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-1-21 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00300992 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_5693197/domain-step1_new.namd Info: Changed directory to /scratch/xiaogenz/job_5693197 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: INITIAL TEMPERATURE 300 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 domain-step1.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 domain-step1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME domain-step1.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_5693197/domain_seg-grid.dx Info: Scale 1 1 1 Info: File /scratch/xiaogenz/job_5693197/domain_seg_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: TMD ACTIVE BETWEEN STEPS 2001 and 202000 Info: TMD K 500 Info: TMD FILE /scratch/xiaogenz/job_5693197/domain.pdb Info: TMD OUTPUT FREQUENCY 1000 Info: TMD TARGET RMSD AT FIRST STEP -1 Info: TMD TARGET RMSD AT FINAL STEP 0 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 1631141532 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_5693197/domain_seg_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_5693197/domain_seg_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS 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: 0.0697597 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/domain_seg-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/domain_seg-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/domain_seg-extrabonds-chaira.txt Info: READ 43 EXTRA BONDS Info: READ 43 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 570 EXTRA DIHEDRALS Info: READ 664 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_5693197/domain_seg_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00542372 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 4904 ATOMS Info: 4996 BONDS Info: 8962 ANGLES Info: 13642 DIHEDRALS Info: 1534 IMPROPERS Info: 312 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 14712 DEGREES OF FREEDOM Info: 2487 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2487 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 35424.7 amu Info: TOTAL CHARGE = -7 e Info: ***************************** Info: Info: Entering startup at 0.137029 s, 66.0117 MB of memory in use Info: Startup phase 0 took 0.000114656 s, 66.0117 MB of memory in use Info: ADDED 26729 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00395363 s, 66.5117 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 0.00045103 s, 66.8398 MB of memory in use Info: Startup phase 3 took 2.3975e-05 s, 66.8398 MB of memory in use Info: Startup phase 4 took 1.7864e-05 s, 66.8398 MB of memory in use Info: Startup phase 5 took 1.3596e-05 s, 66.8398 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS -52.491 -16.944 -33.458 -9.297 33.687 6.988 Info: ADJUSTED ATOMS MINMAX IS -42.9105 -6.11487 -26.6273 -17.4655 22.4639 -2.21475 Info: PATCH GRID IS 2 BY 3 BY 2 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0838528 -0.0663435 0.0589368 Info: LARGEST PATCH (2) HAS 762 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 0.00299786 s, 67.7773 MB of memory in use Info: Startup phase 7 took 3.5387e-05 s, 67.7773 MB of memory in use Info: Startup phase 8 took 1.2303e-05 s, 67.7773 MB of memory in use Info: Startup phase 9 took 1.3215e-05 s, 67.7773 MB of memory in use Info: Startup phase 10 took 1.1251e-05 s, 67.7773 MB of memory in use Info: Startup phase 11 took 1.1923e-05 s, 67.7773 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 4.4864e-05 s, 67.7773 MB of memory in use Info: CREATING 140 COMPUTE OBJECTS Info: 0 TMD ATOMS Info: Startup phase 13 took 0.005963 s, 68.2852 MB of memory in use Info: Startup phase 14 took 2.5949e-05 s, 68.2852 MB of memory in use Info: Startup phase 15 took 5.5294e-05 s, 69.6641 MB of memory in use Info: Finished startup at 0.150774 s, 69.6641 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 26728.6457 18661.9453 3813.2421 246.3367 -69.1884 99999999999.9999 0.0000 25861.4766 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2978 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 31837.8860 20157.2464 5289.2820 549.6491 -72.4676 99999999999.9999 0.0000 25862.3797 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2808 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 44322.3825 23930.6483 9029.1134 1371.4964 -70.6146 99999999999.9999 0.0000 25860.0585 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2642 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 62410.6230 29209.7554 14177.4699 2494.4946 -66.3362 99999999999.9999 0.0000 25856.3199 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2465 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 84107.1859 35000.6815 20103.9514 3929.4158 -63.4536 99999999999.9999 0.0000 25847.7792 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2334 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 109008.4952 41306.7089 27108.8035 5754.1645 -61.9607 95093525927.9041 0.0000 25852.8196 0.0000 95093734896.9352 0.0000 95093734896.9352 95093734896.9352 0.0000 MINIMIZER SLOWLY MOVING 2163 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 136535.4829 47450.8945 33561.7902 7250.2867 -63.3407 99999999999.9999 0.0000 25839.6697 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 1982 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 163861.5177 53360.7416 40494.3781 8044.9426 -63.2672 99999999999.9999 0.0000 25839.3238 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 1854 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 189875.6952 58527.6840 42438.2873 8844.5125 -62.6045 99999999999.9999 0.0000 25825.3347 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 1724 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 216856.4717 63809.2694 47125.2955 9754.1539 -62.6882 99999999999.9999 0.0000 25822.9522 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 1543 ATOMS WITH BAD CONTACTS DOWNHILL 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 239134.6450 68064.0077 45254.1354 10317.7051 -62.1344 99999999999.9999 0.0000 25814.3913 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 1384 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 259209.6453 71862.2950 44827.2537 10367.5221 -63.0064 99999999999.9999 0.0000 25806.4407 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 1220 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 276895.7929 74778.5840 43407.4320 10462.1330 -62.7404 3034632446.3231 0.0000 25798.9980 0.0000 3035063726.5226 0.0000 3035063726.5226 3035063726.5226 0.0000 MINIMIZER SLOWLY MOVING 1081 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 292495.1142 77849.9748 42526.3804 10835.7710 -63.2134 7870048437.1246 0.0000 25792.2977 0.0000 7870497873.4492 0.0000 7870497873.4492 7870497873.4492 0.0000 MINIMIZER SLOWLY MOVING 937 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 303395.0333 79776.9229 41519.3888 10973.5160 -63.0509 431079180.6028 0.0000 25788.4099 0.0000 431540570.8228 0.0000 431540570.8228 431540570.8228 0.0000 MINIMIZER SLOWLY MOVING 829 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 313514.4307 81823.9291 41010.0366 10878.5014 -62.1430 354119476.6062 0.0000 25787.8855 0.0000 354592429.2465 0.0000 354592429.2465 354592429.2465 0.0000 MINIMIZER SLOWLY MOVING 737 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 321825.6226 83422.1944 39641.2977 10982.2874 -62.4681 22403718.6409 0.0000 25787.9114 0.0000 22885315.4864 0.0000 22885315.4864 22885315.4864 0.0000 MINIMIZER SLOWLY MOVING 612 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 327197.7602 84459.9198 38248.2789 10696.9581 -61.2135 7115943.6385 0.0000 25788.9507 0.0000 7602274.2927 0.0000 7602274.2927 7602274.2927 0.0000 MINIMIZER SLOWLY MOVING 519 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 332283.1253 85707.9270 39478.1034 10899.0889 -61.8003 5503160.4680 0.0000 25786.4482 0.0000 5997253.3606 0.0000 5997253.3606 5997253.3606 0.0000 MINIMIZER SLOWLY MOVING 429 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 334040.4047 86031.7166 38196.7211 10406.7277 -61.1957 1764836.2530 0.0000 25789.7017 0.0000 2259240.3291 0.0000 2259240.3291 2259240.3291 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.962374 LDB: ============== END OF LOAD BALANCING =============== 0.962419 LDB: =============== DONE WITH MIGRATION ================ 0.962464 MINIMIZER SLOWLY MOVING 340 ATOMS WITH BAD CONTACTS DOWNHILL 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 336504.3249 86599.4040 38210.4518 10639.4917 -61.7197 1687006.9174 0.0000 25786.3293 0.0000 2184685.1995 0.0000 2184685.1995 2184685.1995 0.0000 MINIMIZER SLOWLY MOVING 270 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 336851.5258 86529.7170 38017.8812 10424.1420 -61.4887 900918.0738 0.0000 25786.4621 0.0000 1398466.3131 0.0000 1398466.3131 1398466.3131 0.0000 MINIMIZER SLOWLY MOVING 180 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 337892.3693 86568.8614 37548.8355 10528.4837 -61.5426 868402.6904 0.0000 25785.3365 0.0000 1366665.0341 0.0000 1366665.0341 1366665.0341 0.0000 MINIMIZER SLOWLY MOVING 129 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 336625.8673 86424.8586 37223.8188 10318.3560 -61.0575 830604.7136 0.0000 25783.6449 0.0000 1326920.2017 0.0000 1326920.2017 1326920.2017 0.0000 MINIMIZER SLOWLY MOVING 100 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 337152.6826 86322.8240 37138.7445 10285.9033 -61.3521 819124.4362 0.0000 25782.3109 0.0000 1315745.5493 0.0000 1315745.5493 1315745.5493 0.0000 MINIMIZER SLOWLY MOVING 71 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 336278.8203 86156.1478 36958.9114 10160.3560 -61.2477 814315.4240 0.0000 25782.3421 0.0000 1309590.7539 0.0000 1309590.7539 1309590.7539 0.0000 MINIMIZER SLOWLY MOVING 55 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 336158.5226 86169.5287 37072.8222 10099.8221 -61.2919 808937.2794 0.0000 25781.5135 0.0000 1304158.1967 0.0000 1304158.1967 1304158.1967 0.0000 MINIMIZER SLOWLY MOVING 40 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 336150.3275 86094.8738 36697.3706 10068.2828 -61.0090 806647.3049 0.0000 25781.1803 0.0000 1301378.3309 0.0000 1301378.3309 1301378.3309 0.0000 MINIMIZER SLOWLY MOVING 33 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 336358.6015 86010.4209 36717.2448 10012.6906 -61.1406 802958.7664 0.0000 25781.4977 0.0000 1297778.0812 0.0000 1297778.0812 1297778.0812 0.0000 MINIMIZER SLOWLY MOVING 15 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 336074.4047 85991.0216 36613.5932 9987.6277 -61.1146 801858.8094 0.0000 25781.2417 0.0000 1296245.5837 0.0000 1296245.5837 1296245.5837 0.0000 MINIMIZER SLOWLY MOVING 8 ATOMS WITH BAD CONTACTS DOWNHILL 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 336074.3876 85935.1674 36548.9037 9987.1809 -61.0977 800779.8283 0.0000 25781.0729 0.0000 1295045.4430 0.0000 1295045.4430 1295045.4430 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 335996.1100 85943.8295 36545.9770 9986.4996 -61.1071 800803.8852 0.0000 25780.4036 0.0000 1294995.5977 0.0000 1294995.5977 1294995.5977 0.0000 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 336005.7218 85922.0663 36553.9748 9987.6336 -61.0932 800348.7547 0.0000 25780.4188 0.0000 1294537.4769 0.0000 1294537.4769 1294537.4769 0.0000 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 336053.6868 85936.0714 36555.7704 9973.7556 -61.1117 800276.0688 0.0000 25779.6365 0.0000 1294513.8778 0.0000 1294513.8778 1294513.8778 0.0000 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 336074.6528 85915.8258 36564.1344 9975.1050 -61.1008 799710.2301 0.0000 25779.7484 0.0000 1293958.5958 0.0000 1293958.5958 1293958.5958 0.0000 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 335994.0021 85923.6346 36573.8264 9974.4855 -61.1133 799767.8611 0.0000 25779.1597 0.0000 1293951.8562 0.0000 1293951.8562 1293951.8562 0.0000 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 335993.2358 85899.4140 36502.4722 9975.7559 -61.1445 799015.8592 0.0000 25779.4452 0.0000 1293105.0377 0.0000 1293105.0377 1293105.0377 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 335909.2230 85905.6976 36523.8941 9975.3689 -61.1537 798767.8806 0.0000 25778.8233 0.0000 1292799.7337 0.0000 1292799.7337 1292799.7337 0.0000 MINIMIZER SLOWLY MOVING 1 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 335909.8063 85905.4878 36523.8361 9975.3689 -61.1445 798553.7514 0.0000 25778.8233 0.0000 1292585.9293 0.0000 1292585.9293 1292585.9293 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.98853e+09 TO 5.98853e+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 335877.6308 85681.2084 31273.5353 8979.3130 -61.6790 644912.8080 0.0000 25778.2156 0.0000 1132441.0322 0.0000 1132441.0322 1132441.0322 0.0000 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 338154.3192 87051.3998 34042.8820 9316.6474 -62.4295 590219.5750 0.0000 25777.5393 0.0000 1084499.9333 0.0000 1084499.9333 1084499.9333 0.0000 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 342582.1153 89985.3362 43616.8558 10593.3155 -63.3406 621425.5712 0.0000 25776.6980 0.0000 1133916.5514 0.0000 1133916.5514 1133916.5514 0.0000 LINE MINIMIZER BRACKET: DX 4.18942e-05 4.18942e-05 DU -47941.1 49416.6 DUDX -2.32017e+09 -4.58142e+07 2.47355e+09 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 338502.6680 87277.4101 34669.7675 9394.8397 -62.5152 589236.9066 0.0000 25777.4581 0.0000 1084796.5347 0.0000 1084796.5347 1084796.5347 0.0000 LINE MINIMIZER BRACKET: DX 4.18942e-05 4.18942e-06 DU -47941.1 296.601 DUDX -2.32017e+09 -4.58142e+07 1.91458e+08 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 338221.0569 87094.5272 34156.6595 9331.0960 -62.4462 589962.2246 0.0000 25777.5234 0.0000 1084480.6415 0.0000 1084480.6415 1084480.6415 0.0000 LINE MINIMIZER BRACKET: DX 8.22965e-07 3.36646e-06 DU -19.2918 315.893 DUDX -4.58142e+07 -961456 1.91458e+08 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.0128e+10 TO 1.0128e+07 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 337345.0356 86668.1192 30613.7659 8858.1232 -62.4449 562474.8404 0.0000 25778.1285 0.0000 1051675.5680 0.0000 1051675.5680 1051675.5680 0.0000 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 336413.5010 86399.2977 29243.0814 8626.1025 -62.4591 545617.8191 0.0000 25778.8212 0.0000 1032016.1639 0.0000 1032016.1639 1032016.1639 0.0000 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 335483.4706 86155.7571 28503.9326 8511.1939 -62.4837 535991.9865 0.0000 25779.6007 0.0000 1020363.4577 0.0000 1020363.4577 1020363.4577 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.52917e+09 TO 2.52917e+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 333637.9417 85808.5146 27276.8989 8322.6223 -62.5656 521634.1637 0.0000 25780.5870 0.0000 1002398.1626 0.0000 1002398.1626 1002398.1626 0.0000 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 331830.2519 85485.9343 26410.2521 8165.7908 -62.6528 510245.6989 0.0000 25781.5939 0.0000 987856.8691 0.0000 987856.8691 987856.8691 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.50999e+09 TO 1.50999e+06 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 325583.8679 84612.9217 24979.6260 7813.2459 -62.9243 484102.1908 0.0000 25782.6166 0.0000 952811.5447 0.0000 952811.5447 952811.5447 0.0000 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 319656.4325 83945.8231 24406.0163 7605.5943 -63.1762 463628.7112 0.0000 25783.7316 0.0000 924963.1328 0.0000 924963.1328 924963.1328 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.0779e+09 TO 1.0779e+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 313577.3465 83370.6870 22354.9712 7354.4573 -63.4074 443849.4562 0.0000 25782.9074 0.0000 896226.4182 0.0000 896226.4182 896226.4182 0.0000 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 307736.9538 82938.6046 22684.9426 7324.9967 -63.6336 428254.7026 0.0000 25782.3183 0.0000 874658.8850 0.0000 874658.8850 874658.8850 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 9.95909e+08 TO 995909 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 303928.4535 82539.7931 20274.2441 7125.9749 -63.7229 417663.9281 0.0000 25782.4775 0.0000 857251.1483 0.0000 857251.1483 857251.1483 0.0000 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 300142.3854 82176.2954 20461.8729 7067.8934 -63.7985 410134.8258 0.0000 25782.6760 0.0000 845702.1504 0.0000 845702.1504 845702.1504 0.0000 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 296410.5072 81905.4083 21784.1995 7083.5447 -63.8608 405790.0671 0.0000 25782.9269 0.0000 838692.7929 0.0000 838692.7929 838692.7929 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.37021e+09 TO 1.37021e+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 295162.5375 81814.7245 20604.1495 7015.3557 -63.8885 399610.9088 0.0000 25782.5817 0.0000 829926.3692 0.0000 829926.3692 829926.3692 0.0000 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 293923.9269 81730.1060 19931.9373 6970.7238 -63.9178 395541.7537 0.0000 25782.2323 0.0000 823816.7620 0.0000 823816.7620 823816.7620 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.4873e+08 TO 648730 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 288202.4677 81442.6503 18357.1934 6889.4962 -64.1846 383242.4826 0.0000 25781.3603 0.0000 803851.4658 0.0000 803851.4658 803851.4658 0.0000 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 282693.1780 81259.6523 18330.6238 6908.2535 -64.4400 373347.3722 0.0000 25780.4576 0.0000 788255.0974 0.0000 788255.0974 788255.0974 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.36567e+08 TO 636567 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 279608.2336 81058.8642 17580.3184 6791.7619 -64.4977 366350.5776 0.0000 25781.0310 0.0000 777106.2890 0.0000 777106.2890 777106.2890 0.0000 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 276569.2321 80879.4974 18322.6734 6753.3176 -64.5570 361216.9229 0.0000 25781.6404 0.0000 769458.7268 0.0000 769458.7268 769458.7268 0.0000 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 273580.6739 80734.7672 19861.5410 6776.5576 -64.6171 357881.5693 0.0000 25782.2879 0.0000 764552.7796 0.0000 764552.7796 764552.7796 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.0604e+08 TO 806040 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 272435.2939 80674.8140 18421.0361 6719.6186 -64.6719 354058.6926 0.0000 25781.6446 0.0000 758026.4278 0.0000 758026.4278 758026.4278 0.0000 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 