3418.7542 711.9415 -39.4080 -1328.1591 0.0000 7784.7741 4912.6963 20648.6330 300.0948 15735.9367 20690.0039 302.9122 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: 4714.66, 0.0127897/step Wall: 4748.06, 0.0128602/step, 0.485832 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 366000 1802.0165 3279.2246 3400.2119 707.5733 -39.0832 -1325.6499 0.0000 7788.6605 4916.7969 20529.7506 300.3453 15612.9537 20577.3342 300.1039 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 1825.2814 3325.6356 3401.7705 713.8244 -37.3904 -1341.7133 0.0000 7793.4242 4843.2358 20524.0681 295.8518 15680.8324 20561.1256 299.2120 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 1791.6028 3289.2603 3399.1067 701.5542 -37.7335 -1344.8179 0.0000 7796.2421 4858.1841 20453.3987 296.7649 15595.2147 20493.9801 297.3908 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 1807.3147 3238.3866 3413.6107 687.1819 -37.3677 -1327.0594 0.0000 7790.8649 4830.0644 20402.9962 295.0472 15572.9318 20442.8995 297.1050 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 1743.0779 3283.3575 3399.2554 725.9660 -38.8069 -1333.6527 0.0000 7785.3108 4873.0761 20437.5841 297.6746 15564.5080 20479.4328 295.6775 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 1815.7829 3259.2713 3416.3001 704.0911 -39.1926 -1302.8737 0.0000 7784.4612 4810.2516 20448.0919 293.8369 15637.8404 20487.2062 296.7157 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 1846.0614 3324.6439 3372.1190 704.3931 -38.0525 -1358.7485 0.0000 7791.8527 4821.9181 20464.1872 294.5496 15642.2691 20502.3345 297.4994 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 1772.4802 3302.9503 3393.4187 713.1794 -37.9500 -1322.6748 0.0000 7789.4195 4881.6690 20492.4923 298.1995 15610.8233 20537.5994 297.7585 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 1766.3116 3287.3935 3370.2272 683.3582 -38.2245 -1313.8759 0.0000 7788.9404 4938.2857 20482.4162 301.6580 15544.1305 20527.4187 298.5413 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 1828.7195 3327.9005 3413.4671 688.3995 -38.2718 -1350.9937 0.0000 7788.0800 4824.0466 20481.3478 294.6796 15657.3012 20518.5090 297.2337 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: 4727.45, 0.0127898/step Wall: 4760.92, 0.012862/step, 0.482326 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 367000 1775.2369 3262.9369 3417.2773 699.6340 -39.3305 -1347.2795 0.0000 7778.5284 4863.1194 20410.1228 297.0664 15547.0034 20453.2949 297.0479 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 1793.7850 3289.0160 3412.7669 683.8970 -39.7743 -1348.1141 0.0000 7784.5821 4850.1572 20426.3159 296.2746 15576.1587 20465.1416 296.8364 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 1771.6890 3288.0246 3454.7399 713.2369 -39.9736 -1361.0514 0.0000 7793.4073 4852.2643 20472.3368 296.4033 15620.0726 20510.8242 297.2600 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 1765.0000 3258.4920 3393.8501 704.7776 -38.5344 -1328.2174 0.0000 7788.6552 4947.5091 20491.5321 302.2214 15544.0230 20533.1028 299.2215 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 1812.9865 3251.3655 3421.4924 736.4414 -38.8269 -1368.1688 0.0000 7793.8795 4905.0356 20514.2052 299.6269 15609.1696 20551.3932 299.0802 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 1787.4052 3233.0164 3413.0915 706.7067 -38.0738 -1352.4470 0.0000 7793.2896 4895.3047 20438.2933 299.0325 15542.9886 20485.2470 296.3157 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 1775.9329 3285.2830 3395.1816 717.4969 -38.0991 -1326.0508 0.0000 7782.7801 4781.3488 20373.8734 292.0714 15592.5246 20415.7373 294.2585 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 1763.7911 3297.1790 3420.5810 676.3689 -39.3533 -1374.9877 0.0000 7782.3004 4821.2814 20347.1607 294.5107 15525.8793 20388.2763 294.5520 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 1834.6713 3295.7864 3390.4721 693.6704 -39.7667 -1404.1536 0.0000 7785.2620 4861.0510 20416.9927 296.9400 15555.9418 20453.5056 294.9011 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 1851.4188 3217.6683 3442.6943 703.7519 -39.3944 -1330.1030 0.0000 7773.9209 4841.0173 20460.9741 295.7163 15619.9568 20499.5090 296.4735 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: 4740.26, 0.0128023/step Wall: 4773.8, 0.0128734/step, 0.479178 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 368000 1812.9353 3368.4321 3433.3530 710.9314 -39.3851 -1402.9724 0.0000 7775.1719 4816.1720 20474.6382 294.1986 15658.4663 20513.7345 297.2122 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 1826.9187 3214.4162 3450.5188 699.0983 -38.1116 -1378.3638 0.0000 7780.0305 4944.9752 20499.4823 302.0666 15554.5071 20541.3880 298.3809 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 1773.0390 3316.3536 3424.1354 717.2998 -39.1105 -1358.6690 0.0000 7776.5903 4933.1431 20542.7818 301.3438 15609.6387 20589.7873 298.5511 LDB: ============= START OF LOAD BALANCING ============== 4777.74 LDB: ============== END OF LOAD BALANCING =============== 4777.74 LDB: =============== DONE WITH MIGRATION ================ 4777.74 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 1814.2468 3288.1622 3415.9692 731.1129 -38.1528 -1316.3079 0.0000 7772.8980 4846.7221 20514.6506 296.0648 15667.9285 20552.7579 298.6156 LDB: ============= START OF LOAD BALANCING ============== 4779.04 LDB: ============== END OF LOAD BALANCING =============== 4779.04 LDB: =============== DONE WITH MIGRATION ================ 4779.04 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 1771.5883 3343.1768 3410.9813 689.6595 -38.6948 -1313.4399 0.0000 7776.0961 4870.4191 20509.7864 297.5123 15639.3673 20549.5834 299.5226 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 1794.9898 3292.6280 3422.8070 704.3619 -39.3353 -1336.8480 0.0000 7779.4461 4798.3473 20416.3967 293.1098 15618.0495 20453.0596 296.3970 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 1791.8465 3318.6311 3424.5378 683.6098 -39.4879 -1378.1799 0.0000 7780.3101 4832.4147 20413.6822 295.1908 15581.2674 20458.1391 296.4125 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 1821.4055 3295.5982 3437.3821 700.8870 -40.5844 -1367.9834 0.0000 7781.2539 4904.0961 20532.0550 299.5695 15627.9589 20570.7566 296.7436 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 1731.4046 3339.4273 3420.3486 703.5928 -38.4329 -1325.2706 0.0000 7776.8927 4925.9864 20533.9490 300.9067 15607.9625 20570.0854 299.4825 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 1804.1780 3317.0333 3417.4521 695.5358 -37.7648 -1334.6122 0.0000 7766.9260 4815.9000 20444.6480 294.1820 15628.7481 20483.6040 297.9504 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: 4753.08, 0.0128233/step Wall: 4786.69, 0.0128963/step, 0.476448 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 369000 1736.5261 3340.4006 3430.4399 698.5180 -38.2984 -1359.9707 0.0000 7767.4999 4856.5019 20431.6174 296.6622 15575.1155 20471.0683 297.7692 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 1768.2129 3300.2818 3462.3338 706.4862 -39.1203 -1373.8689 0.0000 7779.1643 4894.2201 20497.7099 298.9662 15603.4898 20540.4512 296.1915 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 1803.5396 3275.2667 3440.7547 707.1279 -39.6017 -1297.1996 0.0000 7771.8561 4946.6294 20608.3731 302.1677 15661.7437 20645.9379 299.3557 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 1819.5856 3309.1077 3407.0991 730.9065 -38.6085 -1355.9583 0.0000 7776.2915 4933.0842 20581.5077 301.3402 15648.4235 20622.6843 301.5449 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 1769.8858 3307.5982 3483.2707 710.7303 -38.0924 -1352.5178 0.0000 7772.3560 4799.3165 20452.5472 293.1690 15653.2307 20490.7332 298.2859 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 1822.3630 3265.4417 3405.2222 710.3447 -37.8450 -1353.8227 0.0000 7788.4744 4824.4126 20424.5910 294.7020 15600.1784 20459.8816 296.2235 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 1798.8052 3254.2764 3379.2859 707.4218 -37.7546 -1355.7361 0.0000 7790.8543 4864.7468 20401.8997 297.1658 15537.1529 20443.7361 295.4332 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 1822.0385 3234.9730 3406.0469 692.0788 -38.2460 -1335.4179 0.0000 7796.1303 4872.8624 20450.4660 297.6616 15577.6035 20488.5249 297.9371 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 1798.1635 3258.0719 3396.9533 708.5983 -37.9597 -1330.3492 0.0000 7789.4262 4861.2188 20444.1231 296.9503 15582.9044 20478.2429 297.1604 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 1753.3808 3340.3895 3398.6515 699.9831 -38.6813 -1354.0183 0.0000 7792.5522 4854.6657 20446.9232 296.5500 15592.2576 20486.0731 296.5350 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: 4765.89, 0.0128078/step Wall: 4799.57, 0.0128787/step, 0.472218 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370000 1807.4011 3293.9440 3430.6589 697.1927 -38.2534 -1371.4930 0.0000 7787.8620 4859.5825 20466.8950 296.8503 15607.3125 20500.7974 296.2913 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 1790.8204 3276.9535 3371.6126 706.8638 -39.2150 -1329.6222 0.0000 7782.7886 4884.9468 20445.1485 298.3997 15560.2017 20482.5084 296.4625 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 1809.7915 3245.1367 3432.4249 713.8687 -39.2347 -1291.3490 0.0000 7779.3246 4821.2935 20471.2562 294.5114 15649.9627 20511.5698 297.7723 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 1783.8736 3307.4254 3443.5831 716.6750 -37.8528 -1361.6149 0.0000 7781.5828 4866.9207 20500.5929 297.2986 15633.6722 20538.2296 298.2785 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 1817.9065 3279.0387 3441.0542 741.7505 -38.3304 -1334.8521 0.0000 7776.1816 4882.4556 20565.2047 298.2476 15682.7491 20605.9492 299.3039 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 1848.5496 3263.2854 3398.2969 738.7520 -38.7739 -1355.7490 0.0000 7777.5073 4960.4917 20592.3600 303.0144 15631.8683 20635.9336 300.2306 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 1789.4637 3270.8489 3429.2333 716.8618 -38.8846 -1357.3252 0.0000 7778.5273 4997.2296 20585.9548 305.2586 15588.7252 20627.9393 301.6131 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 1853.5346 3234.2344 3427.7632 710.7253 -38.4325 -1338.6289 0.0000 7774.3583 4988.7914 20612.3457 304.7431 15623.5544 20649.5758 301.4208 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 1837.4380 3286.2660 3449.9753 748.1292 -38.0936 -1370.7025 0.0000 7780.3295 4933.1545 20626.4963 301.3445 15693.3418 20667.7980 300.1309 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 1858.3720 3244.1996 3439.3940 732.5836 -38.4112 -1315.3007 0.0000 7780.3690 4929.6894 20630.8957 301.1329 15701.2063 20666.9262 301.6702 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: 4778.68, 0.0127971/step Wall: 4812.44, 0.0128692/step, 0.468296 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 371000 1825.4422 3358.4576 3410.5863 670.9149 -38.8300 -1308.9711 0.0000 7775.0507 4925.2765 20617.9271 300.8633 15692.6506 20654.1018 301.3331 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 1764.2934 3334.6948 3407.6620 704.1164 -37.0894 -1327.3996 0.0000 7778.6799 4938.3664 20563.3239 301.6629 15624.9576 20607.9760 301.6319 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 1747.3298 3359.8602 3433.5564 711.8100 -39.2041 -1343.5424 0.0000 7779.0012 4872.2183 20521.0294 297.6222 15648.8111 20562.7636 300.1851 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 1851.8974 3297.7539 3411.8028 698.9820 -38.9157 -1363.5894 0.0000 7781.7619 4886.8371 20526.5300 298.5152 15639.6929 20566.5358 299.0252 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 1791.7373 3335.1248 3422.0102 713.7715 -37.7546 -1385.5907 0.0000 7782.3014 4903.9506 20525.5504 299.5606 15621.5998 20566.0982 298.2132 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 1768.4882 3291.8864 3414.9137 708.3755 -39.3033 -1367.2813 0.0000 7779.6346 4955.9003 20512.6142 302.7340 15556.7139 20553.3795 299.2925 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 1792.9164 3288.0989 3457.0879 741.4200 -39.3188 -1345.8381 0.0000 7773.1049 4859.4448 20526.9159 296.8419 15667.4712 20564.5380 298.7003 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 1851.2258 3199.1441 3458.2469 722.3523 -38.2541 -1370.0692 0.0000 7773.4433 4939.3624 20535.4515 301.7237 15596.0891 20578.8138 299.8308 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 1823.3108 3305.7424 3436.7718 728.2769 -37.9795 -1387.9668 0.0000 7772.7276 4920.5082 20561.3913 300.5720 15640.8831 20594.9941 300.0553 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 1832.0045 3274.6705 3416.8617 700.5994 -38.9822 -1374.1096 0.0000 7772.1900 4931.9833 20515.2177 301.2730 15583.2344 20558.2786 301.2310 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: 4791.5, 0.0128204/step Wall: 4825.33, 0.0128902/step, 0.465479 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 372000 1806.5597 3280.1661 3389.7705 713.3198 -39.6104 -1325.1561 0.0000 7770.0782 4889.4522 20484.5800 298.6750 15595.1279 20523.1363 298.6264 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 1789.7539 3292.6117 3407.5814 683.8917 -38.7796 -1351.8310 0.0000 7777.2372 4843.5359 20404.0013 295.8701 15560.4653 20442.2807 296.5648 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 1848.6151 3269.8110 3420.9683 679.4275 -38.4666 -1369.0618 0.0000 7774.3660 4852.3111 20437.9707 296.4062 15585.6596 20479.1762 297.2717 LDB: ============= START OF LOAD BALANCING ============== 4829.27 LDB: ============== END OF LOAD BALANCING =============== 4829.27 LDB: =============== DONE WITH MIGRATION ================ 4829.27 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 1792.7697 3299.2320 3402.9390 696.2194 -37.6643 -1360.4119 0.0000 7786.3090 4806.7558 20386.1486 293.6234 15579.3928 20422.7217 294.9681 LDB: ============= START OF LOAD BALANCING ============== 4830.58 LDB: ============== END OF LOAD BALANCING =============== 4830.58 LDB: =============== DONE WITH MIGRATION ================ 4830.58 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 1839.5301 3226.6619 3392.4773 706.6673 -37.7828 -1341.8309 0.0000 7783.4395 4904.0080 20473.1705 299.5641 15569.1624 20511.7207 296.6088 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 1808.8748 3291.7463 3398.3582 713.6828 -38.1796 -1329.3388 0.0000 7777.6185 4854.6501 20477.4122 296.5490 15622.7621 20508.3010 298.9341 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 1871.7176 3334.8971 3420.6209 682.3461 -38.5446 -1352.0343 0.0000 7780.4830 4833.5276 20533.0134 295.2588 15699.4858 20570.7457 297.6058 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 1849.7354 3284.6890 3405.8774 706.5487 -37.8940 -1292.3415 0.0000 7783.4369 4931.8053 20631.8572 301.2621 15700.0520 20670.0412 300.1470 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 1869.8873 3238.0314 3423.2107 694.3591 -38.6525 -1354.0976 0.0000 7792.2034 4959.0455 20583.9872 302.9261 15624.9417 20624.6171 301.7553 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 1829.8284 3263.9806 3426.9340 707.9600 -38.3894 -1341.4963 0.0000 7794.5976 4912.2667 20555.6815 300.0686 15643.4149 20594.3225 300.8035 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: 4804.32, 0.0128126/step Wall: 4838.22, 0.0128848/step, 0.461706 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 373000 1861.7955 3289.0029 3447.4657 728.8909 -39.1716 -1333.9494 0.0000 7786.1624 4852.1490 20592.3454 296.3963 15740.1964 20628.4291 301.5939 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 1868.6720 3190.0233 3441.3705 717.9193 -39.0035 -1337.4305 0.0000 7784.9087 4956.8218 20583.2815 302.7903 15626.4597 20624.4559 300.4848 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 1790.5867 3238.1599 3456.4904 691.1741 -39.1894 -1271.9789 0.0000 7777.6136 4913.4592 20556.3157 300.1414 15642.8565 20595.2171 300.4028 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 1855.5273 3254.7630 3459.8770 725.8298 -39.1294 -1357.4570 0.0000 7782.7163 4812.2350 20494.3621 293.9581 15682.1270 20536.0697 299.7620 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 1859.7678 3224.3173 3440.5942 708.3000 -39.2552 -1323.2241 0.0000 7775.6066 4876.6220 20522.7286 297.8912 15646.1066 20558.5146 297.2878 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 1855.1020 3290.8319 3445.7617 721.7586 -38.8721 -1401.0719 0.0000 7781.5170 4912.3651 20567.3923 300.0746 15655.0272 20605.8343 300.2292 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 1822.1735 3319.9500 3428.4975 729.8489 -38.1502 -1327.7837 0.0000 7776.0492 4944.2757 20654.8608 302.0239 15710.5852 20693.8049 301.3687 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 1867.5057 3328.0755 3432.9290 724.7651 -38.7426 -1369.2101 0.0000 7784.0591 4936.5011 20665.8828 301.5490 15729.3817 20708.5629 302.2891 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 1835.4053 3311.4861 3439.7443 687.6254 -38.7298 -1337.5010 0.0000 7779.3404 4975.8253 20653.1960 303.9511 15677.3706 20694.6716 303.9808 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 1823.3189 3310.5755 3461.5227 685.0166 -40.2051 -1308.4372 0.0000 7778.2437 4875.8231 20585.8582 297.8424 15710.0351 20620.0593 303.2203 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: 4817.12, 0.0128035/step Wall: 4851.09, 0.0128738/step, 0.457734 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 374000 1821.0620 3299.4861 3396.4656 691.1586 -39.8169 -1298.7592 0.0000 7772.2246 4922.0634 20563.8843 300.6670 15641.8209 20603.9474 301.3486 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 1815.7959 3262.8007 3427.4488 731.3560 -38.8645 -1356.6236 0.0000 7777.4302 4959.8755 20579.2190 302.9768 15619.3435 20623.8365 300.2177 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 1829.8610 3281.9054 3413.7097 703.5133 -38.0804 -1342.9588 0.0000 7788.4673 4953.5388 20589.9561 302.5897 15636.4173 20628.8060 301.7370 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 1827.9910 3308.7344 3426.4787 732.0377 -37.4665 -1327.6540 0.0000 7784.7329 4846.7456 20561.5998 296.0662 15714.8542 20596.4630 301.2583 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 1811.6189 3239.0454 3417.2436 731.4247 -38.2223 -1336.9398 0.0000 7789.5814 4891.4334 20505.1854 298.7960 15613.7519 20542.9657 299.1843 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 1862.9145 3276.1038 3446.0698 694.9373 -37.7761 -1369.7021 0.0000 7793.8318 4806.7395 20473.1184 293.6224 15666.3790 20507.0441 297.3672 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 1820.1335 3297.7694 3471.6355 698.0502 -37.7354 -1355.3277 0.0000 7789.5447 4784.4350 20468.5052 292.2599 15684.0702 20503.4817 296.9892 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 1772.2832 3217.8147 3406.1277 724.7574 -37.3428 -1352.1609 0.0000 7787.3208 4880.1051 20398.9053 298.1040 15518.8002 20441.3520 294.7306 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 1801.2621 3350.2034 3411.7605 691.7321 -37.7493 -1353.8638 0.0000 7784.5445 4826.0635 20473.9530 294.8028 15647.8895 20513.8745 296.7989 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 1806.6740 3264.7883 3415.7319 703.5735 -36.7406 -1374.0083 0.0000 7775.0600 4886.1647 20441.2437 298.4741 15555.0789 20476.9839 297.1126 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: 4829.9, 0.0127743/step Wall: 4863.94, 0.0128493/step, 0.453294 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 375000 1792.8517 3297.9143 3423.9129 677.9889 -37.2286 -1330.0066 0.0000 7775.9134 4881.1753 20482.5214 298.1694 15601.3461 20521.7475 296.2730 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 1808.4325 3318.9848 3424.1955 724.2271 -37.3018 -1388.1228 0.0000 7774.0546 4924.8207 20549.2906 300.8355 15624.4699 20591.5021 298.0334 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 1838.6378 3270.8538 3409.2873 717.8869 -38.4142 -1319.6378 0.0000 7776.5561 4921.2716 20576.4416 300.6187 15655.1700 20619.1988 300.7279 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 1764.5820 3350.7025 3394.0820 711.5606 -38.7307 -1325.3048 0.0000 7780.1455 4897.5492 20534.5863 299.1696 15637.0371 20574.0040 298.5471 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 1788.7684 3397.0274 3368.8268 690.0997 -39.4429 -1353.8149 0.0000 7779.3360 4917.3144 20548.1149 300.3769 15630.8006 20588.9650 301.2136 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 1778.1774 3279.5957 3391.9019 707.3359 -38.9874 -1349.0532 0.0000 7777.6079 4939.8723 20486.4506 301.7549 15546.5782 20528.0337 299.3069 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 1848.0749 3247.2261 3400.3439 686.5991 -39.3141 -1311.6641 0.0000 7778.4297 4834.0347 20443.7302 295.2897 15609.6955 20478.0734 296.0490 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 1777.1978 3412.6753 3391.5255 689.4365 -37.6393 -1378.3312 0.0000 7777.2316 4870.5522 20502.6484 297.5204 15632.0962 20538.5945 298.0279 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 1761.1636 3294.2517 3395.4160 691.1924 -37.5308 -1328.4716 0.0000 7772.5697 4911.8319 20460.4228 300.0420 15548.5910 20497.4557 298.2968 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 1796.4618 3230.6377 3398.2193 718.3239 -38.6487 -1308.1980 0.0000 7773.7679 4917.2089 20487.7728 300.3705 15570.5639 20527.3577 298.4836 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: 4842.67, 0.0127752/step Wall: 4876.79, 0.0128482/step, 0.449687 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 376000 1827.3439 3334.8956 3369.8732 734.4999 -36.9982 -1320.5106 0.0000 7782.7491 4803.6561 20495.5090 293.4340 15691.8529 20533.0877 298.2794 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 1800.1079 3337.6484 3393.7406 687.3301 -38.1046 -1349.4721 0.0000 7780.2140 4907.7380 20519.2023 299.7920 15611.4643 20559.3817 300.2606 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 1779.2790 3231.3433 3385.6765 716.4037 -38.4169 -1309.7759 0.0000 7778.7492 4918.8275 20462.0864 300.4694 15543.2589 20499.9152 297.8958 LDB: ============= START OF LOAD BALANCING ============== 4880.72 LDB: ============== END OF LOAD BALANCING =============== 4880.72 LDB: =============== DONE WITH MIGRATION ================ 4880.72 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 1791.7945 3327.2435 3399.0251 692.7900 -37.0543 -1361.3943 0.0000 7783.6467 4785.3681 20381.4193 292.3169 15596.0512 20420.8745 294.9913 LDB: ============= START OF LOAD BALANCING ============== 4882.03 LDB: ============== END OF LOAD BALANCING =============== 4882.03 LDB: =============== DONE WITH MIGRATION ================ 4882.03 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 1771.3343 3238.7672 3352.4904 714.4225 -37.4287 -1344.1437 0.0000 7777.2933 4904.2972 20377.0324 299.5818 15472.7353 20417.5104 295.4170 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 1765.1376 3273.1012 3367.4663 675.0815 -36.7962 -1315.0967 0.0000 7775.7814 4846.5060 20351.1812 296.0516 15504.6752 20387.2958 294.6608 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 1799.0195 3284.2210 3405.7181 700.3194 -37.6885 -1361.5547 0.0000 7778.1322 4920.0411 20488.2081 300.5435 15568.1670 20526.6710 296.4504 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 1802.3069 3326.1385 3414.6257 716.6672 -37.6929 -1333.5785 0.0000 7776.6406 4872.4871 20537.5947 297.6386 15665.1075 20578.3782 298.7343 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 1788.3173 3332.5932 3407.9688 694.4034 -38.4409 -1322.4441 0.0000 7773.9597 4888.6156 20524.9729 298.6238 15636.3574 20568.8174 300.1857 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 1786.5270 3316.9409 3441.0448 686.2307 -38.7032 -1358.6564 0.0000 7776.9314 4958.3882 20568.7033 302.8859 15610.3152 20611.7872 298.8004 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: 4855.48, 0.012808/step Wall: 4889.67, 0.0128789/step, 0.447184 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 377000 1831.8140 3343.8247 3400.3748 699.2504 -37.5793 -1335.2904 0.0000 7769.3849 4898.3260 20570.1051 299.2170 15671.7791 20610.0522 301.1695 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 1870.5110 3308.4976 3410.1548 697.1477 -37.9475 -1333.2359 0.0000 7771.5415 4923.5010 20610.1702 300.7548 15686.6692 20649.1549 300.0360 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 1838.6448 3356.4254 3432.4932 722.9264 -37.6740 -1347.3775 0.0000 7768.4913 4848.9143 20582.8438 296.1987 15733.9295 20621.5696 300.9520 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 1827.0440 3338.1781 3432.1318 697.3318 -37.7236 -1371.4405 0.0000 7770.2836 4885.4454 20541.2506 298.4302 15655.8052 20580.4861 301.9602 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 1818.0651 3328.9619 3467.9843 698.3249 -37.9984 -1351.2966 0.0000 7781.5440 4921.4331 20627.0184 300.6285 15705.5853 20667.5770 301.4452 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 1835.4042 3266.3864 3408.4352 720.4886 -38.1069 -1321.9224 0.0000 7784.6155 4930.3536 20585.6543 301.1734 15655.3007 20624.6950 302.9575 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 1801.5840 3257.5201 3434.1726 700.5575 -38.7096 -1358.9191 0.0000 7781.1724 4941.0111 20518.3890 301.8245 15577.3779 20556.5179 298.7064 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 1830.3794 3283.8193 3439.1194 678.3916 -38.8071 -1353.4269 0.0000 7787.3509 4923.2122 20550.0389 300.7372 15626.8267 20594.7835 299.3151 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 1838.2292 3310.9514 3409.7991 680.9583 -39.3676 -1331.9648 0.0000 7784.9534 4900.9577 20554.5168 299.3778 15653.5591 20593.9120 299.9681 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 1833.5501 3313.0250 3436.8703 710.8922 -39.6584 -1375.3782 0.0000 7785.1131 4893.3889 20557.8030 298.9154 15664.4141 20601.5037 300.5853 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: 4868.27, 0.0127962/step Wall: 4902.54, 0.0128705/step, 0.443318 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 378000 1818.0629 3305.4899 3413.0134 691.6716 -39.8446 -1373.4365 0.0000 7777.8006 4945.2018 20537.9592 302.0805 15592.7573 20576.6445 299.8042 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 1835.0650 3345.2602 3416.4729 675.8510 -39.4017 -1346.8507 0.0000 7776.8221 4981.0441 20644.2628 304.2699 15663.2187 20684.0725 301.2595 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 1807.2418 3395.2055 3444.1498 712.6612 -38.6548 -1352.7574 0.0000 7779.0190 4918.2181 20665.0832 300.4321 15746.8650 20702.9522 303.5698 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 1853.9840 3358.2325 3467.4987 702.7073 -38.5261 -1380.8738 0.0000 7780.0780 4929.1632 20672.2639 301.1007 15743.1007 20710.7214 304.0753 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 1801.8939 3356.6188 3431.5300 697.9823 -38.4909 -1357.7499 0.0000 7778.0122 4943.8060 20613.6025 301.9952 15669.7966 20656.7843 301.2239 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 1798.5828 3297.5984 3435.2272 738.6345 -38.6890 -1346.5698 0.0000 7769.5186 4931.2398 20585.5424 301.2276 15654.3026 20622.8624 301.8494 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 1834.9134 3296.1949 3439.8262 693.6809 -39.5634 -1343.7037 0.0000 7771.8299 4877.4279 20530.6061 297.9404 15653.1782 20574.8088 299.2944 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 1807.4540 3250.2639 3420.1673 697.5951 -39.5577 -1378.3000 0.0000 7774.9810 4921.2458 20453.8493 300.6171 15532.6035 20496.3065 298.1001 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 1834.5818 3288.3452 3390.0900 712.2887 -40.2437 -1342.2339 0.0000 7769.2183 4925.3172 20537.3636 300.8658 15612.0464 20576.4105 298.6239 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 1841.3532 3281.0068 3428.9897 691.2219 -40.2472 -1355.4956 0.0000 7775.4608 4865.7199 20488.0094 297.2253 15622.2896 20530.5067 299.1905 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: 4881.11, 0.0128351/step Wall: 4915.44, 0.0129085/step, 0.44104 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 379000 1834.0224 3283.0102 3431.3243 702.3290 -38.3105 -1295.8329 0.0000 7773.3343 4842.0879 20531.9647 295.7817 15689.8769 20570.1305 298.3218 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 1882.9391 3314.9634 3408.9401 692.9034 -39.2636 -1405.1934 0.0000 7781.3419 4879.8752 20516.5062 298.0899 15636.6310 20555.6389 297.8683 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 1823.5234 3270.1687 3398.1166 708.5156 -38.7292 -1356.8861 0.0000 7772.3448 4874.8465 20451.9002 297.7828 15577.0537 20491.2677 297.1595 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 1844.8208 3273.9055 3437.2658 695.6978 -39.2254 -1325.2579 0.0000 7771.2520 4890.6070 20549.0656 298.7455 15658.4586 20584.6088 299.4575 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 1805.2168 3258.7597 3460.0031 725.8124 -40.3246 -1368.6111 0.0000 7778.9086 4845.6045 20465.3695 295.9965 15619.7650 20504.4416 298.7509 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 1841.1285 3296.1517 3444.6447 730.7882 -40.0784 -1343.3292 0.0000 7777.1766 4777.2979 20483.7801 291.8239 15706.4821 20523.3468 297.3255 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 1818.1495 3307.7320 3435.8596 705.8085 -39.9929 -1372.7663 0.0000 7784.2417 4899.8481 20538.8802 299.3100 15639.0321 20577.6135 297.9658 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 1789.2929 3254.1327 3397.6259 716.6947 -39.5942 -1335.8913 0.0000 7776.5563 5003.8574 20562.6745 305.6635 15558.8171 20608.8545 299.7133 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 1763.7283 3319.1831 3460.1284 702.3361 -38.4759 -1356.9332 0.0000 7779.0416 4925.5836 20554.5921 300.8821 15629.0084 20596.6535 300.8911 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 1802.6418 3222.6845 3424.5469 704.4443 -38.9171 -1303.9855 0.0000 7777.0008 4878.2623 20466.6781 297.9914 15588.4158 20506.4804 300.4232 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: 4893.92, 0.0128063/step Wall: 4928.32, 0.0128789/step, 0.436452 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380000 1770.5002 3288.0292 3421.3362 747.7038 -39.2040 -1375.9127 0.0000 7776.4396 4879.3976 20468.2897 298.0608 15588.8921 20505.6464 297.6027 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 1761.0821 3292.7638 3418.7876 711.1753 -38.1218 -1342.4006 0.0000 7772.2725 4935.2873 20510.8463 301.4748 15575.5590 20551.8219 299.1238 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 1801.5931 3343.3091 3398.6209 704.7262 -38.2649 -1324.3264 0.0000 7772.3529 4935.1159 20593.1268 301.4643 15658.0109 20637.7455 300.0783 LDB: ============= START OF LOAD BALANCING ============== 4932.27 LDB: ============== END OF LOAD BALANCING =============== 4932.27 LDB: =============== DONE WITH MIGRATION ================ 4932.27 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 1784.1296 3374.3182 3403.5672 711.0849 -36.1907 -1354.4949 0.0000 7776.2202 4909.5330 20568.1675 299.9016 15658.6345 20613.8188 300.4924 LDB: ============= START OF LOAD BALANCING ============== 4933.58 LDB: ============== END OF LOAD BALANCING =============== 4933.58 LDB: =============== DONE WITH MIGRATION ================ 4933.58 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 1740.5136 3392.7509 3412.3298 683.4097 -38.1951 -1360.4137 0.0000 7775.2757 4874.0934 20479.7642 297.7368 15605.6707 20521.1458 298.0547 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 1789.2138 3298.0439 3382.7057 697.8375 -37.8055 -1306.0657 0.0000 7767.8646 4893.9423 20485.7366 298.9492 15591.7943 20519.0303 298.4291 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 1783.5403 3316.4473 3426.8983 663.7835 -36.9768 -1336.7309 0.0000 7769.1625 4912.6729 20498.7971 300.0934 15586.1242 20543.2685 298.2612 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 1811.4547 3337.0479 3411.1657 710.6591 -38.1279 -1339.6178 0.0000 7767.0910 4844.5668 20504.2395 295.9331 15659.6727 20543.9643 297.6342 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 1805.2939 3290.8457 3463.1533 706.7652 -37.9753 -1352.2062 0.0000 7767.3364 4924.1751 20567.3882 300.7960 15643.2130 20602.9444 299.6726 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 1795.5482 3324.1842 3416.3250 718.0377 -37.3857 -1335.6389 0.0000 7765.7101 4880.7874 20527.5680 298.1457 15646.7806 20570.2908 300.2789 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: 4906.75, 0.0128323/step Wall: 4941.23, 0.0129035/step, 0.433699 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 381000 1805.2017 3279.2349 3437.6622 699.1926 -36.7089 -1349.3435 0.0000 7770.0510 4988.2495 20593.5397 304.7100 15605.2902 20631.0248 299.1439 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 1831.8709 3309.5478 3421.3077 709.7938 -37.8445 -1342.1999 0.0000 7769.4842 4949.0721 20611.0321 302.3169 15661.9600 20652.6386 301.1871 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 1832.9521 3345.0840 3442.3829 686.8985 -38.9879 -1333.6965 0.0000 7773.9799 4913.7553 20622.3683 300.1595 15708.6130 20663.3769 302.3939 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 1809.7418 3308.9569 3465.7600 689.8073 -39.0815 -1366.3416 0.0000 7771.3090 4919.0053 20559.1571 300.4802 15640.1519 20598.0900 301.7294 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 1819.4268 3317.8637 3414.2861 693.5694 -38.2786 -1346.9329 0.0000 7775.2630 4896.9466 20532.1442 299.1328 15635.1976 20575.8010 298.3058 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 1846.9694 3318.4293 3432.1074 680.5344 -37.4489 -1370.5741 0.0000 7781.1253 4892.7036 20543.8465 298.8736 15651.1429 20578.5111 299.5080 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 1805.5776 3284.0125 3470.2982 693.5101 -37.5263 -1300.9394 0.0000 7767.5892 4922.9366 20605.4584 300.7204 15682.5218 20645.9282 300.5576 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 1856.6676 3308.5317 3455.0393 711.7286 -37.6803 -1325.5796 0.0000 7773.2436 4861.8050 20603.7558 296.9861 15741.9509 20642.2757 301.4194 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 1850.2280 3332.8542 3444.1340 703.5623 -38.6197 -1339.9446 0.0000 7774.8422 4857.3210 20584.3773 296.7122 15727.0563 20618.7911 300.7748 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 1806.1173 3270.4320 3423.4638 690.1688 -38.5850 -1349.2314 0.0000 7778.6498 4924.8797 20505.8950 300.8391 15581.0153 20542.7480 300.0750 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: 4919.55, 0.0128035/step Wall: 4954.1, 0.0128738/step, 0.429128 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 382000 1766.6489 3281.1820 3425.8772 723.7778 -37.9399 -1321.2100 0.0000 7772.1509 4878.8305 20489.3173 298.0261 15610.4868 20531.7690 299.8022 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 1804.7003 3375.6319 3415.4544 696.3216 -36.0338 -1386.9079 0.0000 7778.6427 4879.6918 20527.5009 298.0787 15647.8091 20564.8317 298.0656 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 1801.3373 3265.9433 3435.7064 724.6767 -36.4969 -1280.2022 0.0000 7772.1824 4946.4411 20629.5880 302.1562 15683.1469 20672.6444 300.9234 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 1824.1245 3373.5425 3420.3501 710.4777 -36.3216 -1352.6278 0.0000 7782.9472 4958.9932 20681.4858 302.9229 15722.4926 20718.1602 302.9352 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 1878.2860 3274.5305 3435.3149 725.5096 -37.1342 -1310.4451 0.0000 7772.8521 4847.4170 20586.3308 296.1072 15738.9138 20620.2872 300.6295 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 1852.5037 3311.8245 3446.8857 709.1863 -37.0254 -1379.6515 0.0000 7771.4308 4918.4388 20593.5930 300.4456 15675.1542 20636.1664 302.2434 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 1797.2826 3298.3258 3431.2991 704.6594 -37.2450 -1293.6844 0.0000 7762.7058 4930.7035 20594.0468 301.1948 15663.3432 20636.7497 301.8735 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 1841.1471 3356.3051 3406.5633 712.7320 -36.2526 -1325.0212 0.0000 7754.9734 4911.4490 20621.8961 300.0186 15710.4470 20660.0783 300.3465 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 1790.4815 3335.7939 3421.1453 702.8622 -36.5958 -1330.1491 0.0000 7758.7858 4914.7758 20557.0994 300.2219 15642.3235 20593.6963 299.2757 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 1862.4986 3392.0959 3384.2284 712.8321 -36.2021 -1385.1048 0.0000 7760.3638 4860.0444 20550.7564 296.8786 15690.7120 20590.9812 301.1889 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: 