271289.6037 80615.9256 17413.1211 6691.5881 -64.7266 351342.6322 0.0000 25780.9920 0.0000 753069.1359 0.0000 753069.1359 753069.1359 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.35058e+08 TO 435058 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 264993.3873 80404.3901 16496.0900 6665.9927 -64.9375 340903.3747 0.0000 25779.7572 0.0000 735178.0544 0.0000 735178.0544 735178.0544 0.0000 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 259010.0653 80295.1327 17921.7126 6754.2639 -65.1364 332862.4834 0.0000 25778.5590 0.0000 722557.0805 0.0000 722557.0805 722557.0805 0.0000 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 253354.9705 80302.8641 20692.6096 6933.7619 -65.3239 327846.9156 0.0000 25777.4374 0.0000 714843.2351 0.0000 714843.2351 714843.2351 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.42607e+09 TO 1.42607e+06 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 252837.9680 80216.0952 18304.0510 6779.2904 -65.2776 322930.6199 0.0000 25777.6233 0.0000 706780.3701 0.0000 706780.3701 706780.3701 0.0000 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 252311.6946 80134.1347 16784.8678 6676.7074 -65.2430 320399.1303 0.0000 25777.7561 0.0000 702019.0478 0.0000 702019.0478 702019.0478 0.0000 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 251773.6076 80060.0490 16110.9261 6620.5272 -65.2161 319217.7450 0.0000 25777.8411 0.0000 699495.4800 0.0000 699495.4800 699495.4800 0.0000 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 251222.8922 79994.6072 16267.7043 6603.0171 -65.1947 319372.1249 0.0000 25777.8807 0.0000 699173.0316 0.0000 699173.0316 699173.0316 0.0000 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 250660.5013 79939.6768 16999.1992 6607.8320 -65.1773 321585.7848 0.0000 25777.8786 0.0000 701505.6954 0.0000 701505.6954 701505.6954 0.0000 LINE MINIMIZER BRACKET: DX 7.45355e-06 7.45355e-06 DU -322.448 2332.66 DUDX -1.96768e+08 1.17884e+08 5.44875e+08 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 251425.7695 80017.5103 16121.5878 6605.7309 -65.2020 319134.4276 0.0000 25777.8713 0.0000 699017.6954 0.0000 699017.6954 699017.6954 0.0000 LINE MINIMIZER BRACKET: DX 4.72726e-06 2.72628e-06 DU -477.785 155.336 DUDX -1.96768e+08 -2.57731e+06 1.17884e+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 251405.5551 80015.1631 16132.0757 6605.2967 -65.2012 319147.8257 0.0000 25777.8724 0.0000 699018.5876 0.0000 699018.5876 699018.5876 0.0000 LINE MINIMIZER BRACKET: DX 4.72726e-06 2.72628e-07 DU -477.785 0.892248 DUDX -1.96768e+08 -2.57731e+06 9.13427e+06 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 251421.3181 80016.9922 16123.8133 6605.6318 -65.2018 319137.1928 0.0000 25777.8715 0.0000 699017.6178 0.0000 699017.6178 699017.6178 0.0000 LINE MINIMIZER BRACKET: DX 6.00546e-08 2.12574e-07 DU -0.0775319 0.96978 DUDX -2.57731e+06 -3353.12 9.13427e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.18955e+08 TO 618955 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 250641.3051 79972.1144 15833.2055 6593.4758 -65.2427 316696.8155 0.0000 25777.8530 0.0000 695449.5265 0.0000 695449.5265 695449.5265 0.0000 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 249866.3143 79931.3577 15644.1508 6586.7423 -65.2852 315165.2024 0.0000 25777.8310 0.0000 692906.3133 0.0000 692906.3133 692906.3133 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.10285e+08 TO 310285 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 245496.8139 79769.0200 15202.6585 6533.6467 -65.4772 308791.3046 0.0000 25778.4082 0.0000 681506.3747 0.0000 681506.3747 681506.3747 0.0000 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 241268.0762 79675.0176 15823.4125 6536.7816 -65.6718 303247.3268 0.0000 25779.0363 0.0000 672263.9792 0.0000 672263.9792 672263.9792 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.40246e+08 TO 340246 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 239425.4968 79574.6249 15048.4979 6492.9088 -65.7171 300327.7353 0.0000 25778.6475 0.0000 666582.1940 0.0000 666582.1940 666582.1940 0.0000 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 237579.9830 79487.5699 15384.2272 6506.9427 -65.7635 297938.3932 0.0000 25778.2381 0.0000 662609.5906 0.0000 662609.5906 662609.5906 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.75036e+08 TO 275036 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 234528.2468 79409.3026 14692.8391 6466.0515 -65.8359 293573.4386 0.0000 25777.6865 0.0000 654381.7292 0.0000 654381.7292 654381.7292 0.0000 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 231519.4050 79350.1470 15286.2843 6492.0683 -65.9094 289763.3385 0.0000 25777.0680 0.0000 648122.4016 0.0000 648122.4016 648122.4016 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.82663e+08 TO 282663 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 228335.8067 79246.8973 14711.0336 6442.6824 -65.9530 285150.1539 0.0000 25776.9963 0.0000 639597.6172 0.0000 639597.6172 639597.6172 0.0000 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 225163.7773 79168.0422 16530.3692 6525.6388 -65.9954 281605.4176 0.0000 25776.9746 0.0000 634704.2243 0.0000 634704.2243 634704.2243 0.0000 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 222028.8599 79185.4680 18707.6183 6651.9437 -66.0344 279317.1457 0.0000 25776.9944 0.0000 631601.9955 0.0000 631601.9955 631601.9955 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.42545e+08 TO 442545 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 220025.8811 78973.2908 15779.4736 6432.2990 -66.0487 274583.5685 0.0000 25775.7332 0.0000 621504.1974 0.0000 621504.1974 621504.1974 0.0000 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 217935.0092 78810.0468 15091.5690 6387.3148 -66.0639 272659.8903 0.0000 25774.5142 0.0000 616592.2806 0.0000 616592.2806 616592.2806 0.0000 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 215765.2344 78688.8522 16712.8400 6481.7349 -66.0812 273224.3449 0.0000 25773.3475 0.0000 616580.2728 0.0000 616580.2728 616580.2728 0.0000 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 213552.1687 78636.0577 19709.8648 6667.8076 -66.1015 276725.9309 0.0000 25772.2832 0.0000 620998.0114 0.0000 620998.0114 620998.0114 0.0000 LINE MINIMIZER BRACKET: DX 3.07822e-05 3.07822e-05 DU -12.0078 4417.74 DUDX -7.91682e+07 7.43153e+07 2.13407e+08 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 216852.6013 78743.0898 15650.3245 6419.5748 -66.0722 272620.8835 0.0000 25773.9178 0.0000 615994.3195 0.0000 615994.3195 615994.3195 0.0000 LINE MINIMIZER BRACKET: DX 1.54715e-05 1.53107e-05 DU -597.961 585.953 DUDX -7.91682e+07 1.1397e+06 7.43153e+07 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 216961.6588 78749.3019 15568.5170 6414.8535 -66.0714 272596.3284 0.0000 25773.9769 0.0000 615998.5652 0.0000 615998.5652 615998.5652 0.0000 LINE MINIMIZER BRACKET: DX 1.54715e-06 1.53107e-05 DU -4.24567 585.953 DUDX -6.64125e+06 1.1397e+06 7.43153e+07 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 216868.6128 78743.9938 15637.9903 6418.8625 -66.0721 272616.8759 0.0000 25773.9265 0.0000 615994.1898 0.0000 615994.1898 615994.1898 0.0000 LINE MINIMIZER BRACKET: DX 1.32015e-06 2.26999e-07 DU -4.37534 0.129667 DUDX -6.64125e+06 3027.75 1.1397e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.80068e+08 TO 380068 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 213247.1704 78650.4800 15365.4277 6358.0233 -66.1511 267126.8613 0.0000 25773.5135 0.0000 606455.3251 0.0000 606455.3251 606455.3251 0.0000 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 209762.8305 78616.4576 16727.7526 6420.8343 -66.2357 263257.9281 0.0000 25773.1054 0.0000 600492.6727 0.0000 600492.6727 600492.6727 0.0000 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 206433.6893 78674.3230 18604.6542 6544.9058 -66.3271 260878.4300 0.0000 25772.7146 0.0000 596842.3899 0.0000 596842.3899 596842.3899 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.67632e+08 TO 467632 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 205486.7193 78587.3059 16186.1810 6412.4577 -66.3048 257218.3569 0.0000 25772.1431 0.0000 589596.8590 0.0000 589596.8590 589596.8590 0.0000 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 204531.8826 78527.5628 14645.9388 6347.7747 -66.2847 254959.7512 0.0000 25771.5956 0.0000 584718.2210 0.0000 584718.2210 584718.2210 0.0000 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 203566.1847 78497.2583 14046.1360 6343.2754 -66.2675 253922.7250 0.0000 25771.0687 0.0000 582080.3808 0.0000 582080.3808 582080.3808 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.93525 LDB: ============== END OF LOAD BALANCING =============== 3.93528 LDB: =============== DONE WITH MIGRATION ================ 3.93538 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 0.0378325 s/step 0.437876 days/ns 81.8906 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 202593.1677 78498.6438 14186.2588 6383.3926 -66.2539 254257.6816 0.0000 25770.5582 0.0000 581623.4488 0.0000 581623.4488 581623.4488 0.0000 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 201621.6886 78533.1094 14865.1143 6456.9293 -66.2447 256562.8369 0.0000 25770.0855 0.0000 583743.5194 0.0000 583743.5194 583743.5194 0.0000 LINE MINIMIZER BRACKET: DX 1.8236e-05 1.8236e-05 DU -456.932 2120.07 DUDX -8.60222e+07 3.92478e+07 2.03994e+08 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 202890.4371 78494.8029 14076.5552 6367.1488 -66.2576 253985.7646 0.0000 25770.7102 0.0000 581519.1612 0.0000 581519.1612 581519.1612 0.0000 LINE MINIMIZER BRACKET: DX 1.26709e-05 5.56511e-06 DU -561.22 104.288 DUDX -8.60222e+07 -1.30162e+06 3.92478e+07 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 202860.7136 78495.0506 14085.0774 6368.6255 -66.2572 254005.6258 0.0000 25770.6948 0.0000 581519.5306 0.0000 581519.5306 581519.5306 0.0000 LINE MINIMIZER BRACKET: DX 1.26709e-05 5.56511e-07 DU -561.22 0.369373 DUDX -8.60222e+07 -1.30162e+06 2.63312e+06 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 202880.5946 78494.8816 14079.3148 6367.6341 -66.2575 253992.1683 0.0000 25770.7052 0.0000 581519.0411 0.0000 581519.0411 581519.0411 0.0000 LINE MINIMIZER BRACKET: DX 1.84284e-07 3.72227e-07 DU -0.12008 0.489454 DUDX -1.30162e+06 -1286.72 2.63312e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.79753e+08 TO 279753 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 200774.2291 78551.4568 13966.9635 6345.7015 -66.3070 250891.5502 0.0000 25770.6438 0.0000 576234.2378 0.0000 576234.2378 576234.2378 0.0000 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 198720.3326 78643.0396 14297.9842 6363.6984 -66.3586 248826.6722 0.0000 25770.6255 0.0000 572555.9940 0.0000 572555.9940 572555.9940 0.0000 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 196721.2648 78771.0333 15024.3199 6418.7370 -66.4117 247645.7428 0.0000 25770.6485 0.0000 570285.3345 0.0000 570285.3345 570285.3345 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.10624e+08 TO 310624 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 196073.5042 78719.9673 14281.5204 6369.0909 -66.4220 244873.7589 0.0000 25769.9980 0.0000 566021.4176 0.0000 566021.4176 566021.4176 0.0000 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 195436.7213 78680.7987 13871.7690 6349.6395 -66.4425 243105.5321 0.0000 25769.3377 0.0000 563147.3558 0.0000 563147.3558 563147.3558 0.0000 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 194809.2034 78656.7044 13753.6114 6353.8357 -66.4718 242065.4456 0.0000 25768.6750 0.0000 561341.0036 0.0000 561341.0036 561341.0036 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.68862e+08 TO 168862 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 192926.8226 78618.7942 13484.2354 6331.6229 -66.5191 240049.4655 0.0000 25768.8716 0.0000 557113.2931 0.0000 557113.2931 557113.2931 0.0000 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 191086.6344 78593.5018 13558.2035 6342.3886 -66.5628 238698.5616 0.0000 25769.0963 0.0000 553981.8233 0.0000 553981.8233 553981.8233 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.4139e+08 TO 141390 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 188568.9357 78532.0325 13416.5096 6323.8715 -66.6044 235931.7669 0.0000 25768.2496 0.0000 548474.7615 0.0000 548474.7615 548474.7615 0.0000 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 186124.0769 78489.6706 14080.1339 6378.8700 -66.6477 234318.1351 0.0000 25767.4420 0.0000 545091.6808 0.0000 545091.6808 545091.6808 0.0000 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 183759.0482 78492.7098 15045.2190 6470.7413 -66.6930 235497.8165 0.0000 25766.6522 0.0000 544965.4940 0.0000 544965.4940 544965.4940 0.0000 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 181483.1778 78549.6481 16181.7444 6594.0419 -66.7401 246801.4020 0.0000 25765.8827 0.0000 555309.1568 0.0000 555309.1568 555309.1568 0.0000 LINE MINIMIZER BRACKET: DX 5.1731e-05 5.1731e-05 DU -126.187 10343.7 DUDX -4.24657e+07 5.56591e+07 4.36388e+08 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 184881.3941 78484.7111 14558.9656 6422.7823 -66.6711 234362.1326 0.0000 25767.0278 0.0000 544410.3425 0.0000 544410.3425 544410.3425 0.0000 LINE MINIMIZER BRACKET: DX 2.69515e-05 2.47795e-05 DU -681.338 555.152 DUDX -4.24657e+07 -4.8839e+06 5.56591e+07 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 184768.2704 78484.9549 14605.8493 6427.2612 -66.6733 234417.2315 0.0000 25766.9901 0.0000 544403.8841 0.0000 544403.8841 544403.8841 0.0000 LINE MINIMIZER BRACKET: DX 2.47795e-06 2.23016e-05 DU -6.45839 561.61 DUDX -4.8839e+06 -286640 5.56591e+07 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 184666.6254 78485.2785 14648.3991 6431.3534 -66.6752 234476.1277 0.0000 25766.9561 0.0000 544408.0650 0.0000 544408.0650 544408.0650 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.65616 LDB: ============== END OF LOAD BALANCING =============== 4.65621 LDB: =============== DONE WITH MIGRATION ================ 4.65627 LINE MINIMIZER BRACKET: DX 2.47795e-06 2.23016e-06 DU -6.45839 4.18094 DUDX -4.8839e+06 -286640 4.07313e+06 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 184758.0988 78484.9828 14610.0893 6427.6678 -66.6735 234422.7157 0.0000 25766.9867 0.0000 544403.8676 0.0000 544403.8676 544403.8676 0.0000 LINE MINIMIZER BRACKET: DX 2.23016e-07 2.00714e-06 DU -0.0164416 4.19738 DUDX -286640 139461 4.07313e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.00949e+08 TO 700949 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 183988.4457 78499.7560 14344.7842 6401.0812 -66.6811 231834.2563 0.0000 25766.5887 0.0000 540768.2310 0.0000 540768.2310 540768.2310 0.0000 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 183248.0708 78524.0209 14125.8153 6379.9754 -66.6910 230663.5204 0.0000 25766.2190 0.0000 538640.9307 0.0000 538640.9307 538640.9307 0.0000 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 182536.9897 78557.7111 13958.4552 6364.4068 -66.7027 230094.7011 0.0000 25765.8813 0.0000 537211.4424 0.0000 537211.4424 537211.4424 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.67322e+08 TO 167322 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 181395.5312 78521.0034 13549.3090 6331.5164 -66.7752 228402.8603 0.0000 25765.2194 0.0000 533898.6644 0.0000 533898.6644 533898.6644 0.0000 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 180264.1527 78489.4185 13702.5196 6337.8304 -66.8484 227340.3240 0.0000 25764.5891 0.0000 531831.9859 0.0000 531831.9859 531831.9859 0.0000 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 179143.6637 78469.0211 14166.0684 6373.3681 -66.9230 227008.1731 0.0000 25763.9953 0.0000 530857.3667 0.0000 530857.3667 530857.3667 0.0000 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 178035.8693 78463.2215 14839.7587 6432.8201 -66.9996 228220.1819 0.0000 25763.4384 0.0000 531688.2903 0.0000 531688.2903 531688.2903 0.0000 LINE MINIMIZER BRACKET: DX 2.62144e-05 2.62144e-05 DU -974.619 830.924 DUDX -5.95459e+07 -1.09907e+07 8.98352e+07 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 179000.2936 78467.4120 14242.9571 6379.8051 -66.9327 227047.0252 0.0000 25763.9216 0.0000 530834.4818 0.0000 530834.4818 530834.4818 0.0000 LINE MINIMIZER BRACKET: DX 3.37467e-06 2.28397e-05 DU -22.8849 853.808 DUDX -1.09907e+07 -2.43436e+06 8.98352e+07 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 178903.3821 78466.4647 14296.8501 6384.3802 -66.9393 227088.0146 0.0000 25763.8722 0.0000 530836.0246 0.0000 530836.0246 530836.0246 0.0000 LINE MINIMIZER BRACKET: DX 3.37467e-06 2.28397e-06 DU -22.8849 1.54274 DUDX -1.09907e+07 -2.43436e+06 3.85807e+06 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 178962.3508 78467.0275 14263.8768 6381.5750 -66.9353 227061.5813 0.0000 25763.9022 0.0000 530833.3784 0.0000 530833.3784 530833.3784 0.0000 LINE MINIMIZER BRACKET: DX 8.93944e-07 1.39003e-06 DU -1.10345 2.64619 DUDX -2.43436e+06 -23530.8 3.85807e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.89412e+08 TO 289412 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 176433.2412 78447.8610 13935.6717 6357.0743 -67.0132 224075.6089 0.0000 25762.4097 0.0000 524944.8536 0.0000 524944.8536 524944.8536 0.0000 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 174000.4726 78461.7205 14032.1109 6373.2906 -67.0875 222197.2461 0.0000 25760.9251 0.0000 520758.6783 0.0000 520758.6783 520758.6783 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.76174e+08 TO 176174 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 173081.6240 78450.2708 13456.0294 6313.0694 -67.0880 220270.1182 0.0000 25761.2456 0.0000 517265.2693 0.0000 517265.2693 517265.2693 0.0000 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 172190.6214 78449.1360 13121.6174 6276.2611 -67.0896 219025.0911 0.0000 25761.5389 0.0000 514757.1763 0.0000 514757.1763 514757.1763 0.0000 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 171325.3934 78456.7980 13103.1077 6266.6874 -67.0921 218356.3324 0.0000 25761.8106 0.0000 513203.0375 0.0000 513203.0375 513203.0375 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.27621e+08 TO 127621 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 170231.6798 78483.5772 12858.2988 6261.2148 -67.1300 217060.7193 0.0000 25760.9870 0.0000 510589.3469 0.0000 510589.3469 510589.3469 0.0000 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 169162.6074 78513.9992 12994.5425 6305.8358 -67.1702 216272.2341 0.0000 25760.1630 0.0000 508942.2118 0.0000 508942.2118 508942.2118 0.0000 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 168117.7381 