4932.33, 0.0127808/step Wall: 4966.95, 0.012853/step, 0.424862 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 383000 1839.4707 3289.8304 3420.8314 707.6747 -36.8364 -1356.9435 0.0000 7763.3537 4820.6346 20448.0157 294.4712 15627.3811 20488.8752 297.7008 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 1825.7484 3322.2673 3418.8625 707.7000 -37.9388 -1324.1703 0.0000 7759.1419 4869.4035 20541.0145 297.4503 15671.6110 20580.4860 298.0811 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 1818.9123 3303.0553 3406.1339 713.8991 -38.9185 -1324.6529 0.0000 7753.5743 4951.4762 20583.4797 302.4637 15632.0035 20626.8146 299.8674 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 1835.4846 3342.8005 3435.1337 711.9932 -37.8735 -1391.6600 0.0000 7756.6115 5001.8093 20654.2992 305.5384 15652.4898 20691.2570 301.7881 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 1810.0277 3378.0676 3450.0196 726.3776 -37.9412 -1317.3387 0.0000 7755.5956 4884.3295 20649.1377 298.3620 15764.8083 20689.7839 302.2057 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 1832.7945 3290.7607 3458.0275 699.2397 -38.7617 -1318.3233 0.0000 7758.3121 4956.2060 20638.2553 302.7526 15682.0493 20678.9952 303.4195 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 1785.2098 3233.5743 3416.1199 735.1071 -38.6984 -1342.4176 0.0000 7760.0887 5018.8983 20567.8821 306.5822 15548.9838 20611.4224 301.8364 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 1801.6319 3293.0878 3435.6129 690.4158 -38.1002 -1342.1131 0.0000 7763.9611 4864.6083 20469.1045 297.1573 15604.4962 20502.6782 299.5474 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 1785.8901 3301.2189 3408.7543 727.1433 -37.5357 -1340.8069 0.0000 7767.6064 4880.4848 20492.7552 298.1272 15612.2703 20534.8346 297.8042 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 1816.4753 3301.8820 3410.1643 713.0718 -36.9425 -1327.5104 0.0000 7775.6722 4931.2669 20584.0797 301.2292 15652.8127 20624.0637 298.6280 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: 4945.14, 0.0128036/step Wall: 4979.83, 0.0128767/step, 0.422069 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 384000 1803.2029 3284.1602 3382.6766 692.6322 -38.4960 -1351.1326 0.0000 7787.6029 4905.8956 20466.5419 299.6794 15560.6463 20505.9274 299.5821 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 1827.3326 3286.7894 3420.3746 679.3042 -38.1546 -1314.3767 0.0000 7777.5874 4916.1835 20555.0404 300.3078 15638.8569 20593.1345 298.7300 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 1790.8859 3325.5141 3395.6799 693.7737 -37.6222 -1288.4022 0.0000 7774.8001 4895.1626 20549.7918 299.0238 15654.6292 20586.6785 300.2788 LDB: ============= START OF LOAD BALANCING ============== 4983.77 LDB: ============== END OF LOAD BALANCING =============== 4983.77 LDB: =============== DONE WITH MIGRATION ================ 4983.77 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 1831.3729 3249.7259 3410.8536 723.1363 -36.6621 -1343.4585 0.0000 7781.1874 4880.1622 20496.3176 298.1075 15616.1555 20536.7281 299.0014 LDB: ============= START OF LOAD BALANCING ============== 4985.07 LDB: ============== END OF LOAD BALANCING =============== 4985.07 LDB: =============== DONE WITH MIGRATION ================ 4985.07 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 1803.5975 3299.9452 3402.0277 709.0607 -37.9591 -1308.7456 0.0000 7778.1369 4905.7276 20551.7908 299.6691 15646.0632 20595.3741 299.2849 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 1787.7618 3320.6373 3414.0259 693.2896 -37.2081 -1346.3637 0.0000 7781.0788 4896.6074 20509.8290 299.1120 15613.2216 20544.9313 299.9207 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 1852.3725 3287.5572 3397.7548 668.7235 -37.1430 -1313.3028 0.0000 7778.7337 4822.0532 20456.7491 294.5579 15634.6959 20494.5274 297.8766 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 1853.8840 3308.4322 3407.2255 713.8632 -37.0973 -1328.1208 0.0000 7780.3726 4846.3409 20544.9002 296.0415 15698.5594 20579.1730 298.3840 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 1813.9011 3343.8650 3413.8027 673.5291 -37.8485 -1326.5149 0.0000 7784.6120 4902.8613 20568.2079 299.4941 15665.3466 20613.2691 299.3616 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 1863.7627 3325.3043 3392.0238 688.1016 -38.0298 -1312.3152 0.0000 7778.4088 4923.9097 20621.1658 300.7798 15697.2561 20657.6842 301.4334 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: 4957.94, 0.0128053/step Wall: 4992.71, 0.0128765/step, 0.418488 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 385000 1808.9894 3305.9773 3399.4424 714.8556 -37.3886 -1356.4678 0.0000 7781.3182 4955.3382 20572.0649 302.6996 15616.7267 20610.5073 300.7973 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 1861.8137 3308.8872 3412.1018 687.3360 -37.3116 -1298.3763 0.0000 7784.1747 4872.0794 20590.7050 297.6137 15718.6255 20625.4423 301.6526 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 1882.0545 3257.7951 3407.2647 722.6703 -38.0507 -1327.6828 0.0000 7785.4413 4916.4435 20605.9360 300.3237 15689.4925 20646.2703 301.7841 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 1822.2713 3291.7853 3400.6735 715.6541 -38.5430 -1375.3430 0.0000 7784.0275 4976.6539 20577.1796 304.0017 15600.5257 20618.7993 301.0025 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 1884.1327 3284.4578 3405.2179 699.3590 -39.3976 -1259.6161 0.0000 7775.8341 4939.6342 20689.6221 301.7403 15749.9879 20733.1792 302.8348 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 1870.1508 3286.8680 3426.3289 711.0914 -38.5286 -1355.7079 0.0000 7781.2891 4921.4628 20602.9547 300.6303 15681.4919 20643.1041 300.5474 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 1810.7013 3275.2807 3417.5811 702.6255 -38.9288 -1330.6701 0.0000 7771.6019 4984.9284 20593.1201 304.5072 15608.1917 20638.1405 300.7023 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 1827.0465 3249.7672 3422.8308 719.8336 -37.7606 -1359.8589 0.0000 7777.4663 4960.3953 20559.7203 303.0086 15599.3250 20603.9197 300.8706 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 1842.1503 3268.0350 3429.4651 711.3777 -37.0341 -1304.2051 0.0000 7779.2792 4896.0803 20585.1485 299.0798 15689.0682 20625.3325 299.7495 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 1800.3764 3280.5487 3433.9754 713.9769 -35.6034 -1326.1336 0.0000 7782.5856 4899.6205 20549.3465 299.2961 15649.7261 20593.2492 300.2683 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: 4970.72, 0.0127786/step Wall: 5005.56, 0.0128505/step, 0.414072 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 386000 1830.2469 3313.9873 3425.5935 726.3264 -35.9533 -1321.2829 0.0000 7782.4460 4876.9978 20598.3618 297.9142 15721.3640 20638.0245 300.8842 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 1800.1312 3276.6204 3434.0939 717.3071 -36.6085 -1318.6893 0.0000 7784.4069 4921.5781 20578.8399 300.6374 15657.2618 20621.8653 300.0333 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 1822.2323 3333.8831 3420.7826 695.6641 -36.8667 -1367.4166 0.0000 7783.4476 4945.1494 20596.8757 302.0773 15651.7263 20639.6218 301.5014 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 1851.8619 3327.9856 3383.5196 681.7142 -37.4010 -1315.9534 0.0000 7784.1884 4857.5248 20533.4399 296.7246 15675.9152 20574.8951 301.1251 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 1764.8315 3298.2170 3419.5157 705.0425 -37.3367 -1322.1300 0.0000 7784.7671 4930.3107 20543.2178 301.1708 15612.9071 20588.4074 298.9878 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 1811.9762 3314.2799 3365.8351 682.6478 -37.3881 -1333.0199 0.0000 7788.4026 4903.4000 20496.1336 299.5270 15592.7336 20541.1017 297.8196 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 1821.9219 3316.6067 3417.4167 692.3421 -37.2165 -1361.4471 0.0000 7788.8732 4850.3570 20488.8539 296.2868 15638.4969 20521.2466 297.9948 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 1817.0251 3350.3136 3399.2428 676.4685 -37.6504 -1348.3578 0.0000 7785.1438 4819.0300 20461.2156 294.3732 15642.1856 20496.7607 297.2640 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 1822.7833 3310.3243 3413.9321 682.6956 -37.5909 -1374.3187 0.0000 7780.5471 4851.0969 20449.4699 296.3320 15598.3729 20482.7758 297.2028 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 1814.3781 3307.1544 3403.8797 699.9931 -38.1627 -1363.1299 0.0000 7774.8033 4864.9212 20463.8371 297.1765 15598.9159 20507.5244 296.0046 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: 4983.49, 0.012769/step Wall: 5018.4, 0.0128406/step, 0.410185 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 387000 1827.4853 3246.6098 3433.3659 679.7821 -37.4489 -1360.3100 0.0000 7770.5510 4946.0589 20506.0940 302.1328 15560.0351 20545.3136 297.7212 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 1855.2318 3346.9582 3432.2700 703.3793 -37.5061 -1376.4183 0.0000 7768.6564 4832.5566 20525.1279 295.1995 15692.5714 20566.7170 298.7186 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 1842.9902 3328.0598 3423.4229 671.5771 -38.4034 -1376.5400 0.0000 7770.6783 4970.5626 20592.3475 303.6296 15621.7849 20638.7039 299.9074 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 1837.9242 3332.6127 3402.7061 709.3738 -38.6277 -1361.3292 0.0000 7768.7557 4933.4405 20584.8560 301.3620 15651.4156 20626.7372 300.3793 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 1808.4532 3210.0324 3447.3425 709.2844 -37.9732 -1327.0291 0.0000 7759.6300 4943.1457 20512.8860 301.9549 15569.7403 20558.6731 299.4629 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 1806.4114 3267.5184 3388.2069 723.6777 -37.8253 -1359.8400 0.0000 7756.1288 5021.8528 20566.1307 306.7627 15544.2779 20607.8364 299.6466 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 1839.7755 3319.0588 3372.3609 711.3994 -37.5294 -1345.1163 0.0000 7759.6304 4893.4331 20513.0123 298.9181 15619.5792 20554.9133 299.5056 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 1899.1670 3276.0348 3437.8745 718.9073 -37.2746 -1343.3781 0.0000 7762.2984 4857.9396 20571.5688 296.7500 15713.6292 20609.4532 300.5903 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 1810.0768 3333.2465 3437.3190 702.3200 -37.4574 -1386.9462 0.0000 7762.9532 4905.1002 20526.6121 299.6308 15621.5119 20565.8126 298.8645 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 1756.0546 3324.6859 3386.8349 698.4256 -37.8518 -1370.0387 0.0000 7761.9796 4903.1143 20423.2044 299.5095 15520.0902 20464.7835 298.4143 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: 4996.31, 0.0128208/step Wall: 5031.29, 0.0128927/step, 0.408268 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 388000 1751.3649 3286.8955 3426.5524 698.7562 -38.4698 -1339.0997 0.0000 7753.9882 4856.9267 20396.9143 296.6881 15539.9876 20438.2364 296.1381 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 1819.9112 3211.1204 3443.1691 727.3107 -39.1729 -1367.7546 0.0000 7760.4895 4793.0117 20348.0852 292.7838 15555.0735 20383.8708 294.4053 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 1809.2997 3269.4458 3419.7869 712.6726 -38.2274 -1310.3293 0.0000 7759.0149 4812.8232 20434.4864 293.9940 15621.6633 20470.1220 295.1773 LDB: ============= START OF LOAD BALANCING ============== 5035.24 LDB: ============== END OF LOAD BALANCING =============== 5035.24 LDB: =============== DONE WITH MIGRATION ================ 5035.24 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 1793.4334 3298.0269 3422.4758 707.9164 -38.3896 -1371.2624 0.0000 7769.1094 4944.5849 20525.8948 302.0428 15581.3099 20566.9882 299.0702 LDB: ============= START OF LOAD BALANCING ============== 5036.55 LDB: ============== END OF LOAD BALANCING =============== 5036.55 LDB: =============== DONE WITH MIGRATION ================ 5036.55 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 1766.7011 3350.5698 3392.8298 717.9035 -38.8619 -1374.4491 0.0000 7769.8423 4945.5358 20530.0711 302.1008 15584.5353 20571.5118 299.7932 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 1734.1878 3335.7382 3401.5330 690.5768 -39.5948 -1330.6628 0.0000 7772.3834 4918.6403 20482.8019 300.4579 15564.1616 20521.9492 298.2126 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 1829.8760 3334.6425 3439.9213 707.7880 -38.8134 -1332.3817 0.0000 7781.1964 4729.9694 20452.1984 288.9329 15722.2290 20489.0449 296.0503 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 1809.3787 3234.2922 3401.1762 724.6278 -39.0068 -1314.8536 0.0000 7771.1089 4883.0968 20469.8203 298.2867 15586.7235 20509.9263 295.3300 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 1809.1971 3242.0659 3415.5069 700.7812 -38.7510 -1261.3667 0.0000 7766.9986 4777.0234 20411.4554 291.8072 15634.4320 20450.1537 295.8213 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 1796.4735 3288.7457 3423.4598 696.4623 -38.3856 -1333.2693 0.0000 7772.3723 4824.7586 20430.6173 294.7231 15605.8586 20467.8844 294.8720 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: 5009.12, 0.0128137/step Wall: 5044.18, 0.0128848/step, 0.404441 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 389000 1808.4201 3248.2127 3405.8436 692.9293 -39.1461 -1317.7831 0.0000 7772.9981 4830.7006 20402.1751 295.0861 15571.4745 20440.7273 295.3937 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 1824.4675 3287.4649 3424.6581 724.9930 -39.4157 -1331.7963 0.0000 7777.9482 4865.3257 20533.6454 297.2012 15668.3196 20568.8786 297.7525 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 1776.3008 3355.2459 3407.3760 708.1679 -39.7961 -1284.2162 0.0000 7783.8768 4783.1977 20490.1529 292.1843 15706.9552 20528.1210 298.1413 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 1840.8071 3277.4035 3440.0926 714.0702 -38.4334 -1353.2834 0.0000 7784.2201 4814.5863 20479.4630 294.1017 15664.8768 20516.4751 297.9525 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 1824.7797 3363.1180 3408.4253 690.0802 -38.5150 -1315.6146 0.0000 7777.6935 4867.7276 20577.6947 297.3479 15709.9671 20615.9778 300.4678 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 1811.3435 3270.3294 3428.5738 714.2096 -38.6816 -1348.7743 0.0000 7784.0071 4884.0325 20505.0400 298.3439 15621.0076 20547.5420 298.1645 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 1797.1487 3293.5528 3409.3571 681.4166 -38.8738 -1335.6988 0.0000 7782.7696 4863.2509 20452.9231 297.0744 15589.6722 20488.9741 297.8722 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 1792.4154 3274.9266 3392.1265 686.5741 -39.1324 -1359.1717 0.0000 7780.4478 4901.8651 20430.0513 299.4332 15528.1863 20468.1405 296.1578 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 1822.4285 3267.5536 3394.4850 700.1664 -39.0338 -1315.8017 0.0000 7769.0087 4859.5924 20458.3991 296.8510 15598.8067 20491.9158 297.1835 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 1889.4764 3249.7337 3418.9324 720.7082 -39.3832 -1343.4619 0.0000 7768.4235 4794.4342 20458.8632 292.8707 15664.4290 20494.7244 298.4598 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: 5021.89, 0.0127707/step Wall: 5057.02, 0.0128439/step, 0.399587 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390000 1722.5621 3290.1405 3426.7161 716.7398 -38.4360 -1354.4476 0.0000 7764.4606 4894.3636 20422.0990 298.9750 15527.7354 20462.5452 297.6094 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 1822.1354 3237.1295 3391.2862 731.1611 -39.0275 -1335.9187 0.0000 7769.5081 4857.7516 20434.0257 296.7385 15576.2741 20473.6743 296.0767 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 1777.2175 3313.2443 3438.9510 723.7514 -39.3756 -1362.4864 0.0000 7774.3654 4869.1017 20494.7693 297.4318 15625.6675 20529.9702 296.4238 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 1835.7736 3239.6808 3439.0503 712.0131 -40.1433 -1360.6363 0.0000 7788.8786 4881.2888 20495.9056 298.1763 15614.6167 20536.4363 297.4875 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 1812.5395 3345.2920 3394.6330 701.7341 -40.7099 -1347.4532 0.0000 7786.6473 4880.2193 20532.9020 298.1110 15652.6827 20574.8639 298.3929 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 1813.6047 3261.6492 3409.9581 719.1422 -40.4963 -1343.5295 0.0000 7782.8031 4976.1365 20579.2680 303.9701 15603.1315 20621.4820 299.7004 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 1841.9558 3328.3885 3406.0663 689.1014 -38.8740 -1337.3946 0.0000 7780.3845 4958.3694 20627.9973 302.8848 15669.6279 20665.3166 301.2715 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 1822.2100 3283.6365 3435.9960 692.6919 -38.7370 -1318.5339 0.0000 7777.8126 5004.8650 20659.9411 305.7250 15655.0761 20701.6918 303.6938 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 1842.7991 3260.7111 3440.2374 703.6460 -39.4772 -1341.8871 0.0000 7777.1347 4996.5836 20639.7476 305.2191 15643.1639 20680.1899 303.2783 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 1832.1890 3347.8433 3425.0331 714.3249 -38.4491 -1305.4429 0.0000 7779.3651 4961.7108 20716.5741 303.0889 15754.8634 20760.8696 304.1054 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: 5034.68, 0.0127854/step Wall: 5069.87, 0.0128557/step, 0.396383 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 391000 1849.7769 3331.6870 3447.1882 679.3368 -38.5103 -1336.9367 0.0000 7779.1361 4930.2289 20641.9069 301.1658 15711.6780 20687.4698 303.2091 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 1827.3051 3355.6365 3399.6301 688.1646 -38.0557 -1292.8977 0.0000 7781.4114 4969.2406 20690.4348 303.5489 15721.1942 20728.3496 302.2099 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 1770.0809 3409.0054 3435.5724 708.6722 -38.3473 -1336.2086 0.0000 7784.7651 4960.6329 20694.1729 303.0231 15733.5400 20733.7391 302.4252 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 1863.6249 3300.1970 3407.4486 708.0840 -39.2669 -1364.7042 0.0000 7787.3632 4932.2737 20595.0203 301.2907 15662.7465 20639.7191 301.3626 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 1829.6543 3310.2733 3388.6467 702.9371 -39.2079 -1345.8810 0.0000 7787.9347 4972.7165 20607.0736 303.7612 15634.3571 20649.6167 300.7902 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 1857.8357 3246.3760 3399.8744 719.5619 -38.2572 -1315.6341 0.0000 7786.7854 4957.7629 20614.3050 302.8478 15656.5422 20650.5934 300.9124 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 1848.7956 3288.0774 3403.7518 692.9074 -39.5776 -1301.3487 0.0000 7779.4593 5010.6789 20682.7439 306.0802 15672.0651 20721.0212 303.8997 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 1771.6837 3352.5784 3466.5959 718.8080 -38.2166 -1326.6349 0.0000 7783.3368 4897.3244 20625.4757 299.1558 15728.1513 20666.7047 301.4071 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 1889.7725 3361.9964 3448.5819 725.0819 -38.1405 -1392.7784 0.0000 7784.4971 4841.7727 20620.7837 295.7624 15779.0110 20657.7965 301.1956 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 1830.7668 3276.8461 3429.5148 706.3348 -38.6158 -1331.8620 0.0000 7786.1929 4957.6526 20616.8302 302.8410 15659.1776 20657.1809 301.0238 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: 5047.45, 0.0127741/step Wall: 5082.72, 0.0128472/step, 0.392553 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 392000 1800.9959 3336.8101 3462.3298 717.9702 -38.9686 -1332.3704 0.0000 7785.6181 4919.3099 20651.6951 300.4988 15732.3852 20693.4654 303.2427 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 1865.7299 3287.1996 3454.5110 709.7863 -39.0721 -1321.4958 0.0000 7783.7860 4962.4588 20702.9036 303.1346 15740.4448 20741.4482 302.4614 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 1774.6175 3340.1096 3431.5903 735.0925 -39.7750 -1342.3409 0.0000 7782.4418 4953.8867 20635.6226 302.6110 15681.7359 20675.8035 301.8887 LDB: ============= START OF LOAD BALANCING ============== 5086.66 LDB: ============== END OF LOAD BALANCING =============== 5086.66 LDB: =============== DONE WITH MIGRATION ================ 5086.66 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 1825.4480 3333.0376 3461.2433 682.0739 -38.2798 -1348.8992 0.0000 7780.4871 4929.5680 20624.6790 301.1255 15695.1110 20672.2670 302.5772 LDB: ============= START OF LOAD BALANCING ============== 5087.97 LDB: ============== END OF LOAD BALANCING =============== 5087.97 LDB: =============== DONE WITH MIGRATION ================ 5087.97 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 1826.6623 3254.4755 3450.3211 701.7285 -38.8075 -1329.1721 0.0000 7778.3282 4917.2098 20560.7456 300.3705 15643.5358 20598.4788 300.6829 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 1813.0776 3301.9165 3391.2091 705.6644 -39.6605 -1349.9536 0.0000 7782.7714 4922.4868 20527.5116 300.6929 15605.0248 20565.2653 299.2495 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 1824.4031 3253.2822 3428.6645 749.5839 -39.3514 -1326.6791 0.0000 7778.1968 4877.9167 20546.0167 297.9703 15668.1000 20584.7697 298.8275 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 1852.9929 3382.2412 3414.1099 680.4210 -38.5627 -1368.5135 0.0000 7776.1983 4947.4299 20646.3171 302.2166 15698.8872 20681.1194 301.6492 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 1828.9164 3327.1642 3445.7422 701.3871 -38.9582 -1341.7681 0.0000 7780.6888 4969.1058 20672.2781 303.5406 15703.1724 20717.6260 302.9548 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 1844.0706 3301.5496 3433.6257 753.3896 -39.4637 -1338.2375 0.0000 7781.9562 4942.7724 20679.6629 301.9320 15736.8905 20716.7599 302.9659 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: 5060.27, 0.0128179/step Wall: 5095.61, 0.0128894/step, 0.390263 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 393000 1853.6479 3291.0736 3409.9054 722.4796 -38.0141 -1342.1493 0.0000 7782.5274 4891.9952 20571.4657 298.8303 15679.4705 20605.1723 301.7708 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 1812.8067 3332.9878 3407.9778 695.5481 -37.0563 -1327.2805 0.0000 7787.5892 4892.2270 20564.7998 298.8445 15672.5728 20608.4239 299.5309 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 1814.1706 3276.0266 3427.7307 720.1284 -36.9559 -1335.2866 0.0000 7777.9970 4881.6957 20525.5067 298.2011 15643.8109 20567.3089 299.4059 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 1760.2859 3275.3208 3420.6911 719.3425 -36.8713 -1323.4374 0.0000 7774.8954 4940.4553 20530.6821 301.7905 15590.2268 20573.0449 298.4705 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 1780.0433 3224.9945 3421.2361 711.6314 -37.5344 -1350.3905 0.0000 7776.6181 4972.1022 20498.7007 303.7237 15526.5985 20541.2980 300.2732 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 1842.6620 3301.0555 3394.1163 734.9963 -37.2847 -1379.7052 0.0000 7778.8559 4806.5201 20441.2161 293.6090 15634.6960 20478.7919 297.7401 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 1850.6142 3209.5551 3416.7851 726.0077 -38.4041 -1304.6692 0.0000 7776.0766 4838.8407 20474.8062 295.5833 15635.9655 20518.2727 297.5778 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 1754.9071 3264.2822 3410.5890 717.8407 -38.9654 -1292.8728 0.0000 7778.0330 4866.6508 20460.4646 297.2821 15593.8137 20495.2480 297.5105 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 1806.3655 3225.0530 3391.4141 719.5624 -38.4292 -1296.9044 0.0000 7775.8901 4872.1230 20455.0746 297.6164 15582.9517 20493.1968 296.2358 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 1735.1820 3274.3473 3424.2735 701.6350 -38.0518 -1317.7027 0.0000 7786.2412 4885.5799 20451.5044 298.4384 15565.9245 20493.6788 297.4386 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: 5073.05, 0.0127781/step Wall: 5108.46, 0.012849/step, 0.385471 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 394000 1785.8947 3313.7012 3414.7174 695.9857 -36.9076 -1349.8713 0.0000 7780.5086 4908.2223 20512.2510 299.8215 15604.0288 20548.2251 296.7294 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 1781.7029 3293.3681 3394.3170 723.8840 -37.6499 -1320.9934 0.0000 7783.4938 4867.0917 20485.2142 297.3091 15618.1225 20524.3552 298.5631 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 1823.1253 3336.1736 3402.4939 703.2821 -38.5540 -1361.0792 0.0000 7783.5674 4825.1099 20474.1188 294.7446 15649.0089 20508.8683 297.5026 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 1818.1268 3279.5419 3412.0930 706.0060 -38.5804 -1346.7060 0.0000 7779.5753 4865.4533 20475.5099 297.2090 15610.0566 20517.2625 298.1907 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 1814.6946 3295.6180 3408.3962 672.9772 -38.5843 -1294.4746 0.0000 7783.1469 4841.6873 20483.4613 295.7572 15641.7740 20524.4660 297.0721 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 1835.7893 3298.1243 3430.1062 719.5311 -39.2624 -1329.7951 0.0000 7779.1133 4855.2965 20548.9032 296.5885 15693.6067 20585.1531 298.1328 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 1838.9751 3321.3539 3404.3092 704.2351 -38.6598 -1346.5786 0.0000 7779.4287 4886.1236 20549.1872 298.4716 15663.0636 20588.4103 299.3701 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 1799.7407 3269.4649 3418.6135 724.4169 -37.7255 -1326.3723 0.0000 7775.9942 4924.0889 20548.2214 300.7908 15624.1325 20588.0401 300.4486 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 1859.8376 3237.1814 3421.1535 714.2350 -38.0245 -1324.8154 0.0000 7785.3299 4883.4253 20538.3228 298.3068 15654.8975 20574.3011 300.3528 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 1785.2023 3348.6276 3425.6271 701.1156 -38.5168 -1342.3141 0.0000 7786.8852 4866.7384 20533.3652 297.2875 15666.6268 20571.8103 299.2167 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: 5085.85, 0.0127978/step Wall: 5121.33, 0.0128712/step, 0.382562 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 395000 1871.1070 3326.5254 3398.6211 707.3297 -39.1893 -1330.3356 0.0000 7779.2149 4836.7591 20550.0323 295.4562 15713.2732 20584.7967 299.7378 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 1839.9624 3325.8696 3389.1438 701.2964 -38.0700 -1333.9873 0.0000 7784.7031 4855.3215 20524.2396 296.5901 15668.9181 20564.1097 298.6342 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 1810.8955 3247.5324 3462.6489 728.8763 -38.0937 -1341.8753 0.0000 7783.9587 4865.7570 20519.6997 297.2275 15653.9428 20559.9013 298.7340 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 1784.3937 3292.5139 3439.0136 717.1359 -37.2286 -1355.5771 0.0000 7794.1582 4882.5943 20517.0040 298.2560 15634.4096 20553.8349 297.9808 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 1856.5555 3232.9184 3439.5611 730.2913 -38.0999 -1362.1415 0.0000 7788.6251 4859.2523 20506.9622 296.8302 15647.7099 20543.3299 297.8673 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 1778.6207 3283.6486 3417.2646 695.7809 -36.9064 -1328.7407 0.0000 7776.7581 4882.6129 20469.0387 298.2572 15586.4258 20506.6654 296.6819 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 1810.0151 3242.3950 3434.8000 744.8795 -37.7242 -1342.7645 0.0000 7772.2437 4861.0212 20484.8658 296.9382 15623.8445 20522.1132 297.7878 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 1817.3218 3274.6363 3415.3749 715.0461 -38.0319 -1383.9965 0.0000 7778.3731 4966.2651 20544.9888 303.3671 15578.7237 20586.9079 299.0895 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 1837.2454 3259.2765 3426.4040 676.1889 -38.1937 -1339.2901 0.0000 7778.6293 4922.4133 20522.6736 300.6884 15600.2603 20561.3832 299.4274 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 1770.2939 3300.8575 3400.7683 715.7300 -38.0317 -1325.2975 0.0000 7778.9796 4905.8265 20509.1265 299.6752 15603.3000 20552.0974 298.9535 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: 5098.64, 0.0127945/step Wall: 5134.2, 0.0128655/step, 0.378817 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 396000 1836.3386 3284.6924 3442.1466 701.4022 -38.1690 -1340.8484 0.0000 7779.9107 4875.1911 20540.6643 297.8038 15665.4732 20576.3850 298.3955 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 1818.6320 3184.5285 3433.9658 715.2624 -38.7881 -1324.3092 0.0000 7787.7345 4928.1257 20505.1517 301.0373 15577.0260 20547.2306 300.1029 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 1784.7318 3299.2477 3424.5711 702.8776 -38.0869 -1322.9981 0.0000 7786.0902 4905.7916 20542.2249 299.6731 15636.4334 20584.6900 299.5359 LDB: ============= START OF LOAD BALANCING ============== 5138.13 LDB: ============== END OF LOAD BALANCING =============== 5138.13 LDB: =============== DONE WITH MIGRATION ================ 5138.13 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 1774.4173 3326.0472 3399.0314 718.2027 -37.8995 -1313.3176 0.0000 7780.6593 4916.6163 20563.7571 300.3343 15647.1408 20598.0693 300.0536 LDB: ============= START OF LOAD BALANCING ============== 5139.44 LDB: ============== END OF LOAD BALANCING =============== 5139.44 LDB: =============== DONE WITH MIGRATION ================ 5139.44 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 1800.3155 3309.2562 3438.7455 716.4573 -37.8279 -1313.9841 0.0000 7775.4607 4925.4809 20613.9041 300.8758 15688.4232 20651.5941 300.8691 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 1826.9718 3302.4728 3404.0390 708.2217 -37.5516 -1345.0729 0.0000 7778.1620 4958.4119 20595.6547 302.8874 15637.2428 20635.6164 300.7495 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 1863.5637 3330.6724 3429.6883 697.6164 -37.8258 -1367.9071 0.0000 7784.2637 4894.3918 20594.4635 298.9767 15700.0716 20634.7979 300.2937 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 1813.1001 3344.1685 3382.3174 683.1656 -38.6816 -1385.8925 0.0000 7785.9277 4922.4338 20506.5390 300.6897 15584.1053 20549.2228 301.2857 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 1850.5291 3253.4754 3401.9833 715.7317 -37.8477 -1335.2729 0.0000 7790.5367 4903.4165 20542.5521 299.5280 15639.1356 20586.9982 297.8185 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 1819.6238 3334.0385 3398.3866 699.1396 -37.6584 -1363.6845 0.0000 7782.8995 4962.0739 20594.8191 303.1111 15632.7451 20639.5739 301.4042 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: 5111.46, 0.012819/step Wall: 5147.09, 0.012891/step, 0.375987 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 397000 1857.1445 3303.4875 3433.2240 682.3417 -37.7242 -1313.5818 0.0000 7779.1067 4894.4304 20598.4287 298.9790 15703.9984 20638.2295 302.0649 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 1844.9732 3276.4040 3398.3248 701.2031 -37.0231 -1289.1816 0.0000 7773.4182 4957.5754 20625.6940 302.8363 15668.1187 20661.2663 300.2657 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 1810.7345 3292.7006 3435.3815 690.7455 -37.1336 -1336.0898 0.0000 7775.3412 5014.0929 20645.7729 306.2887 15631.6800 20689.7199 302.4891 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 1900.7990 3363.6020 3398.6869 700.2863 -38.2849 -1351.2380 0.0000 7779.1674 4918.9765 20671.9954 300.4785 15753.0188 20706.8676 301.9073 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 1867.3142 3286.4519 3414.2460 724.6154 -38.2056 -1337.6012 0.0000 7772.7971 4979.3483 20668.9661 304.1663 15689.6179 20716.3887 304.3881 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 1752.6714 3265.9483 3453.8457 711.0463 -36.9042 -1318.3435 0.0000 7778.1361 4981.7811 20588.1813 304.3149 15606.4002 20632.2155 301.9609 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 1893.3809 3302.3578 3443.2562 695.9622 -36.8648 -1325.1296 0.0000 7775.4560 4910.1981 20658.6167 299.9422 15748.4186 20700.5607 301.9230 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 1850.5976 3309.7396 3406.1977 716.7379 -37.8181 -1330.5981 0.0000 7782.2037 4975.4435 20672.5038 303.9278 15697.0603 20713.8989 302.5809 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 1838.8947 3285.5062 3431.2324 722.5948 -37.6120 -1295.9375 0.0000 7780.0924 4922.2933 20647.0642 300.6811 15724.7709 20684.7569 302.9451 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 1839.8472 3383.8059 3392.7868 666.5553 -37.3436 -1325.7861 0.0000 7779.9587 4963.4160 20663.2402 303.1931 15699.8243 20706.9371 302.9298 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: 5124.26, 0.0127993/step Wall: 5159.96, 0.0128703/step, 0.371809 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 398000 1836.0984 3289.3235 3388.8715 707.2292 -37.0638 -1318.9306 0.0000 7788.8506 4976.2531 20630.6320 303.9772 15654.3789 20665.7119 303.2240 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 1878.0260 3346.6261 3431.8031 682.3710 -37.0631 -1342.1451 0.0000 7790.7215 4845.8441 20596.1835 296.0111 15750.3394 20636.4968 301.2343 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 1799.6864 3236.0654 3417.6590 705.7384 -37.1629 -1317.4442 0.0000 7793.5750 4977.7309 20575.8479 304.0675 15598.1170 20619.5179 299.7970 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 1838.4159 3315.0158 3433.0963 688.1947 -38.6177 -1347.2521 0.0000 7800.4483 4853.3834 20542.6845 296.4717 15689.3011 20579.7035 300.4918 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 1850.0117 3270.5740 3405.5563 676.2155 -38.2967 -1310.5462 0.0000 7795.9186 4899.5008 20548.9340 299.2888 15649.4332 20588.0439 300.5444 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 1853.8398 3277.3883 3439.8008 687.4976 -38.4273 -1406.8881 0.0000 7804.3385 4919.4397 20536.9894 300.5068 15617.5497 20575.9778 298.7965 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 1850.0389 3223.4707 3414.8096 720.5243 -38.6979 -1337.2543 0.0000 7793.5067 4894.6425 20521.0404 298.9920 15626.3979 20556.0315 298.3608 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 1863.5835 3321.6072 3422.1575 699.8222 -38.8772 -1365.8461 0.0000 7795.3665 4881.6572 20579.4707 298.1988 15697.8135 20620.8709 298.8104 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 1850.3311 3295.6709 3440.6713 695.2796 -38.2850 -1345.6305 0.0000 7790.9341 4901.9409 20590.9124 299.4378 15688.9715 20636.9298 301.2430 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 1807.9170 3312.3742 3421.5069 713.1033 -39.1389 -1324.6529 0.0000 7777.4684 4956.3169 20624.8950 302.7594 15668.5780 20664.9391 301.1053 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: 5137.04, 0.0127829/step Wall: 5172.81, 0.0128547/step, 0.367788 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 399000 1831.1270 3255.6384 3462.2889 691.9378 -39.2937 -1311.5460 0.0000 7777.9266 4957.1628 20625.2419 302.8111 15668.0791 20664.2391 303.5205 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 1866.1760 3304.9443 3418.9496 693.7858 -39.0780 -1362.4447 0.0000 7786.3523 4931.0405 20599.7258 301.2154 15668.6853 20633.4373 302.0365 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 1778.9643 3351.6338 3402.5646 667.4629 -39.5414 -1330.0383 0.0000 7779.7384 4989.0545 20599.8387 304.7592 15610.7842 20637.2723 302.3305 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 1835.9304 3348.8410 3417.3175 688.3095 -38.8111 -1320.2137 0.0000 7780.6124 4859.1841 20571.1703 296.8260 15711.9861 20616.2005 300.2722 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 1886.8341 3300.1045 3426.9666 701.8072 -39.4675 -1334.5000 0.0000 7779.9552 4896.0012 20617.7013 299.0750 15721.7001 20653.1614 301.9297 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 1791.3698 3294.3017 3416.8596 706.6758 -39.8331 -1369.0424 0.0000 7788.2646 4925.0428 20513.6389 300.8490 15588.5962 20552.6978 300.6405 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 1845.6253 3287.9416 3452.2851 701.9461 -38.9992 -1333.5628 0.0000 7783.4267 4883.7610 20582.4239 298.3273 15698.6628 20622.2151 300.0250 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 1859.1445 3289.7622 3461.4562 734.7941 -39.0350 -1362.6004 0.0000 7788.9855 4930.5671 20663.0740 301.1865 15732.5069 20704.6754 302.9161 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 1880.4190 3293.2547 3457.6175 696.5467 -37.6935 -1337.6075 0.0000 7786.1919 4920.4633 20659.1921 300.5693 15738.7289 20698.4995 302.1828 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 1855.1640 3344.9411 3464.2583 704.2348 -37.3543 -1349.6486 0.0000 7783.3115 4898.6444 20663.5513 299.2365 15764.9069 20701.6737 301.9908 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: 5149.86, 0.0128142/step Wall: 5185.7, 0.0128853/step, 0.365084 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400000 1840.3773 3311.9004 3421.6165 769.4907 -38.2018 -1339.5187 0.0000 7783.6644 4960.2615 20709.5903 303.0004 15749.3288 20750.4607 302.7946 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 1842.6262 3353.2677 3429.7251 681.1619 -37.1524 -1340.1874 0.0000 7786.8010 4882.6336 20598.8757 298.2584 15716.2421 20640.4639 302.0075 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 1821.9935 3274.3516 3411.2848 698.3356 -36.8288 -1299.5331 0.0000 7781.5855 4952.4131 20603.6021 302.5210 15651.1890 20649.3211 300.5243 LDB: ============= START OF LOAD BALANCING ============== 5189.64 LDB: ============== END OF LOAD BALANCING =============== 5189.64 LDB: =============== DONE WITH MIGRATION ================ 5189.64 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 1779.6544 3315.6961 3432.4091 745.3462 -36.3496 -1357.4502 0.0000 7789.0358 4976.0503 20644.3921 303.9648 15668.3418 20685.9002 301.7461 LDB: ============= START OF LOAD BALANCING ============== 5190.94 LDB: ============== END OF LOAD BALANCING =============== 5190.94 LDB: =============== DONE WITH MIGRATION ================ 5190.94 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 1805.7170 3324.1878 3415.9218 696.8938 -36.5190 -1325.6703 0.0000 7792.2981 4984.1141 20656.9433 304.4574 15672.8292 20699.3674 302.0052 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 1824.3862 3368.6648 3464.5742 693.5905 -36.3280 -1357.0394 0.0000 7795.3628 4852.2058 20605.4168 296.3997 15753.2110 20646.4750 302.9203 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 1849.1293 3295.8462 3447.7988 707.7454 -35.0152 -1323.4304 0.0000 7797.9872 4827.8735 20567.9347 294.9134 15740.0612 20607.9245 298.9854 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 1800.8267 3315.3368 3427.5361 691.2470 -36.3846 -1324.6974 0.0000 7792.1202 4857.3252 20523.3099 296.7125 15665.9848 20565.6704 298.4221 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 1870.7744 3349.5036 3429.6374 698.0293 -36.5247 -1344.5358 0.0000 7787.4630 4865.4716 20619.8188 297.2101 15754.3472 20656.3424 300.0287 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 1857.9110 3290.1237 3391.0806 721.0091 -36.1331 -1356.3010 0.0000 7774.6451 4930.2497 20572.5853 301.1671 15642.3355 20609.1081 300.6285 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: 5162.64, 0.0127865/step Wall: 5198.56, 0.0128605/step, 0.360808 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 401000 1856.7364 3263.6019 3435.8969 707.7971 -36.6267 -1337.0144 0.0000 7777.2698 4832.4817 20500.1427 295.1949 15667.6610 20537.7484 299.4228 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 1795.3392 3311.2247 3425.1829 696.9800 -36.5113 -1332.1065 0.0000 7774.9729 4908.2007 20543.2826 299.8202 15635.0819 20584.2549 297.1242 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 1842.1766 3275.7706 3414.0933 715.9149 -37.1331 -1334.3505 0.0000 7776.1158 4881.3333 20533.9211 298.1790 15652.5877 20572.4576 299.9054 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 1828.9016 3285.6460 3408.3124 691.2762 -36.0424 -1365.4568 0.0000 7785.2792 4939.5268 20537.4430 301.7338 15597.9162 20583.2225 297.6790 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 1799.6766 3325.9126 3412.6627 672.7896 -36.2985 -1337.1686 0.0000 7780.2498 4885.9972 20503.8214 298.4639 15617.8242 20544.3188 297.8289 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 1782.6711 3401.6693 3372.0935 710.4813 -36.8955 -1343.2453 0.0000 7776.7585 4899.6252 20563.1580 299.2964 15663.5328 20606.6895 298.0551 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 1848.7059 3336.5429 3424.5097 687.6298 -37.8683 -1303.4699 0.0000 7775.3355 4810.6047 20541.9903 293.8585 15731.3856 20578.9430 299.3515 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 1840.2771 3373.0224 3404.9641 669.9104 -39.1042 -1344.8950 0.0000 7783.1804 4917.3041 20604.6592 300.3763 15687.3552 20646.1408 300.7351 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 1848.0151 3254.9863 3451.2019 705.2603 -39.1892 -1323.6442 0.0000 7778.7551 4934.7085 20610.0938 301.4395 15675.3853 20648.1886 301.0140 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 1784.5542 3318.2149 3426.2526 699.8587 -37.7915 -1301.6318 0.0000 7772.6960 4924.8602 20587.0133 300.8379 15662.1531 20624.3289 301.5714 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: 5175.42, 0.0127719/step Wall: 5211.4, 0.0128425/step, 0.356737 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 402000 1848.6926 3311.3753 3425.1479 705.7581 -37.7357 -1358.0412 0.0000 7781.6934 4894.1235 20571.0140 298.9603 15676.8905 20609.3174 301.4003 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 1749.7652 3259.2486 3429.0272 722.5595 -37.0093 -1314.7584 0.0000 7768.8184 4974.0163 20551.6674 303.8406 15577.6511 20596.5945 300.1817 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 1837.3357 3360.4805 3431.5799 712.2173 -37.2098 -1380.0116 0.0000 7776.2902 4768.8138 20469.4960 291.3057 15700.6822 20509.5738 299.6556 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 1820.6572 3280.7945 3402.7185 711.3140 -37.1913 -1350.7919 0.0000 7772.0314 4918.5233 20518.0557 300.4508 15599.5324 20560.9913 298.3008 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 1799.2834 3286.5085 3448.9895 692.2160 -37.0113 -1333.3386 0.0000 7775.5557 4889.2790 20521.4822 298.6644 15632.2032 20558.7721 298.9587 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 1828.2709 3283.1538 3432.9463 713.7406 -36.1010 -1278.1495 0.0000 7764.4497 4843.7447 20552.0555 295.8829 15708.3108 20587.0190 299.6250 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 1827.1230 3276.7912 3396.5144 719.3900 -36.9583 -1338.8063 0.0000 7768.4426 4971.2994 20583.7961 303.6746 15612.4966 20624.0436 300.9991 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 1772.0619 3329.1913 3425.3405 670.1321 -37.7674 -1309.3876 0.0000 7767.1826 4965.0183 20581.7717 303.2910 15616.7533 20620.0620 300.9012 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 1828.7223 3325.8442 3452.7836 682.5377 -36.5732 -1330.9060 0.0000 7769.6330 4938.9562 20630.9978 301.6989 15692.0416 20672.3685 301.4511 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 1826.2621 3283.4593 3473.8515 712.8953 -37.2767 -1328.1755 0.0000 7767.3796 5010.6971 20709.0927 306.0813 15698.3956 20745.6838 303.0307 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: 5188.22, 0.0127991/step Wall: 5224.27, 0.0128719/step, 0.353978 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 403000 1802.0858 3425.3837 3429.4702 700.4100 -36.4464 -1343.1150 0.0000 7775.2855 4977.5013 20730.5751 304.0535 15753.0738 20772.0396 305.0171 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 1791.2523 3349.4352 3457.7139 702.1657 -37.0726 -1316.3604 0.0000 7773.8852 4913.0343 20634.0537 300.1155 15721.0194 20672.0640 302.4391 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 1824.5211 3311.6131 3415.3393 701.4167 -36.1084 -1339.2149 0.0000 7767.1382 4931.3117 20576.0169 301.2320 15644.7051 20613.4549 302.1566 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 1806.0876 3303.1146 3440.9569 714.8847 -36.3456 -1316.2076 0.0000 7765.3843 4917.9566 20595.8316 300.4162 15677.8750 20638.4772 301.2771 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 1805.1722 3268.5761 3436.2517 692.4935 -37.1181 -1359.3214 0.0000 7763.3133 4961.8262 20531.1935 303.0960 15569.3673 20572.5792 300.2706 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 1793.0992 3338.6337 3449.3075 699.0190 -36.5997 -1330.6020 0.0000 7763.9333 4882.4249 20559.2158 298.2457 15676.7909 20596.0662 299.7210 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 1814.1484 3336.2519 3436.0127 697.1069 -37.1572 -1327.1164 0.0000 7759.7197 4883.8846 20562.8506 298.3349 15678.9661 20602.2503 299.5195 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 1789.8494 3308.4437 3424.2171 684.5207 -36.4875 -1324.8856 0.0000 7771.6895 4919.1458 20536.4931 300.4888 15617.3473 20578.8053 299.9677 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 1849.1348 3326.4844 3439.8947 689.9260 -36.8049 -1344.5426 0.0000 7768.6808 4873.6641 20566.4373 297.7105 15692.7732 20604.5665 298.7051 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 1838.6204 3265.7259 3433.7615 753.3455 -37.9977 -1333.1584 0.0000 7769.6981 4887.2748 20577.2702 298.5419 15689.9953 20622.4980 299.6965 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: 5201.01, 0.0127951/step Wall: 5237.15, 0.0128717/step, 0.350397 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 404000 1849.0229 3250.6473 3441.2650 701.2423 -39.6404 -1342.2292 0.0000 7773.5822 4966.0755 20599.9655 303.3555 15633.8900 20640.7924 301.9922 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 1892.5849 3307.6319 3408.5382 740.5830 -37.8499 -1306.3493 0.0000 7776.2244 4843.8424 20625.2057 295.8889 15781.3633 20659.7906 301.4131 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 1809.2661 3329.0345 3415.5980 730.3365 -38.2809 -1378.3980 0.0000 7780.7404 5054.3195 20702.6162 308.7460 15648.2967 20742.0173 303.6481 LDB: ============= START OF LOAD BALANCING ============== 5241.08 LDB: ============== END OF LOAD BALANCING =============== 5241.08 LDB: =============== DONE WITH MIGRATION ================ 5241.08 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 1790.5082 3364.5595 3420.6405 698.3481 -38.3309 -1357.8977 0.0000 7772.1835 4998.1395 20648.1508 305.3142 15650.0113 20690.5986 303.6346 LDB: ============= START OF LOAD BALANCING ============== 5242.39 LDB: ============== END OF LOAD BALANCING =============== 5242.39 LDB: =============== DONE WITH MIGRATION ================ 5242.39 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 1849.7521 3256.9723 3446.5082 706.2450 -37.6276 -1356.7799 0.0000 7761.9800 5009.9639 20637.0140 306.0365 15627.0501 20675.8812 302.1736 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 1825.5053 3297.8696 3424.6569 706.4133 -37.6232 -1371.2168 0.0000 7761.7701 4935.7447 20543.1199 301.5028 15607.3752 20584.4907 302.9263 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 1835.1813 3324.7189 3452.7681 704.0469 -37.1546 -1380.5484 0.0000 7778.0282 4864.3455 20541.3859 297.1413 15677.0404 20581.1021 300.1111 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 1802.6825 3260.8714 3423.5432 708.7605 -37.5530 -1363.7994 0.0000 7774.1169 4893.7167 20462.3388 298.9355 15568.6221 20505.3966 298.0228 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 1757.4355 3281.9291 3400.1126 712.9506 -38.9107 -1333.4544 0.0000 7776.8180 4891.0264 20447.9071 298.7711 15556.8807 20489.0255 296.5084 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 1835.6441 3301.8469 3396.3298 719.5652 -38.1686 -1367.7611 0.0000 7780.8158 4821.9696 20450.2418 294.5527 15628.2722 20486.6281 295.2882 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: 5213.84, 0.0128271/step Wall: 5250.04, 0.0128997/step, 0.347574 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 405000 1832.2429 3302.7300 3393.6436 711.8747 -37.0480 -1354.8517 0.0000 7771.2635 4864.5996 20484.4546 297.1568 15619.8550 20524.7137 296.9502 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 1777.2914 3296.7209 3377.3322 709.8158 -37.1631 -1348.3700 0.0000 7772.9752 4863.4598 20412.0621 297.0872 15548.6023 20452.9350 297.7321 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 1846.2817 3280.0826 3381.6291 672.5478 -38.2443 -1281.5089 0.0000 7774.4692 4796.7653 20432.0225 293.0131 15635.2572 20472.3200 295.4436 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 1807.9090 3270.7264 3391.4441 696.3850 -38.3399 -1353.5624 0.0000 7781.4409 4856.8494 20412.8527 296.6834 15556.0032 20450.0709 295.6058 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 1797.0148 3322.2646 3405.7967 694.3298 -38.6519 -1335.0736 0.0000 7779.0508 4817.8975 20442.6288 294.3040 15624.7313 20479.9767 296.1810 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 1837.3149 3226.1302 3453.6740 704.3638 -37.0295 -1298.0853 0.0000 7776.8396 4804.4578 20467.6654 293.4830 15663.2076 20506.2867 295.4614 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 1803.3272 3306.8387 3403.9538 686.2840 -37.0465 -1304.8530 0.0000 7774.6434 4782.6674 20415.8150 292.1519 15633.1475 20451.1670 295.6968 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 1822.1116 3271.2934 3394.9235 706.9645 -37.9809 -1328.1874 0.0000 7777.6460 4873.3129 20480.0834 297.6891 15606.7705 20517.3970 296.5954 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 1871.3772 3354.6311 3389.5040 700.6018 -38.3433 -1349.5328 0.0000 7777.4139 4852.7675 20558.4196 296.4340 15705.6521 20596.5171 298.8422 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 1809.4488 3292.9278 3435.5187 694.5285 -38.0362 -1348.0151 0.0000 7778.0339 4981.6775 20606.0838 304.3086 15624.4063 20643.7996 301.3798 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: 5226.61, 0.0127738/step Wall: 5262.89, 0.0128455/step, 0.342546 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 406000 1784.9130 3348.1980 3399.1400 695.7773 -37.7348 -1330.1421 0.0000 7778.6554 4954.1763 20592.9832 302.6287 15638.8068 20637.3601 302.0253 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 1835.0989 3295.7330 3405.5742 705.3901 -37.5265 -1365.2577 0.0000 7782.9726 4946.7139 20568.6984 302.1728 15621.9845 20610.2022 300.1656 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 1813.6881 3290.6218 3465.9553 719.9273 -37.8365 -1359.5128 0.0000 7778.1536 4975.5955 20646.5924 303.9371 15670.9969 20685.2795 301.0720 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 1798.5839 3272.7573 3424.6765 721.3121 -36.8474 -1352.0293 0.0000 7774.0641 4970.4819 20572.9990 303.6247 15602.5171 20612.5844 300.4323 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 1847.2665 3337.4913 3415.2313 727.9233 -36.7862 -1362.8833 0.0000 7779.5002 4844.5536 20552.2966 295.9323 15707.7431 20594.2066 300.5828 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 1797.2556 3306.4126 3456.0218 702.5316 -36.7065 -1372.3387 0.0000 7776.8481 4949.4047 20579.4291 302.3372 15630.0245 20618.8819 299.7301 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 1706.4796 3341.0875 3441.7961 755.0484 -37.7544 -1310.9422 0.0000 7771.4611 4913.0247 20580.2009 300.1149 15667.1762 20623.6453 300.8893 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 1748.7098 3345.3272 3453.5582 703.7576 -38.3574 -1303.5455 0.0000 7764.9326 4877.8539 20552.2365 297.9665 15674.3826 20596.4052 299.9336 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 1763.2008 3285.5943 3433.8785 711.0319 -36.7690 -1310.9156 0.0000 7761.5688 4986.9386 20594.5283 304.6300 15607.5897 20634.3843 300.3954 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 1828.5724 3320.7247 3410.1859 739.3042 -38.3515 -1330.2542 0.0000 7767.6126 4961.4713 20659.2653 303.0743 15697.7940 20699.9221 302.5330 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: 5239.4, 0.0127932/step Wall: 5275.76, 0.0128649/step, 0.33949 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 407000 1816.8698 3374.7006 3482.2895 708.8492 -38.0656 -1340.1751 0.0000 7770.9429 4909.1087 20684.5200 299.8757 15775.4113 20723.8005 304.0136 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 1838.9476 3305.0264 3475.3763 704.3946 -38.0147 -1352.0745 0.0000 7778.9205 4951.9948 20664.5711 302.4954 15712.5763 20700.5297 302.7541 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 1754.4841 3314.6623 3429.4707 728.1764 -37.8629 -1306.7176 0.0000 7774.7066 4957.6165 20614.5361 302.8388 15656.9196 20651.6357 303.1856 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 1758.3774 3243.1679 3434.1222 726.6404 -37.3537 -1347.0891 0.0000 7779.1970 4998.2946 20555.3565 305.3237 15557.0620 20598.0166 300.6423 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 1775.8017 3368.7217 3437.9502 678.8350 -38.8569 -1349.7106 0.0000 7773.9437 4880.8915 20527.5763 298.1520 15646.6848 20564.9785 299.0976 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 1792.8602 3317.5485 3430.7539 691.1029 -37.2140 -1316.2350 0.0000 7770.6981 4909.6889 20559.2034 299.9111 15649.5145 20599.4323 300.0232 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 1809.8516 3302.7825 3434.9701 718.8473 -38.1211 -1334.3574 0.0000 7777.9757 4856.1931 20528.1418 296.6433 15671.9487 20569.3071 298.5306 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 1793.1118 3313.0710 3439.6805 700.3689 -39.0749 -1319.4402 0.0000 7775.5749 4876.6384 20539.9305 297.8922 15663.2921 20581.7037 298.9691 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 1774.1701 3264.6347 3432.9174 730.0163 -38.7023 -1307.7101 0.0000 7779.5344 4881.5954 20516.4560 298.1950 15634.8606 20554.9040 298.3473 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 1761.8662 3291.3352 3413.8009 703.1751 -37.9868 -1297.5084 0.0000 7777.8172 4865.1936 20477.6930 297.1931 15612.4994 20513.8429 298.0167 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: 5252.2, 0.0127946/step Wall: 5288.62, 0.0128679/step, 0.335995 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 408000 1786.9705 3267.9665 3473.7260 692.7481 -39.1134 -1356.7005 0.0000 7787.4702 4870.5797 20483.6471 297.5221 15613.0674 20524.0986 296.8177 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 1768.4471 3305.3178 3402.6746 730.3967 -39.1681 -1299.4312 0.0000 7787.1991 4920.9193 20576.3553 300.5971 15655.4360 20612.7790 300.0555 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 1828.1063 3308.3132 3439.9644 710.2103 -37.2250 -1325.0228 0.0000 7789.8291 4911.0898 20625.2653 299.9967 15714.1754 20660.9962 300.8307 LDB: ============= START OF LOAD BALANCING ============== 5292.56 LDB: ============== END OF LOAD BALANCING =============== 5292.56 LDB: =============== DONE WITH MIGRATION ================ 5292.56 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 1818.2447 3347.7037 3432.6908 690.4885 -37.3938 -1334.7213 0.0000 7786.2399 4888.3462 20591.5986 298.6074 15703.2524 20627.2755 299.7862 LDB: ============= START OF LOAD BALANCING ============== 5293.86 LDB: ============== END OF LOAD BALANCING =============== 5293.86 LDB: =============== DONE WITH MIGRATION ================ 5293.86 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 1820.7118 3243.9291 3462.0196 726.9025 -37.1222 -1324.2612 0.0000 7787.2960 4959.6040 20639.0797 302.9602 15679.4757 20681.0597 300.9410 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 1865.9806 3242.0533 3447.7853 692.5319 -37.4240 -1302.4906 0.0000 7797.3409 4967.5179 20673.2952 303.4436 15705.7773 20711.9279 302.9364 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 1849.4793 3267.2373 3453.5142 726.8033 -37.3821 -1365.1848 0.0000 7804.0779 4893.9357 20592.4807 298.9488 15698.5450 20627.3963 300.7706 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 1803.5012 3282.6814 3411.2073 707.5696 -37.4403 -1329.2097 0.0000 7795.8503 4944.3698 20578.5297 302.0296 15634.1599 20620.6653 300.1305 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 1830.3203 3286.8707 3382.2202 724.4399 -38.1728 -1339.7341 0.0000 7786.5835 4935.6765 20568.2043 301.4986 15632.5278 20605.7410 300.6039 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 1817.2250 3343.4841 3443.2367 715.7631 -38.8668 -1395.0853 0.0000 7783.2129 4858.6147 20527.5844 296.7912 15668.9697 20567.0108 300.2873 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: 5265, 0.0127984/step Wall: 5301.49, 0.0128694/step, 0.33246 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 409000 1768.5310 3300.8282 3428.5977 722.2939 -37.5798 -1370.8168 0.0000 7774.0129 4907.9735 20493.8407 299.8063 15585.8671 20536.0765 298.6912 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 1794.6447 3314.0201 3438.0064 709.4996 -37.8672 -1373.3262 0.0000 7772.0688 4919.1756 20536.2219 300.4906 15617.0463 20577.3107 298.4998 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 1797.5045 3240.2484 3444.2092 743.2070 -36.9535 -1315.1981 0.0000 7774.9611 4884.1920 20532.1706 298.3536 15647.9786 20574.8910 300.0365 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 1763.8305 3352.4216 3438.7284 696.9581 -36.9655 -1344.3895 0.0000 7776.2173 4906.3702 20553.1711 299.7084 15646.8010 20590.6751 299.1691 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 1758.6374 3382.0641 3410.1436 693.8057 -36.8642 -1318.4203 0.0000 7775.3815 4793.7155 20458.4633 292.8268 15664.7478 20497.0582 297.4489 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 1769.6052 3335.4450 3415.6026 709.5337 -37.0901 -1367.3124 0.0000 7775.6562 4917.6605 20519.1005 300.3981 15601.4400 20558.8733 298.6132 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 1790.7786 3357.4020 3402.2381 682.8288 -38.0056 -1314.5039 0.0000 7775.2155 4895.6722 20551.6258 299.0549 15655.9536 20589.0161 300.4953 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 1803.3046 3344.6266 3426.1591 702.5208 -38.1535 -1340.7135 0.0000 7775.9706 4827.4956 20501.2103 294.8903 15673.7147 20541.3209 298.3732 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 1755.0155 3304.5053 3421.6909 723.8444 -37.7988 -1305.8022 0.0000 7782.7550 4870.9612 20515.1713 297.5454 15644.2101 20556.9874 298.3245 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 1806.1911 3330.5495 3397.6325 679.8036 -37.9068 -1370.8280 0.0000 7782.6339 4895.9115 20483.9872 299.0695 15588.0757 20517.6821 297.0800 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: 5277.79, 0.0127914/step Wall: 5314.36, 0.0128636/step, 0.328736 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410000 1739.3215 3306.9164 3382.9493 693.5560 -37.9198 -1364.3356 0.0000 7780.1278 4959.1795 20459.7950 302.9343 15500.6155 20502.3276 297.7436 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 1743.1588 3269.6206 3385.9812 717.2350 -38.8772 -1312.1851 0.0000 7774.4007 4898.7205 20438.0544 299.2411 15539.3339 20480.9484 296.9485 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 1821.0981 3301.5649 3392.6179 696.2108 -38.8943 -1322.0950 0.0000 7781.4146 4836.1568 20468.0739 295.4194 15631.9171 20504.3805 297.4436 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 1819.3042 3253.6870 3399.7550 716.4846 -38.2771 -1382.6283 0.0000 7789.0481 4928.0165 20485.3900 301.0307 15557.3735 20518.3494 296.5310 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 1766.6386 3223.1232 3406.6212 729.5618 -38.1166 -1299.0856 0.0000 7788.0409 4873.0887 20449.8722 297.6754 15576.7835 20487.4192 295.8896 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 1775.9476 3297.4660 3400.9964 694.4978 -38.1944 -1292.7528 0.0000 7783.7165 4909.6758 20531.3528 299.9103 15621.6771 20573.3082 297.4288 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 1780.3946 3281.3224 3361.1775 688.6047 -36.9320 -1340.6346 0.0000 7790.1998 4906.4068 20430.5391 299.7106 15524.1323 20472.4494 297.8190 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 1792.8721 3226.9104 3394.8460 685.7652 -37.9051 -1340.1809 0.0000 7781.8881 4894.3955 20398.5912 298.9769 15504.1957 20434.0071 295.2966 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 1750.4077 3234.6647 3398.6779 702.6825 -38.3567 -1335.3952 0.0000 7781.9752 4800.8081 20295.4641 293.2601 15494.6560 20340.9813 292.8153 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 1783.1259 3308.5949 3378.4501 698.4886 -37.9835 -1377.7453 0.0000 7787.2683 4770.5994 20310.7984 291.4148 15540.1990 20352.1881 293.9196 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: 5290.58, 0.0127879/step Wall: 5327.22, 0.012859/step, 0.325046 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 411000 1750.3283 3199.7873 3425.2157 697.2895 -37.1031 -1367.2800 0.0000 7791.6987 4834.8669 20294.8033 295.3406 15459.9364 20334.0729 292.5365 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 1768.3603 3294.0332 3406.5394 666.1946 -37.3401 -1335.9932 0.0000 7785.3000 4855.4264 20402.5206 296.5965 15547.0943 20444.9208 293.6742 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 1762.7086 3249.9178 3425.2738 719.4771 -37.5570 -1366.8356 0.0000 7778.2197 4831.7646 20362.9689 295.1511 15531.2044 20402.7516 295.5655 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 1781.6002 3232.5504 3417.8485 727.4450 -38.0131 -1340.9384 0.0000 7771.0267 4743.6828 20295.2021 289.7705 15551.5193 20336.7004 293.5488 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 1760.7285 3288.7823 3456.9035 680.6893 -37.6524 -1345.0266 0.0000 7777.5045 4808.7887 20390.7179 293.7476 15581.9293 20427.6754 293.1318 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 1711.5247 3311.0563 3450.3004 671.3993 -37.7204 -1306.2435 0.0000 7773.4529 4850.2324 20424.0021 296.2792 15573.7697 20460.8918 296.6668 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 1804.4381 3317.4266 3405.6555 724.2068 -38.9783 -1338.8389 0.0000 7785.7875 4827.1475 20486.8448 294.8690 15659.6973 20520.6514 296.8566 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 1741.6457 3375.0600 3421.4083 711.9144 -38.5613 -1324.7984 0.0000 7798.0988 4823.4151 20508.1825 294.6410 15684.7674 20550.4786 296.7712 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 1787.0483 3287.0156 3430.8365 694.8797 -38.7296 -1357.0223 0.0000 7798.9647 4887.5440 20490.5369 298.5584 15602.9929 20533.4737 299.5192 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 1789.0229 3286.8266 3433.0406 710.1086 -38.8599 -1312.9724 0.0000 7790.2319 4790.9301 20448.3283 292.6567 15657.3982 20483.8553 296.3710 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: 5303.34, 0.0127679/step Wall: 5340.06, 0.01284/step, 0.321001 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 412000 1774.4999 3359.9759 3399.8196 694.3657 -38.9626 -1348.0827 0.0000 7788.5847 4892.3487 20522.5492 298.8519 15630.2005 20562.4093 297.7263 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 1798.0185 3343.4898 3416.9184 701.4539 -39.1743 -1361.3478 0.0000 7781.2282 4891.9648 20532.5515 298.8284 15640.5868 20572.4467 298.4128 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 1750.2367 3283.3948 3454.0409 702.6041 -38.9004 -1297.9717 0.0000 7778.8676 4899.9209 20532.1929 299.3144 15632.2720 20565.3061 299.7341 LDB: ============= START OF LOAD BALANCING ============== 5343.98 LDB: ============== END OF LOAD BALANCING =============== 5343.98 LDB: =============== DONE WITH MIGRATION ================ 5343.98 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 1826.0322 3289.8816 3438.4611 738.2789 -38.3146 -1381.8232 0.0000 7789.1836 4896.5722 20558.2719 299.1099 15661.6997 20598.4973 299.0675 LDB: ============= START OF LOAD BALANCING ============== 5345.29 LDB: ============== END OF LOAD BALANCING =============== 5345.29 LDB: =============== DONE WITH MIGRATION ================ 5345.29 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 1822.2140 3316.3213 3431.9886 688.6994 -37.9230 -1315.8067 0.0000 7791.3180 4893.0591 20589.8707 298.8953 15696.8115 20624.9526 300.8096 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 1798.5392 3327.5330 3415.5880 724.3708 -38.5381 -1387.3231 0.0000 7794.2206 4913.3152 20547.7055 300.1326 15634.3903 20588.1455 299.4757 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 1796.8670 3314.6140 3435.0136 713.1388 -38.1475 -1294.1411 0.0000 7783.8061 4847.1533 20558.3042 296.0911 15711.1509 20596.4426 299.6792 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 1780.9015 3249.3348 3449.8292 730.9871 -38.2097 -1328.9477 0.0000 7783.3243 4951.9173 20579.1368 302.4907 15627.2195 20622.8656 300.0100 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 1776.6441 3335.0575 3431.0167 724.1988 -39.1737 -1347.9126 0.0000 7775.7711 4932.1471 20587.7490 301.2830 15655.6019 20631.3953 300.7091 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 1809.3355 3365.5578 3421.0473 672.0094 -37.5262 -1354.8588 0.0000 7777.2619 4989.0233 20641.8503 304.7573 15652.8269 20684.1401 302.2634 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: 5316.13, 0.012785/step Wall: 5352.91, 0.0128554/step, 0.317813 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 413000 1828.5601 3355.0781 3423.5239 711.6561 -37.7919 -1361.5664 0.0000 7775.3087 4884.5527 20579.3213 298.3757 15694.7686 20616.9505 302.7657 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 1749.9025 3341.0195 3427.7218 717.2115 -37.3245 -1300.6433 0.0000 7770.2529 4946.0036 20614.1439 302.1294 15668.1403 20653.6106 300.6314 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 1860.9169 3338.9020 3465.5874 675.1002 -35.7645 -1352.6545 0.0000 7769.1868 4874.9896 20596.2640 297.7915 15721.2744 20634.4885 299.9497 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 1802.0764 3364.4564 3428.7241 685.3074 -36.4439 -1302.8170 0.0000 7760.4573 4911.8917 20613.6524 300.0457 15701.7607 20649.3392 302.7552 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 1758.8770 3266.1257 3426.7246 698.5638 -35.6844 -1307.7479 0.0000 7756.4233 4942.0827 20505.3649 301.8899 15563.2821 20547.8925 300.0000 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 1800.9928 3348.5678 3442.1421 685.4868 -35.7596 -1358.9356 0.0000 7775.3819 4883.1996 20541.0758 298.2930 15657.8762 20580.2847 299.8015 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 1831.2422 3309.9875 3433.4460 703.0965 -35.1308 -1367.1924 0.0000 7773.9928 4909.6580 20559.0999 299.9092 15649.4419 20597.7057 298.8087 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 1777.1545 3314.5949 3430.1994 738.0169 -36.2531 -1361.4504 0.0000 7774.5690 4985.1415 20621.9727 304.5202 15636.8312 20666.4911 300.1123 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 1790.4772 3266.2471 3415.2598 734.6936 -37.7561 -1341.8201 0.0000 7769.5443 5027.1092 20623.7550 307.0838 15596.6458 20667.9075 301.9957 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 1776.1983 3269.4075 3445.1371 756.1198 -38.2977 -1331.3369 0.0000 7768.9917 4882.0884 20528.3081 298.2251 15646.2197 20566.4524 300.1853 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: 5328.89, 0.0127612/step Wall: 5365.74, 0.0128334/step, 0.313706 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 414000 1864.1948 3295.9986 3429.3350 667.5747 -37.7932 -1317.6037 0.0000 7776.2049 4894.9004 20572.8115 299.0078 15677.9110 20607.9834 300.3452 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 1782.9524 3233.6967 3424.9735 729.8074 -37.5319 -1307.7296 0.0000 7774.2617 4917.9124 20518.3427 300.4135 15600.4303 20559.0239 299.9648 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 1771.3316 3328.3746 3435.5077 709.7328 -37.5869 -1346.3730 0.0000 7780.2209 4830.2867 20471.4946 295.0608 15641.2078 20506.6311 298.5032 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 1796.2288 3234.4117 3397.6106 719.9523 -38.2956 -1294.0191 0.0000 7780.2023 4980.8583 20576.9492 304.2585 15596.0909 20610.6632 299.1900 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 1766.7842 3278.2659 3425.8990 685.5722 -38.7845 -1266.1798 0.0000 7775.5763 4871.7920 20498.9253 297.5962 15627.1333 20539.0303 300.0422 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 1787.7198 3260.6634 3425.1048 699.5122 -39.1323 -1287.6550 0.0000 7770.0402 4837.5961 20453.8492 295.5073 15616.2531 20495.8483 297.9014 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 1835.7835 3293.4442 3454.6993 694.2151 -39.5846 -1370.4003 0.0000 7778.5814 4790.1245 20436.8632 292.6075 15646.7386 20475.6347 297.2168 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 1784.5087 3315.5805 3436.7877 716.6392 -39.5178 -1314.8031 0.0000 7770.1485 4898.0349 20567.3787 299.1992 15669.3438 20608.1157 297.3651 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 1820.7673 3344.7294 3443.8825 708.6505 -40.1191 -1328.2406 0.0000 7770.1921 4913.9769 20633.8390 300.1731 15719.8621 20673.4202 301.4481 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 1871.6464 3240.0914 3382.8995 697.8142 -40.1166 -1342.7526 0.0000 7775.6066 4911.3621 20496.5510 300.0133 15585.1888 20532.7266 301.1887 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: 5341.64, 0.0127519/step Wall: 5378.57, 0.0128234/step, 0.309898 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 415000 1871.5667 3323.9985 3406.2952 708.5952 -39.1258 -1371.1684 0.0000 7774.2305 4846.1149 20520.5069 296.0277 15674.3920 20555.4291 297.9711 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 1817.4349 3237.9129 3435.2617 727.1240 -39.3977 -1343.9232 0.0000 7766.9207 4914.5878 20515.9213 300.2104 15601.3334 20557.2929 299.5290 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 1891.9742 3279.0859 3388.6690 706.6260 -39.2084 -1345.3306 0.0000 7770.2748 4918.9851 20571.0760 300.4790 15652.0909 20610.2036 300.4672 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 1768.5158 3300.1237 3396.3053 683.7724 -38.9493 -1340.7613 0.0000 7775.2040 4952.3339 20496.5446 302.5161 15544.2106 20542.4866 299.3287 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 1805.3044 3182.0470 3402.9515 731.3456 -38.3418 -1349.1192 0.0000 7775.4868 4956.2061 20465.8803 302.7527 15509.6742 20509.7631 298.6004 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 1797.8635 3316.1939 3415.7985 705.6631 -38.5547 -1326.2201 0.0000 7779.6077 4869.0074 20519.3593 297.4261 15650.3519 20562.9017 297.6092 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 1809.1357 3356.7742 3435.6862 702.6871 -37.1020 -1360.7563 0.0000 7782.6106 4850.8007 20539.8361 296.3139 15689.0355 20580.9979 299.5708 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 1782.5244 3293.1490 3371.3603 722.9631 -37.4727 -1358.3867 0.0000 7776.0315 5025.5031 20575.6720 306.9857 15550.1689 20612.2400 301.1412 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 1787.1874 3287.4636 3413.2872 734.8812 -37.5322 -1329.8489 0.0000 7776.9754 4979.5414 20611.9551 304.1781 15632.4136 20649.7591 301.2801 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 1778.4979 3299.6544 3407.9171 724.6026 -38.0844 -1344.4077 0.0000 7764.7977 4964.0811 20557.0587 303.2337 15592.9776 20599.1713 301.7378 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: 5354.41, 0.0127663/step Wall: 5391.4, 0.0128362/step, 0.306642 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 416000 1811.4800 3304.8042 3377.9713 706.7129 -37.9582 -1302.6347 0.0000 7757.8836 4860.2402 20478.4994 296.8905 15618.2592 20517.2227 300.3943 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 1844.4092 3309.9196 3414.2074 741.8577 -38.0547 -1365.3747 0.0000 7773.2567 4924.9357 20605.1570 300.8425 15680.2212 20639.8209 300.0739 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 1822.2560 3305.7765 3409.4570 711.6471 -38.0367 -1273.8202 0.0000 7770.7503 4866.1880 20574.2180 297.2538 15708.0300 20612.7317 301.4105 LDB: ============= START OF LOAD BALANCING ============== 5395.33 LDB: ============== END OF LOAD BALANCING =============== 5395.33 LDB: =============== DONE WITH MIGRATION ================ 5395.33 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 1890.5989 3271.1268 3395.1918 735.8181 -38.7859 -1350.2265 0.0000 7772.9253 4966.9878 20643.6363 303.4113 15676.6485 20678.4001 301.6740 LDB: ============= START OF LOAD BALANCING ============== 5396.63 LDB: ============== END OF LOAD BALANCING =============== 5396.63 LDB: =============== DONE WITH MIGRATION ================ 5396.63 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 1816.2976 3287.2505 3429.4832 721.6267 -38.9697 -1348.0283 0.0000 7767.5314 4966.3069 20601.4983 303.3697 15635.1914 20645.8906 301.9417 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 1855.2955 3330.3886 3443.3572 702.6576 -39.3411 -1313.4518 0.0000 7767.5829 4832.5548 20579.0438 295.1993 15746.4889 20618.2472 300.9140 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 1864.5286 3395.0952 3450.7997 694.9920 -39.6436 -1418.4397 0.0000 7772.3066 4839.6662 20559.3050 295.6337 15719.6388 20601.9622 299.6051 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 1848.6365 3243.5130 3421.5205 738.1008 -38.8545 -1328.6158 0.0000 7763.1832 4881.7852 20529.2690 298.2066 15647.4838 20567.8255 299.4423 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 1866.7006 3320.2994 3389.7500 703.1688 -38.2809 -1347.4284 0.0000 7763.5250 4855.7148 20513.4493 296.6141 15657.7345 20552.0418 299.5878 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 1891.6993 3338.7828 3387.0752 714.0983 -38.7232 -1333.7278 0.0000 7759.8168 4898.3300 20617.3514 299.2173 15719.0215 20655.4051 300.4947 