78553.5500 13386.1107 6366.9764 -67.2126 215953.5953 0.0000 25759.3454 0.0000 508070.1033 0.0000 508070.1033 508070.1033 0.0000 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 167097.0835 78606.4357 13958.2269 6432.8847 -67.2571 216265.3855 0.0000 25758.5262 0.0000 508051.2854 0.0000 508051.2854 508051.2854 0.0000 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 166101.0972 78674.8957 14688.9259 6502.4152 -67.3038 217732.9710 0.0000 25757.7065 0.0000 509390.7078 0.0000 509390.7078 509390.7078 0.0000 LINE MINIMIZER BRACKET: DX 2.67922e-05 2.67922e-05 DU -18.8179 1339.42 DUDX -1.81204e+07 1.95439e+07 8.89847e+07 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 167586.6652 78579.0628 13661.8372 6400.6552 -67.2354 216015.5254 0.0000 25758.9217 0.0000 507935.4320 0.0000 507935.4320 507935.4320 0.0000 LINE MINIMIZER BRACKET: DX 1.38608e-05 1.29314e-05 DU -134.671 115.853 DUDX -1.81204e+07 -758638 1.95439e+07 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 167537.4507 78581.6407 13689.8145 6403.8436 -67.2375 216031.2244 0.0000 25758.8822 0.0000 507935.6185 0.0000 507935.6185 507935.6185 0.0000 LINE MINIMIZER BRACKET: DX 1.38608e-05 1.29314e-06 DU -134.671 0.186551 DUDX -1.81204e+07 -758638 1.05372e+06 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 167565.9826 78580.1416 13673.5451 6401.9937 -67.2363 216021.8931 0.0000 25758.9051 0.0000 507935.2251 0.0000 507935.2251 507935.2251 0.0000 LINE MINIMIZER BRACKET: DX 5.43263e-07 7.49877e-07 DU -0.206903 0.393454 DUDX -758638 -2099.92 1.05372e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.40361e+08 TO 240361 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 165001.9054 78552.7998 13240.0541 6357.5851 -67.2619 212723.4668 0.0000 25756.7578 0.0000 501565.3072 0.0000 501565.3072 501565.3072 0.0000 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 162539.9503 78581.5283 13962.7479 6389.3559 -67.2885 210226.8886 0.0000 25754.5662 0.0000 497387.7487 0.0000 497387.7487 497387.7487 0.0000 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 160183.7805 78655.9415 16173.8073 6507.8518 -67.3150 208332.0089 0.0000 25752.3320 0.0000 495538.4070 0.0000 495538.4070 495538.4070 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.09262e+09 TO 1.09262e+06 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 160048.5745 78568.2953 13925.3508 6382.9288 -67.2996 208009.0654 0.0000 25752.5059 0.0000 492619.4209 0.0000 492619.4209 492619.4209 0.0000 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 159907.5978 78491.9462 13508.1601 6353.0223 -67.2852 207842.1450 0.0000 25752.6531 0.0000 491788.2394 0.0000 491788.2394 491788.2394 0.0000 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 159766.2110 78439.7985 13362.9267 6338.7764 -67.2715 207876.8472 0.0000 25752.7733 0.0000 491470.0615 0.0000 491470.0615 491470.0615 0.0000 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 159631.1437 78408.3832 13311.0206 6330.1370 -67.2587 208200.8700 0.0000 25752.8604 0.0000 491567.1562 0.0000 491567.1562 491567.1562 0.0000 LINE MINIMIZER BRACKET: DX 4.96994e-06 4.96994e-06 DU -318.178 97.0947 DUDX -1.05586e+08 -2.39709e+07 6.72211e+07 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 159728.0819 78429.3038 13341.7257 6335.9853 -67.2679 207932.1006 0.0000 25752.8005 0.0000 491452.7299 0.0000 491452.7299 491452.7299 0.0000 LINE MINIMIZER BRACKET: DX 1.36913e-06 3.60081e-06 DU -17.3316 114.426 DUDX -2.39709e+07 -1.15304e+06 6.72211e+07 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 159718.1519 78426.7915 13337.1123 6335.3090 -67.2670 207950.5264 0.0000 25752.8071 0.0000 491453.4312 0.0000 491453.4312 491453.4312 0.0000 LINE MINIMIZER BRACKET: DX 1.36913e-06 3.60081e-07 DU -17.3316 0.701363 DUDX -2.39709e+07 -1.15304e+06 5.0665e+06 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 159726.2324 78428.8291 13340.8392 6335.8578 -67.2678 207935.3987 0.0000 25752.8017 0.0000 491452.6910 0.0000 491452.6910 491452.6910 0.0000 LINE MINIMIZER BRACKET: DX 6.69478e-08 2.93133e-07 DU -0.0388281 0.740191 DUDX -1.15304e+06 -4716.81 5.0665e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.59317e+08 TO 159317 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 158516.7311 78417.0941 12857.2750 6283.9839 -67.3023 205869.5914 0.0000 25753.0085 0.0000 487630.3817 0.0000 487630.3817 487630.3817 0.0000 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 157354.1753 78432.4619 13070.5427 6272.9325 -67.3375 204766.0910 0.0000 25753.1538 0.0000 485582.0197 0.0000 485582.0197 485582.0197 0.0000 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 156240.6032 78480.9156 13744.7321 6292.0040 -67.3737 204570.6130 0.0000 25753.2322 0.0000 485014.7264 0.0000 485014.7264 485014.7264 0.0000 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 155179.4129 78564.8994 14739.5399 6336.3820 -67.4107 205522.3698 0.0000 25753.2310 0.0000 486028.4243 0.0000 486028.4243 486028.4243 0.0000 LINE MINIMIZER BRACKET: DX 3.19347e-05 3.19347e-05 DU -567.293 1013.7 DUDX -4.04594e+07 5.43717e+06 6.0777e+07 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 156368.4521 78473.4190 13647.1517 6288.3989 -67.3694 204541.6421 0.0000 25753.2270 0.0000 485004.9214 0.0000 485004.9214 485004.9214 0.0000 LINE MINIMIZER BRACKET: DX 2.81928e-05 3.74192e-06 DU -577.098 9.805 DUDX -4.04594e+07 -177474 5.43717e+06 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 156355.6351 78474.1466 13656.7093 6288.7437 -67.3698 204543.8665 0.0000 25753.2276 0.0000 485004.9590 0.0000 485004.9590 485004.9590 0.0000 LINE MINIMIZER BRACKET: DX 2.81928e-05 3.74192e-07 DU -577.098 0.0376627 DUDX -4.04594e+07 -177474 378958 LINE MINIMIZER REDUCING GRADIENT FROM 1.664e+08 TO 166400 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 154319.8585 78417.2683 13054.4520 6237.1486 -67.3999 202509.4033 0.0000 25752.3289 0.0000 480223.0597 0.0000 480223.0597 480223.0597 0.0000 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 152370.8338 78393.0481 13047.6975 6220.4898 -67.4281 200936.9526 0.0000 25751.4645 0.0000 476653.0582 0.0000 476653.0582 476653.0582 0.0000 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 150511.1457 78393.4494 14082.6702 6293.1463 -67.4540 199837.6967 0.0000 25750.6364 0.0000 474801.2907 0.0000 474801.2907 474801.2907 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.77832e+08 TO 377832 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 150307.3261 78348.0751 13121.4265 6201.7083 -67.4266 198985.5053 0.0000 25750.4427 0.0000 472647.0575 0.0000 472647.0575 472647.0575 0.0000 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 150107.2882 78310.8562 12785.2118 6156.4806 -67.4034 198323.8686 0.0000 25750.1450 0.0000 471366.4470 0.0000 471366.4470 471366.4470 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.21614e+08 TO 121614 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 148353.2750 78267.2030 12037.1593 5973.4252 -67.4424 195992.9183 0.0000 25749.6806 0.0000 466306.2190 0.0000 466306.2190 466306.2190 0.0000 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 146634.8905 78231.3434 12371.8686 6035.3536 -67.4671 194939.9354 0.0000 25749.2225 0.0000 463895.1470 0.0000 463895.1470 463895.1470 0.0000 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 144960.8242 78219.4001 13612.0756 6166.1417 -67.4765 195434.6372 0.0000 25748.7711 0.0000 464074.3735 0.0000 464074.3735 464074.3735 0.0000 LINE MINIMIZER BRACKET: DX 5.57743e-05 5.57743e-05 DU -2411.07 179.227 DUDX -6.67761e+07 -2.06238e+07 3.00308e+07 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 145904.5188 78221.3216 12818.6132 6088.0663 -67.4729 194919.7790 0.0000 25749.0268 0.0000 463633.8527 0.0000 463633.8527 463633.8527 0.0000 LINE MINIMIZER BRACKET: DX 2.41277e-05 3.16465e-05 DU -261.294 440.521 DUDX -2.06238e+07 -784532 3.00308e+07 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 145809.3858 78220.4833 12888.0724 6095.4260 -67.4735 194940.8135 0.0000 25749.0013 0.0000 463635.7089 0.0000 463635.7089 463635.7089 0.0000 LINE MINIMIZER BRACKET: DX 2.41277e-05 3.16465e-06 DU -261.294 1.8562 DUDX -2.06238e+07 -784532 1.96572e+06 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 145877.2847 78221.0688 12838.2459 6090.1619 -67.4731 194925.1882 0.0000 25749.0195 0.0000 463633.4961 0.0000 463633.4961 463633.4961 0.0000 LINE MINIMIZER BRACKET: DX 9.0541e-07 2.25924e-06 DU -0.356569 2.21277 DUDX -784532 -2586.12 1.96572e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.08042e+08 TO 208042 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 144291.4050 78137.9556 12496.5174 6069.7127 -67.4839 193035.4485 0.0000 25747.9196 0.0000 459711.4749 0.0000 459711.4749 459711.4749 0.0000 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 142758.0579 78081.7685 12520.6925 6110.7481 -67.4894 191998.4023 0.0000 25746.8458 0.0000 457149.0257 0.0000 457149.0257 457149.0257 0.0000 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 141277.9111 78057.7452 12866.7243 6190.4959 -67.4928 191683.8236 0.0000 25745.7927 0.0000 455754.9999 0.0000 455754.9999 455754.9999 0.0000 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 139852.6325 78068.9373 13544.6015 6295.0827 -67.4978 192496.0290 0.0000 25744.7511 0.0000 455934.5363 0.0000 455934.5363 455934.5363 0.0000 LINE MINIMIZER BRACKET: DX 2.47072e-05 2.47072e-05 DU -1394.03 179.536 DUDX -8.06303e+07 -2.97901e+07 5.32995e+07 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 140698.2965 78057.9563 13093.1365 6229.4465 -67.4944 191832.0469 0.0000 25745.3747 0.0000 455588.7630 0.0000 455588.7630 455588.7630 0.0000 LINE MINIMIZER BRACKET: DX 9.93112e-06 1.4776e-05 DU -166.237 345.773 DUDX -2.97901e+07 -2.60421e+06 5.32995e+07 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 140612.8241 78058.4820 13131.7060 6235.5695 -67.4947 191871.9196 0.0000 25745.3126 0.0000 455588.3190 0.0000 455588.3190 455588.3190 0.0000 LINE MINIMIZER BRACKET: DX 1.4776e-06 1.32984e-05 DU -0.44406 346.217 DUDX -2.60421e+06 2.03133e+06 5.32995e+07 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 140650.0280 78058.2373 13114.7413 6232.8916 -67.4946 191853.9264 0.0000 25745.3396 0.0000 455587.6697 0.0000 455587.6697 455587.6697 0.0000 LINE MINIMIZER BRACKET: DX 8.34018e-07 6.43586e-07 DU -1.09327 0.649213 DUDX -2.60421e+06 -8461.01 2.03133e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.72923e+08 TO 372923 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 138985.1852 78006.4961 12735.6526 6101.3225 -67.5340 189548.7086 0.0000 25744.1783 0.0000 451054.0094 0.0000 451054.0094 451054.0094 0.0000 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 137387.2178 77993.9619 12843.0878 6092.5781 -67.5803 188026.6296 0.0000 25742.9431 0.0000 448018.8380 0.0000 448018.8380 448018.8380 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.95798e+08 TO 195798 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 136899.1758 77858.0094 12389.4983 6049.1948 -67.6538 186426.2426 0.0000 25743.3072 0.0000 445297.7742 0.0000 445297.7742 445297.7742 0.0000 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 136420.9982 77740.7142 12280.1314 6033.8220 -67.7312 185491.5227 0.0000 25743.6350 0.0000 443643.0923 0.0000 443643.0923 443643.0923 0.0000 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 135954.8091 77654.4054 12355.7072 6043.0516 -67.8119 185252.7452 0.0000 25743.9237 0.0000 442936.8303 0.0000 442936.8303 442936.8303 0.0000 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 135504.3480 77601.7631 12617.9706 6076.7519 -67.8953 185925.8747 0.0000 25744.1753 0.0000 443402.9884 0.0000 443402.9884 443402.9884 0.0000 LINE MINIMIZER BRACKET: DX 2.2963e-05 2.2963e-05 DU -706.262 466.158 DUDX -5.23281e+07 -7.67413e+06 5.20219e+07 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 135891.9933 77645.1693 12380.7665 6046.2526 -67.8232 185283.2754 0.0000 25743.9605 0.0000 442923.5944 0.0000 442923.5944 442923.5944 0.0000 LINE MINIMIZER BRACKET: DX 3.14968e-06 1.98134e-05 DU -13.2359 479.394 DUDX -7.67413e+06 -683833 5.20219e+07 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 135852.6344 77639.6867 12398.3232 6048.5008 -67.8303 185311.4273 0.0000 25743.9833 0.0000 442926.7254 0.0000 442926.7254 442926.7254 0.0000 LINE MINIMIZER BRACKET: DX 3.14968e-06 1.98134e-06 DU -13.2359 3.13104 DUDX -7.67413e+06 -683833 3.8648e+06 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 135886.0416 77644.3251 12383.3293 6046.5805 -67.8243 185287.0750 0.0000 25743.9640 0.0000 442923.4913 0.0000 442923.4913 442923.4913 0.0000 LINE MINIMIZER BRACKET: DX 2.99215e-07 1.68212e-06 DU -0.103055 3.23409 DUDX -683833 -4797.17 3.8648e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.46622e+08 TO 146622 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 134776.1638 77518.3985 11875.6466 6002.1080 -67.8323 183767.9685 0.0000 25743.8535 0.0000 439616.3065 0.0000 439616.3065 439616.3065 0.0000 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 133713.2413 77433.2591 11860.2682 6023.4112 -67.8444 183231.7319 0.0000 25743.7217 0.0000 437937.7890 0.0000 437937.7890 437937.7890 0.0000 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 132702.6746 77394.4710 12226.5789 6081.6804 -67.8605 183554.0669 0.0000 25743.5638 0.0000 437635.1752 0.0000 437635.1752 437635.1752 0.0000 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 131751.0468 77404.1415 12999.1605 6172.1725 -67.8804 184986.0091 0.0000 25743.3875 0.0000 438988.0375 0.0000 438988.0375 438988.0375 0.0000 LINE MINIMIZER BRACKET: DX 3.05559e-05 3.05559e-05 DU -302.614 1352.86 DUDX -3.24873e+07 1.40387e+07 7.98992e+07 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 132993.1564 77400.8282 12082.0647 6061.6198 -67.8554 183362.3170 0.0000 25743.6127 0.0000 437575.7434 0.0000 437575.7434 437575.7434 0.0000 LINE MINIMIZER BRACKET: DX 2.15976e-05 8.95831e-06 DU -362.046 59.4318 DUDX -3.24873e+07 -563121 1.40387e+07 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 132963.8856 77400.0035 12095.1125 6063.5169 -67.8559 183377.5982 0.0000 25743.6079 0.0000 437575.8686 0.0000 437575.8686 437575.8686 0.0000 LINE MINIMIZER BRACKET: DX 2.15976e-05 8.95831e-07 DU -362.046 0.125178 DUDX -3.24873e+07 -563121 844330 LINE MINIMIZER REDUCING GRADIENT FROM 2.03333e+08 TO 203333 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 131479.6185 77283.2796 11665.6675 5945.8598 -67.7457 181538.4552 0.0000 25743.1482 0.0000 433588.2831 0.0000 433588.2831 433588.2831 0.0000 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 130054.8623 77206.3427 12183.0785 5960.3482 -67.6342 180637.0273 0.0000 25742.6953 0.0000 431716.7201 0.0000 431716.7201 431716.7201 0.0000 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 128692.2707 77173.0606 13110.5855 6357.3974 -67.5223 180621.8231 0.0000 25742.2461 0.0000 431629.8612 0.0000 431629.8612 431629.8612 0.0000 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 127399.4678 77189.6028 14205.9327 6810.8971 -67.4100 181727.4544 0.0000 25741.8019 0.0000 433007.7467 0.0000 433007.7467 433007.7467 0.0000 LINE MINIMIZER BRACKET: DX 2.60008e-05 2.60008e-05 DU -86.8589 1377.89 DUDX -3.85371e+07 2.93208e+07 8.3521e+07 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 129295.8184 77182.4014 12672.6915 6098.8898 -67.5726 180511.0091 0.0000 25742.4481 0.0000 431435.6857 0.0000 431435.6857 431435.6857 0.0000 LINE MINIMIZER BRACKET: DX 1.43301e-05 1.16707e-05 DU -281.034 194.175 DUDX -3.85371e+07 1.10905e+06 2.93208e+07 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 129370.8493 77184.1758 12620.6903 6075.4672 -67.5787 180511.1275 0.0000 25742.4729 0.0000 431437.2043 0.0000 431437.2043 431437.2043 0.0000 LINE MINIMIZER BRACKET: DX 1.43301e-06 1.16707e-05 DU -1.51861 194.175 DUDX -3.23141e+06 1.10905e+06 2.93208e+07 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 129314.9838 77182.8422 12659.3517 6092.6587 -67.5741 180510.7655 0.0000 25742.4545 0.0000 431435.4822 0.0000 431435.4822 431435.4822 0.0000 LDB: ============= START OF LOAD BALANCING ============== 7.51264 LDB: ============== END OF LOAD BALANCING =============== 7.51266 LDB: =============== DONE WITH MIGRATION ================ 7.51273 LINE MINIMIZER BRACKET: DX 1.06661e-06 3.66399e-07 DU -1.72211 0.203505 DUDX -3.23141e+06 1455.8 1.10905e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.86489e+08 TO 586489 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 0.0357212 s/step 0.41344 days/ns 81.8906 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 128651.5418 77107.8266 12442.2537 5897.4440 -67.5178 179937.6527 0.0000 25742.1790 0.0000 429711.3800 0.0000 429711.3800 429711.3800 0.0000 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 128000.4163 77010.2936 12326.5446 5868.9511 -67.4631 179509.9465 0.0000 25741.8820 0.0000 428390.5710 0.0000 428390.5710 428390.5710 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.85654e+08 TO 185654 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 127375.9986 76946.7958 11280.4281 5801.1678 -67.4969 177043.5024 0.0000 25741.9659 0.0000 424122.3617 0.0000 424122.3617 424122.3617 0.0000 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 126753.7710 76901.7788 11111.0337 5805.7282 -67.5306 175562.9167 0.0000 25742.0719 0.0000 421809.7697 0.0000 421809.7697 421809.7697 0.0000 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 126134.8692 76885.4017 11519.1544 5853.1737 -67.5645 174883.2126 0.0000 25742.2049 0.0000 420950.4521 0.0000 420950.4521 420950.4521 0.0000 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 125524.1475 76903.5494 12311.4944 5938.2988 -67.5987 175023.7809 0.0000 25742.3472 0.0000 421376.0195 0.0000 421376.0195 421376.0195 0.0000 LINE MINIMIZER BRACKET: DX 2.9114e-05 2.9114e-05 DU -859.318 425.567 DUDX -5.22285e+07 -7.79951e+06 3.86377e+07 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 126027.8585 76886.0142 11630.8163 5865.0647 -67.5704 174845.5000 0.0000 25742.2293 0.0000 420929.9127 0.0000 420929.9127 420929.9127 0.0000 LINE MINIMIZER BRACKET: DX 5.06484e-06 2.40492e-05 DU -20.5395 446.107 DUDX -7.79951e+06 -293193 3.86377e+07 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 125977.1416 76886.6789 11687.6435 5871.1034 -67.5732 174836.3058 0.0000 25742.2411 0.0000 420933.5410 0.0000 420933.5410 420933.5410 0.0000 LINE MINIMIZER BRACKET: DX 5.06484e-06 2.40492e-06 DU -20.5395 3.62837 DUDX -7.79951e+06 -293193 3.31663e+06 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 126022.7839 76886.0699 11636.3891 5865.6570 -67.5707 174844.3257 0.0000 25742.2306 