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: 5367.19, 0.0127775/step Wall: 5404.25, 0.0128492/step, 0.303384 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 417000 1830.5387 3312.7416 3380.3990 713.9824 -40.0601 -1331.6792 0.0000 7756.2685 5003.2276 20625.4185 305.6250 15622.1909 20666.0089 301.0309 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 1826.9108 3331.7806 3387.0942 720.0341 -39.3155 -1280.4380 0.0000 7756.3936 4998.7013 20701.1611 305.3485 15702.4599 20742.5760 304.3727 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 1835.6258 3343.9372 3418.8277 701.4112 -38.5908 -1329.4922 0.0000 7761.7273 4961.0797 20654.5260 303.0504 15693.4463 20697.9157 304.4152 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 1815.1184 3336.9113 3431.7677 689.5528 -39.3919 -1326.1085 0.0000 7765.5776 4952.5537 20625.9810 302.5295 15673.4273 20671.0271 302.9051 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 1789.6261 3292.0960 3397.2100 692.1516 -38.6157 -1292.9032 0.0000 7761.4898 4963.5283 20564.5829 303.1999 15601.0546 20601.9261 301.6736 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 1766.3743 3335.6264 3443.7421 731.1730 -38.2322 -1347.8856 0.0000 7768.6605 4891.8772 20551.3358 298.8231 15659.4586 20595.1582 301.6130 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 1788.4098 3335.4509 3428.1311 712.7306 -37.8344 -1334.6239 0.0000 7769.5648 4799.2795 20461.1084 293.1667 15661.8289 20493.0579 298.7975 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 1806.6150 3241.0643 3424.2289 726.1930 -37.7597 -1382.0192 0.0000 7774.4027 4835.1746 20387.8996 295.3594 15552.7250 20431.6488 295.6892 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 1719.3352 3280.9225 3423.9847 702.2483 -38.8181 -1318.8999 0.0000 7781.3474 4848.1343 20398.2544 296.1510 15550.1201 20438.0171 295.2863 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 1784.8308 3297.2524 3418.4920 707.3974 -38.3664 -1391.1171 0.0000 7785.6026 4855.2834 20419.3749 296.5877 15564.0915 20460.7190 295.4120 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: 5379.98, 0.0127919/step Wall: 5417.12, 0.0128633/step, 0.300143 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 418000 1790.5411 3217.7088 3469.9722 723.1041 -38.7583 -1335.5474 0.0000 7775.4460 4834.7099 20437.1764 295.3310 15602.4664 20473.0403 295.3069 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 1786.5541 3276.8905 3444.8258 719.5297 -37.5907 -1374.7942 0.0000 7766.5704 4937.5723 20519.5579 301.6144 15581.9856 20561.2347 296.6465 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 1823.7957 3286.3760 3481.5926 755.8957 -38.5266 -1379.2082 0.0000 7770.9288 4845.1732 20546.0272 295.9701 15700.8540 20582.7757 298.9674 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 1806.3127 3286.8464 3361.4632 724.0708 -38.6851 -1334.8349 0.0000 7765.6785 4977.8762 20548.7279 304.0764 15570.8518 20586.7368 299.9200 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 1827.4710 3357.8614 3400.4406 703.4673 -38.5858 -1342.2546 0.0000 7773.1858 4931.9309 20613.5166 301.2698 15681.5857 20650.1926 301.8055 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 1824.2775 3309.9753 3470.9349 729.0696 -39.1037 -1382.5035 0.0000 7779.4071 4853.3427 20545.3999 296.4692 15692.0573 20585.0749 301.1904 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 1772.9435 3301.5243 3438.2389 720.2983 -38.5615 -1331.6622 0.0000 7772.7089 4931.0881 20566.5784 301.2183 15635.4903 20606.0543 300.0901 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 1826.9916 3322.3823 3420.1849 688.1891 -38.5597 -1345.4448 0.0000 7770.7032 4969.4637 20613.9102 303.5625 15644.4464 20656.3307 300.3775 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 1878.4677 3300.0325 3445.4907 701.4693 -38.9950 -1369.3658 0.0000 7774.0526 4968.5814 20659.7333 303.5086 15691.1519 20701.7775 303.5195 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 1860.0757 3299.2288 3447.3983 754.5609 -39.1228 -1325.4823 0.0000 7774.7032 4845.9642 20617.3262 296.0185 15771.3619 20654.5077 301.3269 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: 5392.77, 0.0127897/step Wall: 5429.98, 0.0128616/step, 0.296532 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 419000 1834.1391 3315.7086 3432.4694 742.8964 -38.6763 -1404.6166 0.0000 7776.4875 4947.6534 20606.0614 302.2302 15658.4081 20646.8662 300.7894 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 1819.9531 3291.1223 3424.0225 727.8688 -38.2489 -1366.7190 0.0000 7775.1709 4942.0474 20575.2170 301.8878 15633.1696 20619.4738 301.3883 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 1819.1329 3309.5397 3444.7115 712.2590 -40.6544 -1376.7616 0.0000 7770.3560 4917.0552 20555.6382 300.3611 15638.5830 20598.1977 301.4752 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 1877.9055 3331.3248 3438.9114 693.9211 -40.5025 -1367.8777 0.0000 7765.0374 4978.7809 20677.5008 304.1316 15698.7199 20712.8087 303.5139 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 1864.5508 3316.2382 3460.3916 738.6039 -39.3396 -1352.4359 0.0000 7770.6154 4924.2693 20682.8937 300.8018 15758.6244 20715.1197 304.2843 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 1886.0738 3265.8440 3453.7636 686.1523 -38.5721 -1328.4787 0.0000 7772.1293 4987.2955 20684.2077 304.6518 15696.9122 20722.0614 303.1598 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 1846.3315 3302.7411 3422.5938 694.3177 -39.2133 -1343.5913 0.0000 7772.0146 4920.2783 20575.4725 300.5580 15655.1942 20616.0437 301.7734 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 1886.2176 3286.8067 3432.8915 723.9628 -40.3858 -1351.3019 0.0000 7780.8178 4897.1583 20616.1668 299.1457 15719.0085 20650.4673 301.3635 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 1860.6149 3311.8096 3445.2947 696.3345 -41.3667 -1370.1798 0.0000 7776.3403 4939.0805 20617.9280 301.7065 15678.8475 20657.7319 301.0310 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 1868.8874 3269.2840 3451.8665 697.5829 -40.4711 -1368.5161 0.0000 7772.0773 4941.9104 20592.6212 301.8794 15650.7108 20629.2518 300.6098 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: 5405.57, 0.0127994/step Wall: 5442.85, 0.0128692/step, 0.293132 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420000 1859.1473 3342.5396 3471.1371 702.0891 -40.6700 -1358.3431 0.0000 7772.2088 4875.1562 20623.2648 297.8017 15748.1087 20661.7737 300.2728 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 1847.3691 3334.8324 3429.9107 716.5571 -40.0965 -1367.1017 0.0000 7780.7722 4832.2886 20534.5321 295.1831 15702.2435 20571.4781 298.0540 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 1819.1079 3244.9895 3451.6793 730.5476 -39.0073 -1334.8649 0.0000 7781.8566 4855.8879 20510.1966 296.6247 15654.3087 20555.6036 297.4578 LDB: ============= START OF LOAD BALANCING ============== 5446.77 LDB: ============== END OF LOAD BALANCING =============== 5446.77 LDB: =============== DONE WITH MIGRATION ================ 5446.77 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 1842.1047 3320.2531 3438.6485 719.0047 -39.3955 -1364.0833 0.0000 7780.4717 4845.4473 20542.4512 295.9869 15697.0038 20581.6296 299.2270 LDB: ============= START OF LOAD BALANCING ============== 5448.07 LDB: ============== END OF LOAD BALANCING =============== 5448.07 LDB: =============== DONE WITH MIGRATION ================ 5448.08 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 1818.6846 3357.9760 3438.2175 694.4897 -38.3669 -1345.6632 0.0000 7776.8952 4847.8596 20550.0924 296.1342 15702.2328 20589.1988 299.3292 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 1805.2917 3290.1772 3421.7609 730.3454 -39.0561 -1337.2175 0.0000 7776.6527 4917.7853 20565.7395 300.4057 15647.9542 20604.6087 300.2688 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 1875.4749 3325.5580 3433.6449 667.6606 -39.6986 -1389.3139 0.0000 7784.9993 4924.1668 20582.4919 300.7955 15658.3251 20617.2374 300.3102 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 1848.5662 3267.0536 3400.9733 710.3005 -38.9240 -1320.5240 0.0000 7779.9291 4852.3359 20499.7105 296.4077 15647.3746 20539.6499 298.8337 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 1832.8031 3302.7086 3414.3381 698.7061 -39.3482 -1359.1139 0.0000 7786.5601 4898.9662 20535.6202 299.2561 15636.6540 20573.7758 298.6259 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 1791.9280 3314.6846 3401.4791 716.5653 -39.6102 -1377.4798 0.0000 7793.5081 4879.0765 20480.1514 298.0411 15601.0750 20520.4990 297.6601 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: 5418.35, 0.0127852/step Wall: 5455.7, 0.0128567/step, 0.289275 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 421000 1845.4120 3250.9856 3384.1268 716.5995 -39.7369 -1338.0886 0.0000 7791.9238 4885.5839 20496.8061 298.4387 15611.2222 20538.7506 297.9855 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 1799.3635 3267.7528 3407.0036 708.4504 -39.6217 -1305.9977 0.0000 7790.4681 4895.1480 20522.5669 299.0229 15627.4189 20559.0179 298.1718 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 1811.1001 3264.5024 3417.7229 718.6297 -40.0585 -1328.5920 0.0000 7781.2038 4931.4125 20555.9209 301.2381 15624.5085 20598.3171 299.2509 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 1804.3412 3311.5925 3409.7866 705.5325 -40.7229 -1318.5009 0.0000 7776.2461 4919.2820 20567.5571 300.4971 15648.2752 20607.3412 300.0410 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 1812.1802 3373.2945 3401.6428 731.5304 -40.0072 -1387.3122 0.0000 7782.7943 4926.2280 20600.3508 300.9214 15674.1228 20636.5515 300.0031 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 1786.3413 3367.2413 3400.7624 688.4426 -38.2376 -1338.8869 0.0000 7780.4579 4997.6525 20643.7734 305.2844 15646.1210 20684.7074 302.4320 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 1791.7505 3288.8353 3410.1361 740.4903 -38.9836 -1352.8080 0.0000 7780.8799 4951.6384 20571.9390 302.4736 15620.3006 20612.4598 301.2450 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 1833.3420 3257.9216 3398.8760 717.7998 -39.1242 -1284.1678 0.0000 7774.4243 4936.5988 20595.6704 301.5549 15659.0716 20636.2330 300.2950 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 1828.1051 3267.6495 3429.5949 708.4786 -39.6271 -1319.9017 0.0000 7775.4059 4953.8490 20603.5542 302.6087 15649.7051 20646.7837 301.2014 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 1801.7858 3270.4115 3421.3479 683.8675 -39.6998 -1354.3904 0.0000 7784.0867 5024.3023 20591.7114 306.9123 15567.4091 20631.9095 301.3779 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: 5431.14, 0.0127888/step Wall: 5468.56, 0.012859/step, 0.285757 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 422000 1799.8135 3352.4066 3404.5820 735.3764 -39.6425 -1350.6008 0.0000 7785.7959 4896.9836 20584.7147 299.1350 15687.7311 20620.6410 301.3145 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 1848.4506 3309.3865 3426.3940 730.8502 -39.4945 -1333.4512 0.0000 7781.3212 4945.2283 20668.6853 302.0821 15723.4570 20713.1009 302.4667 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 1864.4863 3269.5868 3450.3398 734.4248 -39.0815 -1380.3750 0.0000 7775.1532 4934.6328 20609.1673 301.4348 15674.5345 20654.7202 301.1523 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 1844.4663 3313.7373 3437.8366 727.8565 -39.4816 -1334.9034 0.0000 7780.3537 4890.3774 20620.2429 298.7315 15729.8654 20659.7540 300.9596 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 1823.5235 3279.1566 3428.7592 715.5787 -38.4550 -1351.1177 0.0000 7779.2717 4934.8672 20571.5842 301.4492 15636.7170 20610.7927 301.3798 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 1818.2443 3316.9505 3440.2831 662.8013 -37.4633 -1346.1066 0.0000 7780.3234 4970.3741 20605.4068 303.6181 15635.0327 20645.5622 301.3212 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 1814.0259 3342.6522 3430.2636 686.2876 -38.6885 -1309.5541 0.0000 7774.8815 4861.4772 20561.3455 296.9661 15699.8682 20596.7830 300.8713 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 1807.7946 3298.2564 3415.9347 697.3513 -37.3344 -1331.5129 0.0000 7773.1486 4954.4846 20578.1229 302.6475 15623.6383 20622.5030 300.7444 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 1795.1050 3333.5392 3416.7442 719.9286 -37.2377 -1328.5253 0.0000 7779.4216 4842.0558 20521.0314 295.7797 15678.9756 20562.2901 299.3940 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 1820.7869 3275.0423 3446.7177 705.7960 -36.6521 -1332.1874 0.0000 7790.7051 4871.7469 20541.9554 297.5934 15670.2085 20580.7836 298.4575 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: 5443.92, 0.0127792/step Wall: 5481.41, 0.0128501/step, 0.281987 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 423000 1812.2315 3333.6831 3373.6637 688.9476 -36.3807 -1314.9478 0.0000 7783.6787 4842.5962 20483.4723 295.8127 15640.8761 20520.4751 297.0466 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 1796.0740 3245.4395 3399.1829 708.4824 -35.8270 -1306.1350 0.0000 7782.1454 4947.4624 20536.8245 302.2185 15589.3621 20579.8484 298.1939 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 1810.4324 3303.2130 3410.8808 703.7442 -37.5403 -1356.8433 0.0000 7785.3185 4914.9474 20534.1527 300.2323 15619.2053 20577.2349 299.8615 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 1827.8545 3308.6912 3402.3928 698.9288 -37.2783 -1295.7018 0.0000 7789.8167 4864.7980 20559.5019 297.1689 15694.7039 20597.2189 299.6022 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 1830.7243 3346.3409 3390.6050 692.8125 -37.4199 -1306.9922 0.0000 7786.2614 4864.4343 20566.7663 297.1467 15702.3320 20600.3948 300.1162 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 1776.0723 3336.8148 3384.7113 703.5808 -38.1731 -1376.2537 0.0000 7787.5126 4965.4579 20539.7231 303.3178 15574.2652 20587.9528 300.6002 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 1816.6186 3232.0312 3402.5218 713.5707 -37.5593 -1265.8994 0.0000 7782.0591 4940.2946 20583.6374 301.7807 15643.3428 20619.8685 299.9453 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 1847.8340 3349.4222 3445.3374 684.2909 -38.3038 -1325.4002 0.0000 7787.9566 4866.7257 20617.8629 297.2867 15751.1371 20652.7305 302.6419 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 1844.0372 3304.0005 3427.3770 708.5973 -37.8356 -1321.8865 0.0000 7784.6466 4870.8920 20579.8285 297.5412 15708.9365 20622.6215 300.3583 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 1822.3056 3343.1097 3413.4342 725.1206 -37.6951 -1356.4124 0.0000 7789.7319 4929.7607 20629.3552 301.1372 15699.5945 20672.2651 301.2287 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: 5456.66, 0.0127408/step Wall: 5494.22, 0.0128121/step, 0.277596 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 424000 1835.3195 3304.9786 3415.8164 710.0010 -38.7237 -1356.3212 0.0000 7792.3522 4869.8786 20533.3013 297.4793 15663.4227 20572.5372 299.8477 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 1790.2492 3342.5563 3455.4205 732.1588 -38.5712 -1346.6228 0.0000 7792.0164 4846.7480 20573.9551 296.0663 15727.2072 20610.0528 299.7310 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 1797.2484 3305.2770 3407.1575 701.2872 -38.9767 -1318.9725 0.0000 7788.5590 4877.2719 20518.8518 297.9309 15641.5799 20562.8331 298.9244 LDB: ============= START OF LOAD BALANCING ============== 5498.15 LDB: ============== END OF LOAD BALANCING =============== 5498.15 LDB: =============== DONE WITH MIGRATION ================ 5498.15 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 1777.9089 3320.1397 3424.8818 706.0404 -38.4251 -1293.3600 0.0000 7788.0503 4891.5108 20576.7467 298.8007 15685.2359 20611.7644 299.0932 LDB: ============= START OF LOAD BALANCING ============== 5499.45 LDB: ============== END OF LOAD BALANCING =============== 5499.45 LDB: =============== DONE WITH MIGRATION ================ 5499.45 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 1774.7759 3335.7949 3400.2012 709.8335 -38.8769 -1330.3799 0.0000 7789.6511 4948.0722 20589.0720 302.2558 15640.9998 20628.1069 300.0053 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 1807.7700 3308.7993 3398.7383 745.4583 -38.8248 -1343.0141 0.0000 7791.2026 4940.0090 20610.1386 301.7632 15670.1296 20650.3642 301.0747 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 1825.1420 3329.1036 3414.7032 716.8833 -38.6424 -1320.5286 0.0000 7782.7678 4916.7961 20626.2250 300.3453 15709.4289 20660.6204 300.8646 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 1831.7010 3307.2015 3422.2674 703.0317 -38.6624 -1340.5975 0.0000 7786.8767 4960.6284 20632.4468 303.0228 15671.8184 20672.4875 301.8413 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 1839.4943 3312.7154 3411.3821 721.8910 -38.2142 -1314.0945 0.0000 7784.6448 4923.1387 20640.9575 300.7327 15717.8188 20681.0516 300.7897 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 1849.8527 3372.9276 3413.1735 696.8447 -38.8554 -1338.0130 0.0000 7781.9177 4910.8981 20648.7460 299.9850 15737.8479 20682.0132 302.1652 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: 5469.43, 0.0127721/step Wall: 5507.07, 0.0128456/step, 0.274754 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 425000 1803.6508 3313.1096 3471.0036 691.9788 -38.1141 -1329.2115 0.0000 7778.5516 4944.6420 20635.6107 302.0463 15690.9687 20679.7619 302.4376 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 1753.2409 3345.6769 3400.5242 705.4396 -39.4603 -1307.4943 0.0000 7773.0900 4889.5884 20520.6053 298.6833 15631.0170 20564.8928 299.7484 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 1808.5865 3334.5861 3423.5267 744.5927 -40.0106 -1328.4467 0.0000 7770.9283 4899.1751 20612.9380 299.2689 15713.7629 20649.1496 300.7357 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 1762.4628 3384.9794 3410.7798 700.1242 -39.4440 -1318.1526 0.0000 7767.4857 4973.7538 20641.9890 303.8246 15668.2353 20681.0178 302.0776 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 1816.3717 3309.7551 3483.6405 748.4097 -39.5289 -1344.8550 0.0000 7767.5491 4866.1272 20607.4695 297.2501 15741.3423 20648.1879 301.6838 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 1826.4687 3276.6164 3449.9525 702.7294 -38.7890 -1330.3358 0.0000 7770.7279 4909.6633 20567.0333 299.9096 15657.3700 20602.9948 300.9105 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 1766.1180 3243.9151 3454.6916 712.2368 -38.2838 -1323.0577 0.0000 7755.5658 4965.9045 20537.0902 303.3451 15571.1857 20575.0241 301.0361 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 1831.1862 3250.5296 3433.8659 706.3893 -38.1310 -1326.0547 0.0000 7762.6443 4884.6617 20505.0913 298.3823 15620.4295 20537.0972 299.2236 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 1772.6179 3324.1811 3417.3148 708.0610 -37.1333 -1327.0653 0.0000 7770.9170 4876.2956 20505.1888 297.8713 15628.8931 20544.4342 298.2748 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 1804.0774 3277.8085 3415.3561 727.0541 -37.3301 -1377.7452 0.0000 7776.1969 4954.5588 20539.9766 302.6520 15585.4178 20581.8906 299.2266 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: 5482.21, 0.0127776/step Wall: 5519.92, 0.0128479/step, 0.271233 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 426000 1742.6843 3311.1649 3438.8731 704.6948 -37.7784 -1332.3095 0.0000 7773.9851 4884.3026 20485.6169 298.3604 15601.3143 20525.5757 298.6946 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 1753.3218 3337.4847 3423.7655 701.8624 -38.4143 -1292.8480 0.0000 7772.8373 4837.3277 20495.3370 295.4909 15658.0093 20534.1939 296.9659 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 1795.7935 3340.7370 3395.3731 738.0579 -39.3177 -1342.1467 0.0000 7773.2719 4832.1637 20493.9327 295.1755 15661.7690 20525.3316 298.7052 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 1813.2856 3377.6923 3411.6356 706.9916 -39.1702 -1361.6630 0.0000 7768.2088 4865.8412 20542.8218 297.2327 15676.9806 20581.9277 298.1051 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 1797.3835 3300.5245 3396.9414 703.7441 -38.7528 -1329.0170 0.0000 7764.8449 4925.8558 20521.5246 300.8987 15595.6687 20562.4424 298.9585 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 1840.6200 3338.0840 3440.8499 695.9500 -38.3092 -1337.5746 0.0000 7767.8363 4867.0560 20574.5125 297.3069 15707.4565 20610.0847 298.2621 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 1785.8075 3276.2296 3405.3681 727.8463 -37.8212 -1350.5941 0.0000 7767.8498 5004.2616 20578.9476 305.6882 15574.6860 20621.0433 301.4297 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 1815.0611 3328.6619 3434.2338 731.7515 -38.0990 -1339.1364 0.0000 7762.1172 4868.3173 20562.9072 297.3839 15694.5900 20598.9175 300.0049 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 1799.7956 3271.8762 3435.7786 697.3243 -39.2231 -1309.2883 0.0000 7755.8013 4880.0304 20492.0950 298.0994 15612.0646 20529.3270 299.4858 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 1805.6034 3279.1755 3456.8481 722.7147 -38.7676 -1345.5935 0.0000 7748.3453 4838.9295 20467.2554 295.5887 15628.3259 20505.6190 298.7621 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: 5495, 0.0127904/step Wall: 5532.78, 0.0128619/step, 0.267957 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 427000 1779.7284 3240.9490 3429.5560 723.7827 -38.5083 -1335.4024 0.0000 7759.3525 4887.2174 20446.6753 298.5384 15559.4579 20489.5001 297.3541 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 1826.7097 3310.9727 3392.4183 704.4645 -37.4554 -1395.9475 0.0000 7765.8671 4907.3453 20474.3748 299.7680 15567.0294 20510.8315 296.8332 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 1810.0321 3339.5307 3471.1728 698.3170 -36.1301 -1345.5082 0.0000 7760.5712 4816.7616 20514.7471 294.2346 15697.9855 20556.4773 297.3658 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 1825.1603 3343.5375 3436.4284 739.2213 -36.2483 -1332.8411 0.0000 7761.8668 4860.8791 20598.0040 296.9295 15737.1249 20639.0678 299.9903 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 1760.7183 3341.8107 3425.3126 720.8697 -37.8408 -1337.4574 0.0000 7769.2838 4909.6308 20552.3277 299.9076 15642.6969 20598.2064 300.1988 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 1830.9052 3283.9567 3461.3420 717.6317 -37.2154 -1353.5228 0.0000 7775.0744 4923.6337 20601.8053 300.7630 15678.1716 20639.0904 301.8151 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 1840.4495 3266.0580 3475.9153 712.9452 -37.3274 -1363.9892 0.0000 7774.4605 4873.8711 20542.3831 297.7232 15668.5120 20583.8444 299.5006 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 1800.8248 3303.6954 3463.6388 713.7901 -37.1900 -1370.1476 0.0000 7774.2170 4901.9855 20550.8139 299.4406 15648.8285 20590.1090 299.0356 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 1777.7802 3289.2961 3423.7709 722.6783 -37.7959 -1361.9686 0.0000 7769.5149 4928.4287 20511.7046 301.0559 15583.2759 20551.3803 298.2163 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 1823.7724 3247.7647 3475.5540 736.7821 -37.6358 -1344.2011 0.0000 7772.6374 4895.6853 20570.3592 299.0557 15674.6738 20609.9550 299.0660 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: 5507.79, 0.0127851/step Wall: 5545.64, 0.0128555/step, 0.264252 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 428000 1754.2877 3261.7919 3460.7790 707.8116 -37.9510 -1343.2574 0.0000 7771.5469 4972.4243 20547.4328 303.7434 15575.0085 20588.5232 300.1474 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 1712.9933 3271.2048 3484.0101 710.8064 -37.2383 -1310.7533 0.0000 7772.4166 4934.2983 20537.7380 301.4144 15603.4397 20578.1694 299.3487 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 1791.1872 3208.9477 3448.2912 712.8520 -37.0104 -1317.9801 0.0000 7774.0790 4897.8386 20478.2050 299.1872 15580.3664 20518.5002 297.0861 LDB: ============= START OF LOAD BALANCING ============== 5549.57 LDB: ============== END OF LOAD BALANCING =============== 5549.57 LDB: =============== DONE WITH MIGRATION ================ 5549.57 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 1773.1752 3287.9736 3417.0799 716.3300 -37.8133 -1357.1264 0.0000 7784.0572 4929.8379 20513.5141 301.1419 15583.6761 20556.2116 297.5801 LDB: ============= START OF LOAD BALANCING ============== 5550.88 LDB: ============== END OF LOAD BALANCING =============== 5550.88 LDB: =============== DONE WITH MIGRATION ================ 5550.88 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 1775.7737 3240.6946 3443.5503 711.7826 -37.3960 -1365.2448 0.0000 7777.8362 4964.7872 20511.7838 303.2768 15546.9966 20551.2605 298.8153 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 1812.7323 3231.1176 3501.0148 733.7705 -36.9185 -1353.5941 0.0000 7771.8063 4861.4524 20521.3814 296.9646 15659.9289 20558.9943 297.6885 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 1831.9207 3280.4843 3422.7392 723.7630 -36.8587 -1306.7830 0.0000 7770.6108 4879.9262 20565.8025 298.0931 15685.8763 20600.9216 299.4890 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 1865.8972 3280.9772 3421.7304 728.7125 -37.3196 -1330.8742 0.0000 7776.3881 4869.4613 20574.9729 297.4538 15705.5116 20616.1334 300.5311 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 1826.3899 3303.6749 3419.6844 713.4099 -37.9690 -1356.0208 0.0000 7785.9741 4915.3730 20570.5163 300.2583 15655.1433 20612.7166 300.5877 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 1824.3064 3314.2828 3430.1183 711.7712 -38.1077 -1334.0879 0.0000 7774.3788 4906.4191 20589.0810 299.7114 15682.6619 20630.5758 301.1272 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: 5520.59, 0.0128018/step Wall: 5558.51, 0.0128736/step, 0.261048 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 429000 1857.7974 3306.3568 3389.0508 711.6546 -38.0901 -1349.3192 0.0000 7771.4028 4912.0858 20560.9389 300.0575 15648.8531 20601.3177 299.9828 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 1844.5199 3265.8521 3430.7022 736.0989 -38.5498 -1335.5234 0.0000 7774.0637 4911.3381 20588.5015 300.0119 15677.1635 20625.7151 299.5213 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 1787.2781 3368.9042 3399.0975 674.4868 -39.1905 -1344.2537 0.0000 7779.9861 4866.9441 20493.2525 297.3000 15626.3084 20530.7824 300.1384 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 1784.0676 3338.0596 3391.8932 710.4022 -39.4997 -1355.9534 0.0000 7773.9601 4904.9922 20507.9219 299.6242 15602.9296 20550.6788 298.2093 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 1781.5466 3296.0274 3393.7189 741.1358 -40.2824 -1328.3533 0.0000 7774.8649 4883.1230 20501.7809 298.2883 15618.6579 20539.8626 298.3039 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 1821.0190 3323.0287 3407.0890 712.9397 -40.3135 -1316.8386 0.0000 7769.2802 4830.9908 20507.1954 295.1038 15676.2045 20548.7480 298.4277 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 1785.5437 3357.5717 3398.4585 686.9624 -38.5054 -1352.1241 0.0000 7764.9412 4920.1684 20523.0164 300.5513 15602.8480 20562.6930 299.2778 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 1819.5362 3186.4157 3423.5178 746.6540 -38.0521 -1341.1974 0.0000 7765.8340 4959.7773 20522.4855 302.9708 15562.7082 20564.0223 298.1739 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 1846.4842 3327.3547 3426.3174 710.5254 -38.8705 -1321.4240 0.0000 7774.1184 4846.2223 20570.7277 296.0342 15724.5054 20614.6759 298.8907 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 1839.6118 3289.0729 3452.5043 700.7799 -39.4866 -1364.4111 0.0000 7773.5996 4983.6189 20635.2897 304.4272 15651.6708 20675.5417 302.0032 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: 5533.38, 0.0127951/step Wall: 5571.37, 0.0128653/step, 0.257306 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430000 1850.2884 3241.5464 3450.4276 728.2206 -40.2225 -1325.8296 0.0000 7771.3300 4862.0325 20537.7933 297.0000 15675.7609 20571.1408 302.3528 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 1822.5869 3302.2145 3443.9423 716.7185 -40.3555 -1359.6961 0.0000 7773.5364 4880.6729 20539.6197 298.1387 15658.9469 20578.8287 299.1793 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 1807.3102 3338.1939 3441.0739 689.9892 -39.6110 -1350.0125 0.0000 7769.8831 4867.3911 20524.2179 297.3273 15656.8267 20562.3135 298.8451 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 1763.8821 3350.0130 3417.0623 682.2194 -39.7947 -1334.9379 0.0000 7773.4762 4925.7358 20537.6561 300.8914 15611.9203 20582.5748 299.7996 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 1817.7676 3294.6015 3400.9194 703.9577 -39.7612 -1319.2475 0.0000 7769.6145 4904.8677 20532.7197 299.6166 15627.8520 20568.2122 300.1101 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 1807.3629 3317.1881 3417.3891 695.6013 -40.1127 -1363.3871 0.0000 7774.2488 4860.9980 20469.2884 296.9368 15608.2904 20508.6244 299.4213 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 1746.5326 3321.3275 3398.6298 679.0407 -39.6038 -1359.9801 0.0000 7784.9099 4887.0091 20417.8655 298.5257 15530.8564 20461.3537 296.1010 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 1817.0386 3265.0093 3425.6147 739.0138 -39.7116 -1346.8816 0.0000 7783.2682 4846.3665 20489.7179 296.0430 15643.3514 20534.5443 296.8580 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 1767.7041 3275.5421 3402.1515 715.7858 -38.3263 -1343.2035 0.0000 7780.2215 4909.6226 20469.4977 299.9071 15559.8751 20507.3321 297.6429 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 1795.6404 3326.8634 3426.1990 700.5731 -39.6069 -1343.8843 0.0000 7774.5398 4876.7104 20517.0349 297.8966 15640.3244 20555.9022 297.8759 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: 5546.2, 0.0128124/step Wall: 5584.26, 0.0128845/step, 0.254112 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 431000 1799.0804 3307.2816 3425.5572 687.2255 -39.5837 -1330.9700 0.0000 7778.1119 4900.7404 20527.4433 299.3645 15626.7029 20565.8571 298.4723 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 1783.7148 3303.4423 3439.9412 713.1231 -40.5219 -1373.3669 0.0000 7769.4183 4958.6826 20554.4334 302.9039 15595.7508 20592.0942 299.8648 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 1811.4852 3276.3396 3416.7950 700.8305 -40.2684 -1361.7404 0.0000 7780.9195 4894.2277 20478.5886 298.9667 15584.3609 20516.0708 297.8192 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 1786.1273 3265.1052 3429.4651 734.0494 -39.8776 -1390.1287 0.0000 7772.6439 4931.5798 20488.9645 301.2483 15557.3846 20531.3011 298.4289 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 1762.2193 3297.1189 3452.9009 699.1824 -39.8114 -1339.0197 0.0000 7768.0578 4839.9554 20440.6036 295.6514 15600.6482 20478.1374 298.2299 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 1816.0797 3300.3627 3415.9068 709.4555 -40.0132 -1367.7873 0.0000 7773.5670 4884.7479 20492.3190 298.3876 15607.5711 20530.0333 297.4312 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 1704.2061 3356.5781 3380.5898 682.7122 -39.3110 -1311.2179 0.0000 7767.0078 4880.8369 20421.4021 298.1487 15540.5652 20466.4765 297.3033 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 1806.6663 3326.6813 3423.6060 688.7584 -39.6934 -1327.3260 0.0000 7767.3431 4862.9224 20508.9581 297.0544 15646.0357 20543.7148 297.3076 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 1823.0779 3295.0458 3433.3556 760.3695 -40.0895 -1353.3812 0.0000 7771.5042 4876.3159 20566.1982 297.8725 15689.8823 20605.9097 300.2883 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 1768.6852 3302.9315 3418.0635 715.1031 -39.3666 -1320.1184 0.0000 7767.3275 4853.2708 20465.8965 296.4648 15612.6257 20506.9838 298.6612 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: 5558.98, 0.0127836/step Wall: 5597.11, 0.0128539/step, 0.249937 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 432000 1799.8514 3225.3807 3410.1760 704.8079 -38.5144 -1337.6779 0.0000 7775.6594 4903.1898 20442.8728 299.5141 15539.6830 20478.3511 296.2463 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 1715.7426 3272.6013 3401.5858 700.5511 -39.1837 -1294.3098 0.0000 7769.5852 4933.8230 20460.3955 301.3854 15526.5725 20504.2614 297.4294 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 1780.2391 3315.1166 3418.3526 733.3830 -39.4718 -1332.3846 0.0000 7765.7229 4851.7864 20492.7441 296.3741 15640.9577 20526.4765 298.0004 LDB: ============= START OF LOAD BALANCING ============== 5601.05 LDB: ============== END OF LOAD BALANCING =============== 5601.05 LDB: =============== DONE WITH MIGRATION ================ 5601.05 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 1840.1273 3303.2338 3454.9018 693.8969 -39.8298 -1335.0967 0.0000 7771.9138 4913.6347 20602.7817 300.1522 15689.1471 20640.2419 299.8509 LDB: ============= START OF LOAD BALANCING ============== 5602.36 LDB: ============== END OF LOAD BALANCING =============== 5602.36 LDB: =============== DONE WITH MIGRATION ================ 5602.36 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 1778.3195 3282.3284 3427.7371 713.6407 -38.8336 -1317.4103 0.0000 7764.6759 4946.3801 20556.8378 302.1524 15610.4577 20600.3175 300.3799 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 1821.5103 3302.1339 3400.4238 696.8212 -39.9954 -1309.5117 0.0000 7765.7583 4909.7531 20546.8934 299.9150 15637.1403 20585.2937 300.7264 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 1849.4310 3241.1053 3400.4747 690.5674 -38.8312 -1363.3274 0.0000 7771.9698 5000.0625 20551.4521 305.4316 15551.3896 20591.2394 300.6226 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 1808.5841 3304.4519 3414.1897 720.0283 -39.1722 -1381.5251 0.0000 7776.2412 4940.3317 20543.1297 301.7830 15602.7980 20584.4533 299.7350 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 1825.2177 3359.8693 3436.8978 674.4439 -39.2410 -1367.0593 0.0000 7779.0875 4980.8476 20650.0636 304.2579 15669.2160 20689.0757 300.6529 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 1814.4568 3351.4853 3427.6220 688.3583 -38.7155 -1354.5521 0.0000 7774.6661 4938.2621 20601.5830 301.6565 15663.3209 20642.4003 303.0233 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: 5571.8, 0.0128164/step Wall: 5610, 0.0128894/step, 0.247047 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 433000 1886.5622 3332.0092 3429.6446 690.9963 -38.2051 -1319.4250 0.0000 7778.8514 4880.9482 20641.3818 298.1555 15760.4336 20678.7111 301.7966 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 1801.3353 3338.9746 3402.8397 708.4850 -38.4317 -1347.0762 0.0000 7774.7655 4945.7781 20586.6703 302.1157 15640.8922 20628.3686 302.5504 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 1799.1347 3328.7976 3405.1936 714.7926 -38.8908 -1362.5334 0.0000 7783.5924 4901.7961 20531.8827 299.4290 15630.0867 20572.7592 300.0804 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 1863.8486 3311.7460 3435.6101 683.4928 -39.0370 -1375.4132 0.0000 7784.2816 4882.0671 20546.5961 298.2238 15664.5289 20589.4666 300.5207 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 1825.3253 3258.1458 3430.3605 731.4008 -37.6091 -1383.5569 0.0000 7787.8908 4955.8417 20567.7991 302.7304 15611.9573 20614.7744 298.6890 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 1775.2810 3343.8721 3390.0640 721.4641 -38.2589 -1369.9331 0.0000 7784.7398 4931.4641 20538.6931 301.2413 15607.2290 20579.6151 299.8068 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 1856.4339 3371.4644 3428.4400 703.4224 -37.4018 -1323.5915 0.0000 7785.1902 4849.2577 20633.2153 296.2197 15783.9576 20673.1029 299.4934 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 1795.5903 3398.4873 3427.7352 707.2814 -37.1125 -1364.5779 0.0000 7782.9120 4931.3843 20641.7001 301.2364 15710.3158 20684.9438 303.0306 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 1794.4681 3348.6681 3403.9866 703.7094 -38.1830 -1395.4792 0.0000 7784.7670 5002.7252 20604.6621 305.5943 15601.9369 20648.9780 302.4921 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 1773.9347 3231.8656 3432.2702 727.8668 -37.1613 -1333.7157 0.0000 7780.8617 4977.0962 20553.0182 304.0287 15575.9220 20595.7180 301.3184 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: 5584.57, 0.0127698/step Wall: 5622.85, 0.0128437/step, 0.242603 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 434000 1801.4236 