0.0000 420929.8855 0.0000 420929.8855 420929.8855 0.0000 LINE MINIMIZER BRACKET: DX 2.40492e-07 2.16442e-06 DU -0.0271978 3.65557 DUDX -293193 66220.2 3.31663e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.26665e+08 TO 126665 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 124753.7169 76772.0567 11133.9917 5743.3368 -67.5589 173338.4796 0.0000 25741.9185 0.0000 417415.9412 0.0000 417415.9412 417415.9412 0.0000 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 123519.5097 76701.0324 11631.5769 5740.6167 -67.5470 172729.2247 0.0000 25741.5750 0.0000 415995.9884 0.0000 415995.9884 415995.9884 0.0000 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 122327.0868 76686.8096 12630.7875 5818.9675 -67.5352 173428.1952 0.0000 25741.2002 0.0000 416565.5117 0.0000 416565.5117 416565.5117 0.0000 LINE MINIMIZER BRACKET: DX 3.95512e-05 3.95512e-05 DU -1419.95 569.523 DUDX -5.85541e+07 -1.33226e+07 4.78467e+07 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 123228.8176 76692.3334 11830.1324 5752.3375 -67.5442 172747.7839 0.0000 25741.4881 0.0000 415925.3488 0.0000 415925.3488 415925.3488 0.0000 LINE MINIMIZER BRACKET: DX 9.50363e-06 3.00475e-05 DU -70.6396 640.163 DUDX -1.33226e+07 -1.36871e+06 4.78467e+07 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 123137.4293 76690.2828 11898.5228 5756.9775 -67.5433 172770.1157 0.0000 25741.4602 0.0000 415927.2450 0.0000 415927.2450 415927.2450 0.0000 LINE MINIMIZER BRACKET: DX 9.50363e-06 3.00475e-06 DU -70.6396 1.89616 DUDX -1.33226e+07 -1.36871e+06 2.65313e+06 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 123197.5142 76691.5938 11853.2374 5753.8750 -67.5438 172754.4849 0.0000 25741.4786 0.0000 415924.6400 0.0000 415924.6400 415924.6400 0.0000 LINE MINIMIZER BRACKET: DX 1.02828e-06 1.97647e-06 DU -0.70878 2.60494 DUDX -1.36871e+06 -7342.39 2.65313e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.31284e+08 TO 131284 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 121102.0526 76532.9570 11438.8616 5650.8679 -67.4889 171090.3241 0.0000 25739.4282 0.0000 411487.0024 0.0000 411487.0024 411487.0024 0.0000 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 119125.9052 76461.3448 12243.1611 5725.4592 -67.4334 170331.4800 0.0000 25737.3842 0.0000 409557.3010 0.0000 409557.3010 409557.3010 0.0000 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 117282.4068 76441.2201 16203.0626 6095.7203 -67.3780 170632.2591 0.0000 25735.3546 0.0000 412322.6455 0.0000 412322.6455 412322.6455 0.0000 LINE MINIMIZER BRACKET: DX 4.65133e-05 4.65133e-05 DU -1929.7 2765.34 DUDX -6.67082e+07 -1.2136e+07 3.98172e+07 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 118935.3531 76458.2541 12421.3042 5746.6071 -67.4278 170309.8535 0.0000 25737.1808 0.0000 409541.1249 0.0000 409541.1249 409541.1249 0.0000 LINE MINIMIZER BRACKET: DX 4.65133e-06 4.1862e-05 DU -16.1761 2781.52 DUDX -1.2136e+07 8.60139e+06 3.98172e+07 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 119003.0451 76459.2993 12348.8000 5738.2661 -67.4298 170316.3432 0.0000 25737.2532 0.0000 409535.5770 0.0000 409535.5770 409535.5770 0.0000 LINE MINIMIZER BRACKET: DX 2.99526e-06 1.65608e-06 DU -21.7239 5.5478 DUDX -1.2136e+07 -1.27066e+06 8.60139e+06 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 118993.7275 76459.1524 12358.0033 5739.3489 -67.4296 170315.3711 0.0000 25737.2432 0.0000 409535.4169 0.0000 409535.4169 409535.4169 0.0000 LINE MINIMIZER BRACKET: DX 2.27709e-07 1.42837e-06 DU -0.160163 5.70797 DUDX -1.27066e+06 -126251 8.60139e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.83673e+08 TO 283673 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 117668.6922 76352.5070 12498.2775 5719.2097 -67.3576 168467.5252 0.0000 25736.2410 0.0000 406375.0949 0.0000 406375.0949 406375.0949 0.0000 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 116409.2048 76273.9357 12426.1490 5731.1659 -67.2905 167154.9529 0.0000 25735.2214 0.0000 403663.3391 0.0000 403663.3391 403663.3391 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.63345e+08 TO 163345 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 116080.1299 76175.0259 11309.0063 5615.2047 -67.2312 166018.3303 0.0000 25735.9474 0.0000 400866.4133 0.0000 400866.4133 400866.4133 0.0000 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 115765.0482 76080.8966 10813.9888 5573.4019 -67.1732 165160.3646 0.0000 25736.6754 0.0000 399063.2023 0.0000 399063.2023 399063.2023 0.0000 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 115464.8677 75999.5358 10723.2597 5577.4633 -67.1162 164564.2157 0.0000 25737.3989 0.0000 397999.6249 0.0000 397999.6249 397999.6249 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.04448e+07 TO 60444.8 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 114152.5341 75938.9696 10657.7567 5545.4231 -67.0687 163008.4640 0.0000 25738.0387 0.0000 394974.1174 0.0000 394974.1174 394974.1174 0.0000 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 112871.4317 75909.3065 11412.1700 5644.0342 -67.0348 162086.7982 0.0000 25738.6709 0.0000 393595.3766 0.0000 393595.3766 393595.3766 0.0000 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 111622.7405 75932.7403 12707.7331 5789.6974 -67.0114 161743.4569 0.0000 25739.3069 0.0000 393468.6638 0.0000 393468.6638 393468.6638 0.0000 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 110410.9142 76002.1364 14875.5467 6012.2638 -66.9972 161997.5277 0.0000 25739.9610 0.0000 394971.3526 0.0000 394971.3526 394971.3526 0.0000 LINE MINIMIZER BRACKET: DX 7.08995e-05 7.08995e-05 DU -126.713 1502.69 DUDX -1.1267e+07 9.60986e+06 3.13035e+07 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 112145.0145 75916.4077 12068.6247 5720.3954 -67.0201 161817.7591 0.0000 25739.0373 0.0000 393340.2188 0.0000 393340.2188 393340.2188 0.0000 LINE MINIMIZER BRACKET: DX 4.10088e-05 2.98908e-05 DU -255.158 128.445 DUDX -1.1267e+07 -665417 9.60986e+06 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 112092.5061 75917.6430 12125.0548 5726.6819 -67.0192 161805.6696 0.0000 25739.0642 0.0000 393339.6005 0.0000 393339.6005 393339.6005 0.0000 LINE MINIMIZER BRACKET: DX 2.98908e-06 2.69017e-05 DU -0.618321 129.063 DUDX -665417 256141 9.60986e+06 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 112107.0243 75917.2920 12109.3002 5724.9307 -67.0194 161808.9108 0.0000 25739.0567 0.0000 393339.4953 0.0000 393339.4953 393339.4953 0.0000 LINE MINIMIZER BRACKET: DX 2.16227e-06 8.26807e-07 DU -0.723477 0.105156 DUDX -665417 -1451.56 256141 LINE MINIMIZER REDUCING GRADIENT FROM 1.23089e+08 TO 123089 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 110825.1373 75802.2548 11215.3113 5655.0519 -66.9504 160650.1462 0.0000 25739.4082 0.0000 389820.3594 0.0000 389820.3594 389820.3594 0.0000 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 109584.5357 75727.6100 11093.6066 5668.5334 -66.8840 159809.8996 0.0000 25739.8022 0.0000 387557.1037 0.0000 387557.1037 387557.1037 0.0000 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 108387.6134 75689.4059 11940.4025 5776.6381 -66.8206 159284.3308 0.0000 25740.2515 0.0000 386751.8215 0.0000 386751.8215 386751.8215 0.0000 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 107238.1318 75666.9450 15919.7660 6092.7826 -66.7605 159089.4130 0.0000 25740.7593 0.0000 389681.0373 0.0000 389681.0373 389681.0373 0.0000 LINE MINIMIZER BRACKET: DX 3.50049e-05 3.50049e-05 DU -805.282 2929.22 DUDX -4.65056e+07 1.68521e+07 5.14468e+07 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 108636.8403 75694.8967 11617.8949 5742.7408 -66.8337 159368.7223 0.0000 25740.1518 0.0000 386734.4131 0.0000 386734.4131 386734.4131 0.0000 LINE MINIMIZER BRACKET: DX 2.76046e-05 7.40031e-06 DU -822.691 17.4084 DUDX -4.65056e+07 -8.69764e+06 1.68521e+07 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 108538.5051 75692.6044 11726.6136 5754.9255 -66.8285 159333.7703 0.0000 25740.1907 0.0000 386719.7813 0.0000 386719.7813 386719.7813 0.0000 LINE MINIMIZER BRACKET: DX 2.91245e-06 4.48786e-06 DU -14.6319 32.0402 DUDX -8.69764e+06 -994703 1.68521e+07 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 108523.3812 75692.2674 11745.1249 5756.9190 -66.8278 159328.5846 0.0000 25740.1967 0.0000 386719.6461 0.0000 386719.6461 386719.6461 0.0000 LINE MINIMIZER BRACKET: DX 4.48786e-07 4.03907e-06 DU -0.135161 32.1754 DUDX -994703 403636 1.68521e+07 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 108527.7110 75692.3635 11739.7701 5756.3447 -66.8280 159330.0641 0.0000 25740.1951 0.0000 386719.6206 0.0000 386719.6206 386719.6206 0.0000 LINE MINIMIZER BRACKET: DX 3.20278e-07 1.28508e-07 DU -0.160698 0.0255372 DUDX -994703 -3639.6 403636 LINE MINIMIZER REDUCING GRADIENT FROM 5.55941e+08 TO 555941 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 108174.8960 75594.2020 11315.1605 5699.0689 -66.8102 158934.1832 0.0000 25740.2495 0.0000 385390.9499 0.0000 385390.9499 385390.9499 0.0000 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 107815.6581 75507.6358 11193.5591 5674.1947 -66.7930 158595.0578 0.0000 25740.3028 0.0000 384459.6153 0.0000 384459.6153 384459.6153 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 9.22775e+07 TO 92277.5 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 107353.5235 75430.5551 10549.7247 5592.8921 -66.8301 157331.1766 0.0000 25740.0156 0.0000 381931.0575 0.0000 381931.0575 381931.0575 0.0000 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 106890.8053 75359.4558 11276.6261 5671.1405 -66.8694 156573.8687 0.0000 25739.8320 0.0000 381444.8590 0.0000 381444.8590 381444.8590 0.0000 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 106431.4474 75315.3210 12710.5128 5798.0993 -66.9106 156299.8672 0.0000 25739.7414 0.0000 382228.0785 0.0000 382228.0785 382228.0785 0.0000 LINE MINIMIZER BRACKET: DX 4.21592e-05 4.21592e-05 DU -486.198 783.219 DUDX -3.14206e+07 5.34878e+06 3.08264e+07 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 106964.0434 75369.2654 11102.7643 5654.1541 -66.8631 156661.6015 0.0000 25739.8546 0.0000 381424.8203 0.0000 381424.8203 381424.8203 0.0000 LINE MINIMIZER BRACKET: DX 3.54802e-05 6.67903e-06 DU -506.237 20.0387 DUDX -3.14206e+07 603996 5.34878e+06 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 107002.9717 75374.7469 11017.8968 5645.6155 -66.8597 156713.1034 0.0000 25739.8676 0.0000 381427.3422 0.0000 381427.3422 381427.3422 0.0000 LINE MINIMIZER BRACKET: DX 3.54802e-06 6.67903e-06 DU -2.52191 20.0387 DUDX -2.04127e+06 603996 5.34878e+06 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 106972.9838 75370.5084 11082.7932 5652.1610 -66.8623 156673.1303 0.0000 25739.8576 0.0000 381424.5720 0.0000 381424.5720 381424.5720 0.0000 LINE MINIMIZER BRACKET: DX 2.73306e-06 8.14955e-07 DU -2.77023 0.24832 DUDX -2.04127e+06 4641.13 603996 LINE MINIMIZER REDUCING GRADIENT FROM 8.67554e+07 TO 86755.4 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 105949.3721 75219.6400 10706.1808 5591.0732 -66.8113 155680.0955 0.0000 25740.3512 0.0000 378819.9014 0.0000 378819.9014 378819.9014 0.0000 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 104977.8634 75119.7570 11273.2439 5637.7196 -66.7615 155184.9114 0.0000 25740.7715 0.0000 377867.5054 0.0000 377867.5054 377867.5054 0.0000 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 104064.0662 75076.0425 12432.0010 5771.9363 -66.7124 155222.8703 0.0000 25741.1085 0.0000 378241.3125 0.0000 378241.3125 378241.3125 0.0000 LINE MINIMIZER BRACKET: DX 4.3952e-05 4.3952e-05 DU -952.396 373.807 DUDX -3.8153e+07 -6.09637e+06 2.2487e+07 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 104782.1093 75106.0302 11472.6145 5658.9131 -66.7511 155146.5969 0.0000 25740.8490 0.0000 377840.3617 0.0000 377840.3617 377840.3617 0.0000 LINE MINIMIZER BRACKET: DX 9.1755e-06 3.47765e-05 DU -27.1436 400.951 DUDX -6.09637e+06 163385 2.2487e+07 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 104801.5700 75107.2926 11451.5475 5656.6219 -66.7522 155149.3754 0.0000 25740.8414 0.0000 377840.4967 0.0000 377840.4967 377840.4967 0.0000 LINE MINIMIZER BRACKET: DX 9.1755e-07 3.47765e-05 DU -0.134953 400.951 DUDX -457745 163385 2.2487e+07 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 104787.2275 75106.3600 11467.0473 5658.3065 -66.7514 155147.3051 0.0000 25740.8470 0.0000 377840.3420 0.0000 377840.3420 377840.3420 0.0000 LINE MINIMIZER BRACKET: DX 6.76116e-07 2.41435e-07 DU -0.154677 0.019724 DUDX -457745 76.8772 163385 LINE MINIMIZER REDUCING GRADIENT FROM 9.94735e+07 TO 99473.5 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 103451.2469 74947.6921 11094.7743 5595.6162 -66.6410 154096.2921 0.0000 25741.2390 0.0000 374860.2196 0.0000 374860.2196 374860.2196 0.0000 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 102191.0053 74826.2594 11823.9252 5618.3455 -66.5286 153418.5222 0.0000 25741.6538 0.0000 373553.1828 0.0000 373553.1828 373553.1828 0.0000 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 101009.2734 74729.1949 13847.3265 5757.2723 -66.4143 153165.1750 0.0000 25742.0965 0.0000 374183.9242 0.0000 374183.9242 374183.9242 0.0000 LINE MINIMIZER BRACKET: DX 3.93424e-05 3.93424e-05 DU -1307.04 630.741 DUDX -5.61801e+07 -625430 2.03684e+07 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 102069.2326 74815.5291 12005.6287 5627.5454 -66.5172 153372.8560 0.0000 25741.6970 0.0000 373565.9716 0.0000 373565.9716 373565.9716 0.0000 LINE MINIMIZER BRACKET: DX 3.93424e-05 3.93424e-06 DU -1307.04 12.7888 DUDX -5.61801e+07 -625430 6.93264e+06 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 102178.7927 74825.1795 11841.0337 5619.1927 -66.5275 153413.7654 0.0000 25741.6581 0.0000 373553.0947 0.0000 373553.0947 373553.0947 0.0000 LINE MINIMIZER BRACKET: DX 3.93424e-07 3.54082e-06 DU -0.0881064 12.8769 DUDX -625430 176307 6.93264e+06 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 102181.4818 74825.4172 11837.2444 5619.0047 -66.5277 153414.8095 0.0000 25741.6572 0.0000 373553.0871 0.0000 373553.0871 373553.0871 0.0000 LINE MINIMIZER BRACKET: DX 3.06775e-07 8.66493e-08 DU -0.0957238 0.00761735 DUDX -625430 347.471 176307 LINE MINIMIZER REDUCING GRADIENT FROM 2.26279e+08 TO 226279 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 101269.5995 74664.5266 11405.3876 5563.5478 -66.4283 152475.2060 0.0000 25741.8084 0.0000 371053.6478 0.0000 371053.6478 371053.6478 0.0000 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 100393.7330 74520.1442 11656.6156 5554.3167 -66.3295 151658.5506 0.0000 25741.9430 0.0000 369458.9738 0.0000 369458.9738 369458.9738 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.03154e+08 TO 103154 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 99980.6947 74446.8236 10904.8872 5511.9321 -66.3464 150209.3755 0.0000 25741.5277 0.0000 366728.8943 0.0000 366728.8943 366728.8943 0.0000 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 99560.3985 74383.7638 11054.1379 5593.2242 -66.3638 149413.6181 0.0000 25741.2091 0.0000 365679.9878 0.0000 365679.9878 365679.9878 0.0000 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 99137.1358 74354.3575 11805.8213 5747.7038 -66.3811 149193.0095 0.0000 25740.9905 0.0000 365912.6373 0.0000 365912.6373 365912.6373 0.0000 LINE MINIMIZER BRACKET: DX 3.94437e-05 3.94437e-05 DU -1048.91 232.649 DUDX -4.46211e+07 -9.53168e+06 2.07757e+07 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 99429.6147 74370.6350 11228.5546 5635.1007 -66.3691 149285.0197 0.0000 25741.1311 0.0000 365623.6867 0.0000 365623.6867 365623.6867 0.0000 LINE MINIMIZER BRACKET: DX 1.2183e-05 2.72608e-05 DU -56.3011 288.951 DUDX -9.53168e+06 212495 2.07757e+07 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 99442.7008 74371.7917 11208.6483 5630.6412 -66.3686 149295.4570 0.0000 25741.1384 0.0000 365624.0088 0.0000 365624.0088 365624.0088 0.0000 LINE MINIMIZER BRACKET: DX 1.2183e-06 2.72608e-05 DU -0.322164 288.951 DUDX -742056 212495 2.07757e+07 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 99432.5300 74370.8897 11224.0738 5634.1023 -66.3690 149287.2982 0.0000 25741.1328 0.0000 365623.6578 0.0000 365623.6578 365623.6578 0.0000 LINE MINIMIZER BRACKET: DX 9.46894e-07 2.71403e-07 DU -0.351001 0.028837 DUDX -742056 192.183 212495 LINE MINIMIZER REDUCING GRADIENT FROM 6.94245e+07 TO 69424.5 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 98439.7599 74244.7314 10678.4429 5506.7113 -66.2704 148212.2150 0.0000 25742.2088 0.0000 362757.7989 0.0000 362757.7989 362757.7989 0.0000 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 97521.7913 74169.2546 11021.9276 5530.0616 -66.1744 147700.7949 0.0000 25743.2651 0.0000 361620.9206 0.0000 361620.9206 361620.9206 0.0000 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 96678.3148 74142.1446 12669.5912 5666.2884 -66.0812 147749.0933 0.0000 25744.2957 0.0000 362583.6468 0.0000 362583.6468 362583.6468 0.0000 LINE MINIMIZER BRACKET: DX 5.51795e-05 5.51795e-05 DU -1136.88 962.726 DUDX -3.59974e+07 -5.10683e+06 5.49006e+07 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 97422.5503 74163.9900 11119.0383 5539.9993 -66.1637 147677.7871 0.0000 25743.3832 0.0000 361600.5845 0.0000 361600.5845 361600.5845 0.0000 LINE MINIMIZER BRACKET: DX 6.24706e-06 4.89324e-05 DU -20.3362 983.062 DUDX -5.10683e+06 -1.38228e+06 5.49006e+07 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 97345.4822 74160.3208 11204.5376 5548.7560 -66.1554 147664.7628 0.0000 25743.4754 0.0000 361601.1794 0.0000 361601.1794 361601.1794 0.0000 LINE MINIMIZER BRACKET: DX 6.24706e-06 4.89324e-06 DU -20.3362 0.594981 DUDX -5.10683e+06 -1.38228e+06 1.64499e+06 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 97387.0592 74162.2546 11157.2678 5543.9175 -66.1599 147671.2551 0.0000 25743.4256 0.0000 361599.0198 0.0000 361599.0198 361599.0198 0.0000 LINE MINIMIZER BRACKET: DX 2.24881e-06 2.64444e-06 DU -1.56465 2.15963 DUDX -1.38228e+06 -5493.22 1.64499e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.16521e+08 TO 116521 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 96213.9321 74016.1066 11186.2392 5543.1357 -66.1164 146802.8470 0.0000 25744.5912 0.0000 359440.7355 0.0000 359440.7355 359440.7355 0.0000 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 95103.6574 73909.0164 11903.6931 5644.0505 -66.0729 146325.7798 0.0000 25745.8199 0.0000 358565.9442 0.0000 358565.9442 358565.9442 0.0000 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 94060.2860 73857.2399 13275.4030 5883.1384 -66.0292 146262.7347 0.0000 25747.0989 0.0000 359019.8716 0.0000 359019.8716 359019.8716 0.0000 LINE MINIMIZER BRACKET: DX 3.45607e-05 3.45607e-05 DU -874.791 453.927 DUDX -3.7075e+07 -1.02011e+07 4.04049e+07 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 94869.6472 73893.1699 12118.8535 5685.2345 -66.0633 146275.3078 0.0000 25746.0956 0.0000 358522.2452 0.0000 358522.2452 358522.2452 0.0000 LINE MINIMIZER BRACKET: DX 7.55417e-06 2.70066e-05 DU -43.6991 497.626 DUDX -1.02011e+07 -1.173e+06 4.04049e+07 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 94786.7724 73888.1491 12204.9347 5701.6779 -66.0599 146262.1128 0.0000 25746.1947 0.0000 358523.7817 0.0000 358523.7817 358523.7817 0.0000 LINE MINIMIZER BRACKET: DX 7.55417e-06 2.70066e-06 DU -43.6991 1.53652 DUDX -1.02011e+07 -1.173e+06 2.33522e+06 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 94841.6972 73891.4420 12147.2503 5690.6731 -66.0622 146270.5776 0.0000 25746.1290 0.0000 358521.7070 0.0000 358521.7070 358521.7070 0.0000 LINE MINIMIZER BRACKET: DX 9.09293e-07 1.79136e-06 DU -0.538194 2.07471 DUDX -1.173e+06 -8102.91 2.33522e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.10954e+08 TO 210954 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 93869.9150 73740.0291 11185.9043 5605.7960 -66.0792 145518.1987 0.0000 25746.5420 0.0000 355600.3059 0.0000 355600.3059 355600.3059 0.0000 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 92951.6736 73602.8684 11282.6134 5655.9514 -66.0953 145015.1479 0.0000 25746.9642 0.0000 354189.1235 0.0000 354189.1235 354189.1235 0.0000 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 92092.7821 73489.0234 12005.9940 5825.8241 -66.1105 144797.5324 0.0000 25747.3963 0.0000 353892.4418 0.0000 353892.4418 353892.4418 0.0000 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 91299.9418 73404.5092 12944.5238 6037.4706 -66.1245 144942.9655 0.0000 25747.8287 0.0000 354311.1150 0.0000 354311.1150 354311.1150 0.0000 LINE MINIMIZER BRACKET: DX 1.8096e-05 1.8096e-05 DU -296.682 418.673 DUDX -4.28809e+07 5.55844e+06 4.07244e+07 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 92198.0042 73501.9314 11896.5226 5800.3760 -66.1086 144807.1445 0.0000 25747.3412 0.0000 353885.2112 0.0000 353885.2112 353885.2112 0.0000 LINE MINIMIZER BRACKET: DX 1.58051e-05 2.29089e-06 DU -303.912 7.2306 DUDX -4.28809e+07 719185 5.55844e+06 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 92271.2080 73511.1068 11823.0330 5783.2485 -66.1073 144817.0110 0.0000 25747.3033 0.0000 353886.8033 0.0000 353886.8033 353886.8033 0.0000 LINE MINIMIZER BRACKET: DX 1.58051e-06 2.29089e-06 DU -1.59211 7.2306 DUDX -2.75417e+06 719185 5.55844e+06 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 92213.2098 73503.8244 11881.0709 5796.7771 -66.1084 144808.9846 0.0000 25747.3334 0.0000 353885.0918 0.0000 353885.0918 353885.0918 0.0000 LINE MINIMIZER BRACKET: DX 1.25133e-06 3.29181e-07 DU -1.7115 0.119393 DUDX -2.75417e+06 5711.75 719185 LINE MINIMIZER REDUCING GRADIENT FROM 2.74045e+08 TO 274045 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 91292.0801 73341.5495 11331.4603 5791.8344 -66.1336 143906.4126 0.0000 25747.7632 0.0000 351344.9665 0.0000 351344.9665 351344.9665 0.0000 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 90448.1174 73212.8296 11569.1281 5863.1026 -66.1621 143209.7922 0.0000 25748.1923 0.0000 349985.0001 0.0000 349985.0001 349985.0001 0.0000 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 89683.5850 73124.7975 12058.7447 5968.6918 -66.1930 142749.4067 0.0000 25748.6125 0.0000 349267.6452 0.0000 349267.6452 349267.6452 0.0000 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 89000.6648 73077.9488 12636.9030 6091.4729 -66.2257 142577.6814 0.0000 25749.0090 0.0000 349067.4542 0.0000 349067.4542 349067.4542 0.0000 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 88401.9868 73071.1819 13247.5480 6223.7583 -66.2589 142791.0346 0.0000 25749.3991 0.0000 349418.6498 0.0000 349418.6498 349418.6498 0.0000 LINE MINIMIZER BRACKET: DX 1.41113e-05 1.41113e-05 DU -200.191 351.196 DUDX -3.19188e+07 4.04788e+06 4.79405e+07 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 89072.3676 73081.1404 12570.7834 6077.3067 -66.2220 142580.0750 0.0000 25748.9655 0.0000 349064.4165 0.0000 349064.4165 349064.4165 0.0000 LINE MINIMIZER BRACKET: DX 1.2545e-05 1.56628e-06 DU -203.229 3.03771 DUDX -3.19188e+07 -154465 4.04788e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.73243e+08 TO 273243 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 88943.8122 72952.5347 11054.8189 5926.2023 -66.1373 140806.9760 0.0000 25748.6797 0.0000 345366.8864 0.0000 345366.8864 345366.8864 0.0000 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 88845.0222 72832.3485 10517.5616 5835.7014 -66.0530 139826.3992 0.0000 25748.4631 0.0000 343539.4430 0.0000 343539.4430 343539.4430 0.0000 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 88771.6723 72735.3307 10435.4376 5771.4741 -65.9696 139349.5184 0.0000 25748.3163 0.0000 342745.7799 0.0000 342745.7799 342745.7799 0.0000 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 88720.6949 72666.4633 10645.1795 5714.1413 -65.8873 139303.1763 0.0000 25748.2409 0.0000 342732.0090 0.0000 342732.0090 342732.0090 0.0000 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 88690.3927 72621.9696 11113.7261 5667.0468 -65.8066 139709.0553 0.0000 25748.2250 0.0000 343484.6090 0.0000 343484.6090 343484.6090 0.0000 LINE MINIMIZER BRACKET: DX 1.85613e-05 1.85613e-05 DU -13.7709 752.6 DUDX -2.08552e+07 1.92688e+07 6.32864e+07 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 88742.5878 72696.1177 10511.3359 5741.6354 -65.9268 139272.0925 0.0000 25748.2690 0.0000 342646.1116 0.0000 342646.1116 342646.1116 0.0000 LDB: ============= START OF LOAD BALANCING ============== 10.9765 LDB: ============== END OF LOAD BALANCING =============== 10.9766 LDB: =============== DONE WITH MIGRATION ================ 10.9767 LINE MINIMIZER BRACKET: DX 9.62474e-06 8.93656e-06 DU -99.6683 85.8974 DUDX -2.08552e+07 22413.5 1.92688e+07 LINE MINIMIZER REDUCING GRADIENT FROM 7.93088e+07 TO 79308.8 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 0.0346438 s/step 0.40097 days/ns 81.8906 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 88222.9937 72596.0355 10191.0967 5557.6244 -65.9882 137863.0937 0.0000 25749.4018 0.0000 340114.2575 0.0000 340114.2575 340114.2575 0.0000 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 87737.9201 72536.6316 10300.7960 5511.0515 -66.0583 137049.2993 0.0000 25750.6156 0.0000 338820.2558 0.0000 338820.2558 338820.2558 0.0000 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 87283.9084 72522.6820 11001.9903 5535.2936 -66.1373 136723.5209 0.0000 25751.9189 0.0000 338753.1768 0.0000 338753.1768 338753.1768 0.0000 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 86860.6382 72507.4636 13000.3601 5618.2476 -66.2259 136892.3831 0.0000 25753.3013 0.0000 340566.1680 0.0000 340566.1680 340566.1680 0.0000 LINE MINIMIZER BRACKET: DX 4.32114e-05 4.32114e-05 DU -67.079 1812.99 DUDX -1.78775e+07 3.00221e+07 3.60099e+07 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 87495.9786 72524.7732 10524.4440 5516.2791 -66.0986 136819.1916 0.0000 25751.2886 0.0000 338565.8565 0.0000 338565.8565 338565.8565 0.0000 LINE MINIMIZER BRACKET: DX 2.26679e-05 2.05434e-05 DU -254.399 187.32 DUDX -1.78775e+07 -3.76046e+06 3.00221e+07 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 87464.5915 72524.1340 10567.5540 5518.2397 -66.1041 136798.5019 0.0000 25751.3795 0.0000 338558.2964 0.0000 338558.2964 338558.2964 0.0000 LINE MINIMIZER BRACKET: DX 2.99924e-06 1.75442e-05 DU -7.56015 194.88 DUDX -3.76046e+06 -1.22353e+06 3.00221e+07 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 87446.2989 72523.8438 10595.1459 5519.5177 -66.1074 136787.4581 0.0000 25751.4328 0.0000 338557.5899 0.0000 338557.5899 338557.5899 0.0000 LINE MINIMIZER BRACKET: DX 1.75442e-06 1.57898e-05 DU -0.706473 195.587 DUDX -1.22353e+06 444765 3.00221e+07 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 87451.0944 72523.9143 10587.7156 5519.1730 -66.1065 136790.2804 0.0000 25751.4188 0.0000 338557.4900 0.0000 338557.4900 338557.4900 0.0000 LINE MINIMIZER BRACKET: DX 1.29403e-06 4.60386e-07 DU -0.806379 0.099906 DUDX -1.22353e+06 -8741.81 444765 LINE MINIMIZER REDUCING GRADIENT FROM 6.93335e+07 TO 69333.5 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 86710.6001 72457.7807 10666.8338 5506.3124 -66.1637 135783.8906 0.0000 25753.0098 0.0000 336812.2636 0.0000 336812.2636 336812.2636 0.0000 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 86004.4405 72406.5507 11135.1592 5532.8849 -66.2267 135074.1388 0.0000 25754.7643 0.0000 335841.7116 0.0000 335841.7116 335841.7116 0.0000 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 85334.9497 72386.9065 12225.2689 5653.5087 -66.2959 134637.3315 0.0000 25756.6978 0.0000 335928.3673 0.0000 335928.3673 335928.3673 0.0000 LINE MINIMIZER BRACKET: DX 3.82375e-05 3.82375e-05 DU -970.552 86.6556 DUDX -3.06916e+07 -1.67809e+07 1.53963e+07 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 85704.7849 72394.8485 11484.6108 5570.1520 -66.2564 134848.6556 0.0000 25755.5928 0.0000 335692.3882 0.0000 335692.3882 335692.3882 0.0000 LINE MINIMIZER BRACKET: DX 1.6844e-05 2.13935e-05 DU -149.323 235.979 DUDX -1.67809e+07 882574 1.53963e+07 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 85734.4225 72395.7777 11439.3337 5565.0858 -66.2534 134868.8570 0.0000 25755.5083 0.0000 335692.7316 0.0000 335692.7316 335692.7316 0.0000 LINE MINIMIZER BRACKET: DX 1.6844e-06 2.13935e-05 DU -0.343431 235.979 DUDX -1.28984e+06 882574 1.53963e+07 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 85716.8139 72395.2203 11465.8969 5568.0538 -66.2552 134856.7980 0.0000 25755.5585 0.0000 335692.0862 0.0000 335692.0862 335692.0862 0.0000 LINE MINIMIZER BRACKET: DX 1.00025e-06 6.84148e-07 DU -0.645441 0.30201 DUDX -1.28984e+06 76.3087 882574 LINE MINIMIZER REDUCING GRADIENT FROM 1.58957e+08 TO 158957 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 85199.1141 72310.7127 11291.5138 5538.2179 -66.2289 134400.5933 0.0000 25756.8626 0.0000 334430.7855 0.0000 334430.7855 334430.7855 0.0000 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 84705.2884 72249.8947 11307.3731 5543.5022 -66.2055 134088.9002 0.0000 25758.1861 0.0000 333586.9393 0.0000 333586.9393 333586.9393 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.81641e+07 TO 58164.1 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 84388.0863 72174.0010 10551.0701 5491.2391 -66.1119 133378.6946 0.0000 25757.8453 0.0000 331674.8244 0.0000 331674.8244 331674.8244 0.0000 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 84079.5276 72099.1420 10397.8947 5502.0179 -66.0191 132977.7673 0.0000 25757.6191 0.0000 330747.9496 0.0000 330747.9496 330747.9496 0.0000 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 83782.1497 72030.8312 10713.2430 5564.1276 -65.9273 132875.1550 0.0000 25757.4964 0.0000 330657.0755 0.0000 330657.0755 330657.0755 0.0000 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 83500.3564 71975.3014 11350.5020 5666.1239 -65.8365 133099.4867 0.0000 25757.4785 0.0000 331283.4125 0.0000 331283.4125 331283.4125 0.0000 LINE MINIMIZER BRACKET: DX 4.24238e-05 4.24238e-05 DU -90.874 626.337 DUDX -1.14442e+07 6.67126e+06 2.26836e+07 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 83893.1389 72055.5157 10548.1458 5535.3795 -65.9620 132878.0323 0.0000 25757.5306 0.0000 330601.7808 0.0000 330601.7808 330601.7808 0.0000 LINE MINIMIZER BRACKET: DX 2.63674e-05 1.60564e-05 DU -146.169 55.2947 DUDX -1.14442e+07 155520 6.67126e+06 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 83911.5586 72059.7221 10525.9736 5531.2378 -65.9677 132882.7652 0.0000 25757.5376 0.0000 330602.8273 0.0000 330602.8273 330602.8273 0.0000 LINE MINIMIZER BRACKET: DX 2.63674e-06 1.60564e-05 DU -1.04646 55.2947 DUDX -951143 155520 6.67126e+06 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 83895.7286 72056.1054 10544.9358 5534.7863 -65.9628 132878.6269 0.0000 25757.5316 0.0000 330601.7519 0.0000 330601.7519 330601.7519 0.0000 LINE MINIMIZER BRACKET: DX 2.26557e-06 3.7117e-07 DU -1.07541 0.0289485 DUDX -951143 403.566 155520 LINE MINIMIZER REDUCING GRADIENT FROM 5.26495e+07 TO 52649.5 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 83220.3151 71923.4012 10161.1142 5561.2811 -65.8251 132245.7619 0.0000 25757.9465 0.0000 328803.9949 0.0000 328803.9949 328803.9949 0.0000 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 82573.2533 71806.9822 10278.0788 5672.3449 -65.6949 131872.7333 0.0000 25758.5355 0.0000 327896.2330 0.0000 327896.2330 327896.2330 0.0000 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 81957.1841 71714.0803 10732.8762 5845.4163 -65.5727 131809.0077 0.0000 25759.2994 0.0000 327752.2912 0.0000 327752.2912 327752.2912 0.0000 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 81376.6884 71644.3302 11386.8500 6166.5490 -65.4593 132176.2078 0.0000 25760.2205 0.0000 328445.3866 0.0000 328445.3866 328445.3866 0.0000 LINE MINIMIZER BRACKET: DX 4.42741e-05 4.42741e-05 DU -143.942 693.095 DUDX -1.16676e+07 5.39126e+06 2.7415e+07 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 82145.7692 71740.2887 10564.8052 5781.5557 -65.6099 131790.4098 0.0000 25759.0432 0.0000 327716.2618 0.0000 327716.2618 327716.2618 0.0000 LINE MINIMIZER BRACKET: DX 3.04647e-05 1.38094e-05 DU -179.971 36.0294 DUDX -1.16676e+07 -115211 5.39126e+06 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 82126.7599 71737.5555 10580.6838 5787.4403 -65.6062 131790.5713 0.0000 25759.0680 0.0000 327716.4726 0.0000 327716.4726 327716.4726 0.0000 LINE MINIMIZER BRACKET: DX 3.04647e-05 1.38094e-06 DU -179.971 0.210824 DUDX -1.16676e+07 -115211 421079 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 82141.6786 71739.6988 10568.2014 5782.8127 -65.6091 131790.4138 0.0000 25759.0485 0.0000 327716.2447 0.0000 327716.2447 327716.2447 0.0000 LINE MINIMIZER BRACKET: DX 2.96962e-07 1.08398e-06 DU -0.0171515 0.227976 DUDX -115211 -86.9533 421079 LINE MINIMIZER REDUCING GRADIENT FROM 6.53453e+07 TO 65345.3 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 81323.4489 71583.5424 10343.3534 5717.9385 -65.5437 131070.1666 0.0000 25760.1481 0.0000 325733.0542 0.0000 325733.0542 325733.0542 0.0000 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 80545.8695 71446.6882 10333.5210 5723.2141 -65.4816 130526.7704 0.0000 25761.2905 0.0000 324271.8721 0.0000 324271.8721 324271.8721 0.0000 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 79812.7072 71328.5178 10591.9136 5794.5684 -65.4232 130180.7005 0.0000 25762.4736 0.0000 323405.4578 0.0000 323405.4578 323405.4578 0.0000 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 79127.4884 71228.7197 11126.9743 5945.7202 -65.3690 130083.4421 0.0000 25763.6973 0.0000 323210.6732 0.0000 323210.6732 323210.6732 0.0000 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 78493.5556 71144.3551 11885.1626 6394.0751 -65.3196 130363.0937 0.0000 25764.9642 0.0000 323979.8867 0.0000 323979.8867 323979.8867 0.0000 LINE MINIMIZER BRACKET: DX 3.44421e-05 3.44421e-05 DU -194.785 769.214 DUDX -1.58439e+07 5.25642e+06 4.92408e+07 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 79287.9641 71251.1079 10975.4251 5898.5959 -65.3816 130079.2763 0.0000 25763.3989 0.0000 323190.3865 0.0000 323190.3865 323190.3865 0.0000 LINE MINIMIZER BRACKET: DX 2.61464e-05 8.29566e-06 DU -215.071 20.2867 DUDX -1.58439e+07 -278771 5.25642e+06 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 79271.7839 71248.8231 10990.0068 5902.8979 -65.3803 130078.8158 0.0000 25763.4286 0.0000 323190.3758 0.0000 323190.3758 323190.3758 0.0000 LINE MINIMIZER BRACKET: DX 8.29566e-07 7.46609e-06 DU -0.0106912 20.2974 DUDX -278771 253679 5.25642e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.28711e+08 TO 228711 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 78873.0624 71083.4296 10700.1726 5669.7887 -65.3521 129721.8513 0.0000 25763.6343 0.0000 321746.5867 0.0000 321746.5867 321746.5867 0.0000 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 78484.7795 70921.9713 10840.2050 5630.7560 -65.3265 129452.0046 0.0000 25763.8307 0.0000 321028.2206 0.0000 321028.2206 321028.2206 0.0000 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 78108.7715 70779.8120 11049.9368 5631.0686 -65.3034 129288.6134 0.0000 25764.0373 0.0000 320556.9361 0.0000 320556.9361 320556.9361 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.23971e+08 TO 123971 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 78005.6156 70695.9760 10437.1519 5551.2232 -65.2596 128646.4822 0.0000 25763.8827 0.0000 319035.0721 0.0000 319035.0721 319035.0721 0.0000 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 77899.0225 70626.7968 10319.8451 5512.5359 -65.2185 128197.4110 0.0000 25763.7650 0.0000 318254.1578 0.0000 318254.1578 318254.1578 0.0000 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 77794.2150 70579.9182 10327.7859 5489.6451 -65.1801 127917.3644 0.0000 25763.6770 0.0000 317807.4256 0.0000 317807.4256 317807.4256 0.0000 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 77697.9472 70551.3413 10426.3332 5479.9252 -65.1445 127815.0516 0.0000 25763.6116 0.0000 317669.0656 0.0000 317669.0656 317669.0656 0.0000 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 77616.9205 70535.7755 10605.8300 5482.8866 -65.1121 127936.9548 0.0000 25763.5635 0.0000 317876.8188 0.0000 317876.8188 317876.8188 0.0000 LINE MINIMIZER BRACKET: DX 1.83235e-05 1.83235e-05 DU -138.36 207.753 DUDX -1.60954e+07 1.31854e+06 2.22699e+07 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 77706.9932 70553.5333 10412.6897 5480.3213 -65.1480 127816.3369 0.0000 25763.6173 0.0000 317668.3437 0.0000 317668.3437 317668.3437 0.0000 LINE MINIMIZER BRACKET: DX 1.64911e-05 1.83235e-06 DU -139.082 0.721883 DUDX -1.60954e+07 -525520 1.31854e+06 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 77704.3929 70552.8935 10416.5056 5480.1951 -65.1470 127815.7499 0.0000 25763.6156 0.0000 317668.2055 0.0000 317668.2055 317668.2055 0.0000 LINE MINIMIZER BRACKET: DX 5.23627e-07 1.30872e-06 DU -0.138154 0.860037 DUDX -525520 -1660.36 1.31854e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.15164e+07 TO 41516.4 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 77334.8559 70492.7313 10223.1956 5416.4207 -65.1264 126965.6796 0.0000 25763.7869 0.0000 316131.5436 0.0000 316131.5436 316131.5436 0.0000 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 76992.6387 