3325.0024 3452.9203 717.6954 -39.0119 -1368.9493 0.0000 7791.4576 4979.9200 20660.4581 304.2012 15680.5380 20704.0128 300.9897 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 1803.4568 3330.2707 3442.0494 687.8531 -39.2029 -1324.8483 0.0000 7786.7753 4916.3371 20602.6913 300.3172 15686.3543 20642.8266 303.2802 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 1790.8621 3288.5250 3423.4736 731.3965 -39.3862 -1372.4958 0.0000 7783.0292 4950.1146 20555.5190 302.3806 15605.4044 20598.6419 299.8857 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 1805.4421 3288.1924 3448.8406 683.7384 -39.1791 -1326.9284 0.0000 7775.7779 4865.0767 20500.9607 297.1860 15635.8840 20540.8073 298.5029 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 1762.4837 3328.4413 3444.8164 686.7836 -38.2394 -1339.4665 0.0000 7782.8124 4863.6970 20491.3284 297.1017 15627.6315 20535.6556 299.5730 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 1823.8525 3287.8373 3432.5279 707.9051 -38.0261 -1360.1293 0.0000 7784.7110 4892.2615 20530.9400 298.8466 15638.6785 20568.2964 296.6005 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 1852.6277 3298.0230 3438.0958 687.2131 -38.0655 -1377.7593 0.0000 7788.4887 4915.1591 20563.7826 300.2453 15648.6235 20602.8375 300.4067 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 1806.6131 3311.4393 3444.8556 704.1675 -36.9521 -1335.3286 0.0000 7784.1810 4842.5997 20521.5755 295.8129 15678.9758 20558.2058 299.2427 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 1845.0236 3310.3044 3390.0418 692.2463 -37.8687 -1355.2957 0.0000 7779.7315 4924.6574 20548.8407 300.8255 15624.1833 20587.0232 299.9024 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 1787.1146 3339.5210 3408.7522 714.3668 -38.5891 -1334.8341 0.0000 7781.5205 4943.0201 20600.8719 301.9472 15657.8518 20639.9629 300.5721 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: 5597.34, 0.0127713/step Wall: 5635.69, 0.0128417/step, 0.238999 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 435000 1807.4650 3333.1481 3446.4395 705.7282 -38.9480 -1378.3118 0.0000 7783.4252 4924.5313 20583.4776 300.8178 15658.9463 20627.5977 300.6035 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 1813.7979 3347.2367 3441.8216 707.2843 -39.5502 -1325.4062 0.0000 7785.3955 4856.6657 20587.2454 296.6722 15730.5796 20624.9555 300.8283 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 1897.6045 3283.3552 3428.7807 678.0972 -39.0349 -1358.8568 0.0000 7788.3177 4868.3468 20546.6104 297.3857 15678.2635 20584.3456 299.5425 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 1797.2729 3280.5617 3420.6478 684.2131 -39.2623 -1331.2045 0.0000 7782.2569 4898.7084 20493.1941 299.2404 15594.4857 20536.2731 299.1393 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 1810.4982 3320.2155 3431.7484 705.4129 -37.7641 -1323.5226 0.0000 7768.1593 4885.1839 20559.9315 298.4142 15674.7476 20599.8854 298.0485 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 1818.1934 3259.4173 3432.1603 679.2894 -39.5263 -1334.9254 0.0000 7773.2408 4843.1880 20431.0375 295.8489 15587.8495 20466.1276 298.6514 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 1813.2789 3310.5331 3439.0961 719.2238 -38.6627 -1367.4092 0.0000 7777.6113 4836.1352 20489.8065 295.4181 15653.6713 20528.2498 296.4659 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 1806.2647 3246.2793 3444.0173 730.5997 -38.2981 -1363.0903 0.0000 7776.6775 4846.8529 20449.3030 296.0728 15602.4501 20487.0850 297.4064 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 1851.3166 3320.8760 3431.9856 684.3808 -38.0352 -1395.7471 0.0000 7779.7028 4844.1812 20478.6608 295.9095 15634.4795 20517.4034 295.8208 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 1832.3845 3302.5003 3399.1990 711.2416 -38.7187 -1358.5256 0.0000 7774.5838 4782.6289 20405.2938 292.1496 15622.6649 20445.9914 297.9328 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: 5610.12, 0.0127838/step Wall: 5648.54, 0.0128538/step, 0.235653 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 436000 1745.6657 3290.9808 3425.8730 724.2503 -38.1271 -1369.4906 0.0000 7766.5122 4876.0435 20421.7080 297.8559 15545.6644 20458.4332 297.0278 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 1749.8786 3340.0122 3404.5536 691.4619 -37.9165 -1349.2655 0.0000 7767.6828 4802.2118 20368.6188 293.3458 15566.4071 20406.3184 296.7407 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 1791.7203 3238.7727 3410.8040 706.8822 -38.9832 -1366.2337 0.0000 7776.5030 4891.6724 20411.1376 298.8106 15519.4653 20451.5324 295.4756 LDB: ============= START OF LOAD BALANCING ============== 5652.47 LDB: ============== END OF LOAD BALANCING =============== 5652.47 LDB: =============== DONE WITH MIGRATION ================ 5652.47 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 1800.7809 3209.9907 3388.8286 683.4694 -38.7835 -1323.3483 0.0000 7773.8765 4879.5098 20374.3240 298.0676 15494.8143 20413.8985 296.6498 LDB: ============= START OF LOAD BALANCING ============== 5653.78 LDB: ============== END OF LOAD BALANCING =============== 5653.78 LDB: =============== DONE WITH MIGRATION ================ 5653.78 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 1801.9136 3267.3486 3425.0879 690.3041 -39.9086 -1385.3061 0.0000 7781.4375 4759.0412 20299.9182 290.7087 15540.8770 20341.1227 293.7946 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 1783.5034 3210.5916 3445.2021 709.7745 -40.6471 -1342.8936 0.0000 7783.7283 4843.8045 20393.0637 295.8865 15549.2593 20434.7863 294.3720 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 1775.1862 3293.4751 3415.5091 731.0947 -39.3547 -1356.0781 0.0000 7779.0801 4851.2644 20450.1768 296.3422 15598.9124 20490.7710 294.2262 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 1816.5370 3374.4504 3454.3572 680.9891 -39.2404 -1366.2521 0.0000 7770.8620 4822.1438 20513.8470 294.5634 15691.7032 20550.6291 298.2960 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 1798.0389 3324.7967 3437.4091 678.3169 -39.4930 -1355.6309 0.0000 7772.3079 4891.8142 20507.5598 298.8192 15615.7456 20548.9086 299.1034 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 1801.5026 3306.9528 3417.0135 730.2572 -38.2014 -1329.4817 0.0000 7770.7770 4847.0857 20505.9059 296.0870 15658.8202 20545.0078 298.6704 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: 5622.91, 0.0127869/step Wall: 5661.4, 0.0128582/step, 0.232161 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 437000 1765.7547 3283.6157 3443.2775 686.1755 -38.5183 -1339.3723 0.0000 7769.1667 4917.2396 20487.3390 300.3724 15570.0994 20528.1133 298.2770 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 1717.6806 3284.3993 3430.3515 703.5088 -38.2614 -1315.4652 0.0000 7773.5228 4918.0129 20473.7492 300.4196 15555.7363 20510.5056 297.8138 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 1766.6258 3262.1003 3456.1772 697.8248 -40.0204 -1343.7528 0.0000 7776.6909 4881.7384 20457.3843 298.2038 15575.6459 20494.8997 298.5167 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 1782.7915 3282.3242 3423.2448 740.7089 -39.8838 -1334.3140 0.0000 7777.4434 4844.8517 20477.1668 295.9505 15632.3151 20513.8236 298.6573 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 1780.6516 3261.9387 3390.1997 739.1410 -40.1118 -1345.8011 0.0000 7780.0960 4948.1963 20514.3104 302.2634 15566.1141 20556.6495 300.0348 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 1784.0940 3301.7997 3412.2063 722.4257 -41.0771 -1351.1304 0.0000 7784.7849 4962.1322 20575.2352 303.1147 15613.1030 20618.9940 300.2958 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 1782.4213 3359.1159 3442.0127 699.8324 -41.1264 -1401.0164 0.0000 7782.1483 4874.7064 20498.0940 297.7742 15623.3877 20541.2745 298.5052 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 1792.5990 3295.5436 3412.4387 681.8587 -40.4692 -1352.3674 0.0000 7777.4362 4807.9529 20374.9924 293.6965 15567.0395 20416.1587 296.1556 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 1761.2733 3277.0086 3418.3799 740.9032 -41.3752 -1409.9039 0.0000 7779.6900 4927.2890 20453.2648 300.9862 15525.9758 20492.4795 296.5581 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 1819.5903 3328.4834 3402.2505 703.1389 -41.5294 -1407.9315 0.0000 7782.5314 4915.8604 20502.3941 300.2881 15586.5337 20541.4344 297.7497 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: 5635.7, 0.0127888/step Wall: 5674.26, 0.0128588/step, 0.228601 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 438000 1819.2355 3343.6043 3421.6701 713.8754 -40.5794 -1350.5850 0.0000 7777.3702 4862.5368 20547.1279 297.0308 15684.5911 20593.2674 298.6967 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 1807.9712 3332.3504 3411.8105 731.4698 -40.8809 -1384.6317 0.0000 7778.4362 4888.6817 20525.2073 298.6279 15636.5255 20565.8829 298.6153 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 1842.7993 3314.9024 3418.0652 703.7037 -42.4480 -1379.2995 0.0000 7775.0025 4905.6211 20538.3466 299.6626 15632.7255 20583.7619 299.9972 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 1837.0207 3348.1232 3440.6264 715.9750 -41.8513 -1363.1064 0.0000 7767.5475 4804.2979 20508.6329 293.4733 15704.3350 20540.7663 299.7519 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 1838.2431 3287.0105 3389.8941 725.9193 -41.6524 -1352.8335 0.0000 7767.4142 4935.3111 20549.3066 301.4763 15613.9954 20589.2306 298.2512 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 1743.0606 3356.9554 3410.3671 698.7583 -40.1916 -1363.1773 0.0000 7773.2558 4939.9223 20518.9507 301.7580 15579.0284 20560.4591 299.9572 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 1891.3081 3307.0713 3412.2866 702.4436 -40.3126 -1397.1319 0.0000 7779.3177 4931.7446 20586.7275 301.2584 15654.9829 20620.7365 300.6986 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 1869.4893 3346.7939 3423.5128 704.9587 -39.9343 -1366.4631 0.0000 7790.3402 4909.8024 20638.4998 299.9181 15728.6974 20675.6909 301.9544 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 1803.5717 3370.0073 3443.8232 758.7245 -39.5621 -1345.3861 0.0000 7789.4137 4883.4168 20664.0090 298.3063 15780.5922 20699.1820 301.2980 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 1841.5430 3252.6332 3435.7940 727.3924 -37.6366 -1319.1032 0.0000 7781.4736 4940.6944 20622.7908 301.8051 15682.0963 20660.9882 301.9096 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: 5648.48, 0.0127835/step Wall: 5687.11, 0.0128544/step, 0.224951 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 439000 1843.1571 3301.5064 3421.7254 710.8544 -39.1852 -1354.9966 0.0000 7785.2294 4945.1209 20613.4118 302.0755 15668.2909 20650.4577 302.4938 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 1835.1768 3340.4719 3400.3406 691.0626 -39.2964 -1346.9829 0.0000 7781.8868 4929.1711 20591.8305 301.1012 15662.6594 20631.8688 301.9934 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 1839.0671 3324.0396 3401.6435 735.6061 -39.2720 -1354.9345 0.0000 7784.6770 4883.5860 20574.4127 298.3166 15690.8268 20613.8127 300.1076 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 1834.0253 3244.6763 3445.7560 740.2521 -38.3207 -1333.4852 0.0000 7778.5598 4892.6820 20564.1456 298.8722 15671.4635 20602.5072 301.7960 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 1789.1254 3347.9493 3420.4292 688.8222 -39.1966 -1337.6675 0.0000 7779.7973 4868.6243 20517.8837 297.4027 15649.2595 20561.0643 299.3631 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 1772.3713 3330.4976 3419.7235 691.9004 -40.3848 -1347.4850 0.0000 7780.8426 4882.1989 20489.6645 298.2319 15607.4656 20531.2931 299.7946 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 1800.0337 3320.6148 3426.6587 699.7444 -40.3110 -1372.2096 0.0000 7790.0184 4827.3704 20451.9200 294.8827 15624.5496 20494.7879 297.0056 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 1833.1025 3295.5577 3401.5724 729.5103 -39.6346 -1381.2643 0.0000 7788.5898 4932.5282 20559.9620 301.3063 15627.4338 20601.3998 298.5820 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 1837.0115 3329.5986 3414.3158 685.5833 -38.4553 -1306.5128 0.0000 7775.3418 4832.5382 20529.4211 295.1983 15696.8829 20569.6707 299.3530 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 1808.2955 3337.6443 3385.0587 675.7183 -38.9806 -1344.0813 0.0000 7778.7986 4946.1309 20548.5844 302.1372 15602.4534 20593.9170 299.1487 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: 5661.25, 0.0127686/step Wall: 5699.95, 0.0128393/step, 0.22112 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440000 1793.6451 3333.5901 3394.8475 694.6851 -38.9081 -1356.5170 0.0000 7781.2419 4970.4433 20573.0278 303.6223 15602.5845 20614.1057 299.2861 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 1892.9600 3326.3691 3394.3610 678.7988 -39.0414 -1340.6370 0.0000 7781.5044 4884.0568 20578.3717 298.3454 15694.3149 20620.2549 301.6435 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 1788.5196 3373.2280 3425.2216 696.3892 -40.2964 -1389.6162 0.0000 7779.1649 4907.2109 20539.8217 299.7598 15632.6108 20577.4018 299.0904 LDB: ============= START OF LOAD BALANCING ============== 5703.88 LDB: ============== END OF LOAD BALANCING =============== 5703.88 LDB: =============== DONE WITH MIGRATION ================ 5703.88 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 1763.2804 3315.9037 3466.8163 730.3866 -38.7506 -1356.1557 0.0000 7774.1814 4893.8413 20549.5034 298.9431 15655.6621 20593.0352 298.5821 LDB: ============= START OF LOAD BALANCING ============== 5705.18 LDB: ============== END OF LOAD BALANCING =============== 5705.18 LDB: =============== DONE WITH MIGRATION ================ 5705.18 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 1798.1267 3269.1408 3433.4243 697.9103 -38.7064 -1324.0527 0.0000 7777.7539 4905.6711 20519.2680 299.6657 15613.5969 20560.5609 297.7275 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 1847.2793 3215.8318 3463.9680 735.6123 -37.6928 -1329.6193 0.0000 7775.7393 4898.0606 20569.1791 299.2008 15671.1185 20602.3253 299.2028 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 1811.2413 3262.8367 3450.6890 708.5712 -39.2550 -1353.5573 0.0000 7772.6308 4871.0839 20484.2406 297.5529 15613.1567 20527.3573 299.7142 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 1832.5072 3299.0923 3429.4143 695.4922 -38.7921 -1352.2669 0.0000 7771.2196 4825.3878 20462.0544 294.7615 15636.6667 20505.3082 297.0893 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 1825.4192 3281.5833 3395.7353 716.9977 -38.6711 -1349.5733 0.0000 7772.5155 4833.1219 20437.1284 295.2340 15604.0066 20481.6165 295.7167 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 1801.4429 3283.0365 3411.4271 691.6089 -38.6623 -1354.5526 0.0000 7779.4663 4893.0898 20466.8565 298.8972 15573.7667 20511.2132 298.8472 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: 5674.04, 0.0127893/step Wall: 5712.81, 0.0128598/step, 0.217902 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 441000 1786.1269 3283.7324 3391.6187 709.8754 -38.5827 -1336.7557 0.0000 7777.1297 4813.6020 20386.7468 294.0416 15573.1448 20428.7547 295.2228 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 1797.1868 3315.8803 3398.0762 697.2868 -39.0930 -1371.8452 0.0000 7789.7726 4863.4228 20450.6873 297.0849 15587.2645 20494.3490 293.6547 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 1848.9949 3328.1271 3419.9929 665.9055 -39.2829 -1316.6859 0.0000 7779.2176 4855.4249 20541.6942 296.5964 15686.2694 20586.1879 298.6259 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 1779.3111 3355.4029 3429.3414 718.8675 -39.7608 -1350.4677 0.0000 7771.7831 4951.0490 20615.5265 302.4376 15664.4775 20660.3745 299.3082 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 1804.9719 3337.3999 3451.7856 700.9096 -40.1874 -1347.3978 0.0000 7773.3693 4991.3205 20672.1715 304.8976 15680.8510 20708.6866 304.2687 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 1842.5917 3311.4596 3427.0815 706.8917 -38.9912 -1305.5592 0.0000 7769.2484 4874.7498 20587.4722 297.7768 15712.7225 20626.6204 302.7079 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 1855.3355 3257.4254 3424.0217 727.9402 -38.7793 -1372.5890 0.0000 7778.7943 4915.6239 20547.7728 300.2737 15632.1489 20585.4272 300.6508 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 1811.5948 3343.9869 3410.4963 709.0938 -37.7376 -1371.8412 0.0000 7778.5372 4922.8444 20566.9746 300.7147 15644.1301 20608.5367 301.3770 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 1806.1056 3330.6832 3392.8489 681.3382 -37.6003 -1325.0224 0.0000 7785.2898 4891.4260 20525.0689 298.7955 15633.6429 20562.6356 299.3943 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 1749.2995 3317.9346 3405.5846 698.9824 -36.8695 -1327.4941 0.0000 7783.8721 4972.6474 20563.9570 303.7570 15591.3096 20606.1648 300.4004 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: 5686.81, 0.0127736/step Wall: 5725.66, 0.0128436/step, 0.214061 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 442000 1788.7531 3361.7807 3431.6201 704.5154 -36.7276 -1350.3944 0.0000 7785.1545 4896.6489 20581.3507 299.1146 15684.7018 20616.8933 300.5585 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 1832.1085 3309.8902 3424.4528 706.1259 -38.5571 -1373.1024 0.0000 7781.6637 4908.1027 20550.6843 299.8142 15642.5816 20590.6211 299.5221 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 1793.5833 3251.3748 3446.9185 718.0958 -38.6553 -1350.9647 0.0000 7776.7377 4952.6169 20549.7069 302.5334 15597.0900 20586.2264 299.9998 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 1819.4160 3285.1318 3438.5010 714.3103 -39.7713 -1339.2938 0.0000 7769.3868 4843.7441 20491.4249 295.8828 15647.6808 20522.4257 299.4364 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 1765.7298 3281.5123 3444.1709 744.5104 -40.1767 -1344.1296 0.0000 7772.1482 4866.7247 20490.4899 297.2866 15623.7652 20528.3314 298.8580 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 1805.7448 3309.2104 3418.9973 688.9681 -41.5019 -1330.5966 0.0000 7775.4238 4891.5398 20517.7857 298.8025 15626.2459 20558.9700 298.6356 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 1800.4117 3318.1448 3423.5766 709.9966 -40.0017 -1350.0605 0.0000 7782.6676 4904.9782 20549.7134 299.6234 15644.7352 20586.3245 298.6562 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 1812.1559 3277.2056 3446.5429 710.8939 -39.1765 -1310.6542 0.0000 7780.8849 4914.0922 20591.9446 300.1801 15677.8523 20630.9795 300.2626 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 1836.1129 3298.7384 3411.7406 698.3091 -37.8913 -1351.8552 0.0000 7781.8564 4925.4867 20562.4976 300.8761 15637.0109 20603.3001 299.3587 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 1817.4917 3325.3444 3445.4369 717.0159 -38.7334 -1297.5626 0.0000 7786.4785 4847.1105 20602.5820 296.0885 15755.4714 20639.3537 302.3530 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: 5699.62, 0.0128075/step Wall: 5738.53, 0.0128778/step, 0.211053 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 443000 1765.5907 3340.5292 3461.3806 690.6030 -38.3228 -1353.6939 0.0000 7788.0512 4894.2811 20548.4191 298.9699 15654.1380 20585.1991 300.0738 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 1806.8978 3373.3863 3422.9763 708.3655 -39.1479 -1355.5195 0.0000 7791.5959 4954.1658 20662.7203 302.6280 15708.5544 20705.2177 301.0357 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 1796.4971 3337.1381 3449.8377 721.3855 -38.8900 -1357.7959 0.0000 7792.7605 4958.1331 20659.0661 302.8704 15700.9329 20702.4808 303.8415 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 1820.0602 3315.9260 3380.8968 694.2488 -39.0915 -1325.3907 0.0000 7788.7887 4955.3172 20590.7556 302.6984 15635.4384 20634.0218 302.8248 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 1822.4353 3320.3141 3412.2462 707.3788 -39.6352 -1353.0164 0.0000 7788.1962 4924.4258 20582.3449 300.8113 15657.9190 20623.9301 301.3178 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 1812.1682 3249.6475 3418.0228 708.8927 -39.0684 -1339.4940 0.0000 7785.7619 4912.0962 20508.0269 300.0582 15595.9307 20550.6776 298.1415 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 1865.3900 3332.5735 3416.7667 687.2874 -39.5190 -1340.7182 0.0000 7783.0456 4806.8032 20511.6292 293.6263 15704.8260 20549.8050 298.0706 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 1814.6727 3276.1447 3434.4696 700.2115 -38.6898 -1332.5001 0.0000 7778.7891 4893.3651 20526.4628 298.9140 15633.0977 20565.6837 299.0426 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 1772.3140 3293.7382 3431.7779 771.0725 -37.1316 -1344.3266 0.0000 7780.3123 4942.9075 20610.6642 301.9403 15667.7567 20652.2156 300.6168 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 1793.6654 3304.7292 3451.8790 721.0218 -36.8831 -1329.7529 0.0000 7779.6367 4920.4837 20604.7798 300.5705 15684.2961 20643.4857 301.0886 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: 5712.39, 0.0127712/step Wall: 5751.38, 0.0128421/step, 0.2069 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 444000 1845.5841 3356.9079 3404.2566 700.2316 -36.3530 -1357.9623 0.0000 7789.1859 4939.6857 20641.5365 301.7435 15701.8508 20681.8588 301.1791 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 1812.5025 3359.8875 3412.1969 684.6375 -36.1841 -1374.0999 0.0000 7788.5723 4995.4984 20643.0111 305.1528 15647.5128 20681.3608 302.0434 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 1791.3983 3308.5881 3436.2808 710.9784 -35.8368 -1358.4359 0.0000 7781.8034 4891.9484 20526.7246 298.8274 15634.7762 20565.5836 299.7597 LDB: ============= START OF LOAD BALANCING ============== 5755.31 LDB: ============== END OF LOAD BALANCING =============== 5755.31 LDB: =============== DONE WITH MIGRATION ================ 5755.31 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 1816.1913 3336.8405 3446.2887 709.0879 -35.1394 -1387.5829 0.0000 7783.3012 4926.1270 20595.1144 300.9153 15668.9873 20632.9777 300.4581 LDB: ============= START OF LOAD BALANCING ============== 5756.61 LDB: ============== END OF LOAD BALANCING =============== 5756.61 LDB: =============== DONE WITH MIGRATION ================ 5756.62 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 1804.0506 3335.3454 3454.7111 711.3782 -35.4952 -1340.7634 0.0000 7779.1376 4874.8966 20583.2610 297.7858 15708.3644 20617.9427 299.6229 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 1850.4931 3282.4329 3458.2942 711.6830 -35.2823 -1373.5183 0.0000 7777.5621 4901.8658 20573.5305 299.4332 15671.6647 20613.5014 299.8541 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 1812.1283 3260.5828 3473.2785 698.3420 -36.0763 -1350.5557 0.0000 7774.8455 4905.5194 20538.0646 299.6564 15632.5453 20581.6425 299.5451 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 1807.9928 3366.5293 3428.6498 667.3941 -37.1476 -1327.4446 0.0000 7773.1660 4790.4611 20469.6010 292.6280 15679.1399 20506.1227 298.9341 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 1759.4661 3312.1647 3394.7774 666.4198 -38.0879 -1340.7515 0.0000 7775.4633 4870.0893 20399.5411 297.4922 15529.4518 20441.0830 296.5676 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 1824.8275 3305.3577 3428.0964 690.6576 -37.9574 -1346.5097 0.0000 7779.6782 4811.7656 20455.9159 293.9294 15644.1503 20491.5623 295.4208 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: 5725.18, 0.0127926/step Wall: 5764.24, 0.0128628/step, 0.203661 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 445000 1776.6236 3212.3751 3430.0305 710.4518 -38.8884 -1359.8888 0.0000 7780.4878 4881.8845 20393.0760 298.2127 15511.1915 20433.5186 295.4539 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 1813.2185 3265.4403 3427.9017 716.8109 -38.1558 -1357.2404 0.0000 7786.3722 4796.3004 20410.6480 292.9847 15614.3476 20451.1658 295.0830 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 1766.7697 3184.4522 3429.5749 722.8420 -38.1020 -1314.7227 0.0000 7779.8577 4821.5074 20352.1792 294.5245 15530.6719 20385.6705 294.1942 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 1812.3160 3288.0856 3410.4820 703.0324 -38.9709 -1328.3090 0.0000 7780.2224 4813.2119 20440.0705 294.0178 15626.8586 20477.6562 295.4251 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 1785.7719 3244.3967 3431.0106 700.9895 -38.4830 -1360.3109 0.0000 7780.7670 4937.5943 20481.7360 301.6157 15544.1417 20521.2930 298.2232 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 1816.8224 3249.2322 3401.0800 690.1708 -38.3486 -1326.3002 0.0000 7775.1480 4865.8018 20433.6064 297.2303 15567.8046 20475.1084 297.3057 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 1791.5984 3264.9290 3439.4472 700.4876 -37.7982 -1418.2999 0.0000 7782.4701 4928.1995 20451.0337 301.0419 15522.8342 20494.6264 295.4754 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 1823.9302 3179.6011 3466.6470 738.5191 -37.7896 -1345.8048 0.0000 7778.9828 4827.0057 20431.0915 294.8604 15604.0858 20469.9692 296.1508 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 1816.6323 3230.4799 3440.7148 710.6016 -36.2675 -1417.9648 0.0000 7792.5224 4865.4076 20402.1265 297.2062 15536.7188 20439.5421 295.0589 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 1784.4847 3257.4437 3411.8990 715.1241 -36.2489 -1322.9930 0.0000 7783.3835 4842.5217 20435.6148 295.8082 15593.0931 20479.8266 296.8931 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: 5737.92, 0.0127419/step Wall: 5777.05, 0.0128158/step, 0.199358 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 446000 1782.8003 3247.5778 3421.4376 746.2839 -37.0995 -1347.2697 0.0000 7789.7273 4797.8026 20401.2602 293.0765 15603.4576 20438.6672 294.9005 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 1784.8552 3277.3869 3400.9444 730.5783 -37.4611 -1374.1303 0.0000 7793.3467 4814.0742 20389.5943 294.0704 15575.5201 20431.2561 293.7737 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 1806.4136 3253.5349 3399.9506 718.9354 -36.9272 -1333.1589 0.0000 7793.0536 4857.5780 20459.3801 296.7279 15601.8020 20496.2093 296.7876 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 1787.0618 3263.4565 3397.9575 732.6589 -38.3265 -1367.4760 0.0000 7788.2342 4925.8150 20489.3815 300.8962 15563.5665 20524.0421 296.3629 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 1742.6231 3297.6143 3424.8478 723.7253 -36.8303 -1320.3872 0.0000 7779.8982 4858.6645 20470.1558 296.7943 15611.4913 20511.8622 299.0846 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 1804.9867 3259.3278 3454.5534 731.9431 -37.4407 -1384.8743 0.0000 7790.4566 4869.9634 20488.9160 297.4845 15618.9527 20526.7817 296.9671 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 1793.7314 3270.8239 3431.6667 695.2496 -36.0421 -1318.2211 0.0000 7784.2943 4881.7434 20503.2461 298.2041 15621.5027 20547.8489 296.9717 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 1791.8445 3219.0831 3440.3047 689.2979 -35.9258 -1318.0235 0.0000 7778.1702 4973.0555 20537.8067 303.7819 15564.7512 20576.2379 298.3310 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 1779.7757 3315.4309 3437.6689 698.6348 -36.3492 -1329.9108 0.0000 7787.0632 4886.7889 20539.1025 298.5123 15652.3136 20574.9152 300.3549 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 1773.9375 3298.4434 3426.8823 705.9678 -36.1293 -1324.8221 0.0000 7788.8684 4905.2836 20538.4316 299.6420 15633.1480 20582.9541 299.2586 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: 5750.64, 0.0127195/step Wall: 5789.84, 0.0127904/step, 0.195409 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 447000 1799.2584 3280.2157 3459.5214 722.3225 -35.2998 -1361.4972 0.0000 7787.6418 4858.4607 20510.6236 296.7818 15652.1628 20546.0792 299.0372 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 1788.9432 3340.3308 3420.0010 700.2687 -36.4894 -1348.3007 0.0000 7785.8690 4851.1422 20501.7648 296.3348 15650.6226 20539.2892 297.5242 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 1827.2733 3294.1880 3465.5838 710.8261 -36.3479 -1338.1983 0.0000 7785.9926 4806.9165 20516.2339 293.6332 15709.3175 20553.1419 297.0960 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 1832.4388 3332.6285 3439.3946 686.6100 -36.1107 -1362.3722 0.0000 7786.3026 4872.3849 20551.2765 297.6324 15678.8917 20591.6883 298.6237 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 1744.8835 3323.9819 3421.4203 718.8657 -36.7641 -1331.7462 0.0000 7778.2328 4967.3363 20586.2102 303.4325 15618.8739 20630.6547 299.9582 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 1787.4897 3328.7214 3405.8414 699.5952 -36.9437 -1358.8139 0.0000 7790.0547 4948.3539 20564.2986 302.2730 15615.9447 20600.8466 301.6934 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 1819.5248 3284.4498 3428.3897 721.0489 -37.6725 -1328.2844 0.0000 7786.0540 4899.7799 20573.2903 299.3058 15673.5104 20613.0745 300.3583 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 1838.1964 3308.2790 3455.3059 710.3694 -38.2608 -1409.8270 0.0000 7784.1056 4924.6002 20572.7687 300.8220 15648.1685 20617.1619 302.0623 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 1799.6581 3282.7449 3440.4778 702.2203 -37.9177 -1332.4417 0.0000 7782.9542 4989.8988 20627.5948 304.8108 15637.6960 20664.5902 300.6896 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 1854.2904 3280.6984 3428.6474 694.2778 -37.6906 -1353.4241 0.0000 7775.3838 4977.8608 20620.0439 304.0754 15642.1830 20659.1017 303.1203 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: 5763.36, 0.0127121/step Wall: 5802.63, 0.0127861/step, 0.191792 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 448000 1839.5498 3315.3765 3432.3510 692.2613 -37.1542 -1312.7064 0.0000 7774.6030 4940.8408 20645.1218 301.8141 15704.2810 20683.7301 303.3068 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 1771.0920 3314.0861 3423.0704 709.7506 -37.4762 -1346.7490 0.0000 7779.2909 4977.4896 20590.5545 304.0528 15613.0649 20632.7456 300.8249 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 1851.0616 3280.8238 3400.6450 696.7693 -36.9662 -1297.4812 0.0000 7770.8615 4867.5080 20533.2219 297.3345 15665.7139 20567.4430 300.9281 LDB: ============= START OF LOAD BALANCING ============== 5806.55 LDB: ============== END OF LOAD BALANCING =============== 5806.55 LDB: =============== DONE WITH MIGRATION ================ 5806.55 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 1779.8894 3268.0429 3428.6125 702.6274 -37.7241 -1316.1812 0.0000 7768.8056 4948.2700 20542.3426 302.2679 15594.0726 20584.4048 299.1671 LDB: ============= START OF LOAD BALANCING ============== 5807.84 LDB: ============== END OF LOAD BALANCING =============== 5807.84 LDB: =============== DONE WITH MIGRATION ================ 5807.84 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 1837.4989 3300.5578 3429.9696 690.4910 -36.9649 -1332.4586 0.0000 7773.4056 4916.6684 20579.1678 300.3375 15662.4993 20616.7458 301.3788 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 1796.2048 3316.3514 3445.3382 719.6385 -38.7478 -1321.9253 0.0000 7771.6191 4788.8530 20477.3319 292.5298 15688.4789 20515.9199 300.2877 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 1797.9778 3341.6402 3412.2763 712.6844 -39.2270 -1361.0750 0.0000 7775.0700 4825.7285 20465.0753 294.7824 15639.3468 20506.2240 297.9784 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 1795.5319 3276.2429 3420.6768 702.7262 -38.9025 -1338.3862 0.0000 7776.0174 4873.6477 20467.5540 297.7095 15593.9063 20503.1408 297.5393 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 1840.4470 3330.3303 3395.9366 713.5015 -38.6098 -1374.7770 0.0000 7772.7119 4791.2256 20430.7660 292.6747 15639.5404 20468.9454 297.1368 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 1759.9376 3259.3671 3399.7585 699.1206 -37.7033 -1305.7650 0.0000 7761.5041 4903.7449 20439.9646 299.5480 15536.2197 20482.5679 297.4266 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: 5776.09, 0.0127373/step Wall: 5815.44, 0.0128122/step, 0.188625 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 449000 1742.0232 3294.3113 3416.9465 700.7791 -37.3152 -1341.4609 0.0000 7772.8530 4975.7690 20523.9062 303.9477 15548.1372 20569.1890 297.5127 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 1773.3428 3253.8881 3474.2955 714.7455 -35.5175 -1348.6011 0.0000 7771.4632 4925.5202 20529.1366 300.8782 15603.6165 20573.4930 298.5808 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 1780.2568 3413.2389 3415.8186 659.8142 -35.3548 -1335.9268 0.0000 7778.4668 4922.8777 20599.1913 300.7168 15676.3136 20638.9728 298.2211 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 1822.5311 3335.1906 3400.1941 733.1700 -35.1049 -1344.2477 0.0000 7774.5974 4931.1669 20617.4974 301.2231 15686.3305 20657.5665 301.7356 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 1781.8039 3360.4053 3410.7756 684.2238 -36.4937 -1335.3499 0.0000 7779.1694 4934.1596 20578.6940 301.4059 15644.5343 20618.0522 301.3557 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 1796.0485 3337.0099 3455.5168 729.6233 -36.2784 -1348.5271 0.0000 7775.3061 4929.1306 20637.8298 301.0987 15708.6992 20675.9818 301.8918 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 1792.7837 3338.8231 3449.6517 689.9281 -36.7233 -1351.7457 0.0000 7783.7946 4883.9589 20550.4711 298.3394 15666.5123 20595.7894 300.4424 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 1789.4908 3368.7368 3441.9673 715.0654 -37.8072 -1359.8478 0.0000 7782.7376 4914.4653 20614.8083 300.2029 15700.3430 20653.3034 300.5244 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 1771.5305 3319.1591 3432.8352 704.4621 -37.6259 -1316.4258 0.0000 7784.6864 4977.5204 20636.1418 304.0546 15658.6215 20679.3436 301.9832 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 1826.0283 3265.6033 3449.0866 725.9323 -37.7925 -1299.6014 0.0000 7783.8073 4915.6523 20628.7162 300.2754 15713.0639 20663.7087 303.3458 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: 5788.82, 0.0127248/step Wall: 5828.24, 0.0127944/step, 0.184808 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450000 1804.9908 3316.7728 3454.3748 699.3206 -38.3414 -1292.5215 0.0000 7772.7223 4859.4785 20576.7969 296.8440 15717.3184 20615.8602 302.1819 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 1843.4958 3278.2434 3431.5433 674.0479 -38.9960 -1330.1739 0.0000 7782.4396 4855.5620 20496.1620 296.6048 15640.6000 20532.9450 299.3081 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 1765.8085 3268.3125 3415.1470 727.2684 -38.7061 -1357.3542 0.0000 7786.2872 4924.4963 20491.2596 300.8156 15566.7633 20531.6967 297.6965 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 1795.2314 3283.5411 3429.3681 703.8676 -39.3324 -1360.2711 0.0000 7789.2498 4880.8267 20482.4810 298.1481 15601.6543 20523.9072 297.1534 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 1782.3800 3292.8824 3425.1609 698.6967 -38.5092 -1330.9689 0.0000 7783.3651 4849.9053 20462.9122 296.2592 15613.0068 20502.6802 297.1941 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 1757.7055 3280.1683 3434.5428 744.2665 -39.1732 -1346.0724 0.0000 7782.6254 4885.9383 20500.0011 298.4603 15614.0628 20537.9885 298.0386 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 1866.1992 3330.3737 3396.1485 686.6545 -39.0572 -1369.8501 0.0000 7786.4851 4838.2241 20495.1778 295.5457 15656.9537 20534.8791 297.7516 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 1787.1307 3258.3149 3438.1150 736.8440 -39.9005 -1346.8308 0.0000 7781.5429 4866.2870 20481.5031 297.2599 15615.2161 20514.3942 297.6376 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 1788.2277 3271.7784 3406.0231 728.6111 -39.4204 -1360.1113 0.0000 7792.1324 4902.3276 20489.5686 299.4615 15587.2409 20530.3620 298.1098 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 1775.7713 3278.1905 3442.6865 695.9229 -38.2923 -1340.0623 0.0000 7795.7493 4923.3109 20533.2768 300.7432 15609.9658 20572.4209 297.8974 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: 5801.54, 0.012721/step Wall: 5841.03, 0.0127932/step, 0.181237 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 451000 1824.2033 3266.3443 3416.9093 702.5925 -37.0488 -1333.8854 0.0000 7796.7245 4874.9513 20510.7910 297.7892 15635.8397 20549.6790 297.5084 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 