70445.4471 10245.8004 5382.3749 -65.1095 126441.2418 0.0000 25764.0340 0.0000 315206.4274 0.0000 315206.4274 315206.4274 0.0000 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 76676.9814 70409.8594 10464.9100 5379.0956 -65.0964 126216.4270 0.0000 25764.3585 0.0000 314846.5354 0.0000 314846.5354 314846.5354 0.0000 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 76387.4204 70384.1446 10906.8909 5410.1790 -65.0876 126333.1598 0.0000 25764.7599 0.0000 315121.4670 0.0000 315121.4670 315121.4670 0.0000 LINE MINIMIZER BRACKET: DX 4.52929e-05 4.52929e-05 DU -359.892 274.932 DUDX -1.41964e+07 -1.42162e+06 1.43065e+07 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 76646.8557 70406.8769 10498.2614 5380.5400 -65.0953 126211.4118 0.0000 25764.3951 0.0000 314843.2457 0.0000 314843.2457 314843.2457 0.0000 LINE MINIMIZER BRACKET: DX 4.52929e-06 4.07636e-05 DU -3.28968 278.221 DUDX -1.42162e+06 -26145.3 1.43065e+07 LINE MINIMIZER REDUCING GRADIENT FROM 5.29934e+07 TO 52993.4 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 76178.8633 70288.3174 10118.2341 5338.4844 -65.0675 125715.6056 0.0000 25764.6167 0.0000 313339.0541 0.0000 313339.0541 313339.0541 0.0000 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 75740.8922 70186.7759 10212.5993 5338.4412 -65.0412 125420.7572 0.0000 25764.9250 0.0000 312599.3496 0.0000 312599.3496 312599.3496 0.0000 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 75333.2058 70102.6521 10747.7982 5487.6420 -65.0162 125356.3776 0.0000 25765.3281 0.0000 312727.9876 0.0000 312727.9876 312727.9876 0.0000 LINE MINIMIZER BRACKET: DX 3.61127e-05 3.61127e-05 DU -739.704 128.638 DUDX -3.09398e+07 -9.83475e+06 2.12737e+07 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 75587.6805 70153.9294 10356.0654 5359.8046 -65.0319 125368.1503 0.0000 25765.0614 0.0000 312525.6598 0.0000 312525.6598 312525.6598 0.0000 LINE MINIMIZER BRACKET: DX 1.32553e-05 2.28574e-05 DU -73.6898 202.328 DUDX -9.83475e+06 -1.05202e+06 2.12737e+07 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 75561.6756 70148.5016 10386.6115 5365.9801 -65.0303 125362.3452 0.0000 25765.0863 0.0000 312525.1700 0.0000 312525.1700 312525.1700 0.0000 LINE MINIMIZER BRACKET: DX 2.28574e-06 2.05717e-05 DU -0.489794 202.818 DUDX -1.05202e+06 634876 2.12737e+07 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 75571.3826 70150.5226 10374.9910 5363.5589 -65.0309 125364.3999 0.0000 25765.0769 0.0000 312524.9011 0.0000 312524.9011 312524.9011 0.0000 LINE MINIMIZER BRACKET: DX 1.43127e-06 8.54471e-07 DU -0.758743 0.268949 DUDX -1.05202e+06 -3755.32 634876 LINE MINIMIZER REDUCING GRADIENT FROM 7.11232e+07 TO 71123.2 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 74994.6284 70004.9293 10745.4538 5387.9507 -65.0268 124548.4137 0.0000 25765.4976 0.0000 311381.8468 0.0000 311381.8468 311381.8468 0.0000 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 74448.4339 69867.5830 11625.8248 5516.3564 -65.0229 123930.9254 0.0000 25765.9496 0.0000 311090.0502 0.0000 311090.0502 311090.0502 0.0000 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 73933.6611 69744.6566 12405.6777 5618.0304 -65.0192 123506.1357 0.0000 25766.4297 0.0000 310909.5720 0.0000 310909.5720 310909.5720 0.0000 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 73451.8385 69637.9671 13259.2506 5730.2149 -65.0156 123283.1188 0.0000 25766.9499 0.0000 311064.3242 0.0000 311064.3242 311064.3242 0.0000 LINE MINIMIZER BRACKET: DX 2.76311e-05 2.76311e-05 DU -180.478 154.752 DUDX -9.7674e+06 -1.84826e+06 1.45626e+07 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 73872.0566 69730.5315 12503.8413 5630.8071 -65.0187 123467.1617 0.0000 25766.4908 0.0000 310905.8702 0.0000 310905.8702 310905.8702 0.0000 LINE MINIMIZER BRACKET: DX 3.42799e-06 2.42031e-05 DU -3.70179 158.454 DUDX -1.84826e+06 -290731 1.45626e+07 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 73828.8679 69720.7111 12574.0036 5639.9571 -65.0184 123441.5209 0.0000 25766.5340 0.0000 310906.5763 0.0000 310906.5763 310906.5763 0.0000 LINE MINIMIZER BRACKET: DX 3.42799e-06 2.42031e-06 DU -3.70179 0.70612 DUDX -1.84826e+06 -290731 884877 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 73861.2544 69728.0689 12521.2788 5633.0797 -65.0186 123460.6166 0.0000 25766.5015 0.0000 310905.7812 0.0000 310905.7812 310905.7812 0.0000 LINE MINIMIZER BRACKET: DX 6.04023e-07 1.81629e-06 DU -0.0890343 0.795154 DUDX -290731 -3303.02 884877 LINE MINIMIZER REDUCING GRADIENT FROM 2.91417e+08 TO 291417 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 73574.7546 69599.2850 11498.3897 5559.9250 -64.9392 123052.5393 0.0000 25766.7066 0.0000 308986.6611 0.0000 308986.6611 308986.6611 0.0000 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 73307.5142 69470.9344 11371.1840 5541.6482 -64.8597 122772.8783 0.0000 25767.0544 0.0000 308166.3539 0.0000 308166.3539 308166.3539 0.0000 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 73060.5439 69352.9920 11427.7429 5542.2366 -64.7793 122644.1319 0.0000 25767.5211 0.0000 307730.3891 0.0000 307730.3891 307730.3891 0.0000 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 72835.3392 69247.7034 11563.6529 5554.8329 -64.6978 122710.1892 0.0000 25768.0813 0.0000 307615.1012 0.0000 307615.1012 307615.1012 0.0000 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 72633.7822 69155.3902 11757.2118 5575.5458 -64.6160 123047.2441 0.0000 25768.7098 0.0000 307873.2679 0.0000 307873.2679 307873.2679 0.0000 LINE MINIMIZER BRACKET: DX 1.03822e-05 1.03822e-05 DU -115.288 258.167 DUDX -2.68814e+07 5.56056e+06 4.59489e+07 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 72871.3223 69264.3651 11536.5953 5552.0852 -64.7114 122682.9029 0.0000 25767.9824 0.0000 307610.5418 0.0000 307610.5418 307610.5418 0.0000 LINE MINIMIZER BRACKET: DX 8.65008e-06 1.7321e-06 DU -119.847 4.55935 DUDX -2.68814e+07 -261830 5.56056e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.16958e+08 TO 116958 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 72440.2063 69083.2150 10969.7794 5471.2955 -64.5630 121745.6454 0.0000 25767.8473 0.0000 305413.4259 0.0000 305413.4259 305413.4259 0.0000 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 72040.1008 68915.5580 10849.0379 5443.8559 -64.4179 121041.6597 0.0000 25767.7099 0.0000 303993.5043 0.0000 303993.5043 303993.5043 0.0000 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 71674.0647 68773.1583 10894.0824 5449.5352 -64.2774 120593.6388 0.0000 25767.5740 0.0000 303087.7760 0.0000 303087.7760 303087.7760 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 9.00024e+07 TO 90002.4 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 71410.1239 68722.0513 10197.3411 5374.3026 -64.2891 119839.9862 0.0000 25767.0330 0.0000 301246.5491 0.0000 301246.5491 301246.5491 0.0000 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 71155.8044 68670.6232 10130.5771 5342.0628 -64.2903 119510.5481 0.0000 25766.5398 0.0000 300511.8651 0.0000 300511.8651 300511.8651 0.0000 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 70913.0806 68628.5660 10462.9211 5347.6424 -64.2830 119440.9618 0.0000 25766.1022 0.0000 300494.9910 0.0000 300494.9910 300494.9910 0.0000 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 70686.0901 68598.8043 11054.3272 5380.0184 -64.2688 119616.6110 0.0000 25765.7296 0.0000 301037.3117 0.0000 301037.3117 301037.3117 0.0000 LINE MINIMIZER BRACKET: DX 2.96081e-05 2.96081e-05 DU -16.8742 542.321 DUDX -1.16537e+07 9.62209e+06 2.65037e+07 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 71025.9903 68647.0629 10264.5885 5340.8955 -64.2874 119444.1288 0.0000 25766.3012 0.0000 300424.6798 0.0000 300424.6798 300424.6798 0.0000 LINE MINIMIZER BRACKET: DX 1.56318e-05 1.39762e-05 DU -87.1853 70.3112 DUDX -1.16537e+07 248452 9.62209e+06 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 71038.8133 68649.2879 10246.6914 5340.5716 -64.2878 119447.7655 0.0000 25766.3242 0.0000 300425.1661 0.0000 300425.1661 300425.1661 0.0000 LINE MINIMIZER BRACKET: DX 1.56318e-06 1.39762e-05 DU -0.48635 70.3112 DUDX -873316 248452 9.62209e+06 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 71028.8338 68647.5542 10260.5350 5340.8156 -64.2875 119444.8792 0.0000 25766.3063 0.0000 300424.6365 0.0000 300424.6365 300424.6365 0.0000 LINE MINIMIZER BRACKET: DX 1.21616e-06 3.47025e-07 DU -0.529644 0.0432939 DUDX -873316 743.268 248452 LINE MINIMIZER REDUCING GRADIENT FROM 4.92745e+07 TO 49274.5 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 70443.6615 68565.6101 10046.6795 5284.9373 -64.2495 118631.6426 0.0000 25765.6089 0.0000 298673.8904 0.0000 298673.8904 298673.8904 0.0000 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 69896.9870 68494.5081 10616.7327 5306.3607 -64.2166 118192.6276 0.0000 25765.0198 0.0000 298208.0193 0.0000 298208.0193 298208.0193 0.0000 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 69391.5293 68439.9668 11654.0879 5402.8265 -64.1878 118084.1316 0.0000 25764.5488 0.0000 298672.9031 0.0000 298672.9031 298672.9031 0.0000 LINE MINIMIZER BRACKET: DX 5.08088e-05 5.08088e-05 DU -465.871 464.884 DUDX -2.04245e+07 767692 1.77819e+07 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 69949.8651 68500.9712 10534.5913 5300.9957 -64.2197 118221.3669 0.0000 25765.0737 0.0000 298208.6442 0.0000 298208.6442 298208.6442 0.0000 LINE MINIMIZER BRACKET: DX 5.08088e-06 5.08088e-05 DU -0.624918 464.884 DUDX -1.02324e+06 767692 1.77819e+07 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 69919.7251 68497.2732 10580.7798 5303.9590 -64.2180 118204.6117 0.0000 25765.0429 0.0000 298207.1737 0.0000 298207.1737 298207.1737 0.0000 LINE MINIMIZER BRACKET: DX 2.89125e-06 2.18963e-06 DU -1.47046 0.845543 DUDX -1.02324e+06 2909.42 767692 LINE MINIMIZER REDUCING GRADIENT FROM 4.14068e+07 TO 41406.8 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 69215.7404 68351.3505 10273.1774 5254.9170 -64.1431 117534.3977 0.0000 25764.4383 0.0000 296329.8781 0.0000 296329.8781 296329.8781 0.0000 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 68572.4120 68229.2179 10525.0695 5293.7172 -64.0682 117115.6059 0.0000 25763.9017 0.0000 295435.8559 0.0000 295435.8559 295435.8559 0.0000 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 67989.5115 68127.5337 11342.3147 5416.6851 -63.9921 116949.3899 0.0000 25763.4276 0.0000 295524.8704 0.0000 295524.8704 295524.8704 0.0000 LINE MINIMIZER BRACKET: DX 5.57394e-05 5.57394e-05 DU -894.022 89.0145 DUDX -2.58373e+07 -5.58462e+06 6.90909e+06 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 68338.5814 68187.1784 10808.5911 5334.0857 -64.0388 117019.9934 0.0000 25763.7105 0.0000 295388.1017 0.0000 295388.1017 295388.1017 0.0000 LINE MINIMIZER BRACKET: DX 2.16723e-05 3.40671e-05 DU -47.7542 136.769 DUDX -5.58462e+06 770230 6.90909e+06 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 68368.3491 68192.4528 10767.9671 5328.2207 -64.0426 117030.2061 0.0000 25763.7347 0.0000 295386.8880 0.0000 295386.8880 295386.8880 0.0000 LINE MINIMIZER BRACKET: DX 1.88656e-05 2.80671e-06 DU -48.9679 1.21369 DUDX -5.58462e+06 87096.8 770230 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 68388.4439 68196.0271 10741.1873 5324.3752 -64.0452 117037.4367 0.0000 25763.7512 0.0000 295387.1763 0.0000 295387.1763 295387.1763 0.0000 LINE MINIMIZER BRACKET: DX 1.88656e-06 2.80671e-06 DU -0.288305 1.21369 DUDX -395776 87096.8 770230 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 68371.9914 68193.0999 10763.0734 5327.5168 -64.0431 117031.4967 0.0000 25763.7378 0.0000 295386.8730 0.0000 295386.8730 295386.8730 0.0000 LINE MINIMIZER BRACKET: DX 1.54412e-06 3.42436e-07 DU -0.303305 0.0149992 DUDX -395776 831.035 87096.8 LINE MINIMIZER REDUCING GRADIENT FROM 9.54042e+07 TO 95404.2 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 67951.1559 68054.4639 10155.6136 5280.9800 -63.8958 116626.5893 0.0000 25763.8304 0.0000 293768.7372 0.0000 293768.7372 293768.7372 0.0000 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 67556.6251 67923.4343 9985.7633 5297.2105 -63.7465 116425.5669 0.0000 25764.1258 0.0000 292888.9793 0.0000 292888.9793 292888.9793 0.0000 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 67188.6818 67804.4359 9987.3064 5348.0532 -63.5958 116531.1808 0.0000 25764.5958 0.0000 292560.6581 0.0000 292560.6581 292560.6581 0.0000 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 66848.1643 67698.5202 11332.9286 5566.7492 -63.4464 117216.0829 0.0000 25765.2048 0.0000 294364.2037 0.0000 294364.2037 294364.2037 0.0000 LINE MINIMIZER BRACKET: DX 2.3292e-05 2.3292e-05 DU -328.321 1803.55 DUDX -2.62532e+07 -436177 2.87494e+08 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 67153.3772 67793.2852 9994.7044 5354.2918 -63.5807 116566.6953 0.0000 25764.6511 0.0000 292563.4243 0.0000 292563.4243 292563.4243 0.0000 LINE MINIMIZER BRACKET: DX 2.3292e-05 2.3292e-06 DU -328.321 2.76618 DUDX -2.62532e+07 -436177 2.84659e+06 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 67183.9242 67802.9300 9988.2213 5348.8802 -63.5938 116535.6236 0.0000 25764.6032 0.0000 292560.5887 0.0000 292560.5887 292560.5887 0.0000 LINE MINIMIZER BRACKET: DX 3.12832e-07 2.01637e-06 DU -0.0693983 2.83557 DUDX -436177 -7322.67 2.84659e+06 LINE MINIMIZER REDUCING GRADIENT FROM 9.53254e+07 TO 95325.4 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 66645.1453 67589.5360 10379.2680 5275.2929 -63.4654 115665.0037 0.0000 25764.9369 0.0000 291255.7175 0.0000 291255.7175 291255.7175 0.0000 LDB: ============= START OF LOAD BALANCING ============== 14.3595 LDB: ============== END OF LOAD BALANCING =============== 14.3595 LDB: =============== DONE WITH MIGRATION ================ 14.3596 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 0.0338169 s/step 0.391399 days/ns 81.8906 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 66137.7337 67385.6941 10844.6668 5301.6254 -63.3395 115060.4318 0.0000 25765.2615 0.0000 290432.0739 0.0000 290432.0739 290432.0739 0.0000 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 65665.1772 67201.2971 11588.5545 5373.5637 -63.2162 114774.0287 0.0000 25765.5712 0.0000 290304.9762 0.0000 290304.9762 290304.9762 0.0000 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 65232.7332 67040.7265 12401.8771 5458.8625 -63.0954 114931.2930 0.0000 25765.8720 0.0000 290768.2688 0.0000 290768.2688 290768.2688 0.0000 LINE MINIMIZER BRACKET: DX 2.85772e-05 2.85772e-05 DU -127.098 463.293 DUDX -1.51139e+07 5.43065e+06 2.84744e+07 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 65791.3209 67249.7482 11372.5974 5351.6000 -63.2498 114815.6644 0.0000 25765.4875 0.0000 290283.1687 0.0000 290283.1687 290283.1687 0.0000 LINE MINIMIZER BRACKET: DX 2.07219e-05 7.85534e-06 DU -148.905 21.8075 DUDX -1.51139e+07 133630 5.43065e+06 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 65825.0862 67262.8240 11316.5343 5346.0036 -63.2587 114831.6850 0.0000 25765.4653 0.0000 290284.3396 0.0000 290284.3396 290284.3396 0.0000 LINE MINIMIZER BRACKET: DX 2.07219e-06 7.85534e-06 DU -1.17095 21.8075 DUDX -1.26524e+06 133630 5.43065e+06 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 65794.6884 67251.0503 11366.9709 5351.0361 -63.2507 114817.1751 0.0000 25765.4853 0.0000 290283.1555 0.0000 290283.1555 290283.1555 0.0000 LINE MINIMIZER BRACKET: DX 1.86497e-06 2.07219e-07 DU -1.18418 0.013231 DUDX -1.26524e+06 -5889 133630 LINE MINIMIZER REDUCING GRADIENT FROM 1.45043e+08 TO 145043 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 65277.0083 67010.0644 10720.9277 5304.2374 -63.1294 114233.7487 0.0000 25765.6113 0.0000 288248.4685 0.0000 288248.4685 288248.4685 0.0000 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 64803.5757 66800.0282 10600.5534 5289.2193 -63.0094 113911.0995 0.0000 25765.7875 0.0000 287107.2543 0.0000 287107.2543 287107.2543 0.0000 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 64379.4612 66624.2891 10689.5718 5290.1418 -62.8903 113894.3822 0.0000 25766.0171 0.0000 286580.9730 0.0000 286580.9730 286580.9730 0.0000 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 64010.1081 66481.7880 10915.8224 5303.6712 -62.7716 114261.0478 0.0000 25766.2904 0.0000 286675.9562 0.0000 286675.9562 286675.9562 0.0000 LINE MINIMIZER BRACKET: DX 1.85695e-05 1.85695e-05 DU -526.281 94.9832 DUDX -4.42771e+07 -1.22367e+07 2.3468e+07 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 64242.6903 66570.3532 10754.9949 5293.5395 -62.8484 113974.7507 0.0000 25766.1093 0.0000 286539.5895 0.0000 286539.5895 286539.5895 0.0000 LINE MINIMIZER BRACKET: DX 6.54776e-06 1.20218e-05 DU -41.3835 136.367 DUDX -1.22367e+07 -308185 2.3468e+07 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 64218.3379 66560.8932 10768.7367 5294.3282 -62.8407 113994.9915 0.0000 25766.1267 0.0000 286540.5735 0.0000 286540.5735 286540.5735 0.0000 LINE MINIMIZER BRACKET: DX 6.54776e-06 1.20218e-06 DU -41.3835 0.983929 DUDX -1.22367e+07 -308185 1.94891e+06 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 64239.3455 66569.0513 10756.8432 5293.6444 -62.8474 113977.4154 0.0000 25766.1116 0.0000 286539.5641 0.0000 286539.5641 286539.5641 0.0000 LINE MINIMIZER BRACKET: DX 1.64424e-07 1.03775e-06 DU -0.0254683 1.0094 DUDX -308185 -809.142 1.94891e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.93664e+08 TO 193664 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 63779.1532 66405.1669 10784.2995 5304.5886 -62.7353 112667.2350 0.0000 25765.9753 0.0000 284643.6831 0.0000 284643.6831 284643.6831 0.0000 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 63374.5479 66268.0708 11023.0181 5333.2466 -62.6143 112043.3459 0.0000 25765.9006 0.0000 283745.5157 0.0000 283745.5157 283745.5157 0.0000 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 63028.1398 66157.1992 11371.1826 5367.3459 -62.4827 111836.1509 0.0000 25765.8791 0.0000 283463.4149 0.0000 283463.4149 283463.4149 0.0000 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 62744.1765 66071.0173 11844.5007 5409.6924 -62.3397 111971.5156 0.0000 25765.8865 0.0000 283744.4494 0.0000 283744.4494 283744.4494 0.0000 LINE MINIMIZER BRACKET: DX 1.35953e-05 1.35953e-05 DU -282.101 281.034 DUDX -4.13255e+07 -571471 4.30519e+07 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 62996.8508 66147.5035 11411.9929 5371.1349 -62.4689 111834.5167 0.0000 25765.8793 0.0000 283465.4090 0.0000 283465.4090 283465.4090 0.0000 LINE MINIMIZER BRACKET: DX 1.35953e-05 1.35953e-06 DU -282.101 1.99414 DUDX -4.13255e+07 -571471 3.51174e+06 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 