1796.3174 3312.9823 3396.7567 721.5688 -36.7109 -1359.6102 0.0000 7801.1214 4919.8496 20552.2751 300.5318 15632.4255 20596.9954 299.2369 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 1789.0483 3346.0979 3416.7568 660.4232 -36.0914 -1356.1180 0.0000 7807.2094 4943.5382 20570.8643 301.9788 15627.3261 20612.1069 300.0723 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 1841.0981 3384.0264 3411.8479 692.5307 -36.6794 -1336.9959 0.0000 7804.6703 4830.8940 20591.3920 295.0979 15760.4980 20632.3227 299.5849 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 1782.3036 3303.7043 3402.5235 712.5258 -35.7572 -1306.3219 0.0000 7796.0987 4989.0745 20644.1513 304.7604 15655.0768 20685.8660 301.1279 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 1791.9529 3237.3168 3412.2376 714.4707 -37.4833 -1314.4034 0.0000 7790.0915 4901.8004 20495.9830 299.4292 15594.1826 20534.3046 299.7400 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 1811.2995 3219.3957 3391.6570 727.7502 -36.9009 -1345.0902 0.0000 7788.1560 4876.8082 20433.0755 297.9026 15556.2673 20473.2215 296.4235 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 1831.7463 3275.2803 3397.4823 705.5423 -37.0036 -1368.5071 0.0000 7795.0715 4816.3110 20415.9231 294.2071 15599.6121 20454.7653 296.1088 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 1845.6611 3287.9485 3430.3355 699.0682 -37.6620 -1297.6075 0.0000 7801.8143 4760.3058 20489.8638 290.7860 15729.5581 20526.7040 295.4051 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 1809.8095 3184.6573 3438.0470 723.6803 -38.0177 -1352.6058 0.0000 7799.3940 4934.1771 20499.1418 301.4070 15564.9647 20541.9000 296.4804 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: 5814.22, 0.0126832/step Wall: 5853.78, 0.0127537/step, 0.177134 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 452000 1802.9134 3248.4734 3456.3204 718.9457 -37.2474 -1359.1757 0.0000 7800.2265 4888.2927 20518.7490 298.6041 15630.4563 20558.9751 297.0340 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 1787.4367 3260.0808 3445.8066 725.1867 -37.8890 -1382.7084 0.0000 7802.6590 4934.4327 20535.0051 301.4226 15600.5724 20575.9925 298.2523 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 1841.7650 3259.9681 3454.3931 721.5461 -37.3568 -1318.6788 0.0000 7803.0984 4948.6827 20673.4179 302.2931 15724.7352 20712.5727 301.0773 LDB: ============= START OF LOAD BALANCING ============== 5857.69 LDB: ============== END OF LOAD BALANCING =============== 5857.69 LDB: =============== DONE WITH MIGRATION ================ 5857.69 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 1786.1688 3236.7387 3483.6058 719.6113 -37.9255 -1328.9976 0.0000 7794.9412 4990.9366 20645.0793 304.8742 15654.1427 20689.2932 301.7056 LDB: ============= START OF LOAD BALANCING ============== 5858.99 LDB: ============== END OF LOAD BALANCING =============== 5858.99 LDB: =============== DONE WITH MIGRATION ================ 5858.99 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 1814.3514 3295.0833 3454.6946 692.2006 -38.9094 -1373.5375 0.0000 7796.7562 4922.6905 20563.3297 300.7053 15640.6392 20601.9451 300.1526 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 1813.4396 3284.3827 3472.7056 687.9884 -38.5394 -1337.7729 0.0000 7783.6828 4880.1517 20546.0385 298.1068 15665.8869 20581.3406 301.5926 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 1818.9706 3312.5868 3443.6174 713.5037 -39.9354 -1359.6211 0.0000 7783.9385 4833.6311 20506.6918 295.2651 15673.0606 20545.7455 299.9139 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 1848.3038 3290.2258 3442.6688 707.6404 -38.3266 -1391.6310 0.0000 7789.0017 4909.1102 20556.9932 299.8758 15647.8830 20595.3856 298.9643 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 1809.9483 3229.4171 3391.5124 737.5423 -38.4680 -1311.2988 0.0000 7789.2016 4896.4944 20504.3493 299.1051 15607.8549 20545.9962 299.9820 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 1821.1963 3322.0077 3448.7403 698.7580 -39.2407 -1387.6274 0.0000 7788.8770 4869.4531 20522.1643 297.4533 15652.7112 20558.8368 298.8153 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: 5826.97, 0.0127471/step Wall: 5866.6, 0.0128174/step, 0.174458 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 453000 1837.6269 3260.4769 3407.9714 697.8637 -39.0469 -1339.6901 0.0000 7780.5294 4884.9339 20490.6651 298.3990 15605.7312 20531.4022 297.8156 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 1795.0329 3267.7916 3417.3956 686.5345 -38.6508 -1360.5882 0.0000 7780.2368 4936.6074 20484.3597 301.5555 15547.7523 20527.8364 298.2123 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 1790.4543 3298.4603 3445.6918 724.6913 -38.9631 -1320.0703 0.0000 7778.9775 4852.5450 20531.7867 296.4205 15679.2418 20572.4369 298.4449 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 1785.1276 3316.7307 3393.5345 690.7081 -38.6426 -1354.4770 0.0000 7789.3538 4905.3032 20487.6383 299.6432 15582.3351 20524.7422 299.0818 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 1773.1779 3311.7262 3407.2459 693.0951 -38.8064 -1291.6656 0.0000 7790.7031 4825.0210 20470.4973 294.7391 15645.4763 20510.8338 297.3947 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 1818.8260 3354.3659 3436.6363 723.7006 -38.9240 -1378.0834 0.0000 7787.7395 4882.6815 20586.9425 298.2614 15704.2610 20623.6955 299.1267 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 1819.9427 3323.3950 3466.2868 690.4088 -37.9849 -1388.2639 0.0000 7784.4429 4949.1227 20607.3501 302.3200 15658.2274 20644.7565 300.5712 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 1744.4474 3270.2055 3483.5503 706.5426 -38.9618 -1293.8812 0.0000 7778.3185 4862.4214 20512.6427 297.0238 15650.2213 20557.2247 299.3069 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 1794.8497 3217.3080 3426.9000 708.6688 -38.8123 -1330.8778 0.0000 7776.7137 4962.2907 20517.0408 303.1243 15554.7501 20556.9234 298.5844 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 1810.7768 3254.7927 3436.8056 759.2514 -39.9889 -1346.6618 0.0000 7775.5319 4894.7646 20545.2724 298.9995 15650.5078 20581.0534 300.6180 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: 5839.68, 0.0127073/step Wall: 5879.38, 0.0127783/step, 0.170377 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 454000 1797.8919 3343.6776 3441.7062 709.5716 -39.7038 -1359.1337 0.0000 7786.9116 4894.3025 20575.2238 298.9712 15680.9213 20614.4750 299.5992 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 1832.0753 3342.4857 3435.4244 710.0043 -38.5692 -1353.6679 0.0000 7789.9294 4957.0617 20674.7436 302.8049 15717.6819 20714.0596 301.6305 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 1853.8931 3311.2624 3445.0993 695.0946 -39.2683 -1359.0979 0.0000 7790.1139 5032.4821 20729.5792 307.4120 15697.0972 20769.4690 304.1729 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 1849.3676 3341.4408 3475.5721 715.3526 -38.7020 -1332.5146 0.0000 7783.9293 4925.7616 20720.2074 300.8929 15794.4458 20762.1066 305.1440 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 1814.0079 3236.8149 3447.5787 751.6577 -38.9076 -1309.7611 0.0000 7784.5020 4904.7262 20590.6188 299.6080 15685.8925 20626.7850 302.2855 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 1797.9823 3315.3603 3424.0036 710.9376 -37.9807 -1351.4576 0.0000 7787.1274 4967.0350 20613.0079 303.4141 15645.9729 20650.0566 301.2580 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 1852.5524 3227.2740 3444.0633 707.3092 -37.7741 -1357.4948 0.0000 7776.8861 5007.0535 20619.8696 305.8587 15612.8160 20660.2081 301.7633 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 1828.0078 3312.8033 3447.5432 722.7146 -39.4191 -1365.5802 0.0000 7783.8582 4952.1575 20642.0854 302.5053 15689.9278 20683.2461 301.7353 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 1859.0278 3267.5864 3443.6573 744.6239 -38.2231 -1346.1410 0.0000 7789.9392 4945.6764 20666.1470 302.1094 15720.4706 20708.2179 303.4192 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 1839.3285 3293.8373 3448.1135 738.7164 -37.8664 -1325.8495 0.0000 7787.8793 4943.4476 20687.6067 301.9733 15744.1590 20728.6121 303.0707 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: 5852.39, 0.012709/step Wall: 5892.16, 0.012779/step, 0.166837 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 455000 1827.0328 3290.7741 3473.6891 698.4949 -38.1071 -1302.1095 0.0000 7789.6403 4937.3040 20676.7187 301.5980 15739.4147 20716.3038 303.5617 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 1805.5051 3276.9416 3384.6471 703.7303 -38.3598 -1288.9224 0.0000 7785.9413 4941.9808 20571.4640 301.8837 15629.4832 20614.5702 300.7983 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 1800.9543 3310.0618 3408.6983 709.2205 -37.9141 -1350.1059 0.0000 7792.0950 4927.0078 20560.0177 300.9691 15633.0099 20603.5205 299.7608 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 1769.0143 3278.8972 3396.5070 698.2840 -38.7348 -1319.4268 0.0000 7791.0748 4975.5502 20551.1659 303.9343 15575.6157 20590.9303 299.3865 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 1834.1404 3285.4929 3401.9986 725.9891 -38.0539 -1317.8266 0.0000 7781.9027 4936.0997 20609.7430 301.5244 15673.6433 20646.2848 300.5336 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 1806.4296 3378.3938 3417.9784 657.2894 -37.8907 -1325.8406 0.0000 7778.3342 4936.9157 20611.6099 301.5743 15674.6941 20649.8648 301.1280 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 1820.5955 3390.2387 3408.1166 692.5356 -38.4871 -1344.0583 0.0000 7778.3943 4926.9918 20634.3272 300.9681 15707.3354 20671.8079 301.5105 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 1806.0329 3349.3352 3430.9438 724.3430 -38.5534 -1338.9733 0.0000 7774.9684 4940.2361 20648.3326 301.7771 15708.0965 20690.8171 302.1467 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 1758.4093 3297.6189 3405.1071 759.4106 -39.6294 -1337.4284 0.0000 7779.5888 4961.2916 20584.3686 303.0633 15623.0770 20628.4892 302.9296 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 1794.8346 3322.0952 3429.6663 722.1426 -40.0011 -1340.5988 0.0000 7779.0428 4916.7562 20583.9378 300.3428 15667.1816 20621.4034 301.0110 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: 5865.08, 0.0126975/step Wall: 5904.93, 0.0127681/step, 0.163148 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 456000 1786.3322 3340.2780 3396.2845 688.3821 -38.4962 -1300.0368 0.0000 7765.3090 4932.8086 20570.8615 301.3234 15638.0529 20611.5436 301.3311 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 1826.6601 3290.5973 3440.8825 720.7612 -38.7701 -1353.8725 0.0000 7767.3279 4960.0100 20613.5963 302.9850 15653.5863 20651.9447 301.6829 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 1844.5308 3348.9108 3405.4597 695.4750 -38.1024 -1390.3677 0.0000 7773.0291 4922.3534 20561.2888 300.6847 15638.9353 20602.2142 302.1346 LDB: ============= START OF LOAD BALANCING ============== 5908.85 LDB: ============== END OF LOAD BALANCING =============== 5908.85 LDB: =============== DONE WITH MIGRATION ================ 5908.85 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 1786.3717 3373.5744 3462.6231 703.8981 -38.6967 -1373.5107 0.0000 7767.9362 4863.4132 20545.6094 297.0843 15682.1962 20586.9778 301.5055 LDB: ============= START OF LOAD BALANCING ============== 5910.15 LDB: ============== END OF LOAD BALANCING =============== 5910.15 LDB: =============== DONE WITH MIGRATION ================ 5910.15 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 1762.5083 3400.1704 3390.9703 711.8878 -38.7668 -1312.0986 0.0000 7769.9717 4887.1848 20571.8280 298.5365 15684.6431 20606.1078 301.5842 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 1785.9589 3366.7596 3429.6234 690.0267 -39.5016 -1332.5096 0.0000 7773.1179 4897.3762 20570.8516 299.1590 15673.4754 20609.5091 301.2731 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 1832.6455 3337.1251 3468.0296 692.5757 -39.3600 -1330.9393 0.0000 7783.7620 4904.6995 20648.5381 299.6063 15743.8386 20680.5918 301.7071 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 1816.4769 3331.7529 3430.9615 687.8479 -39.3605 -1338.0598 0.0000 7783.3682 4946.1648 20619.1519 302.1393 15672.9871 20660.9570 301.8099 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 1849.7243 3337.3304 3435.6083 749.2546 -39.2045 -1323.2477 0.0000 7778.1088 4877.3023 20664.8764 297.9328 15787.5741 20706.8807 302.6963 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 1807.5926 3344.8349 3420.8913 736.1891 -38.6308 -1373.0033 0.0000 7783.0788 4986.7090 20667.6615 304.6159 15680.9526 20707.4056 304.0351 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: 5877.83, 0.0127492/step Wall: 5917.75, 0.0128194/step, 0.160243 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 457000 1815.6554 3292.8998 3462.4364 731.8996 -38.4048 -1400.4564 0.0000 7786.6064 4975.0664 20625.7027 303.9047 15650.6363 20670.6307 303.1971 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 1822.7535 3239.3767 3407.9321 769.7930 -38.3168 -1377.5105 0.0000 7775.7508 5011.1617 20610.9406 306.1096 15599.7789 20653.6475 302.7294 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 1896.1698 3291.8020 3388.7771 713.6894 -38.7322 -1381.5603 0.0000 7782.7802 4926.7084 20579.6343 300.9508 15652.9260 20622.7589 302.7363 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 1814.8042 3301.1655 3448.7492 666.5924 -39.8484 -1361.5774 0.0000 7780.3711 4933.6822 20543.9388 301.3768 15610.2566 20588.0299 300.5835 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 1774.5837 3353.0098 3462.5950 676.1832 -40.4844 -1367.3855 0.0000 7784.6636 4886.9006 20530.0660 298.5191 15643.1654 20571.6034 299.9410 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 1874.2446 3234.0488 3421.2040 710.4340 -40.4424 -1333.8339 0.0000 7779.1187 4915.1710 20559.9447 300.2460 15644.7737 20595.9425 299.5238 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 1819.9205 3228.6814 3455.4653 705.7827 -39.1762 -1391.0907 0.0000 7778.5051 4975.0638 20533.1520 303.9046 15558.0881 20570.4008 299.1540 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 1831.2960 3356.5926 3457.0748 675.9015 -38.9125 -1363.6850 0.0000 7778.6555 4851.8871 20548.8099 296.3803 15696.9228 20591.6928 299.6329 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 1822.4401 3362.1394 3395.6369 710.6117 -39.3861 -1381.2683 0.0000 7774.6095 4906.3703 20551.1535 299.7084 15644.7832 20587.8508 301.1867 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 1811.6909 3287.5186 3429.6361 693.5764 -38.8825 -1321.2687 0.0000 7771.1347 4916.9194 20550.3248 300.3528 15633.4054 20589.8463 300.6527 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: 5890.54, 0.0127063/step Wall: 5930.52, 0.0127764/step, 0.156156 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 458000 1860.0100 3276.7358 3462.4221 715.0868 -37.4079 -1352.3182 0.0000 7776.2980 4846.1545 20546.9811 296.0301 15700.8266 20585.2909 300.5466 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 1821.3146 3328.2060 3441.0349 712.2662 -37.9229 -1326.5516 0.0000 7765.4598 4904.9325 20608.7394 299.6206 15703.8069 20645.7864 301.3194 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 1813.5435 3209.8127 3447.0139 712.8833 -39.4643 -1323.3374 0.0000 7769.3327 4944.4583 20534.2426 302.0350 15589.7843 20574.3067 301.0565 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 1791.0319 3263.3265 3462.1848 741.2780 -39.6652 -1373.6255 0.0000 7777.3752 4912.4899 20534.3956 300.0822 15621.9057 20575.4771 299.3443 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 1770.7020 3356.1145 3401.5703 688.0330 -38.6132 -1376.7168 0.0000 7771.7954 4991.9847 20564.8698 304.9382 15572.8851 20603.6391 301.4229 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 1801.7626 3292.1425 3457.3987 719.3961 -37.5387 -1326.6585 0.0000 7772.1854 4954.1131 20632.8012 302.6248 15678.6881 20672.8562 302.0449 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 1853.0160 3351.7976 3435.7051 680.7805 -37.5448 -1333.7645 0.0000 7780.2859 4958.1472 20688.4230 302.8712 15730.2757 20726.8574 303.2023 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 1841.6763 3321.7070 3459.9012 720.3736 -38.6910 -1379.2980 0.0000 7783.7705 4963.0793 20672.5190 303.1725 15709.4397 20713.5918 303.0194 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 1847.7716 3279.5039 3479.5872 708.2509 -40.6293 -1340.0818 0.0000 7778.8573 4884.4623 20597.7221 298.3701 15713.2598 20634.8686 303.0179 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 1813.4923 3253.6897 3444.9036 741.5441 -40.0904 -1348.1946 0.0000 7775.3450 4976.1069 20616.7966 303.9683 15640.6897 20653.3691 301.8886 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: 5903.27, 0.01273/step Wall: 5943.32, 0.0128012/step, 0.152903 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 459000 1836.8226 3287.4626 3465.1114 703.4930 -39.3100 -1411.0694 0.0000 7783.2646 4945.1121 20570.8868 302.0750 15625.7747 20615.1171 301.8015 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 1829.3155 3269.7804 3458.3964 705.2663 -40.6579 -1370.8709 0.0000 7778.5065 4930.1971 20559.9333 301.1639 15629.7362 20602.9557 299.5733 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 1801.3188 3230.1156 3471.3095 717.8936 -40.1758 -1315.6567 0.0000 7772.4940 4998.4456 20635.7446 305.3329 15637.2990 20684.1233 301.6276 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 1816.5834 3332.3389 3407.8788 694.4898 -40.6830 -1308.6290 0.0000 7772.8172 4902.6687 20577.4648 299.4823 15674.7961 20618.3601 301.7499 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 1805.0349 3290.8071 3416.9929 712.8675 -39.3462 -1346.2614 0.0000 7777.0658 4922.5306 20539.6913 300.6956 15617.1607 20579.9731 299.4144 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 1788.2731 3298.6470 3440.9371 706.1826 -39.2060 -1333.7619 0.0000 7776.1342 4871.7390 20508.9451 297.5929 15637.2061 20552.0152 299.8166 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 1827.0108 3310.9132 3396.4182 711.0391 -39.1263 -1365.0913 0.0000 7770.0973 4858.1501 20469.4112 296.7628 15611.2610 20510.5583 298.1992 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 1809.7577 3306.2081 3438.7069 727.5782 -39.5115 -1343.3658 0.0000 7775.0131 4840.2564 20514.6431 295.6698 15674.3867 20551.8804 297.4250 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 1805.9104 3261.3906 3439.0008 743.7532 -39.1343 -1346.3913 0.0000 7783.5187 4902.3532 20550.4014 299.4630 15648.0482 20593.3119 298.8616 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 1751.9552 3352.5173 3445.3205 727.9709 -37.0945 -1386.2974 0.0000 7779.0530 4897.7729 20531.1981 299.1832 15633.4252 20569.9574 298.6242 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: 5915.97, 0.0126986/step Wall: 5956.09, 0.0127685/step, 0.148966 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460000 1839.0005 3275.6063 3415.0716 727.3259 -37.3157 -1359.0240 0.0000 7775.8432 4898.6937 20535.2015 299.2395 15636.5078 20572.4363 298.8554 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 1810.7040 3225.5448 3433.5914 705.9666 -37.9599 -1329.6477 0.0000 7778.4218 4903.7191 20490.3402 299.5465 15586.6211 20530.4048 297.5001 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 1791.7868 3361.5107 3413.1976 687.0954 -38.0804 -1349.3879 0.0000 7780.9276 4785.9911 20433.0408 292.3550 15647.0497 20468.8541 295.0571 LDB: ============= START OF LOAD BALANCING ============== 5960 LDB: ============== END OF LOAD BALANCING =============== 5960 LDB: =============== DONE WITH MIGRATION ================ 5960 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 1825.2876 3252.9130 3435.3101 704.8187 -38.7073 -1318.5832 0.0000 7775.4301 4811.9550 20448.4241 293.9410 15636.4691 20486.7093 297.3344 LDB: ============= START OF LOAD BALANCING ============== 5961.29 LDB: ============== END OF LOAD BALANCING =============== 5961.29 LDB: =============== DONE WITH MIGRATION ================ 5961.29 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 1771.7861 3243.0611 3420.9177 706.6187 -37.6345 -1341.5201 0.0000 7779.9617 4829.5321 20372.7227 295.0147 15543.1907 20416.8758 294.9909 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 1801.9273 3295.7839 3436.7786 718.9443 -38.2055 -1350.3540 0.0000 7785.4790 4793.9411 20444.2947 292.8406 15650.3536 20484.9547 295.3925 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 1770.5167 3250.2880 3427.4503 701.9543 -38.3070 -1316.4001 0.0000 7778.9538 4859.6265 20434.0825 296.8530 15574.4560 20473.3996 296.1874 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 1796.3700 3287.3859 3440.1857 713.3296 -38.5837 -1359.8744 0.0000 7773.9899 4822.6200 20435.4229 294.5925 15612.8029 20469.4320 295.9071 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 1825.3205 3266.7936 3439.4043 713.8415 -39.5052 -1325.4056 0.0000 7777.9824 4832.0660 20490.4975 295.1695 15658.4315 20531.0919 296.4716 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 1808.0668 3242.1740 3431.2835 684.4577 -37.6872 -1304.7621 0.0000 7782.1466 4862.3533 20468.0326 297.0196 15605.6794 20513.8109 296.7196 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: 5928.69, 0.0127177/step Wall: 5968.88, 0.012788/step, 0.145642 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 461000 1826.5048 3288.0737 3414.4495 704.5254 -39.2954 -1310.9434 0.0000 7774.0979 4941.3099 20598.7223 301.8427 15657.4124 20640.6584 299.2070 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 1817.7241 3314.0114 3457.9203 698.3537 -39.8998 -1309.6713 0.0000 7773.6877 4900.4600 20612.5861 299.3474 15712.1261 20648.0152 301.3978 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 1805.7085 3288.5421 3422.2716 717.4662 -40.0144 -1360.5017 0.0000 7780.8001 5005.4495 20619.7217 305.7607 15614.2723 20662.9702 301.5364 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 1847.5670 3286.7633 3440.4087 703.7689 -39.4904 -1371.0573 0.0000 7785.3284 4913.0605 20566.3491 300.1171 15653.2885 20609.1880 301.5826 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 1851.9089 3309.0677 3466.8618 734.0639 -39.2881 -1334.6567 0.0000 7781.9607 4852.7153 20622.6335 296.4309 15769.9182 20664.9662 302.2023 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 1810.8484 3396.5138 3400.8304 723.3888 -38.9705 -1309.7217 0.0000 7782.2181 4916.1238 20681.2311 300.3042 15765.1073 20720.4463 302.5487 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 1793.9215 3281.4510 3457.0036 719.2166 -39.1438 -1262.8882 0.0000 7773.8313 4892.5694 20615.9614 298.8654 15723.3920 20656.1371 301.6208 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 1822.5617 3285.2393 3395.8475 716.9333 -39.2230 -1310.5347 0.0000 7776.7610 4932.7877 20580.3727 301.3221 15647.5850 20616.9844 301.8552 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 1829.8882 3318.2929 3456.0307 697.9876 -39.3823 -1375.7415 0.0000 7786.1402 4907.7871 20581.0030 299.7949 15673.2159 20621.0181 300.5864 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 1786.4768 3308.3911 3451.8799 708.7034 -40.7250 -1335.5236 0.0000 7778.4780 4944.3546 20602.0354 302.0287 15657.6808 20638.7830 299.9589 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: 5941.4, 0.012713/step Wall: 5981.66, 0.012783/step, 0.142033 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 462000 1774.6871 3232.0187 3432.6587 702.6143 -38.5030 -1263.7568 0.0000 7769.3493 4966.9070 20575.9752 303.4063 15609.0682 20619.0054 300.4385 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 1832.6014 3294.3586 3455.7750 688.9966 -39.7137 -1349.1105 0.0000 7775.2622 4946.6010 20604.7707 302.1659 15658.1697 20647.5526 300.4931 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 1792.6756 3251.4202 3441.1571 739.0480 -40.3888 -1320.0301 0.0000 7778.8722 4919.1921 20561.9462 300.4916 15642.7541 20603.0718 301.0998 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 1828.4837 3305.1642 3460.0411 710.5003 -40.7954 -1332.5637 0.0000 7779.9592 4900.8487 20611.6381 299.3711 15710.7895 20654.0726 301.1812 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 1839.4846 3234.0270 3467.4404 739.9573 -39.3075 -1375.1035 0.0000 7783.6615 4929.9382 20580.0981 301.1481 15650.1599 20620.6887 299.3439 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 1787.3212 3291.6269 3411.0520 681.4105 -37.8340 -1305.0413 0.0000 7777.7538 4960.3815 20566.6706 303.0077 15606.2891 20606.1094 299.8571 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 1841.6738 3252.0593 3404.1044 704.3387 -37.5423 -1384.2804 0.0000 7771.9647 4959.0117 20511.3300 302.9240 15552.3183 20554.5491 298.8041 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 1831.2353 3252.5765 3413.5754 711.6747 -37.9803 -1289.1864 0.0000 7764.4373 4836.7291 20483.0615 295.4543 15646.3324 20521.0469 298.8680 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 1877.8628 3268.0665 3439.0783 719.5239 -37.5809 -1305.5363 0.0000 7775.2288 4798.6859 20535.3290 293.1304 15736.6431 20572.8690 297.0020 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 1786.3430 3228.9203 3432.5668 728.8754 -37.0019 -1307.5197 0.0000 7784.6380 4898.5647 20515.3865 299.2316 15616.8218 20556.4454 297.6568 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: 5954.09, 0.0126895/step Wall: 5994.42, 0.0127605/step, 0.138239 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 463000 1768.4133 3260.2309 3435.6920 680.6468 -37.3034 -1296.5665 0.0000 7781.6098 4899.4449 20492.1677 299.2854 15592.7229 20531.5393 298.0852 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 1805.6336 3241.1876 3447.3797 720.3744 -36.1611 -1342.6838 0.0000 7777.3498 4817.1417 20430.2219 294.2578 15613.0802 20470.6486 296.3949 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 1832.0887 3282.4998 3408.2717 690.3754 -36.6950 -1339.5718 0.0000 7779.8357 4791.3460 20408.1505 292.6821 15616.8045 20443.0240 294.6573 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 1744.3263 3296.8894 3452.7763 687.4133 -37.9242 -1317.9007 0.0000 7772.3250 4843.8290 20441.7343 295.8880 15597.9053 20480.2900 296.1295 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 1827.6863 3268.6506 3443.6611 697.4801 -37.9438 -1378.6219 0.0000 7784.0430 4877.0154 20481.9708 297.9152 15604.9554 20520.8555 296.6124 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 1792.1252 3231.6960 3437.3335 730.2161 -39.5211 -1334.2351 0.0000 7781.6778 4915.6627 20514.9551 300.2760 15599.2925 20549.3999 296.6167 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 1785.2622 3282.9035 3436.7063 711.3128 -39.1809 -1291.9270 0.0000 7775.5635 4987.2847 20647.9251 304.6511 15660.6404 20685.4961 301.0553 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 1760.6902 3408.8528 3422.0693 716.7511 -39.8254 -1308.5193 0.0000 7771.0145 4971.2441 20702.2772 303.6713 15731.0331 20738.2264 302.5424 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 1840.4539 3309.1602 3441.2260 730.2164 -39.1828 -1347.4254 0.0000 7769.8727 4952.6803 20657.0012 302.5373 15704.3209 20692.0681 303.6762 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 1793.1621 3304.4247 3463.5879 716.5922 -38.8919 -1304.0857 0.0000 7771.6468 4911.0357 20617.4717 299.9934 15706.4360 20655.3602 302.0411 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: 5966.77, 0.0126862/step Wall: 6007.18, 0.0127555/step, 0.134641 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 464000 1796.4038 3288.8611 3452.4463 699.5353 -38.6687 -1339.7181 0.0000 7774.0928 4985.3159 20618.2683 304.5308 15632.9525 20659.3539 302.1137 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 1782.5684 3329.5825 3462.3721 718.8985 -38.5186 -1290.5463 0.0000 7772.5649 4920.5493 20657.4706 300.5745 15736.9214 20700.1096 302.3673 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 1860.5150 3342.3898 3409.5184 712.0245 -38.6801 -1331.6740 0.0000 7777.9456 4867.5867 20599.6258 297.3393 15732.0391 20633.4769 300.6956 LDB: ============= START OF LOAD BALANCING ============== 6011.09 LDB: ============== END OF LOAD BALANCING =============== 6011.09 LDB: =============== DONE WITH MIGRATION ================ 6011.09 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 1806.6053 3301.9064 3451.9557 707.2065 -38.5271 -1344.6111 0.0000 7779.8273 4950.0657 20614.4286 302.3776 15664.3629 20651.3864 301.6399 LDB: ============= START OF LOAD BALANCING ============== 6012.38 LDB: ============== END OF LOAD BALANCING =============== 6012.38 LDB: =============== DONE WITH MIGRATION ================ 6012.38 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 1791.4052 3273.5489 3441.6689 688.1668 -38.6664 -1315.4251 0.0000 7770.7116 4974.0326 20585.4425 303.8416 15611.4100 20624.4774 301.1289 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 1833.5337 3329.2814 3411.3550 702.6803 -39.2081 -1360.5800 0.0000 7776.1731 4896.1929 20549.4283 299.0867 15653.2354 20594.2849 301.1495 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 1798.1395 3288.2457 3463.4333 715.6520 -38.8897 -1304.3153 0.0000 7759.3606 4833.3847 20515.0106 295.2500 15681.6260 20553.3735 298.2696 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 1789.7698 3201.8644 3436.7981 731.4700 -39.4441 -1320.0141 0.0000 7758.1298 4938.9423 20497.5161 301.6981 15558.5738 20540.2877 298.3658 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 1767.4236 3299.1649 3419.9746 701.8102 -38.6839 -1333.6048 0.0000 7764.4625 4948.0960 20528.6432 302.2572 15580.5472 20571.1540 300.0870 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 1841.9715 3327.2936 3411.7254 724.5349 -38.4727 -1382.1724 0.0000 7770.5568 4872.1024 20527.5395 297.6151 15655.4371 20567.2876 300.2608 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: 5979.49, 0.0127127/step Wall: 6019.96, 0.0127843/step, 0.131394 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 465000 1752.3827 3284.7282 3424.8252 721.1093 -39.7712 -1324.8057 0.0000 7767.7171 4965.1913 20551.3769 303.3015 15586.1855 20595.1601 300.0869 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 1806.9284 3313.0084 3419.2706 684.5568 -39.1896 -1338.3871 0.0000 7771.0306 4950.3002 20567.5184 302.3919 15617.2181 20607.1057 299.5894 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 1784.9990 3287.9000 3407.5630 721.0123 -39.3254 -1347.8468 0.0000 7767.0966 4973.3672 20554.7660 303.8010 15581.3987 20592.1699 301.0790 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 1766.0227 3343.0460 3433.6841 727.7307 -39.9922 -1366.3031 0.0000 7776.8907 4870.5076 20511.5865 297.5177 15641.0789 20550.0790 300.5294 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 1838.8288 3233.9115 3436.7614 721.1118 -39.4957 -1338.3764 0.0000 7773.8830 4890.8331 20517.4576 298.7593 15626.6245 20552.6810 298.4155 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 1808.5902 3246.5782 3441.5915 718.8473 -37.8271 -1328.3224 0.0000 7770.6810 4908.8909 20529.0295 299.8624 15620.1386 20571.4305 299.2199 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 1860.4884 3221.3657 3439.2007 710.2216 -37.8863 -1365.7986 0.0000 7769.5132 4930.7747 20527.8794 301.1992 15597.1047 20568.0034 299.3627 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 1775.7401 3322.6302 3420.4851 711.6439 -37.8123 -1341.3903 0.0000 7764.0017 4860.9885 20476.2869 296.9362 15615.2984 20517.7787 298.3692 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 1753.9931 3285.6223 3451.3036 735.7883 -39.2541 -1354.5661 0.0000 7763.2032 4974.2756 20570.3659 303.8564 15596.0903 20613.8290 299.8705 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 1789.6921 3271.4406 3429.6768 702.4183 -38.8024 -1279.8569 0.0000 7755.5009 4932.1116 20562.1811 301.2808 15630.0694 20601.7637 301.1943 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: 5992.18, 0.0126975/step Wall: 6032.73, 0.0127674/step, 0.127674 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 466000 1781.5624 3346.3706 3417.9334 718.7157 -40.2068 -1363.3923 0.0000 7770.3865 4893.5453 20524.9150 298.9250 15631.3697 20566.9639 299.0920 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 1765.4206 3373.9406 3428.1020 725.4174 -39.6991 -1301.7747 0.0000 7766.7699 4833.5189 20551.6957 295.2582 15718.1768 20589.8970 299.1433 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 1788.1898 3308.9145 3437.1501 711.6691 -39.5965 -1324.1289 0.0000 7776.8728 4854.0138 20513.0846 296.5102 15659.0708 20551.9271 298.4934 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 1771.3719 3359.2796 3443.6427 736.6746 -38.4529 -1373.4290 0.0000 7776.1549 4890.8666 20566.1084 298.7614 15675.2418 20601.9085 298.7547 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 1831.7918 3296.3533 3377.9704 721.6972 -38.3894 -1322.6382 0.0000 7775.0440 4900.3777 20542.2068 299.3423 15641.8291 20583.2726 300.6105 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 1786.5200 3376.7285 3415.2565 651.6477 -38.8309 -1331.1186 0.0000 7771.6660 4912.7012 20544.5704 300.0951 15631.8692 20587.1552 298.8349 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 1794.5109 3272.4902 3457.7603 695.0972 -39.1452 -1268.3382 0.0000 7766.6573 4902.7939 20581.8264 299.4899 15679.0325 20616.2673 300.5199 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 1825.6264 3244.2745 3414.1387 722.4572 -38.8987 -1323.9393 0.0000 7775.4938 4957.4123 20576.5650 302.8263 15619.1527 20612.6399 300.5902 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 1771.6824 3364.0391 3418.6601 707.2162 -38.5724 -1279.1758 0.0000 7776.6001 4863.9016 20584.3513 297.1142 15720.4497 20623.9056 299.9182 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 1798.4246 3395.4694 3432.4850 717.4372 -38.9789 -1371.9346 0.0000 7781.3323 4919.3146 20633.5496 300.4991 15714.2350 20669.4238 302.5678 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: 6004.88, 0.012696/step Wall: 6045.5, 0.012767/step, 0.124123 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 467000 1829.2262 3313.6612 3434.7184 696.5916 -38.8100 -1354.8172 0.0000 7780.4924 4976.1031 20637.1656 303.9681 15661.0625 20676.1200 302.6710 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 1834.0690 3348.2149 3408.7999 731.4478 -37.6319 -1352.7116 0.0000 7788.3081 4957.0950 20677.5912 302.8070 15720.4962 20716.6144 303.4407 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 1817.9316 3348.5320 3402.2152 711.4449 -37.6998 -1316.6018 0.0000 7785.1330 4896.1474 20607.1026 299.0839 15710.9552 20645.7193 301.4723 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 1789.9864 3338.4941 3431.8154 710.4048 -38.6772 -1362.1190 0.0000 7784.7667 4933.0562 20587.7273 301.3385 15654.6711 20629.5611 301.3300 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 1837.2291 3321.2984 3446.4329 708.0956 -38.8722 -1355.7885 0.0000 7783.2002 4829.1152 20530.7106 294.9892 15701.5954 20568.2722 300.3997 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 1845.2309 3367.8786 3414.3911 670.8992 -39.7480 -1357.0586 0.0000 7783.2284 4898.0284 20582.8500 299.1988 15684.8216 20625.5941 299.4567 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 1830.3298 3325.6607 3395.0959 683.0959 -40.0282 -1349.5776 0.0000 7772.1026 4977.1740 20593.8532 304.0335 15616.6792 20639.3406 300.9426 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 1816.2897 3378.0286 3435.3192 718.0491 -39.4196 -1371.9001 0.0000 7775.1588 4944.3954 20655.9211 302.0312 15711.5257 20696.8553 303.1284 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 1820.2531 3350.0802 3454.2035 694.4674 -38.3029 -1326.4628 0.0000 7771.2207 4952.1974 20677.6566 302.5078 15725.4592 20716.9838 302.2894 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 1816.4704 3338.0426 3449.6968 740.7149 -38.8620 -1322.0450 0.0000 7771.5675 4923.4898 20679.0750 300.7542 15755.5852 20718.3430 303.9606 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: 6017.57, 0.0126859/step Wall: 6058.26, 0.0127583/step, 0.120495 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 468000 1833.8590 3325.5220 3399.7158 707.0169 -39.6475 -1289.6894 0.0000 7772.5565 4922.7346 20632.0680 300.7080 15709.3334 20668.6595 303.8666 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 1798.4161 3316.5641 3424.0444 698.1331 -38.6888 -1343.9305 0.0000 7775.7289 4945.7021 20575.9694 302.1110 15630.2673 20618.2052 301.8417 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 1755.6797 3372.7693 3413.8811 697.1578 -38.1401 -1362.5335 0.0000 7779.7963 4949.2187 20567.8294 302.3258 15618.6107 20610.6782 300.2216 LDB: ============= START OF LOAD BALANCING ============== 6062.16 LDB: ============== END OF LOAD BALANCING =============== 6062.16 LDB: =============== DONE WITH MIGRATION ================ 6062.16 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 1833.5661 3322.3542 3409.0475 693.3444 -38.3357 -1324.7850 0.0000 7781.5895 4878.0304 20554.8113 297.9772 15676.7809 20594.1028 300.2024 LDB: ============= START OF LOAD BALANCING ============== 6063.46 LDB: ============== END OF LOAD BALANCING =============== 6063.46 LDB: =============== DONE WITH MIGRATION ================ 6063.46 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 1765.6371 3391.1503 3375.8860 695.1995 -37.9254 -1275.8828 0.0000 7780.3425 4874.3819 20568.7892 297.7544 15694.4073 20606.1693 300.3970 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 1813.7767 3333.5614 3437.1963 701.3972 -38.1243 -1378.6347 0.0000 7779.8301 4960.4431 20609.4457 303.0115 15649.0027 20652.8403 301.4446 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 1774.5615 3341.3744 3405.5111 688.1412 -38.7234 -1300.8552 0.0000 7778.0809 4965.5436 20613.6342 303.3230 15648.0905 20657.2734 303.4435 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 1823.2296 3335.6962 3409.8474 706.0721 -38.1746 -1372.5667 0.0000 7782.5103 4985.8399 20632.4542 304.5629 15646.6143 20676.8486 302.1305 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 1813.6935 3341.7677 3445.3940 673.1174 -38.6050 -1333.1865 0.0000 7777.0913 4956.5472 20635.8198 302.7735 15679.2726 20678.5753 303.0251 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 1789.4930 3323.6341 3417.8530 686.0746 -38.8164 -1340.7886 0.0000 7784.0646 4961.1532 20582.6675 303.0548 15621.5143 20628.4306 302.5600 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: 6030.29, 0.0127222/step Wall: 6071.05, 0.0127913/step, 0.117254 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 469000 1835.3173 3287.1306 3383.0642 744.8850 -38.2954 -1353.4688 0.0000 7778.1489 4850.7873 20487.5692 296.3131 15636.7819 20526.7168 299.6290 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 1830.0731 3262.1798 3426.9296 724.5095 -38.6317 -1339.9882 0.0000 7770.7243 4835.4575 20471.2539 295.3767 15635.7964 20510.6045 297.2064 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 1838.9884 3297.8133 3400.6321 724.2941 -38.2753 -1389.9044 0.0000 7776.9305 4928.1409 20538.6196 301.0383 15610.4787 20575.7220 298.3330 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 1814.4364 3369.9754 3427.8652 693.9407 -37.5522 -1372.9750 0.0000 7775.5151 4930.7713 20601.9770 301.1990 15671.2057 20642.8816 301.6237 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 1817.8267 3270.2941 3402.9662 721.2688 -38.1882 -1283.1983 0.0000 7767.7088 4919.6550 20578.3332 300.5199 15658.6782 20623.6372 300.6245 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 1882.2367 3326.4509 3402.1878 705.1552 -37.4260 -1386.1342 0.0000 7779.6204 4897.1541 20569.2448 299.1454 15672.0907 20607.0934 299.7773 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 1797.8390 3277.4702 3425.3621 714.6484 -37.1923 -1353.1888 0.0000 7777.5012 4916.0221 20518.4619 300.2980 15602.4399 20558.2764 299.7833 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 1799.4883 3370.0386 3415.8379 665.7445 -37.5866 -1361.0488 0.0000 7776.8695 4885.2601 20514.6035 298.4189 15629.3435 20551.2381 298.9755 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 1800.5050 3284.7446 3419.4867 707.1133 -37.4168 -1316.8167 0.0000 7766.7090 4890.0022 20514.3273 298.7086 15624.3251 20558.1507 299.6674 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 1821.1938 3269.1423 3426.2435 722.4003 -38.0076 -1356.9744 0.0000 7775.0879 4873.8450 20492.9309 297.7216 15619.0859 20535.8511 298.6179 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: 6042.99, 0.0127041/step Wall: 6083.82, 0.0127729/step, 0.113537 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470000 1852.3795 3282.2341 3425.7970 707.4725 -37.0683 -1391.2325 0.0000 7777.7751 4919.5845 20536.9420 300.5156 15617.3575 20579.2597 298.1424 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 1829.1741 3287.9110 3402.3048 700.2922 -37.6651 -1337.4119 0.0000 7773.0295 4904.3139 20521.9485 299.5828 15617.6346 20564.0692 298.1359 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 1844.4416 3217.7190 3422.6002 712.5424 -38.3396 -1377.5939 0.0000 7775.7391 4955.1258 20512.2348 302.6867 15557.1089 20558.7398 298.7400 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 1797.0253 3269.6521 3418.4316 734.5157 -39.3624 -1336.0289 0.0000 7771.2045 4909.2981 20524.7361 299.8873 15615.4380 20563.4329 298.9986 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 1809.2939 3291.1589 3429.0859 731.8234 -39.6793 -1337.6727 0.0000 7769.3130 4855.0010 20508.3241 296.5705 15653.3230 20549.9403 299.6032 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 1829.7653 3359.7208 3384.8827 685.8638 -39.1172 -1357.2254 0.0000 7770.1577 4977.0059 20611.0536 304.0232 15634.0477 20650.8410 298.6550 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 1796.7528 3316.1183 3418.5513 692.7709 -39.0571 -1337.9912 0.0000 7765.6378 4936.0999 20548.8826 301.5245 15612.7827 20590.9799 301.5261 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 1841.1101 3357.2456 3390.7336 759.5294 -40.0411 -1378.2214 0.0000 7772.4136 4859.3327 20562.1025 296.8351 15702.7698 20605.4348 300.5654 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 1812.9217 3303.4177 3414.1656 722.2042 -38.6605 -1298.3932 0.0000 7767.6859 4934.3716 20617.7132 301.4189 15683.3416 20660.5643 302.3242 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 1803.0456 3372.5892 3434.3397 723.3532 -37.9481 -1353.6872 0.0000 7775.4818 4954.3481 20671.5222 302.6392 15717.1741 20709.1622 303.6822 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: 6055.7, 0.0127058/step Wall: 6096.6, 0.0127745/step, 0.110003 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 471000 1844.3670 3363.0155 3357.1987 667.8391 -38.5225 -1366.5282 0.0000 7786.4764 4974.0012 20587.8473 303.8397 15613.8461 20631.2703 302.4601 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 1796.6181 3311.5174 3409.2401 740.1464 -38.3175 -1353.6851 0.0000 7771.4021 4874.9761 20511.8977 297.7907 15636.9216 20553.2680 300.5395 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 1807.4572 3267.0954 3382.1540 727.3687 -38.3324 -1360.3809 0.0000 7774.2123 4917.7643 20477.3386 300.4044 15559.5743 20522.2414 300.2826 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 1825.9393 3284.3075 3383.0544 719.8609 -37.6821 -1317.6451 0.0000 7775.0161 4923.0684 20555.9193 300.7284 15632.8510 20595.0277 298.5962 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 1788.7380 3305.9211 3437.5569 687.0712 -38.0767 -1343.2627 0.0000 7775.8979 4919.0708 20532.9164 300.4842 15613.8456 20571.2882 300.7913 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 1852.3059 3321.3430 3409.8910 711.0653 -40.0425 -1322.5182 0.0000 7779.4578 4899.5270 20611.0293 299.2904 15711.5023 20651.1498 299.4261 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 1794.4363 3274.7568 3404.3746 722.3361 -40.9406 -1343.3838 0.0000 7777.8214 4998.4581 20587.8587 305.3336 15589.4007 20631.7942 302.2025 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 1845.7108 3288.3742 3403.4644 705.1412 -41.2224 -1363.7098 0.0000 7782.2143 5028.6998 20648.6723 307.1810 15619.9725 20691.8045 300.4082 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 1833.7680 3273.3205 3400.1658 712.6467 -40.3022 -1348.2724 0.0000 7785.3771 4923.9332 20540.6367 300.7812 15616.7035 20584.5119 302.1058 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 1818.6127 3279.2543 3429.7087 687.2771 -39.8401 -1324.4990 0.0000 7785.6619 4879.2989 20515.4745 298.0547 15636.1756 20550.4485 299.3353 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: 6068.4, 0.0127016/step Wall: 6109.36, 0.0127695/step, 0.106412 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 472000 1786.4826 3236.9181 3399.2527 729.7815 -39.4788 -1320.5972 0.0000 7776.8591 4885.3395 20454.5575 298.4237 15569.2180 20494.8518 298.3294 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 1772.9905 3266.4446 3398.3389 742.6455 -39.1944 -1347.4439 0.0000 7772.6288 4872.0280 20438.4379 297.6106 15566.4099 20480.2790 297.6657 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 1794.7916 3297.5593 3424.6472 726.9436 -39.3965 -1338.1004 0.0000 7773.5274 4777.4324 20417.4047 291.8322 15639.9723 20455.0488 298.2818 LDB: ============= START OF LOAD BALANCING ============== 6113.27 LDB: ============== END OF LOAD BALANCING =============== 6113.27 LDB: =============== DONE WITH MIGRATION ================ 6113.27 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 1735.7454 3316.0105 3378.8829 697.0243 -40.2280 -1347.0868 0.0000 7786.0653 4838.6104 20365.0240 295.5693 15526.4136 20404.3298 296.4704 LDB: ============= START OF LOAD BALANCING ============== 6114.57 LDB: ============== END OF LOAD BALANCING =============== 6114.57 LDB: =============== DONE WITH MIGRATION ================ 6114.57 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 1775.8210 3251.0537 3414.2534 710.4718 -39.3865 -1301.4047 0.0000 7771.2732 4819.9212 20402.0031 294.4276 15582.0818 20443.8857 294.5499 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 1807.6862 3271.6637 3399.4416 707.5493 -40.5004 -1346.9466 0.0000 7768.8504 4802.3548 20370.0990 293.3546 15567.7442 20407.9496 295.9543 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 1761.3132 3281.8634 3393.9112 694.6907 -40.8414 -1304.8967 0.0000 7771.6773 4846.5080 20404.2256 296.0517 15557.7176 20447.3522 294.3303 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 1845.5296 3301.0261 3419.0922 705.7258 -40.4565 -1365.6008 0.0000 7769.1850 4833.6170 20468.1184 295.2642 15634.5013 20502.3099 297.8342 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 1768.6283 3276.0026 3413.0962 722.0964 -39.9772 -1331.9497 0.0000 7771.7729 4849.5887 20429.2581 296.2399 15579.6694 20468.5004 297.4161 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 1803.0059 3302.1436 3407.4125 675.8279 -39.5831 -1373.6095 0.0000 7775.6475 4919.1509 20469.9957 300.4891 15550.8448 20509.9340 298.1476 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: 6081.13, 0.0127328/step Wall: 6122.17, 0.0128032/step, 0.103137 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 473000 1775.3682 3310.6873 3426.2565 729.0569 -40.7068 -1343.0090 0.0000 7777.4204 4877.9648 20513.0382 297.9732 15635.0735 20553.9385 298.9780 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 1834.8604 3292.7616 3409.8002 729.0808 -39.2309 -1358.1207 0.0000 7777.9206 4805.1009 20452.1729 293.5223 15647.0720 20486.9357 298.4937 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 1816.5384 3245.8974 3429.2679 702.4738 -39.6552 -1312.4988 0.0000 7765.0738 4828.4843 20435.5816 294.9507 15607.0973 20473.3075 297.8218 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 1783.2568 3251.8124 3431.3908 704.2222 -40.5970 -1343.6799 0.0000 7770.0981 4850.5508 20407.0541 296.2986 15556.5033 20445.2724 297.1380 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 1800.3927 3238.3402 3423.3934 697.7785 -40.1341 -1281.6830 0.0000 7765.3453 4853.8330 20457.2660 296.4991 15603.4330 20492.9165 296.8202 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 1789.0023 3229.0399 3427.9609 721.3389 -39.9348 -1365.3474 0.0000 7771.2154 4850.2733 20383.5485 296.2817 15533.2752 20432.1629 296.0146 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 1803.4571 3267.6879 3444.6057 667.3392 -40.0730 -1321.9583 0.0000 7765.2250 4798.4524 20384.7360 293.1162 15586.2836 20421.3762 293.2515 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 1815.9663 3172.6871 3442.3626 713.7828 -39.7537 -1314.8658 0.0000 7762.3452 4823.1054 20375.6299 294.6221 15552.5245 20418.0775 294.8366 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 1812.9470 3216.7241 3428.5986 708.1104 -38.6714 -1360.1540 0.0000 7770.5552 4816.8530 20354.9631 294.2402 15538.1100 20391.9503 294.8468 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 1777.2342 3254.8821 3400.2867 719.3192 -38.8329 -1343.3105 0.0000 7771.3171 4814.7858 20355.6818 294.1139 15540.8960 20397.1986 294.3199 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: 6093.84, 0.0127113/step Wall: 6134.95, 0.0127796/step, 0.0993971 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 474000 1766.4866 3299.3042 3409.6340 691.4219 -39.8995 -1346.2596 0.0000 7779.1025 4783.1643 20342.9545 292.1823 15559.7902 20379.5274 294.0437 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 1743.2696 3200.6109 3441.0681 738.8237 -40.6692 -1304.4588 0.0000 7774.9201 4829.9675 20383.5319 295.0413 15553.5643 20422.1899 294.7912 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 1759.2888 3300.7026 3419.2372 675.6614 -40.6398 -1304.5162 0.0000 7781.6613 4890.9521 20482.3473 298.7666 15591.3953 20517.1351 296.5714 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 1818.6921 3234.9899 3442.3757 734.7640 -41.1546 -1334.9555 0.0000 7788.8962 4913.1566 20556.7644 300.1230 15643.6078 20595.2912 299.1486 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 1848.2062 3344.2801 3402.7860 702.2923 -41.6268 -1371.5830 0.0000 7780.7976 4900.5453 20565.6978 299.3526 15665.1525 20603.9377 299.5528 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 1835.4198 3282.4398 3445.0111 680.7953 -41.2984 -1341.5910 0.0000 7783.5682 4864.7367 20509.0816 297.1652 15644.3449 20549.9990 299.5594 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 1805.8923 3305.4286 3420.7130 694.0698 -40.7332 -1371.0059 0.0000 7790.4205 4851.5938 20456.3789 296.3624 15604.7851 20492.8896 298.7740 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 1781.7807 3267.1978 3430.4825 718.0269 -40.6293 -1337.3588 0.0000 7784.5138 4846.8193 20450.8330 296.0707 15604.0137 20489.0994 297.1440 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 1806.7898 3345.5743 3428.6154 707.9324 -41.0673 -1371.4455 0.0000 7789.8053 4819.5150 20485.7194 294.4028 15666.2044 20525.4003 297.5528 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 1775.2212 3316.9882 3397.3896 694.0023 -40.4631 -1342.1235 0.0000 7787.6343 4874.2506 20462.8996 297.7464 15588.6490 20505.4699 297.2490 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: 6106.55, 0.0127017/step Wall: 6147.72, 0.0127701/step, 0.0957755 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 475000 1740.2004 3344.9441 3398.3714 724.8362 -40.5865 -1347.3616 0.0000 7783.0774 4822.2039 20425.6853 294.5671 15603.4814 20466.3853 296.3503 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 1775.1419 3280.8235 3403.4633 742.3081 -40.4177 -1349.8396 0.0000 7789.6894 4840.3182 20441.4869 295.6736 15601.1687 20477.5281 296.6186 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 1803.8143 3210.2875 3434.8962 707.1241 -40.0274 -1323.0670 0.0000 7781.5276 4899.8989 20474.4544 299.3131 15574.5554 20509.8806 297.3495 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 1824.8631 3294.8168 3391.7102 728.6838 -41.5008 -1383.1789 0.0000 7783.5529 4831.3705 20430.3176 295.1270 15598.9471 20471.8727 297.2196 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 1817.4160 3240.5430 3377.6240 721.8447 -40.1626 -1355.3895 0.0000 7785.2983 4897.6131 20444.7869 299.1735 15547.1739 20486.1316 297.2765 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 1770.3293 3303.6524 3436.0066 706.7219 -39.8831 -1363.1347 0.0000 7781.2546 4877.3643 20472.3112 297.9366 15594.9469 20515.5462 297.1139 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 1754.5175 3276.6524 3416.2100 715.5637 -39.1737 -1322.8519 0.0000 7773.0681 4840.1804 20414.1664 295.6652 15573.9861 20455.2102 294.7991 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 1718.5006 3330.7772 3408.7563 675.8359 -40.5441 -1347.8291 0.0000 7771.3562 4838.0805 20354.9336 295.5369 15516.8531 20396.9229 295.3605 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 1759.9768 3222.5631 3446.0334 742.0787 -39.9926 -1330.0583 0.0000 7775.3921 4845.4991 20421.4922 295.9901 15575.9931 20458.3411 295.8285 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 1750.8901 3211.4196 3463.7399 721.2096 -40.9237 -1316.8782 0.0000 7775.1941 4895.2206 20459.8721 299.0273 15564.6515 20497.5345 297.1883 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: 6119.27, 0.0127231/step Wall: 6160.51, 0.0127926/step, 0.0923908 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 476000 1793.0086 3300.7071 3388.4917 727.8768 -40.3250 -1342.1743 0.0000 7775.5481 4846.6948 20449.8278 296.0631 15603.1330 20489.2441 297.8765 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 1768.5911 3261.5574 3444.2270 706.7196 -38.9999 -1363.5810 0.0000 7775.9492 4959.7487 20514.2121 302.9691 15554.4633 20552.8157 297.1720 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 1821.6991 3286.2975 3422.4453 718.2433 -39.3298 -1396.3509 0.0000 7778.8862 4890.9667 20482.8574 298.7675 15591.8906 20519.8070 299.3341 LDB: ============= START OF LOAD BALANCING ============== 6164.43 LDB: ============== END OF LOAD BALANCING =============== 6164.43 LDB: =============== DONE WITH MIGRATION ================ 6164.43 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 1790.0079 3294.6752 3429.7185 726.1669 -40.0825 -1337.9297 0.0000 7774.7654 4835.7002 20473.0219 295.3915 15637.3217 20513.9078 297.2572 LDB: ============= START OF LOAD BALANCING ============== 6165.73 LDB: ============== END OF LOAD BALANCING =============== 6165.73 LDB: =============== DONE WITH MIGRATION ================ 6165.73 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 1790.9692 3312.5199 3402.1228 741.5494 -40.0755 -1357.9676 0.0000 7772.0752 4920.8582 20542.0517 300.5934 15621.1934 20581.8571 299.6546 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 1850.1028 3240.5068 3404.9692 730.9016 -40.8617 -1337.3365 0.0000 7785.0732 5000.3557 20633.7112 305.4496 15633.3555 20673.4299 301.0263 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 1809.2030 3302.3909 3409.2567 726.1700 -39.7768 -1372.0874 0.0000 7789.9434 4935.4236 20560.5234 301.4831 15625.0998 20601.3157 301.6855 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 1772.0982 3309.5350 3427.3664 729.8508 -39.1424 -1364.2389 0.0000 7785.9083 4915.7000 20537.0772 300.2783 15621.3772 20574.2522 301.5629 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 1831.6533 3370.7891 3441.2520 711.3559 -38.6368 -1345.4681 0.0000 7779.9679 4840.5045 20591.4177 295.6850 15750.9132 20630.0026 300.7808 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 1864.7280 3337.5910 3397.0227 713.6986 -39.0307 -1355.5545 0.0000 7784.5074 4913.4889 20616.4513 300.1432 15702.9624 20651.8194 301.6579 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: 6132.02, 0.0127486/step Wall: 6173.33, 0.0128194/step, 0.0890238 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 477000 1860.9307 3308.1662 3431.8376 708.2247 -38.9220 -1325.2993 0.0000 7781.3722 4895.6849 20621.9950 299.0557 15726.3101 20657.8745 301.3675 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 1814.2692 3287.8561 3420.5826 718.5914 -39.0044 -1349.3073 0.0000 7774.6818 4996.0950 20623.7645 305.1893 15627.6694 20664.4790 302.8844 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 1765.6895 3289.5923 3440.9826 732.8115 -39.3742 -1310.2773 0.0000 7766.4366 4965.3799 20611.2410 303.3130 15645.8611 20653.5590 301.9068 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 1892.5640 3292.2139 3407.7481 728.3092 -38.6335 -1383.5053 0.0000 7763.6661 4982.1867 20644.5491 304.3397 15662.3623 20680.3570 303.9399 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 1874.8453 3317.1062 3412.4434 701.0044 -39.3348 -1344.1360 0.0000 7766.3227 4941.3026 20629.5537 301.8423 15688.2511 20672.8628 301.4573 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 1867.4988 3319.8519 3413.7038 701.4368 -38.0864 -1324.2071 0.0000 7762.1413 4863.4270 20565.7661 297.0852 15702.3391 20605.0080 302.1274 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 1841.6617 3282.0825 3409.9556 675.4272 -37.7090 -1332.5555 0.0000 7764.2835 4983.3160 20586.4619 304.4087 15603.1459 20629.1517 301.4128 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 1887.2092 3261.7340 3420.2540 730.6386 -37.4404 -1368.9759 0.0000 7777.6085 4872.8637 20543.8917 297.6616 15671.0280 20588.9319 301.4274 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 1813.3936 3218.7450 3429.5089 729.0558 -38.1195 -1370.8017 0.0000 7779.7381 4936.3455 20497.8656 301.5395 15561.5201 20542.8834 298.7992 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 1813.7790 3304.0327 3451.0475 746.6439 -38.4738 -1319.8517 0.0000 7777.1738 4866.8409 20601.1924 297.2937 15734.3515 20637.3023 300.1768 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: 6144.71, 0.0126915/step Wall: 6186.1, 0.0127667/step, 0.0851112 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 478000 1812.6048 3310.7903 3457.4853 684.7443 -40.0388 -1359.2356 0.0000 7778.4118 4931.2068 20575.9688 301.2256 15644.7620 20619.9480 301.1419 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 1873.6736 3273.7832 3423.2661 690.6970 -40.7250 -1375.6592 0.0000 7779.0759 4923.2965 20547.4083 300.7424 15624.1117 20590.8956 299.6536 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 1823.7702 3310.1824 3414.6051 707.3283 -41.0715 -1367.8990 0.0000 7776.5412 5029.9209 20653.3776 307.2556 15623.4567 20693.5228 301.9371 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 1849.8777 3278.0584 3453.7435 720.3328 -39.7288 -1354.7557 0.0000 7777.3289 4937.5426 20622.3994 301.6126 15684.8567 20661.7617 303.7025 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 1863.5787 3264.0656 3434.9250 712.7504 -38.8174 -1380.9397 0.0000 7777.1782 4980.6070 20613.3478 304.2432 15632.7409 20652.6198 301.1367 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 1836.9353 3331.7642 3423.3284 714.0702 -40.7207 -1367.6531 0.0000 7766.6091 4923.7672 20588.1007 300.7711 15664.3334 20631.1986 302.6678 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 1803.2065 3230.3047 3374.7210 747.9501 -39.8819 -1334.5090 0.0000 7766.1575 4976.0911 20524.0399 303.9673 15547.9488 20566.2899 301.1959 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 1786.9391 3289.2523 3423.3941 732.7411 -39.5358 -1372.7576 0.0000 7772.0927 4953.7069 20545.8327 302.6000 15592.1257 20584.6882 299.4287 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 1795.6798 3353.9066 3395.0837 700.3926 -38.8066 -1363.1229 0.0000 7779.9532 4859.0670 20482.1533 296.8189 15623.0863 20524.5206 299.2586 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 1831.5928 3275.6488 3441.7828 694.1902 -38.1279 -1352.8863 0.0000 7784.8337 4885.4283 20522.4624 298.4292 15637.0341 20562.8832 298.9303 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: 6157.42, 0.0127132/step Wall: 6198.88, 0.0127825/step, 0.0816662 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 479000 1821.8261 3341.5342 3428.4467 691.3160 -38.3941 -1376.1848 0.0000 7785.7619 4912.7240 20567.0301 300.0965 15654.3061 20610.8995 299.4664 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 1757.3764 3301.9570 3411.6565 704.9767 -38.9533 -1349.9000 0.0000 7791.2131 4992.8612 20571.1876 304.9917 15578.3264 20614.0586 301.2664 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 1773.8137 3265.7279 3426.1594 689.6980 -38.2555 -1331.8633 0.0000 7780.8403 4934.3130 20500.4335 301.4153 15566.1205 20540.6581 300.3179 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 1877.0541 3309.7690 3430.0407 700.8877 -38.6556 -1354.4078 0.0000 7782.8287 4954.8058 20662.3227 302.6671 15707.5169 20698.2936 301.9139 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 1817.0489 3357.9018 3448.0163 721.4404 -39.2466 -1364.0852 0.0000 7781.3869 4848.4968 20570.9592 296.1732 15722.4625 20609.0790 301.9050 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 1776.1571 3320.5199 3438.7524 709.0322 -38.7547 -1382.6518 0.0000 7782.4717 4936.2585 20541.7854 301.5341 15605.5268 20584.0082 300.8341 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 1754.3045 3286.1005 3416.4773 733.9795 -39.2590 -1334.4090 0.0000 7777.0373 4920.0167 20514.2478 300.5420 15594.2310 20559.4897 300.2730 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 1747.6663 3353.3911 3432.1893 714.5476 -39.8646 -1380.6739 0.0000 7785.6600 4874.9443 20487.8602 297.7887 15612.9158 20530.4371 298.6786 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 1752.7260 3199.8460 3442.8859 739.7280 -39.8754 -1339.0558 0.0000 7783.4322 4984.8453 20524.5322 304.5021 15539.6869 20566.6272 298.8974 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 1762.9153 3326.4270 3417.2481 739.6714 -38.9095 -1347.5981 0.0000 7776.4066 4881.6980 20517.8588 298.2013 15636.1608 20555.5514 299.3137 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: 6170.12, 0.0127021/step Wall: 6211.65, 0.0127745/step, 0.0780664 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480000 1794.1556 3248.5183 3470.4179 707.0065 -40.2128 -1344.9749 0.0000 7775.1632 4909.6050 20519.6788 299.9060 15610.0739 20560.1018 300.0103 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 1837.2757 3345.7049 3454.8603 707.0833 -41.1649 -1399.7238 0.0000 7774.8099 4867.0785 20545.9239 297.3082 15678.8454 20586.6555 298.6293 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 1812.5992 3276.0956 3406.1241 718.5917 -41.4639 -1386.1732 0.0000 7778.8678 4904.5105 20469.1520 299.5948 15564.6415 20506.2499 298.0901 LDB: ============= START OF LOAD BALANCING ============== 6215.56 LDB: ============== END OF LOAD BALANCING =============== 6215.56 LDB: =============== DONE WITH MIGRATION ================ 6215.56 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 1798.7084 3260.5915 3440.2024 706.3708 -40.2721 -1372.6070 0.0000 7774.8741 4954.7694 20522.6375 302.6649 15567.8681 20562.1004 299.5379 LDB: ============= START OF LOAD BALANCING ============== 6216.86 LDB: ============== END OF LOAD BALANCING =============== 6216.86 LDB: =============== DONE WITH MIGRATION ================ 6216.86 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 1781.8050 3229.7218 3410.4888 703.1199 -40.1843 -1334.3102 0.0000 7769.6146 4904.1019 20424.3575 299.5698 15520.2556 20465.9114 298.4588 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 1808.4935 3284.0098 3410.7758 725.6919 -39.8486 -1354.5536 0.0000 7778.4496 4869.0534 20482.0718 297.4289 15613.0184 20521.8074 296.3223 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 1764.3758 3286.7652 3409.3482 724.7311 -38.8955 -1336.9032 0.0000 7770.2677 4924.6470 20504.3363 300.8248 15579.6893 20543.4383 299.5035 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 1785.5898 3324.3444 3435.3149 715.9980 -38.6406 -1343.0298 0.0000 7769.2772 4894.8635 20543.7173 299.0055 15648.8537 20578.2625 300.1948 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 1846.2548 3341.4023 3399.1703 700.9985 -38.7293 -1344.5632 0.0000 7771.3915 4850.5950 20526.5200 296.3013 15675.9250 20563.0569 299.7013 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 1794.6887 3365.7068 3418.6193 702.4729 -38.1894 -1318.1537 0.0000 7770.4797 4876.7536 20572.3780 297.8993 15695.6244 20614.9751 300.7889 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: 6182.83, 0.0127084/step Wall: 6224.43, 0.0127787/step, 0.0745427 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 481000 1805.4375 3260.7139 3423.6084 709.4181 -38.3051 -1368.7635 0.0000 7782.2826 4911.3673 20485.7592 300.0137 15574.3919 20528.5069 299.9152 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 1771.3458 3338.3909 3428.2491 716.5581 -38.5193 -1355.8037 0.0000 7775.5556 4879.5481 20515.3247 298.0700 15635.7766 20554.5634 298.9930 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 1849.0462 3277.1278 3414.4980 708.6018 -39.6856 -1311.0614 0.0000 7770.7800 4929.0333 20598.3400 301.0928 15669.3068 20640.3708 300.9965 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 1803.1368 3266.2565 3421.6272 725.0830 -39.8785 -1305.8509 0.0000 7768.8909 4928.8265 20568.0915 301.0802 15639.2650 20610.5771 300.5640 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 1780.8903 3323.8693 3432.8534 734.1379 -41.4289 -1334.6628 0.0000 7775.0069 4879.5194 20550.1856 298.0682 15670.6662 20589.4958 300.1577 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 1825.1410 3282.6684 3442.4634 691.2928 -41.4141 -1334.7854 0.0000 7786.3901 4894.6927 20546.4488 298.9951 15651.7561 20584.3419 301.5455 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 1829.1084 3335.4235 3417.6217 707.9249 -41.1377 -1365.6814 0.0000 7788.3579 4923.0893 20594.7067 300.7297 15671.6174 20632.3475 300.8357 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 1795.7444 3306.9979 3389.2560 719.8645 -39.4970 -1348.6132 0.0000 7784.9944 4977.0425 20585.7898 304.0255 15608.7472 20624.7470 301.9461 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 1793.7547 3317.1667 3401.9299 706.0146 -38.9543 -1340.3484 0.0000 7771.5466 4947.8641 20558.9739 302.2431 15611.1098 20601.7940 301.4134 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 1827.8184 3280.6066 3402.9760 739.7725 -40.2364 -1339.1926 0.0000 7766.3122 4920.6942 20558.7509 300.5834 15638.0568 20595.9123 300.7189 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: 6195.55, 0.0127225/step Wall: 6237.22, 0.0127923/step, 0.0710683 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 482000 1818.9969 3262.1715 3446.0379 742.1559 -39.7897 -1291.6281 0.0000 7756.7911 4918.2949 20613.0305 300.4368 15694.7357 20652.8121 300.8828 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 1857.3314 3275.9755 3435.5086 714.4061 -40.3601 -1402.6265 0.0000 7767.1159 4949.1544 20556.5055 302.3219 15607.3510 20592.3869 301.1129 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 1818.8781 3325.8670 3417.6333 719.1377 -40.4493 -1321.8116 0.0000 7770.6744 4948.7006 20638.6302 302.2942 15689.9295 20674.0892 302.6047 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 1834.6364 3333.3905 3412.5505 708.8551 -39.9820 -1366.8707 0.0000 7781.0079 4925.2509 20588.8387 300.8617 15663.5878 20629.3279 301.3774 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 1844.6191 3322.4005 3391.2794 691.2799 -39.7815 -1345.9854 0.0000 7775.3875 4934.7463 20573.9458 301.4418 15639.1995 20611.2222 301.2439 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 1843.3175 3341.9634 3424.7234 698.3217 -40.3751 -1352.7797 0.0000 7770.2833 4885.2714 20570.7259 298.4196 15685.4545 20603.6246 300.6328 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 1826.2640 3330.3430 3418.9547 706.1250 -40.5741 -1365.2998 0.0000 7765.8906 4945.7609 20587.4643 302.1146 15641.7034 20627.3567 300.6241 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 1791.8682 3347.8153 3399.8752 701.2905 -40.7196 -1331.4734 0.0000 7767.5339 4901.3146 20537.5046 299.3996 15636.1900 20577.9023 300.7200 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 1798.5094 3306.4594 3380.6979 708.3905 -40.9990 -1378.4705 0.0000 7769.9189 5037.3309 20581.8375 307.7082 15544.5066 20625.1640 301.9551 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 1735.1837 3354.2086 3382.3135 715.6839 -39.5163 -1335.5598 0.0000 7769.9629 4949.9435 20532.2200 302.3701 15582.2766 20579.3068 301.3151 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: 6208.27, 0.0127113/step Wall: 6250, 0.0127798/step, 0.067449 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 483000 1825.7766 3363.5404 3415.4673 721.2433 -39.9031 -1357.5785 0.0000 7769.3667 4852.1698 20550.0825 296.3975 15697.9127 20592.1366 298.6011 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 1791.0410 3330.2602 3380.2479 727.4568 -40.1872 -1309.2669 0.0000 7772.2316 4906.7653 20558.5487 299.7325 15651.7834 20593.3041 300.8768 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 1892.0060 3302.3990 3398.1244 703.6485 -39.6652 -1345.6004 0.0000 7775.3176 4896.8489 20583.0788 299.1268 15686.2298 20620.6115 299.9744 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 1824.9492 3322.8096 3425.3306 671.0165 -38.7515 -1343.2963 0.0000 7777.1453 4883.0473 20522.2507 298.2837 15639.2034 20568.2378 299.5242 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 1830.4552 3300.2566 3432.7557 691.9453 -38.9215 -1320.4875 0.0000 7781.3804 4836.6760 20514.0604 295.4511 15677.3844 20548.1783 297.7939 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 1828.7440 3339.6273 3427.3037 699.2348 -38.7191 -1363.7364 0.0000 7779.0765 4846.9893 20518.5203 296.0811 15671.5310 20560.1570 298.3812 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 1818.0236 3317.8672 3419.8907 694.0831 -38.5170 -1319.3669 0.0000 7773.0033 4931.6694 20596.6535 301.2538 15664.9841 20640.2991 301.1465 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 1878.8473 3330.5678 3389.1257 694.2020 -39.3091 -1339.6832 0.0000 7777.4470 4991.0447 20682.2422 304.8808 15691.1975 20721.8903 302.8166 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 1850.5263 3334.2682 3419.3564 745.9891 -39.4640 -1333.4024 0.0000 7777.3022 5022.7399 20777.3156 306.8169 15754.5757 20818.9261 306.3292 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 1903.5913 3342.6870 3402.4210 663.3745 -39.2064 -1317.1061 0.0000 7784.6022 5083.7845 20824.1479 310.5459 15740.3635 20864.2114 307.8961 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: 6220.97, 0.0127028/step Wall: 6262.78, 0.0127728/step, 0.0638638 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 484000 1857.6589 3308.5749 3393.0208 739.1988 -38.5694 -1318.5929 0.0000 7790.1626 5016.6849 20748.1387 306.4470 15731.4538 20787.5827 306.7872 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 1836.2519 3305.4593 3400.7268 696.3069 -40.6004 -1334.9059 0.0000 7793.6250 5055.5213 20712.3849 308.8194 15656.8637 20761.5897 305.7713 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 1837.3852 3365.2338 3409.8666 714.5725 -40.0320 -1324.0719 0.0000 7791.9460 4965.0728 20719.9730 303.2943 15754.9001 20762.7415 304.5010 LDB: ============= START OF LOAD BALANCING ============== 6266.68 LDB: ============== END OF LOAD BALANCING =============== 6266.68 LDB: =============== DONE WITH MIGRATION ================ 6266.68 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 1822.3782 3372.9705 3381.5263 674.1103 -40.9434 -1341.3323 0.0000 7792.5049 5016.5478 20677.7623 306.4387 15661.2145 20717.2063 303.7531 LDB: ============= START OF LOAD BALANCING ============== 6267.98 LDB: ============== END OF LOAD BALANCING =============== 6267.98 LDB: =============== DONE WITH MIGRATION ================ 6267.98 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 1835.3997 3281.4838 3440.6120 707.8362 -41.7659 -1310.1515 0.0000 7783.4272 4956.3146 20653.1560 302.7593 15696.8414 20694.5766 304.5458 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 1787.0905 3346.7141 3447.9443 683.1424 -41.8572 -1355.2129 0.0000 7782.2728 4950.9000 20600.9940 302.4285 15650.0940 20641.0820 301.3743 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 1812.0855 3349.7007 3412.7525 704.8949 -41.7158 -1348.4799 0.0000 7781.6961 4983.7817 20654.7157 304.4371 15670.9340 20699.5247 300.4553 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 1869.5399 3296.2898 3429.8190 694.5359 -41.4213 -1355.8068 0.0000 7788.4004 5030.4958 20711.8525 307.2907 15681.3568 20755.1121 303.8724 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 1857.1789 3297.2944 3400.7600 718.4071 -40.2859 -1324.0887 0.0000 7779.7601 4982.7863 20671.8123 304.3763 15689.0260 20709.6539 304.9874 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 1838.7298 3184.2273 3441.6439 753.7419 -40.4896 -1255.8570 0.0000 7771.3693 4866.9173 20560.2827 297.2984 15693.3654 20598.9853 302.5178 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: 6233.68, 0.0127098/step Wall: 6275.56, 0.0127787/step, 0.0603438 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 485000 1767.4743 3320.7446 3406.4730 687.4844 -40.6493 -1319.9342 0.0000 7772.8917 4981.4562 20575.9406 304.2951 15594.4845 20618.2261 300.3066 