63023.7158 66155.8251 11376.8290 5367.8720 -62.4807 111835.7200 0.0000 25765.8791 0.0000 283463.3603 0.0000 283463.3603 283463.3603 0.0000 LINE MINIMIZER BRACKET: DX 1.90588e-07 1.16894e-06 DU -0.0546151 2.04875 DUDX -571471 -1388.47 3.51174e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.78846e+08 TO 178846 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 62622.7759 65972.0439 10986.5447 5297.1257 -62.3340 111114.2405 0.0000 25765.7211 0.0000 281696.1176 0.0000 281696.1176 281696.1176 0.0000 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 62277.0371 65807.3956 10926.6781 5295.4346 -62.1783 110613.3652 0.0000 25765.6017 0.0000 280623.3340 0.0000 280623.3340 280623.3340 0.0000 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 61993.2493 65665.8968 10998.9988 5316.4721 -62.0141 110354.7812 0.0000 25765.5110 0.0000 280032.8951 0.0000 280032.8951 280032.8951 0.0000 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 61778.3005 65547.0647 11213.6892 5354.4685 -61.8426 110387.9849 0.0000 25765.4421 0.0000 279985.1073 0.0000 279985.1073 279985.1073 0.0000 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 61638.7541 65450.2938 11541.3534 5404.9884 -61.6647 110801.4284 0.0000 25765.3886 0.0000 280540.5420 0.0000 280540.5420 280540.5420 0.0000 LINE MINIMIZER BRACKET: DX 1.43246e-05 1.43246e-05 DU -47.7878 555.435 DUDX -2.30104e+07 1.69482e+07 6.18597e+07 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 61859.2950 65593.9937 11107.5322 5336.8066 -61.9151 110334.0652 0.0000 25765.4690 0.0000 279935.2466 0.0000 279935.2466 279935.2466 0.0000 LINE MINIMIZER BRACKET: DX 8.34024e-06 5.98434e-06 DU -97.6485 49.8607 DUDX -2.30104e+07 -184887 1.69482e+07 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 61850.6163 65589.1264 11117.1472 5338.4650 -61.9079 110336.7272 0.0000 25765.4663 0.0000 279935.6405 0.0000 279935.6405 279935.6405 0.0000 LINE MINIMIZER BRACKET: DX 8.34024e-06 5.98434e-07 DU -97.6485 0.393904 DUDX -2.30104e+07 -184887 1.50225e+06 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 61858.3372 65593.4582 11108.5750 5336.9872 -61.9143 110334.3286 0.0000 25765.4687 0.0000 279935.2405 0.0000 279935.2405 279935.2405 0.0000 LINE MINIMIZER BRACKET: DX 6.56156e-08 5.32818e-07 DU -0.00611097 0.400015 DUDX -184887 -210.237 1.50225e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.33237e+08 TO 133237 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 61405.1548 65414.4202 10854.7915 5307.6812 -61.7855 108982.1064 0.0000 25765.0458 0.0000 277667.4144 0.0000 277667.4144 277667.4144 0.0000 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 61019.2131 65256.7271 10687.4527 5291.4475 -61.6514 107991.6364 0.0000 25764.6819 0.0000 275949.5073 0.0000 275949.5073 275949.5073 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.88321e+07 TO 88832.1 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 60616.0949 65117.2810 10190.1586 5213.9078 -61.6005 106079.2172 0.0000 25763.9222 0.0000 272918.9812 0.0000 272918.9812 272918.9812 0.0000 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 60299.5323 64996.5357 10053.1759 5178.8983 -61.5379 105007.5974 0.0000 25763.1090 0.0000 271237.3106 0.0000 271237.3106 271237.3106 0.0000 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 60064.9339 64900.3022 10209.9145 5179.8903 -61.4641 104508.1301 0.0000 25762.2586 0.0000 270563.9655 0.0000 270563.9655 270563.9655 0.0000 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 59907.6081 64831.2197 10631.9369 5223.6113 -61.3795 104596.8749 0.0000 25761.3959 0.0000 270891.2672 0.0000 270891.2672 270891.2672 0.0000 LINE MINIMIZER BRACKET: DX 4.32111e-05 4.32111e-05 DU -673.345 327.302 DUDX -2.65243e+07 -4.73858e+06 2.18696e+07 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 60028.8012 64884.9209 10268.9670 5184.3817 -61.4487 104474.7928 0.0000 25762.0932 0.0000 270542.5082 0.0000 270542.5082 270542.5082 0.0000 LINE MINIMIZER BRACKET: DX 8.31471e-06 3.48964e-05 DU -21.4573 348.759 DUDX -4.73858e+06 -392298 2.18696e+07 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 60014.4808 64878.7710 10296.5431 5186.7395 -61.4421 104467.3033 0.0000 25762.0238 0.0000 270544.4193 0.0000 270544.4193 270544.4193 0.0000 LINE MINIMIZER BRACKET: DX 8.31471e-06 3.48964e-06 DU -21.4573 1.91104 DUDX -4.73858e+06 -392298 1.49495e+06 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 60025.7717 64883.6226 10274.5831 5184.8499 -61.4473 104472.9058 0.0000 25762.0787 0.0000 270542.3645 0.0000 270542.3645 270542.3645 0.0000 LINE MINIMIZER BRACKET: DX 7.28233e-07 2.7614e-06 DU -0.143737 2.05478 DUDX -392298 -2058.71 1.49495e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.15255e+07 TO 51525.5 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 59282.1579 64606.6922 9912.3489 5142.2314 -61.3422 103579.7716 0.0000 25761.3794 0.0000 268223.2391 0.0000 268223.2391 268223.2391 0.0000 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 58683.7585 64379.6382 10402.2032 5215.1660 -61.2343 103163.0706 0.0000 25760.6769 0.0000 267543.2790 0.0000 267543.2790 267543.2790 0.0000 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 58225.8024 64206.3451 12007.9335 5457.0706 -61.1234 103213.3523 0.0000 25759.9970 0.0000 268809.3774 0.0000 268809.3774 268809.3774 0.0000 LINE MINIMIZER BRACKET: DX 6.72681e-05 6.72681e-05 DU -679.96 1266.1 DUDX -2.05328e+07 1.64489e+06 2.6223e+07 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 58737.2187 64399.6002 10318.1579 5204.4879 -61.2452 103183.8863 0.0000 25760.7467 0.0000 267542.8525 0.0000 267542.8525 267542.8525 0.0000 LINE MINIMIZER BRACKET: DX 6.05413e-05 6.72681e-06 DU -680.387 0.426558 DUDX -2.05328e+07 -1.42097e+06 1.64489e+06 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 58711.4553 64389.9733 10356.7862 5209.4572 -61.2400 103173.3452 0.0000 25760.7133 0.0000 267540.4903 0.0000 267540.4903 267540.4903 0.0000 LINE MINIMIZER BRACKET: DX 3.21972e-06 3.50709e-06 DU -2.36214 2.78869 DUDX -1.42097e+06 -26053.4 1.64489e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.96337e+07 TO 69633.7 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 57984.1846 64148.3889 10053.0417 5238.8572 -61.0328 102679.8605 0.0000 25760.1299 0.0000 265803.4299 0.0000 265803.4299 265803.4299 0.0000 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 57364.3010 63959.8821 10429.3444 5508.0380 -60.8255 102589.2978 0.0000 25759.5111 0.0000 265549.5488 0.0000 265549.5488 265549.5488 0.0000 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 56848.3419 63824.9715 11162.4113 6038.8709 -60.6194 102959.5959 0.0000 25758.8592 0.0000 266532.4312 0.0000 266532.4312 266532.4312 0.0000 LINE MINIMIZER BRACKET: DX 4.15097e-05 4.15097e-05 DU -253.881 982.882 DUDX -2.06639e+07 1.08501e+07 4.08613e+07 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 57551.1280 64014.0407 10280.5587 5365.7093 -60.8918 102572.1294 0.0000 25759.7126 0.0000 265482.3870 0.0000 265482.3870 265482.3870 0.0000 LINE MINIMIZER BRACKET: DX 2.82368e-05 1.32729e-05 DU -321.043 67.1618 DUDX -2.06639e+07 -841398 1.08501e+07 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 57531.9672 64008.3833 10294.1891 5376.8671 -60.8851 102571.8278 0.0000 25759.6926 0.0000 265482.0420 0.0000 265482.0420 265482.0420 0.0000 LINE MINIMIZER BRACKET: DX 1.32729e-06 1.19456e-05 DU -0.345023 67.5068 DUDX -841398 324364 1.08501e+07 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 57537.2748 64009.9480 10290.3786 5373.7025 -60.8870 102571.8673 0.0000 25759.6981 0.0000 265481.9824 0.0000 265481.9824 265481.9824 0.0000 LINE MINIMIZER BRACKET: DX 9.58887e-07 3.68406e-07 DU -0.404598 0.0595743 DUDX -841398 -863.664 324364 LINE MINIMIZER REDUCING GRADIENT FROM 1.17824e+08 TO 117824 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 56991.5812 63790.4867 10017.6998 5157.6180 -60.7400 102306.6867 0.0000 25759.7506 0.0000 263963.0830 0.0000 263963.0830 263963.0830 0.0000 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 56522.8689 63610.0869 10385.6735 5184.3264 -60.5961 102329.5601 0.0000 25759.7712 0.0000 263731.6910 0.0000 263731.6910 263731.6910 0.0000 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 56132.3046 63472.5689 11322.2956 5284.4922 -60.4556 102697.4167 0.0000 25759.7462 0.0000 264608.3686 0.0000 264608.3686 264608.3686 0.0000 LINE MINIMIZER BRACKET: DX 2.34346e-05 2.34346e-05 DU -231.392 876.678 DUDX -3.5537e+07 1.85358e+07 5.59582e+07 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 56667.3055 63664.0167 10177.3848 5166.1562 -60.6427 102287.8863 0.0000 25759.7690 0.0000 263661.8758 0.0000 263661.8758 263661.8758 0.0000 LINE MINIMIZER BRACKET: DX 1.57897e-05 7.6449e-06 DU -301.207 69.8152 DUDX -3.5537e+07 -627338 1.85358e+07 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 56652.4912 63658.4168 10194.0972 5167.5130 -60.6380 102290.4974 0.0000 25759.7695 0.0000 263662.1471 0.0000 263662.1471 263662.1471 0.0000 LINE MINIMIZER BRACKET: DX 1.57897e-05 7.6449e-07 DU -301.207 0.271259 DUDX -3.5537e+07 -627338 1.33859e+06 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 56662.5654 63662.2232 10182.6206 5166.5786 -60.6412 102288.6834 0.0000 25759.7691 0.0000 263661.7991 0.0000 263661.7991 263661.7991 0.0000 LINE MINIMIZER BRACKET: DX 2.44152e-07 5.20338e-07 DU -0.0767025 0.347961 DUDX -627338 -685.877 1.33859e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.04936e+08 TO 104936 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 56195.5292 63452.5461 10104.7927 5163.4095 -60.5232 101853.2530 0.0000 25760.0350 0.0000 262469.0423 0.0000 262469.0423 262469.0423 0.0000 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 55783.9318 63268.4862 10373.2255 5209.2074 -60.4100 101709.5223 0.0000 25760.2130 0.0000 262044.1761 0.0000 262044.1761 262044.1761 0.0000 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 55433.3568 63115.7601 11491.3981 5318.1133 -60.3026 101978.2652 0.0000 25760.3193 0.0000 263036.9102 0.0000 263036.9102 263036.9102 0.0000 LINE MINIMIZER BRACKET: DX 2.221e-05 2.221e-05 DU -424.866 992.734 DUDX -3.58108e+07 4.16189e+06 7.90349e+07 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 55822.4485 63285.3932 10323.7331 5202.4402 -60.4211 101708.2160 0.0000 25760.1985 0.0000 262042.0084 0.0000 262042.0084 262042.0084 0.0000 LINE MINIMIZER BRACKET: DX 1.9989e-05 2.221e-06 DU -427.034 2.16779 DUDX -3.58108e+07 -2.07761e+06 4.16189e+06 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 55809.2777 63279.6049 10339.6387 5204.6714 -60.4173 101708.2226 0.0000 25760.2036 0.0000 262041.2016 0.0000 262041.2016 262041.2016 0.0000 LINE MINIMIZER BRACKET: DX 7.55552e-07 1.46545e-06 DU -0.806802 2.97459 DUDX -2.07761e+06 -43470.7 4.16189e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.03251e+08 TO 103251 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 55399.1674 63057.4861 10211.0041 5168.9575 -60.2948 101298.4053 0.0000 25760.3205 0.0000 260835.0461 0.0000 260835.0461 260835.0461 0.0000 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 55051.5656 62860.3722 10559.7701 5172.3474 -60.1747 101225.4995 0.0000 25760.4262 0.0000 260569.8063 0.0000 260569.8063 260569.8063 0.0000 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 54769.7838 62695.4971 11091.8599 5192.4042 -60.0570 101552.7939 0.0000 25760.5271 0.0000 261002.8089 0.0000 261002.8089 261002.8089 0.0000 LINE MINIMIZER BRACKET: DX 2.07485e-05 2.07485e-05 DU -265.24 433.003 DUDX -2.71419e+07 2.37504e+06 4.09803e+07 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 55083.4188 62878.6508 10518.6076 5171.2280 -60.1865 101216.1907 0.0000 25760.4159 0.0000 260568.3253 0.0000 260568.3253 260568.3253 0.0000 LINE MINIMIZER BRACKET: DX 1.86736e-05 2.07485e-06 DU -266.721 1.48095 DUDX -2.71419e+07 -929726 2.37504e+06 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 55074.3425 62873.4475 10530.0691 5171.5284 -60.1832 101218.4272 0.0000 25760.4189 0.0000 260568.0504 0.0000 260568.0504 260568.0504 0.0000 LINE MINIMIZER BRACKET: DX 5.86873e-07 1.48797e-06 DU -0.2749 1.75585 DUDX -929726 -5803.73 2.37504e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.11418e+08 TO 111418 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 54750.8158 62659.6799 10163.6113 5115.2245 -60.0394 100509.6630 0.0000 25760.7625 0.0000 258899.7175 0.0000 258899.7175 258899.7175 0.0000 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 54504.0676 62481.5865 10039.2068 5085.3496 -59.8991 100016.1961 0.0000 25761.1672 0.0000 257827.6746 0.0000 257827.6746 257827.6746 0.0000 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 54334.2589 62339.3731 10081.4852 5078.7721 -59.7612 99731.8025 0.0000 25761.6316 0.0000 257267.5622 0.0000 257267.5622 257267.5622 0.0000 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 54240.8140 62232.2121 10317.8341 5096.0393 -59.6245 99661.4159 0.0000 25762.1260 0.0000 257250.8169 0.0000 257250.8169 257250.8169 0.0000 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 54222.0848 62158.3753 11008.2835 5149.2053 -59.4877 99822.7620 0.0000 25762.6306 0.0000 258063.8539 0.0000 258063.8539 258063.8539 0.0000 LINE MINIMIZER BRACKET: DX 1.85865e-05 1.85865e-05 DU -16.7453 813.037 DUDX -1.64036e+07 1.6766e+07 7.67106e+07 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 54275.7093 62278.7691 10174.1675 5084.5805 -59.6893 99667.3491 0.0000 25761.8892 0.0000 257182.7754 0.0000 257182.7754 257182.7754 0.0000 LINE MINIMIZER BRACKET: DX 9.76715e-06 8.81931e-06 DU -84.7868 68.0415 DUDX -1.64036e+07 -596967 1.6766e+07 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 54271.4555 62273.7678 10185.5488 5085.4419 -59.6828 99664.4898 0.0000 25761.9127 0.0000 257182.9336 0.0000 257182.9336 257182.9336 0.0000 LINE MINIMIZER BRACKET: DX 9.76715e-06 8.81931e-07 DU -84.7868 0.158263 DUDX -1.64036e+07 -596967 960876 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 54274.0538 62276.8373 10178.4755 5084.9047 -59.6868 99666.1911 0.0000 25761.8982 0.0000 257182.6738 0.0000 257182.6738 257182.6738 0.0000 LINE MINIMIZER BRACKET: DX 3.39047e-07 5.42884e-07 DU -0.101581 0.259844 DUDX -596967 -1579.73 960876 LINE MINIMIZER REDUCING GRADIENT FROM 7.8347e+07 TO 78347 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 54087.2631 62117.1667 10055.0523 5055.3637 -59.5041 98625.3805 0.0000 25762.3981 0.0000 255643.1203 0.0000 255643.1203 255643.1203 0.0000 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 53987.5674 61988.8252 10254.6385 5058.3267 -59.3230 97886.1031 0.0000 25762.8420 0.0000 254878.9799 0.0000 254878.9799 254878.9799 0.0000 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 53974.3978 61896.4679 10548.0017 5083.2180 -59.1421 97420.9244 0.0000 25763.2052 0.0000 254627.0728 0.0000 254627.0728 254627.0728 0.0000 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 54045.2280 61845.7572 10942.5589 5130.7744 -58.9604 97228.9157 0.0000 25763.4787 0.0000 254897.7524 0.0000 254897.7524 254897.7524 0.0000 LINE MINIMIZER BRACKET: DX 2.68816e-05 2.68816e-05 DU -251.907 270.68 DUDX -1.86597e+07 94144.9 2.03314e+07 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 53971.8767 61903.9263 10514.5096 5079.7359 -59.1603 97455.3597 0.0000 25763.1730 0.0000 254629.4208 0.0000 254629.4208 254629.4208 0.0000 LINE MINIMIZER BRACKET: DX 2.68816e-06 2.68816e-05 DU -2.34796 270.68 DUDX -1.83825e+06 94144.9 2.03314e+07 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 53974.1078 61897.1950 10544.6067 5082.8596 -59.1440 97424.2464 0.0000 25763.2021 0.0000 254627.0736 0.0000 254627.0736 254627.0736 0.0000 LINE MINIMIZER BRACKET: DX 2.68816e-07 2.68816e-05 DU -0.000779237 270.68 DUDX -99849.1 94144.9 2.03314e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.33596e+08 TO 133596 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 53836.5875 61743.4645 10064.9332 5071.4287 -58.9268 96739.4813 0.0000 25763.5727 0.0000 253160.5411 0.0000 253160.5411 253160.5411 0.0000 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 53764.6621 61604.2262 10189.9079 5087.5676 -58.7096 96316.0376 0.0000 25764.0585 0.0000 252667.7502 0.0000 252667.7502 252667.7502 0.0000 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 53760.6089 61477.3135 10666.2048 5120.5593 -58.4913 96212.8322 0.0000 25764.6299 0.0000 252943.6572 0.0000 252943.6572 252943.6572 0.0000 LINE MINIMIZER BRACKET: DX 1.63667e-05 1.63667e-05 DU -492.791 275.907 DUDX -5.44821e+07 -6.00798e+06 3.82828e+07 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 53760.1950 61586.9006 10235.9248 5090.9632 -58.6811 96282.2030 0.0000 25764.1295 0.0000 252661.6351 0.0000 252661.6351 252661.6351 0.0000 LINE MINIMIZER BRACKET: DX 2.15017e-06 1.42165e-05 DU -6.11513 282.022 DUDX -6.00798e+06 307259 3.82828e+07 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 53760.5889 61588.6242 10231.0371 5090.6110 -58.6839 96285.3370 0.0000 25764.1223 0.0000 252661.6365 0.0000 252661.6365 252661.6365 0.0000 LINE MINIMIZER BRACKET: DX 2.15017e-07 1.42165e-05 DU -0.00142287 282.022 DUDX -320599 307259 3.82828e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.07618e+08 TO 107618 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 53476.2996 61398.6498 9890.5505 5072.4408 -58.4926 95523.8901 0.0000 25764.7247 0.0000 251068.0629 0.0000 251068.0629 251068.0629 0.0000 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 53249.0334 61233.8040 9836.1463 5069.5234 -58.2970 95022.6300 0.0000 25765.3768 0.0000 250118.2168 0.0000 250118.2168 250118.2168 0.0000 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 53081.7300 61099.7352 9893.6999 5082.1891 -58.0954 94801.0996 0.0000 25766.0636 0.0000 249666.4219 0.0000 249666.4219 249666.4219 0.0000 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 52977.4299 60996.1694 10050.3885 5111.9223 -57.8863 94907.5373 0.0000 25766.7704 0.0000 249752.3314 0.0000 249752.3314 249752.3314 0.0000 LINE MINIMIZER BRACKET: DX 1.93044e-05 1.93044e-05 DU -451.795 85.9095 DUDX -3.63725e+07 -1.00512e+07 1.97304e+07 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 53038.2933 61060.4617 9936.8689 5090.4277 -58.0239 94797.3925 0.0000 25766.3070 0.0000 249631.7271 0.0000 249631.7271 249631.7271 0.0000 LINE MINIMIZER BRACKET: DX 6.69011e-06 1.26143e-05 DU -34.6949 120.604 DUDX -1.00512e+07 -243996 1.97304e+07 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 53030.9615 61053.4632 9946.3307 5092.2171 -58.0103 94801.3027 0.0000 25766.3530 0.0000 249632.6179 0.0000 249632.6179 249632.6179 0.0000 LINE MINIMIZER BRACKET: DX 6.69011e-06 1.26143e-06 DU -34.6949 