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 1844.0900 3309.0827 3445.0240 704.9771 -40.1588 -1358.6904 0.0000 7780.7169 4864.5645 20549.6059 297.1547 15685.0414 20590.3503 300.3714 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 1917.3979 3287.0016 3421.7546 714.2747 -40.7866 -1358.6181 0.0000 7781.4556 4888.5805 20611.0602 298.6217 15722.4797 20648.7811 299.3598 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 1866.5407 3325.6674 3441.4019 693.3877 -39.5113 -1328.0456 0.0000 7778.0361 4913.2053 20650.6820 300.1259 15737.4768 20691.5970 303.0071 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 1777.9899 3347.3901 3432.3684 716.2580 -40.1504 -1315.5991 0.0000 7772.0120 4974.0209 20664.2898 303.8409 15690.2688 20700.5075 302.0435 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 1848.4811 3391.5274 3411.0790 715.9199 -39.5085 -1334.3217 0.0000 7766.6704 4874.4324 20634.2800 297.7575 15759.8476 20669.2508 303.1525 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 1833.2113 3291.4689 3412.4810 718.8113 -40.4313 -1333.5646 0.0000 7763.9822 4970.0778 20616.0365 303.6000 15645.9587 20657.6007 302.3392 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 1825.4554 3352.3563 3449.4880 707.9681 -39.9302 -1318.0001 0.0000 7761.7201 4939.0180 20678.0756 301.7027 15739.0576 20711.8904 303.8562 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 1856.9932 3328.4259 3394.1667 686.7380 -39.9561 -1355.6177 0.0000 7762.5649 4949.0184 20582.3333 302.3136 15633.3149 20625.1204 302.2741 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 1775.1396 3270.8188 3444.9147 699.5730 -40.9242 -1289.6210 0.0000 7761.7309 4967.8529 20589.4847 303.4641 15621.6318 20629.9127 301.3209 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: 6246.37, 0.0126908/step Wall: 6288.32, 0.0127605/step, 0.0567132 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 486000 1822.3546 3267.6676 3410.1225 680.3212 -40.3597 -1311.7596 0.0000 7767.0746 4951.1084 20546.5297 302.4413 15595.4212 20582.3845 301.1177 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 1743.7936 3307.6889 3436.5930 722.3540 -40.6570 -1346.7864 0.0000 7774.7990 4900.5475 20498.3327 299.3527 15597.7852 20539.8583 299.7071 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 1815.4141 3280.0597 3447.3610 693.7666 -41.4467 -1357.1643 0.0000 7772.1495 4855.3362 20465.4761 296.5910 15610.1399 20505.0919 297.7826 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 1811.9116 3301.1892 3421.7924 695.2851 -41.6399 -1362.8487 0.0000 7771.9785 4845.8551 20443.5234 296.0118 15597.6682 20480.1280 297.1402 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 1756.6848 3334.2697 3416.0462 720.5211 -41.2466 -1316.1134 0.0000 7764.2505 4870.2212 20504.6336 297.5002 15634.4124 20545.0558 297.2470 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 1825.9716 3291.4534 3400.0199 683.9242 -40.4359 -1336.0496 0.0000 7771.4716 4920.7591 20517.1142 300.5874 15596.3551 20559.0458 299.0693 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 1778.1554 3292.5386 3397.7568 726.1968 -39.7607 -1376.0342 0.0000 7771.2516 4968.8386 20518.9430 303.5243 15550.1044 20559.3407 299.1092 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 1783.0491 3277.4231 3461.0873 739.0127 -40.4191 -1386.3183 0.0000 7763.7921 4936.1038 20533.7306 301.5247 15597.6268 20573.7527 299.3184 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 1795.7576 3286.5947 3416.1940 722.2936 -40.4755 -1334.4492 0.0000 7765.2820 4905.5908 20516.7880 299.6608 15611.1971 20554.7250 299.1990 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 1751.9152 3305.2197 3402.8627 696.9045 -41.5342 -1310.2130 0.0000 7775.7404 4938.2653 20519.1605 301.6567 15580.8952 20556.5741 298.1317 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: 6259.07, 0.012697/step Wall: 6301.08, 0.0127667/step, 0.0531948 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 487000 1809.7223 3239.7616 3445.2457 732.9695 -40.5000 -1335.2716 0.0000 7777.4026 4912.6857 20542.0159 300.0942 15629.3302 20580.6838 301.2219 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 1795.6258 3307.5400 3435.4510 702.3625 -40.1144 -1338.3937 0.0000 7773.3264 4877.3305 20513.1282 297.9345 15635.7977 20551.0714 298.9189 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 1838.9624 3365.6888 3394.0694 691.7997 -40.4025 -1332.3626 0.0000 7778.1399 4905.9676 20601.8627 299.6838 15695.8951 20638.6846 300.2626 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 1816.9531 3286.7480 3420.2065 700.9249 -39.9550 -1358.1548 0.0000 7774.4060 4953.0522 20554.1810 302.5600 15601.1287 20596.4520 300.5519 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 1795.3096 3262.8917 3441.1429 726.4012 -38.2752 -1338.7134 0.0000 7776.8104 4973.6336 20599.2007 303.8172 15625.5671 20637.3583 301.9804 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 1814.8014 3284.7234 3434.0074 702.0114 -38.8044 -1318.4550 0.0000 7772.6382 4981.8348 20632.7573 304.3182 15650.9224 20675.0434 300.6348 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 1890.2269 3279.5286 3407.4298 720.2919 -39.0987 -1314.8020 0.0000 7773.5643 4872.9506 20590.0913 297.6669 15717.1407 20627.6830 301.2384 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 1819.3713 3301.4751 3406.3179 713.2462 -39.9086 -1326.9055 0.0000 7772.3284 4978.0551 20623.9800 304.0873 15645.9249 20662.1741 301.4218 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 1820.4313 3270.0825 3423.3398 700.7673 -40.1318 -1336.9930 0.0000 7781.2801 4980.2403 20599.0164 304.2208 15618.7761 20640.5614 302.0129 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 1820.1609 3275.1851 3426.6493 743.8690 -40.2704 -1323.0570 0.0000 7786.0750 4861.4992 20550.1110 296.9674 15688.6119 20585.7234 300.7622 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: 6271.77, 0.0126988/step Wall: 6313.85, 0.0127684/step, 0.049655 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 488000 1821.0808 3314.0849 3414.8970 716.8036 -39.8139 -1353.9236 0.0000 7783.1002 4907.3843 20563.6134 299.7703 15656.2291 20606.2910 300.1512 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 1829.3918 3296.4667 3397.0062 716.6613 -39.6675 -1372.7528 0.0000 7783.7704 4884.8863 20495.7625 298.3960 15610.8762 20536.3074 299.3641 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 1806.2357 3243.3974 3400.6403 721.1006 -39.7895 -1377.3813 0.0000 7776.1479 4900.1459 20430.4969 299.3282 15530.3511 20470.6750 298.2433 LDB: ============= START OF LOAD BALANCING ============== 6317.76 LDB: ============== END OF LOAD BALANCING =============== 6317.76 LDB: =============== DONE WITH MIGRATION ================ 6317.76 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 1783.5073 3283.3680 3397.0370 701.1954 -39.9666 -1342.7228 0.0000 7778.1539 4861.0551 20421.6273 296.9403 15560.5721 20460.2457 296.1092 LDB: ============= START OF LOAD BALANCING ============== 6319.06 LDB: ============== END OF LOAD BALANCING =============== 6319.06 LDB: =============== DONE WITH MIGRATION ================ 6319.06 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 1770.6373 3248.0330 3427.0316 742.7548 -39.3837 -1323.5308 0.0000 7773.8323 4823.7426 20423.1171 294.6610 15599.3746 20461.3530 296.9862 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 1779.0233 3309.3612 3415.3382 711.7841 -39.0276 -1391.6553 0.0000 7781.5817 4878.8813 20445.2869 298.0292 15566.4057 20484.9139 297.1607 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 1817.6872 3236.8271 3418.4383 710.4709 -39.0823 -1360.7568 0.0000 7782.0291 4960.4984 20526.1119 303.0149 15565.6135 20569.6364 298.6635 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 1794.9071 3241.9612 3440.2991 712.7436 -38.9783 -1324.0926 0.0000 7779.0596 4893.7672 20499.6670 298.9385 15605.8998 20544.0061 298.7254 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 1805.0454 3290.2495 3430.8793 697.9463 -39.2981 -1371.3861 0.0000 7787.0689 4941.5322 20542.0374 301.8563 15600.5051 20580.0260 298.3504 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 1828.1913 3235.9564 3435.0547 720.5916 -39.3137 -1334.7358 0.0000 7788.1627 4891.4006 20525.3078 298.7940 15633.9072 20564.1455 298.9056 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: 6284.5, 0.0127308/step Wall: 6326.65, 0.0128001/step, 0.0462224 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 489000 1777.6540 3296.7380 3436.9555 697.4299 -39.5480 -1370.9635 0.0000 7793.4987 4915.6863 20507.4509 300.2775 15591.7646 20544.3451 298.1192 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 1833.9816 3284.9844 3406.3790 687.7308 -39.7065 -1311.1315 0.0000 7782.3434 4844.3809 20488.9621 295.9217 15644.5812 20527.0809 297.5829 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 1853.0343 3262.2717 3383.7016 720.7298 -39.9772 -1341.7353 0.0000 7773.8415 4913.7537 20525.6201 300.1594 15611.8664 20562.8879 299.5854 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 1853.5817 3329.5110 3414.5343 726.7167 -39.6050 -1358.3882 0.0000 7773.7732 4825.4322 20525.5559 294.7643 15700.1237 20562.5980 299.3081 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 1809.1563 3311.9685 3416.4975 712.2298 -39.6421 -1392.7590 0.0000 7778.0302 4927.3812 20522.8624 300.9919 15595.4812 20565.5961 299.0016 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 1838.0746 3317.6717 3391.7833 719.7289 -39.6535 -1364.5886 0.0000 7783.2970 4893.7558 20540.0693 298.9378 15646.3135 20581.9457 301.0751 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 1782.8751 3284.8271 3400.5821 728.9427 -40.4130 -1357.9757 0.0000 7780.8519 4950.7653 20530.4555 302.4203 15579.6902 20573.5317 298.5304 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 1782.2465 3366.7262 3383.5752 696.7917 -39.9130 -1362.2769 0.0000 7781.0427 4907.5142 20515.7066 299.7783 15608.1924 20555.7712 299.9078 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 1835.9624 3275.2365 3398.7133 729.1128 -39.5689 -1318.0660 0.0000 7775.1218 4825.3742 20481.8862 294.7607 15656.5119 20516.2266 297.8736 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 1861.6437 3328.4896 3372.9204 697.4847 -40.4814 -1349.1100 0.0000 7774.3678 4858.1839 20503.4987 296.7649 15645.3148 20543.0128 298.6934 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: 6297.19, 0.0126983/step Wall: 6339.42, 0.0127666/step, 0.0425554 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490000 1832.6005 3260.7977 3436.2726 647.8510 -39.8517 -1315.6120 0.0000 7769.7176 4911.1882 20502.9640 300.0027 15591.7758 20540.9204 299.2885 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 1834.8461 3288.4518 3399.8615 710.7669 -39.1782 -1407.7929 0.0000 7784.2224 4907.2874 20478.4650 299.7644 15571.1776 20517.0158 300.1018 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 1823.3110 3235.9446 3395.0075 715.1619 -39.7322 -1351.0450 0.0000 7779.5994 4866.1154 20424.3624 297.2494 15558.2470 20463.5392 297.4860 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 1787.7519 3208.5231 3399.0541 739.3918 -40.5441 -1342.6989 0.0000 7775.4756 4914.2182 20441.1716 300.1878 15526.9534 20482.3520 297.7237 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 1828.4640 3215.7641 3422.6253 722.3820 -40.5907 -1328.7878 0.0000 7774.9802 4902.9082 20497.7452 299.4969 15594.8370 20538.0456 296.9513 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 1848.3476 3301.3697 3418.4426 749.0324 -40.1319 -1388.4005 0.0000 7781.4087 4861.2603 20531.3291 296.9528 15670.0688 20566.2571 299.1073 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 1817.5635 3328.2922 3431.9657 706.9138 -38.7461 -1372.6301 0.0000 7790.2011 4931.2040 20594.7641 301.2254 15663.5600 20635.8916 300.8804 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 1838.4546 3333.8672 3416.5339 714.2676 -39.2730 -1327.0548 0.0000 7785.2033 4890.8893 20612.8881 298.7627 15721.9989 20646.5948 301.9459 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 1859.3960 3290.2975 3404.3736 749.4097 -39.0931 -1344.7482 0.0000 7775.1631 4889.1948 20583.9933 298.6592 15694.7984 20628.4437 300.8423 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 1806.0742 3283.1536 3413.9707 714.8764 -39.9185 -1358.4681 0.0000 7781.9269 4931.7279 20533.3431 301.2574 15601.6152 20570.1642 300.2093 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: 6309.88, 0.0126847/step Wall: 6352.17, 0.0127542/step, 0.0389713 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 491000 1794.9313 3283.7517 3417.7048 724.1455 -40.6877 -1294.4958 0.0000 7780.6795 4896.6815 20562.7109 299.1166 15666.0294 20604.2441 299.6350 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 1860.6866 3286.2589 3388.2696 706.2579 -40.3253 -1362.3566 0.0000 7784.3311 4932.9527 20556.0749 301.3322 15623.1223 20594.5675 300.1743 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 1753.0902 3346.8409 3426.8315 711.2968 -39.7830 -1345.5348 0.0000 7779.2878 4866.6954 20498.7249 297.2848 15632.0295 20540.8867 298.6986 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 1830.5258 3259.8676 3396.6754 721.3448 -40.1472 -1310.3332 0.0000 7776.0010 4880.7207 20514.6548 298.1416 15633.9341 20549.9163 298.9983 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 1787.2817 3262.0490 3408.0778 744.9843 -39.5614 -1314.5354 0.0000 7767.7086 4849.1340 20465.1387 296.2121 15616.0047 20501.7092 299.0338 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 1775.4167 3255.1489 3404.2317 747.5066 -40.3844 -1362.9463 0.0000 7772.9833 4854.9842 20406.9407 296.5695 15551.9565 20450.7210 296.9892 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 1737.6417 3302.9863 3455.4657 742.3526 -41.3124 -1348.5984 0.0000 7781.9982 4777.9621 20408.4958 291.8645 15630.5337 20445.2269 295.2434 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 1818.6502 3254.4789 3426.1458 720.9923 -39.9240 -1301.9457 0.0000 7769.7512 4812.8912 20461.0399 293.9982 15648.1487 20499.3880 295.5479 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 1824.9053 3328.3654 3397.3790 726.6388 -39.5337 -1317.8900 0.0000 7774.0939 4801.2963 20495.2550 293.2899 15693.9587 20535.6346 298.3543 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 1740.1304 3321.6553 3404.3926 698.3011 -39.5357 -1355.6762 0.0000 7773.4038 4917.9290 20460.6003 300.4145 15542.6713 20500.8249 298.1982 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: 6322.58, 0.0127048/step Wall: 6364.95, 0.0127739/step, 0.0354831 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 492000 1766.5522 3319.0621 3409.0741 710.4681 -40.3058 -1365.5472 0.0000 7769.8673 4831.9244 20401.0953 295.1608 15569.1709 20444.5204 296.7268 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 1803.7200 3278.8703 3421.7072 701.6212 -41.4247 -1357.1512 0.0000 7771.0259 4859.4670 20437.8358 296.8433 15578.3688 20478.7356 294.7534 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 1777.7885 3372.8075 3418.0387 684.7332 -41.4154 -1338.6262 0.0000 7774.8593 4845.6140 20493.7997 295.9971 15648.1856 20531.6053 297.5213 LDB: ============= START OF LOAD BALANCING ============== 6368.86 LDB: ============== END OF LOAD BALANCING =============== 6368.86 LDB: =============== DONE WITH MIGRATION ================ 6368.86 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 1809.8139 3362.3674 3430.1416 712.5095 -41.4644 -1289.4618 0.0000 7766.0621 4839.2389 20589.2072 295.6076 15749.9683 20627.7292 299.6193 LDB: ============= START OF LOAD BALANCING ============== 6370.16 LDB: ============== END OF LOAD BALANCING =============== 6370.16 LDB: =============== DONE WITH MIGRATION ================ 6370.16 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 1750.6660 3336.0103 3417.0927 720.0792 -39.3985 -1311.6184 0.0000 7765.3248 4983.6129 20621.7689 304.4268 15638.1561 20659.6952 301.0648 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 1794.3947 3309.1057 3428.9066 718.8930 -39.4095 -1368.8267 0.0000 7772.2138 4939.5577 20554.8353 301.7357 15615.2776 20595.5825 300.3886 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 1793.9209 3251.8156 3379.4519 744.3292 -40.2266 -1329.4882 0.0000 7772.2212 4945.8828 20517.9068 302.1221 15572.0239 20557.1154 300.9311 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 1825.1918 3231.2543 3382.9438 738.6153 -40.3265 -1331.4288 0.0000 7769.4789 4895.9324 20471.6611 299.0708 15575.7287 20513.6484 299.9462 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 1789.6351 3318.6616 3423.6246 714.8504 -41.7405 -1358.1017 0.0000 7779.8384 4848.1714 20474.9392 296.1533 15626.7679 20512.5068 297.0251 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 1794.0262 3337.1440 3398.9573 688.0316 -42.6123 -1355.7872 0.0000 7775.1877 4882.5767 20477.5240 298.2550 15594.9473 20512.5976 297.8619 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: 6335.31, 0.0127305/step Wall: 6377.75, 0.0128/step, 0.032 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 493000 1780.0325 3392.0940 3409.8862 692.2385 -42.3221 -1345.8923 0.0000 7772.2091 4895.5630 20553.8089 299.0482 15658.2459 20594.5950 297.5886 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 1779.4466 3323.4838 3398.0770 683.6473 -39.7325 -1322.0744 0.0000 7765.1499 4930.4534 20518.4513 301.1795 15587.9979 20565.2214 299.1449 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 1814.6362 3308.9294 3441.0261 705.8361 -41.0646 -1388.4163 0.0000 7770.6393 4853.4776 20465.0639 296.4774 15611.5863 20504.6303 299.2041 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 1840.8219 3220.4722 3446.5656 727.0545 -41.4195 -1307.2240 0.0000 7770.2523 4891.9788 20548.5018 298.8293 15656.5230 20582.5605 299.2737 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 1776.3417 3343.9437 3423.9542 695.3801 -40.3018 -1363.2693 0.0000 7778.5013 4931.7994 20546.3494 301.2618 15614.5500 20583.3394 298.9657 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 1768.1328 3268.1546 3448.1955 720.3824 -41.2512 -1341.7096 0.0000 7778.2145 4925.0031 20525.1222 300.8466 15600.1191 20562.5166 300.0131 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 1801.1397 3261.4330 3450.2417 717.7391 -41.8580 -1304.5698 0.0000 7770.3624 4863.4378 20517.9259 297.0858 15654.4881 20558.8181 298.3335 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 1807.9739 3269.5746 3446.6576 721.5931 -42.1999 -1312.2255 0.0000 7771.5767 4813.8336 20476.7840 294.0557 15662.9504 20514.6488 297.7960 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 1813.0865 3276.3072 3393.4218 717.4502 -40.5626 -1315.8201 0.0000 7775.9240 4884.0504 20503.8575 298.3450 15619.8071 20543.2489 296.9499 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 1791.8844 3247.3214 3391.4282 681.0410 -39.7325 -1293.4359 0.0000 7780.1748 4914.6247 20473.3061 300.2126 15558.6814 20514.0492 297.3230 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: 6347.99, 0.0126789/step Wall: 6390.49, 0.0127476/step, 0.028328 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 494000 1761.1657 3269.8231 3427.6798 705.9043 -40.1282 -1335.4478 0.0000 7785.8954 4888.6755 20463.5678 298.6275 15574.8923 20500.9613 297.9096 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 1780.5445 3260.3939 3434.9411 711.0721 -40.1760 -1312.1089 0.0000 7779.9961 4869.5438 20484.2066 297.4588 15614.6628 20529.3284 298.7417 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 1776.4646 3248.5899 3439.3343 716.3950 -39.5688 -1268.1963 0.0000 7770.0597 4859.1520 20502.2303 296.8240 15643.0784 20541.2103 298.8248 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 1796.7578 3304.4531 3415.1983 734.0607 -39.7045 -1288.9942 0.0000 7777.2201 4856.2103 20555.2016 296.6444 15698.9914 20592.8768 299.1367 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 1785.3838 3309.9837 3422.6935 706.5797 -39.5905 -1318.9059 0.0000 7778.2227 4943.6573 20588.0243 301.9861 15644.3670 20630.8040 300.9481 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 1812.4540 3352.7079 3453.3271 678.4650 -40.7391 -1299.1352 0.0000 7776.8692 4789.4645 20523.4132 292.5671 15733.9487 20557.0129 299.3221 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 1821.1581 3259.9351 3399.0692 711.6680 -40.0552 -1411.0918 0.0000 7787.0545 4977.5696 20505.3076 304.0577 15527.7380 20544.8537 299.3675 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 1835.7231 3276.6179 3417.1131 721.3885 -40.4576 -1319.4507 0.0000 7775.8407 4837.7903 20504.5652 295.5192 15666.7750 20542.0146 298.7153 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 1771.0377 3302.2456 3419.0682 717.7986 -39.7656 -1324.8608 0.0000 7770.6683 4939.0174 20555.2095 301.7027 15616.1921 20594.0962 299.7507 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 1758.6734 3369.7807 3395.6017 698.8497 -40.1962 -1311.3716 0.0000 7774.1922 4883.2997 20528.8295 298.2991 15645.5298 20566.0683 299.4134 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: 6360.68, 0.0126873/step Wall: 6403.25, 0.0127566/step, 0.0248045 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 495000 1757.9802 3312.3506 3407.1495 729.2890 -40.9627 -1310.2780 0.0000 7774.7893 4907.1161 20537.4341 299.7540 15630.3179 20574.6578 299.4043 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 1794.5811 3295.5032 3375.6822 719.1403 -41.2995 -1323.8055 0.0000 7776.1246 4914.6235 20510.5498 300.2126 15595.9263 20545.0362 299.2426 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 1805.1016 3330.4378 3411.6459 732.7055 -41.0381 -1336.6342 0.0000 7776.5859 4863.0656 20541.8700 297.0631 15678.8044 20578.6285 299.5810 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 1760.9255 3351.2663 3412.5133 706.8907 -41.4499 -1351.3595 0.0000 7775.5416 4847.8184 20462.1463 296.1317 15614.3280 20501.9349 298.5031 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 1791.9980 3305.8258 3468.5797 695.5810 -40.9993 -1341.3955 0.0000 7769.7443 4892.2569 20541.5908 298.8463 15649.3340 20580.6940 300.1810 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 1887.3090 3301.2945 3413.3467 748.1702 -41.1977 -1356.9227 0.0000 7775.6019 4860.6592 20588.2611 296.9161 15727.6019 20624.6117 301.4147 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 1798.1171 3354.5763 3441.4947 686.9333 -40.5140 -1311.9184 0.0000 7772.6946 4859.0283 20560.4120 296.8165 15701.3837 20599.2076 301.3462 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 1834.8899 3384.7969 3392.1698 692.6976 -41.1674 -1321.3263 0.0000 7776.9192 4911.4018 20630.3815 300.0158 15718.9797 20664.0795 301.6537 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 1837.7011 3352.7134 3424.0390 681.6538 -40.6831 -1328.1234 0.0000 7771.2976 4902.9246 20601.5229 299.4979 15698.5983 20638.1961 302.4935 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 1807.8506 3273.6048 3410.0104 730.5096 -40.1215 -1341.6974 0.0000 7772.7842 4985.5845 20598.5252 304.5473 15612.9407 20640.1066 301.0185 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: 6373.39, 0.0127082/step Wall: 6416.03, 0.0127783/step, 0.0212972 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 496000 1802.2124 3346.2410 3391.5164 701.0927 -40.3054 -1350.2011 0.0000 7772.8693 4985.5017 20608.9270 304.5422 15623.4253 20648.3131 301.7210 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 1809.0334 3349.5366 3432.3228 684.7154 -40.9334 -1328.8261 0.0000 7774.4000 4912.5699 20592.8186 300.0871 15680.2486 20635.9253 302.5041 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 1791.0550 3276.2559 3408.4138 705.8454 -41.0212 -1343.4156 0.0000 7781.9026 4900.7586 20479.7944 299.3656 15579.0359 20519.5165 298.3587 LDB: ============= START OF LOAD BALANCING ============== 6419.94 LDB: ============== END OF LOAD BALANCING =============== 6419.94 LDB: =============== DONE WITH MIGRATION ================ 6419.94 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 1840.1531 3222.3918 3393.7266 741.0892 -40.3194 -1298.2573 0.0000 7785.8075 4860.1554 20504.7468 296.8853 15644.5915 20541.6103 298.2732 LDB: ============= START OF LOAD BALANCING ============== 6421.24 LDB: ============== END OF LOAD BALANCING =============== 6421.24 LDB: =============== DONE WITH MIGRATION ================ 6421.24 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 1833.0273 3397.5522 3443.2051 672.5949 -39.9589 -1364.1928 0.0000 7791.8350 4815.6383 20549.7010 294.1660 15734.0628 20585.3872 298.2366 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 1797.6217 3338.4756 3418.2212 695.0931 -39.9418 -1310.3594 0.0000 7788.4528 4866.7829 20554.3459 297.2902 15687.5631 20592.3026 298.9809 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 1741.9877 3274.2872 3438.0274 693.2308 -40.8840 -1320.1205 0.0000 7785.1722 4927.4939 20499.1947 300.9988 15571.7007 20536.7657 299.9864 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 1803.3930 3279.5423 3388.7555 695.1916 -39.8025 -1332.6958 0.0000 7780.1791 4910.8343 20485.3975 299.9811 15574.5632 20521.8898 298.9999 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 1785.0315 3323.0358 3406.2469 733.7417 -40.3565 -1308.0516 0.0000 7773.8781 4865.0429 20538.5688 297.1839 15673.5259 20574.9594 297.8745 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 1845.9172 3376.9598 3402.0704 704.5050 -40.6825 -1334.1105 0.0000 7774.6048 4847.4433 20576.7075 296.1088 15729.2642 20612.3683 300.9954 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: 6386.11, 0.0127178/step Wall: 6428.82, 0.0127871/step, 0.0177599 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 497000 1760.8072 3312.2955 3427.8162 720.8897 -40.7231 -1330.2150 0.0000 7777.6896 4978.2116 20606.7715 304.0969 15628.5600 20645.7350 301.4239 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 1828.0432 3332.7539 3418.5912 695.9319 -41.1936 -1317.7691 0.0000 7781.1155 4893.6994 20591.1725 298.9344 15697.4731 20634.1093 300.7061 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 1792.6827 3321.1620 3442.8545 728.1131 -41.6905 -1310.2358 0.0000 7774.1203 4909.0940 20616.1002 299.8748 15707.0063 20654.8201 301.1017 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 1786.9857 3345.2367 3409.0158 698.9934 -41.2769 -1334.9919 0.0000 7775.0231 4875.9447 20514.9305 297.8498 15638.9858 20553.1857 300.3648 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 1801.2137 3280.0477 3397.2773 684.8909 -39.8937 -1352.2878 0.0000 7771.5752 4955.4465 20498.2697 302.7063 15542.8232 20539.2577 299.1684 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 1833.1421 3284.6068 3394.0038 721.3610 -40.1332 -1360.1687 0.0000 7778.9826 4925.1315 20536.9259 300.8544 15611.7944 20576.4707 300.0280 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 1810.1878 3320.2377 3428.9050 704.1233 -41.3760 -1354.8105 0.0000 7782.4100 4837.9358 20487.6130 295.5280 15649.6772 20526.8097 297.9915 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 1832.4963 3300.6486 3403.6426 694.5803 -40.8993 -1284.4539 0.0000 7778.6465 4843.4619 20528.1230 295.8656 15684.6612 20560.9790 298.0338 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 1826.3321 3302.8155 3432.0402 702.2914 -41.8951 -1312.6685 0.0000 7777.9145 4858.6264 20545.4563 296.7919 15686.8300 20586.0662 299.6349 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 1820.1839 3279.5477 3441.3860 700.1614 -40.8914 -1354.2198 0.0000 7780.9114 4874.0527 20501.1319 297.7343 15627.0792 20542.4885 298.3781 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: 6398.79, 0.0126819/step Wall: 6441.57, 0.0127529/step, 0.0141698 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 498000 1807.4534 3344.6520 3424.6592 690.2547 -41.0163 -1341.4365 0.0000 7774.2429 4897.8680 20556.6774 299.1890 15658.8094 20596.5282 297.5780 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 1782.8321 3400.3772 3418.3502 693.8803 -41.2877 -1353.3901 0.0000 7774.7069 4929.1997 20604.6685 301.1030 15675.4687 20644.1395 299.3764 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 1808.6792 3354.0987 3405.4246 702.9840 -41.1343 -1289.4485 0.0000 7773.4676 4889.9043 20603.9757 298.7026 15714.0714 20643.6365 300.7549 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 1884.5629 3363.3595 3402.4491 675.3311 -39.9601 -1315.5822 0.0000 7783.8559 4869.4822 20623.4984 297.4551 15754.0161 20665.9175 301.4434 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 1880.8233 3301.7326 3439.1108 695.3705 -39.8814 -1398.7635 0.0000 7797.3347 4891.5911 20567.3181 298.8056 15675.7270 20606.8543 301.1456 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 1773.2348 3265.4253 3434.8975 703.0500 -39.4810 -1288.7173 0.0000 7776.3461 4954.9194 20579.6748 302.6741 15624.7554 20619.5624 301.2663 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 1843.4914 3325.6145 3424.9565 702.6705 -39.0233 -1370.7647 0.0000 7786.5575 4863.1014 20536.6037 297.0653 15673.5024 20579.1102 299.9796 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 1778.7952 3297.2519 3433.7308 715.6369 -39.7795 -1332.0778 0.0000 7789.5469 4864.1512 20507.2557 297.1294 15643.1045 20548.3088 298.8541 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 1827.2198 3272.0925 3431.5342 731.3621 -37.8902 -1325.9274 0.0000 7793.0077 4815.2049 20506.6036 294.1395 15691.3987 20542.6320 297.1999 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 1799.1054 3324.7089 3416.2812 695.9887 -38.1795 -1306.6180 0.0000 7791.6677 4902.0885 20585.0429 299.4468 15682.9544 20625.5664 298.6535 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: 6411.46, 0.0126741/step Wall: 6454.31, 0.0127437/step, 0.0106198 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 499000 1817.0489 3306.7093 3410.8641 736.0831 -39.9174 -1320.7065 0.0000 7796.6766 4928.3412 20635.0992 301.0505 15706.7580 20679.4785 300.0283 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 1854.1537 3273.2163 3412.6622 708.9988 -39.8883 -1315.4326 0.0000 7795.7258 4882.8800 20572.3159 298.2735 15689.4359 20603.8711 301.8692 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 1836.0321 3318.3800 3424.6142 725.6526 -40.8302 -1331.3711 0.0000 7787.7040 4924.0009 20644.1826 300.7854 15720.1816 20685.5994 300.8390 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 1826.8625 3303.2986 3416.4097 709.4829 -40.2976 -1332.6670 0.0000 7793.5595 4941.1046 20617.7534 301.8302 15676.6487 20658.7085 301.7895 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 1852.8368 3374.0747 3394.3503 681.1185 -40.1897 -1324.8098 0.0000 7789.5301 4905.9759 20632.8868 299.6843 15726.9108 20674.0515 301.6599 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 1823.0739 3284.3908 3410.4718 729.8334 -39.1989 -1298.1124 0.0000 7791.2914 4944.6669 20646.4170 302.0478 15701.7501 20687.3485 301.6489 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 1873.4508 3317.4917 3414.8822 727.5986 -39.5024 -1365.4176 0.0000 7786.0012 4874.8758 20589.3803 297.7845 15714.5045 20621.2438 300.6906 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 1852.1133 3288.7873 3397.4926 689.2501 -40.1357 -1339.1553 0.0000 7779.0234 4962.1159 20589.4915 303.1137 15627.3756 20632.4192 300.5598 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 1848.2179 3319.6803 3387.5013 703.6501 -40.3455 -1318.4415 0.0000 7779.3303 4909.9164 20589.5093 299.9250 15679.5929 20627.1153 301.2166 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 1841.8324 3346.2812 3390.4588 724.0232 -39.6105 -1302.7049 0.0000 7783.8990 4879.1402 20623.3193 298.0450 15744.1791 20660.1480 301.5336 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: 6424.14, 0.0126729/step Wall: 6467.05, 0.0127412/step, 0.00707847 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500000 1858.9537 3292.6511 3400.0432 710.0614 -38.8720 -1339.5563 0.0000 7793.4592 4885.0285 20561.7689 298.4047 15676.7404 20605.3247 300.8200 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 1835.3399 3325.2272 3404.2279 702.2373 -38.7879 -1305.2538 0.0000 7782.7441 4901.7200 20607.4547 299.4243 15705.7347 20648.9802 300.2169 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 1807.5990 3377.7885 3409.9151 706.6734 -39.4421 -1365.9925 0.0000 7792.1035 4969.0056 20657.6504 303.5345 15688.6448 20698.9738 301.8820 LDB: ============= START OF LOAD BALANCING ============== 6470.94 LDB: ============== END OF LOAD BALANCING =============== 6470.94 LDB: =============== DONE WITH MIGRATION ================ 6470.94 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 1832.2714 3303.6216 3396.4103 729.6581 -39.4746 -1267.2061 0.0000 7775.3038 4867.3553 20597.9397 297.3252 15730.5844 20640.9084 302.6839 LDB: ============= START OF LOAD BALANCING ============== 6472.23 LDB: ============== END OF LOAD BALANCING =============== 6472.23 LDB: =============== DONE WITH MIGRATION ================ 6472.23 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 1769.8951 3292.8802 3406.7942 728.8993 -39.5955 -1297.2080 0.0000 7780.6556 4975.6164 20617.9373 303.9383 15642.3209 20659.3989 301.5293 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 1839.6080 3311.6661 3396.7449 692.7902 -39.4879 -1271.7589 0.0000 7779.5338 4861.8090 20570.9053 296.9864 15709.0963 20612.3712 301.2980 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 1848.4786 3249.7271 3391.1840 698.6118 -38.9742 -1290.6676 0.0000 7776.1930 4949.2214 20583.7742 302.3260 15634.5528 20625.0858 299.4218 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 1798.0449 3299.0976 3403.9325 699.6519 -38.3332 -1314.1494 0.0000 7782.5491 4945.5239 20576.3174 302.1001 15630.7935 20613.8568 300.9369 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 1822.9764 3336.2798 3433.4594 699.5175 -38.8458 -1341.2534 0.0000 7777.3499 4894.1475 20583.6313 298.9618 15689.4838 20623.8400 299.7478 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 1802.4348 3327.0543 3404.0617 704.5770 -39.6876 -1289.3832 0.0000 7777.7678 4954.3522 20641.1769 302.6394 15686.8247 20680.6636 303.1228 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: 6436.8, 0.0126652/step Wall: 6479.79, 0.012734/step, 0.00353722 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 501000 1807.7410 3293.1804 3441.7134 697.5254 -39.9065 -1303.0225 0.0000 7768.8041 5072.0312 20738.0665 309.8279 15666.0353 20782.7546 302.7883 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 1816.7441 3333.6573 3455.2466 708.9465 -40.0132 -1305.5732 0.0000 7773.2437 4948.2764 20690.5282 302.2683 15742.2518 20730.0479 303.6466 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 1853.0966 3351.1382 3440.2618 706.0462 -40.3490 -1324.8472 0.0000 7771.2910 4863.8086 20620.4462 297.1085 15756.6377 20662.7849 303.5122 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 1775.6991 3314.4214 3425.3945 711.2445 -39.7170 -1307.9779 0.0000 7768.2104 4981.2556 20628.5307 304.2828 15647.2751 20673.3475 301.3380 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 1796.5571 3373.2784 3448.3631 687.9244 -40.4294 -1336.4183 0.0000 7775.4934 4936.1389 20640.9076 301.5268 15704.7687 20679.3637 303.5403 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 1766.2887 3384.8173 3411.7734 694.9293 -40.8989 -1361.7688 0.0000 7784.5152 4891.1024 20530.7586 298.7758 15639.6562 20574.0069 301.4541 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 1792.3886 3351.9641 3400.5432 688.3674 -40.9608 -1320.4855 0.0000 7777.2629 4889.7764 20538.8562 298.6948 15649.0798 20579.5188 298.8267 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 1775.2168 3352.6059 3405.0758 709.4888 -39.6477 -1348.8883 0.0000 7773.7652 4963.3972 20591.0137 303.1919 15627.6165 20628.5873 300.4729 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 1784.1103 3379.3382 3408.3984 708.1149 -39.8406 -1334.4927 0.0000 7778.4291 4933.5396 20617.5972 301.3681 15684.0576 20654.3685 301.4267 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 1845.1448 3297.9210 3404.5320 693.5081 -40.3601 -1291.4862 0.0000 7782.7398 4896.5068 20588.5062 299.1059 15691.9994 20624.4140 300.9873 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: 6449.5, 0.0126989/step Wall: 6492.56, 0.0127688/step, 0 hours remaining, 93.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 502000 1807.8995 3333.9907 3414.5721 683.8928 -39.2846 -1350.6787 0.0000 7786.8359 4888.4298 20525.6575 298.6125 15637.2277 20560.3238 299.2591 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: 6492.674316 CPUTime: 6449.615234 Memory: 93.269531 MB [Partition 0][Node 0] End of program