0.890826 DUDX -1.00512e+07 -243996 1.65951e+06 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 53037.3366 61059.5559 9938.0602 5090.6532 -58.0222 94797.8106 0.0000 25766.3129 0.0000 249631.7072 0.0000 249631.7072 249631.7072 0.0000 LINE MINIMIZER BRACKET: DX 1.61958e-07 1.09947e-06 DU -0.0198246 0.91065 DUDX -243996 -615.955 1.65951e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.51526e+08 TO 151526 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 52706.0224 60928.5534 9870.9435 5092.4529 -57.8656 93764.7724 0.0000 25766.7523 0.0000 248071.6313 0.0000 248071.6313 248071.6313 0.0000 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 52439.3088 60825.0978 9897.4364 5113.2242 -57.7054 93207.2651 0.0000 25767.1871 0.0000 247191.8139 0.0000 247191.8139 247191.8139 0.0000 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 52240.5363 60746.8347 10035.3522 5171.2651 -57.5427 93045.2565 0.0000 25767.6166 0.0000 246949.3188 0.0000 246949.3188 246949.3188 0.0000 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 52112.4300 60689.7334 10402.8142 5349.7066 -57.3784 93411.2874 0.0000 25768.0465 0.0000 247676.6397 0.0000 247676.6397 247676.6397 0.0000 LINE MINIMIZER BRACKET: DX 1.33352e-05 1.33352e-05 DU -242.495 727.321 DUDX -4.3192e+07 1.03551e+07 1.10424e+08 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 52271.4227 60759.3010 9999.2410 5155.8238 -57.5724 93042.8241 0.0000 25767.5387 0.0000 246938.5789 0.0000 246938.5789 246938.5789 0.0000 LINE MINIMIZER BRACKET: DX 1.0916e-05 2.41921e-06 DU -253.235 10.7399 DUDX -4.3192e+07 -1.25555e+06 1.03551e+07 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 52267.9044 60757.8910 10002.9230 5157.3785 -57.5691 93042.3311 0.0000 25767.5473 0.0000 246938.4062 0.0000 246938.4062 246938.4062 0.0000 LINE MINIMIZER BRACKET: DX 2.66678e-07 2.15253e-06 DU -0.172756 10.9126 DUDX -1.25555e+06 -38102.8 1.03551e+07 LINE MINIMIZER REDUCING GRADIENT FROM 9.28584e+07 TO 92858.4 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 51777.3514 60622.8928 9791.0491 5088.5291 -57.4103 92364.3417 0.0000 25768.6309 0.0000 245355.3847 0.0000 245355.3847 245355.3847 0.0000 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 51365.2621 60501.7832 10186.4491 5317.8350 -57.2510 91883.4645 0.0000 25769.7458 0.0000 244967.2887 0.0000 244967.2887 244967.2887 0.0000 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 51034.0390 60387.3965 10840.4858 5614.3473 -57.0913 91597.0809 0.0000 25770.8987 0.0000 245187.1569 0.0000 245187.1569 245187.1569 0.0000 LINE MINIMIZER BRACKET: DX 2.19487e-05 2.19487e-05 DU -388.096 219.868 DUDX -5.85516e+07 2.69246e+07 1.35539e+06 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 51481.2117 60538.0953 9915.6742 5171.2394 -57.2991 92008.1597 0.0000 25769.4059 0.0000 244826.4870 0.0000 244826.4870 244826.4870 0.0000 LINE MINIMIZER BRACKET: DX 1.53246e-05 6.62416e-06 DU -528.898 140.802 DUDX -5.85516e+07 7.04397e+06 2.69246e+07 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 51509.0790 60546.4680 9870.3115 5146.4515 -57.3102 92039.5189 0.0000 25769.3276 0.0000 244823.8463 0.0000 244823.8463 244823.8463 0.0000 LINE MINIMIZER BRACKET: DX 1.37921e-05 1.53246e-06 DU -531.538 2.64065 DUDX -5.85516e+07 -3.69452e+06 7.04397e+06 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 0.032916 s/step 0.380973 days/ns 81.8906 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 51499.5332 60543.6144 9884.6554 5154.3158 -57.3065 92028.7203 0.0000 25769.3543 0.0000 244822.8869 0.0000 244822.8869 244822.8869 0.0000 LINE MINIMIZER BRACKET: DX 5.22522e-07 1.00994e-06 DU -0.959396 3.60005 DUDX -3.69452e+06 20839.3 7.04397e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.8133e+08 TO 381330 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 51181.1931 60409.5982 9720.1515 5107.0892 -57.2020 91347.6796 0.0000 25770.5940 0.0000 243479.1035 0.0000 243479.1035 243479.1035 0.0000 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 50905.2536 60290.0867 9804.4380 5108.1961 -57.0972 90846.0249 0.0000 25771.8013 0.0000 242668.7034 0.0000 242668.7034 242668.7034 0.0000 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 50672.7427 60188.7175 9999.7822 5106.4730 -56.9913 90504.2678 0.0000 25772.9824 0.0000 242187.9743 0.0000 242187.9743 242187.9743 0.0000 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 50486.0078 60103.9638 10290.0961 5109.4421 -56.8835 90314.5096 0.0000 25774.1423 0.0000 242021.2782 0.0000 242021.2782 242021.2782 0.0000 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 50348.4938 60034.9995 10633.9286 5121.3103 -56.7733 90278.2176 0.0000 25775.2881 0.0000 242135.4646 0.0000 242135.4646 242135.4646 0.0000 LINE MINIMIZER BRACKET: DX 9.77933e-06 9.77933e-06 DU -166.696 114.186 DUDX -3.25905e+07 -2.13077e+06 2.51339e+07 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 50469.9769 60096.3613 10322.8469 5110.1405 -56.8726 90303.8759 0.0000 25774.2573 0.0000 242020.5862 0.0000 242020.5862 242020.5862 0.0000 LINE MINIMIZER BRACKET: DX 9.77933e-07 8.80139e-06 DU -0.692033 114.878 DUDX -2.13077e+06 709682 2.51339e+07 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 50473.9440 60098.2499 10314.6001 5109.9573 -56.8753 90306.3944 0.0000 25774.2285 0.0000 242020.4990 0.0000 242020.4990 242020.4990 0.0000 LINE MINIMIZER BRACKET: DX 7.33099e-07 2.44834e-07 DU -0.7792 0.087167 DUDX -2.13077e+06 1750.19 709682 LINE MINIMIZER REDUCING GRADIENT FROM 8.59117e+07 TO 85911.7 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 50014.5158 59894.7849 9725.2792 5066.7731 -56.7499 89421.3973 0.0000 25775.9331 0.0000 239841.9335 0.0000 239841.9335 239841.9335 0.0000 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 49612.6737 59697.7246 9677.6443 5078.6651 -56.6237 88848.5398 0.0000 25777.5806 0.0000 238636.2045 0.0000 238636.2045 238636.2045 0.0000 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 49272.2823 59516.4086 9866.2413 5115.3860 -56.4973 88593.1065 0.0000 25779.1695 0.0000 238086.0968 0.0000 238086.0968 238086.0968 0.0000 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 48997.9352 59353.4821 10217.5493 5164.4874 -56.3715 88724.6545 0.0000 25780.7006 0.0000 238182.4376 0.0000 238182.4376 238182.4376 0.0000 LINE MINIMIZER BRACKET: DX 3.61851e-05 3.61851e-05 DU -550.108 96.3408 DUDX -2.3844e+07 -6.55514e+06 1.25468e+07 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 49166.9112 59456.2977 9974.7554 5131.8043 -56.4525 88589.3322 0.0000 25779.7206 0.0000 238042.3689 0.0000 238042.3689 238042.3689 0.0000 LINE MINIMIZER BRACKET: DX 1.28666e-05 2.33185e-05 DU -43.7279 140.069 DUDX -6.55514e+06 -192842 1.25468e+07 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 49148.7251 59445.6583 9996.4300 5134.9156 -56.4444 88594.1998 0.0000 25779.8196 0.0000 238043.3040 0.0000 238043.3040 238043.3040 0.0000 LINE MINIMIZER BRACKET: DX 1.28666e-05 2.33185e-06 DU -43.7279 0.935135 DUDX -6.55514e+06 -192842 997385 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 49163.9393 59454.5649 9978.2338 5132.3068 -56.4512 88590.0019 0.0000 25779.7367 0.0000 238042.3322 0.0000 238042.3322 238042.3322 0.0000 LINE MINIMIZER BRACKET: DX 3.786e-07 1.95325e-06 DU -0.0367076 0.971843 DUDX -192842 -570.89 997385 LINE MINIMIZER REDUCING GRADIENT FROM 9.95717e+07 TO 99571.7 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 48812.4877 59224.1322 9539.2426 5020.9641 -56.3734 88137.2407 0.0000 25781.1128 0.0000 236458.8067 0.0000 236458.8067 236458.8067 0.0000 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 48535.5945 59014.8323 9621.0732 4973.6981 -56.2939 87983.4743 0.0000 25782.4206 0.0000 235854.7992 0.0000 235854.7992 235854.7992 0.0000 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 48339.5330 58835.0488 9907.4749 4954.8430 -56.2123 88236.1246 0.0000 25783.6498 0.0000 236000.4619 0.0000 236000.4619 236000.4619 0.0000 LINE MINIMIZER BRACKET: DX 2.67175e-05 2.67175e-05 DU -604.007 145.663 DUDX -3.63032e+07 -9.23987e+06 2.17237e+07 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 48464.9261 58955.1223 9691.9996 4965.0838 -56.2684 88010.1012 0.0000 25782.8161 0.0000 235813.7807 0.0000 235813.7807 235813.7807 0.0000 LINE MINIMIZER BRACKET: DX 8.40148e-06 1.8316e-05 DU -41.0185 186.681 DUDX -9.23987e+06 -435571 2.17237e+07 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 48450.6008 58942.4967 9709.9116 4963.5441 -56.2628 88021.6180 0.0000 25782.9012 0.0000 235814.8096 0.0000 235814.8096 235814.8096 0.0000 LINE MINIMIZER BRACKET: DX 8.40148e-06 1.8316e-06 DU -41.0185 1.02889 DUDX -9.23987e+06 -435571 1.56495e+06 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 48461.7645 58952.3533 9695.8383 4964.7375 -56.2672 88012.4320 0.0000 25782.8347 0.0000 235813.6931 0.0000 235813.6931 235813.6931 0.0000 LINE MINIMIZER BRACKET: DX 3.9997e-07 1.43163e-06 DU -0.0875168 1.11641 DUDX -435571 -1649.33 1.56495e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.53478e+07 TO 65347.8 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 48005.8844 58669.0636 9605.1622 4911.4323 -56.2172 87000.1512 0.0000 25784.3594 0.0000 233919.8359 0.0000 233919.8359 233919.8359 0.0000 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 47680.3202 58426.5471 9937.2125 4913.9983 -56.1743 86653.2250 0.0000 25785.8891 0.0000 233341.0179 0.0000 233341.0179 233341.0179 0.0000 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 47488.2299 58231.4471 10516.4929 4950.1631 -56.1393 86969.1476 0.0000 25787.4121 0.0000 233886.7533 0.0000 233886.7533 233886.7533 0.0000 LINE MINIMIZER BRACKET: DX 4.71305e-05 4.71305e-05 DU -578.818 545.735 DUDX -2.40314e+07 -695375 2.46626e+07 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 47655.0456 58404.8734 9984.4002 4916.2564 -56.1704 86652.8283 0.0000 25786.0418 0.0000 233343.2753 0.0000 233343.2753 233343.2753 0.0000 LINE MINIMIZER BRACKET: DX 4.71305e-05 4.71305e-06 DU -578.818 2.25746 DUDX -2.40314e+07 -695375 1.6573e+06 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 47672.6981 58420.0805 9950.9285 4914.6326 -56.1731 86652.4307 0.0000 25785.9342 0.0000 233340.5315 0.0000 233340.5315 233340.5315 0.0000 LINE MINIMIZER BRACKET: DX 1.39538e-06 3.31767e-06 DU -0.486371 2.74383 DUDX -695375 -1302.7 1.6573e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.47055e+07 TO 74705.5 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 47243.0907 58142.7434 9713.4275 4900.8712 -56.1569 85537.4805 0.0000 25787.2837 0.0000 231268.7400 0.0000 231268.7400 231268.7400 0.0000 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 46933.0392 57896.4225 9966.2561 4923.2879 -56.1386 85036.8124 0.0000 25788.5983 0.0000 230488.2778 0.0000 230488.2778 230488.2778 0.0000 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 46743.5991 57684.3018 10582.1669 4965.9818 -56.1173 85020.6056 0.0000 25789.8865 0.0000 230730.4244 0.0000 230730.4244 230730.4244 0.0000 LINE MINIMIZER BRACKET: DX 3.87285e-05 3.87285e-05 DU -780.462 242.147 DUDX -3.56488e+07 -5.84278e+06 1.76318e+07 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 46876.1795 57841.9038 10089.8077 4932.2327 -56.1337 84989.6119 0.0000 25788.9120 0.0000 230462.5139 0.0000 230462.5139 230462.5139 0.0000 LINE MINIMIZER BRACKET: DX 9.3542e-06 2.93743e-05 DU -25.7639 267.911 DUDX -5.84278e+06 269267 1.76318e+07 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 46881.5484 57847.2643 10076.5924 4931.2922 -56.1342 84993.0959 0.0000 25788.8808 0.0000 230462.5397 0.0000 230462.5397 230462.5397 0.0000 LINE MINIMIZER BRACKET: DX 9.3542e-07 2.93743e-05 DU -0.0257696 267.911 DUDX -324785 269267 1.76318e+07 LINE MINIMIZER REDUCING GRADIENT FROM 7.64497e+07 TO 76449.7 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 46450.3471 57594.8228 9648.1930 4871.1732 -56.0881 84140.8319 0.0000 25790.4935 0.0000 228439.7734 0.0000 228439.7734 228439.7734 0.0000 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 46160.0802 57384.0555 9701.9949 4851.0673 -56.0371 83713.7399 0.0000 25792.1139 0.0000 227547.0145 0.0000 227547.0145 227547.0145 0.0000 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 46013.0007 57217.6336 10062.6085 4865.8921 -55.9823 83719.2767 0.0000 25793.7468 0.0000 227616.1760 0.0000 227616.1760 227616.1760 0.0000 LINE MINIMIZER BRACKET: DX 3.76181e-05 3.76181e-05 DU -892.759 69.1615 DUDX -3.69921e+07 -1.0987e+07 1.51116e+07 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 46079.4233 57307.3446 9820.4378 4853.1648 -56.0141 83660.0112 0.0000 25792.8113 0.0000 227457.1790 0.0000 227457.1790 227457.1790 0.0000 LINE MINIMIZER BRACKET: DX 1.61128e-05 2.15053e-05 DU -89.8355 158.997 DUDX -1.0987e+07 -121152 1.51116e+07 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 46070.6548 57297.7243 9840.3052 4853.9266 -56.0109 83658.9983 0.0000 25792.9047 0.0000 227458.5028 0.0000 227458.5028 227458.5028 0.0000 LINE MINIMIZER BRACKET: DX 1.61128e-05 2.15053e-06 DU -89.8355 1.32384 DUDX -1.0987e+07 -121152 1.3536e+06 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 46078.5252 57306.3760 9822.3816 4853.2359 -56.0137 83659.8432 0.0000 25792.8206 0.0000 227457.1688 0.0000 227457.1688 227457.1688 0.0000 LINE MINIMIZER BRACKET: DX 2.15053e-07 1.93548e-06 DU -0.0102315 1.33408 DUDX -121152 25978.6 1.3536e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.90312e+07 TO 59031.2 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 45579.8147 57086.7933 9537.5474 4795.7306 -55.9737 82555.3896 0.0000 25794.0901 0.0000 225293.3920 0.0000 225293.3920 225293.3920 0.0000 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 45223.3470 56912.3071 9486.7128 4769.7814 -55.9355 81861.0969 0.0000 25795.4111 0.0000 223992.7207 0.0000 223992.7207 223992.7207 0.0000 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 45003.7636 56782.8412 9723.3363 4775.8061 -55.9003 81559.6639 0.0000 25796.7918 0.0000 223586.3025 0.0000 223586.3025 223586.3025 0.0000 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 44915.6586 56693.0602 11849.6598 4971.1496 -55.8693 81705.9518 0.0000 25798.2381 0.0000 225877.8489 0.0000 225877.8489 225877.8489 0.0000 LINE MINIMIZER BRACKET: DX 4.57034e-05 4.57034e-05 DU -406.418 2291.55 DUDX -1.89788e+07 1.67924e+06 1.3718e+08 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 45019.7209 56793.8075 9684.4824 4773.7278 -55.9037 81571.2114 0.0000 25796.6505 0.0000 223583.6968 0.0000 223583.6968 223583.6968 0.0000 LINE MINIMIZER BRACKET: DX 4.11331e-05 4.57034e-06 DU -409.024 2.60568 DUDX -1.89788e+07 -531483 1.67924e+06 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 45015.7510 56791.1225 9693.5208 4774.1979 -55.9029 81568.0284 0.0000 25796.6846 0.0000 223583.4025 0.0000 223583.4025 223583.4025 0.0000 LINE MINIMIZER BRACKET: DX 1.1025e-06 3.46784e-06 DU -0.294349 2.90003 DUDX -531483 -2261.56 1.67924e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.85854e+07 TO 88585.4 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 44605.4746 56612.2966 9801.9136 4774.0150 -55.8877 80731.5893 0.0000 25798.5118 0.0000 222267.9132 0.0000 222267.9132 222267.9132 0.0000 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 44321.3726 56471.7492 10188.4990 4798.5566 -55.8686 80268.6215 0.0000 25800.3776 0.0000 221793.3079 0.0000 221793.3079 221793.3079 0.0000 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 44168.0512 56395.7482 10560.2694 4846.5771 -55.8470 80195.3711 0.0000 25802.2820 0.0000 221912.4519 0.0000 221912.4519 221912.4519 0.0000 LINE MINIMIZER BRACKET: DX 3.10742e-05 3.10742e-05 DU -474.605 119.144 DUDX -2.08481e+07 -7.15393e+06 1.56925e+07 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 44256.7595 56439.7944 10302.7114 4810.5615 -55.8618 80200.0520 0.0000 25800.9932 0.0000 221755.0102 0.0000 221755.0102 221755.0102 0.0000 LINE MINIMIZER BRACKET: DX 1.01156e-05 2.09586e-05 DU -38.2977 157.442 DUDX -7.15393e+06 -304981 1.56925e+07 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 44245.1240 56434.0461 10326.9633 4813.4460 -55.8603 80191.0966 0.0000 25801.1212 0.0000 221755.9370 0.0000 221755.9370 221755.9370 0.0000 LINE MINIMIZER BRACKET: DX 1.01156e-05 2.09586e-06 DU -38.2977 0.926785 DUDX -7.15393e+06 -304981 1.19354e+06 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 44254.3357 56438.5969 10307.6400 4811.1384 -55.8615 80198.0759 0.0000 25801.0194 0.0000 221754.9447 0.0000 221754.9447 221754.9447 0.0000 LINE MINIMIZER BRACKET: DX 4.27741e-07 1.66812e-06 DU -0.0654933 0.992278 DUDX -304981 -1175.65 1.19354e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.48628e+07 TO 74862.8 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 43880.7482 56282.2754 9998.5877 4782.4018 -55.8397 79293.7571 0.0000 25803.3325 0.0000 219985.2629 0.0000 219985.2629 219985.2629 0.0000 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 43593.9263 56165.5218 9921.4941 4783.4378 -55.8161 78615.7244 0.0000 25805.6947 0.0000 218829.9831 0.0000 218829.9831 218829.9831 0.0000 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 43399.4489 56086.8998 10037.9279 4815.3291 -55.7916 78164.9690 0.0000 25808.1111 0.0000 218256.8942 0.0000 218256.8942 218256.8942 0.0000 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 43303.6033 56044.1352 10334.9322 4884.8446 -55.7676 77967.4488 0.0000 25810.5776 0.0000 218289.7742 0.0000 218289.7742 218289.7742 0.0000 LINE MINIMIZER BRACKET: DX 3.01746e-05 3.01746e-05 DU -573.089 32.88 DUDX -2.86325e+07 -9.23036e+06 1.18921e+07 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 43344.0073 56063.4950 10148.6019 4841.1960 -55.7808 78042.5047 0.0000 25809.2091 0.0000 218193.2333 0.0000 218193.2333 218193.2333 0.0000 LINE MINIMIZER BRACKET: DX 1.34943e-05 1.66803e-05 DU -63.6609 96.5409 DUDX -9.23036e+06 -134496 1.18921e+07 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 43338.5525 56061.0890 10164.7596 4844.9553 -55.7794 78031.0503 0.0000 25809.3454 0.0000 218193.9727 0.0000 218193.9727 218193.9727 0.0000 LINE MINIMIZER BRACKET: DX 1.34943e-05 1.66803e-06 DU -63.6609 0.73944 DUDX -9.23036e+06 -134496 1.02245e+06 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 43343.3565 56063.2095 10150.4544 4841.6270 -55.7806 78041.1286 0.0000 25809.2249 0.0000 218193.2202 0.0000 218193.2202 218193.2202 0.0000 LINE MINIMIZER BRACKET: DX 1.94137e-07 1.4739e-06 DU -0.013079 0.752519 DUDX -134496 -273.008 1.02245e+06 LINE MINIMIZER REDUCING GRADIENT FROM 9.21417e+07 TO 92141.7 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 43071.1089 55918.7960 9888.2896 4801.1484 -55.7619 77281.0935 0.0000 25812.3649 0.0000 216717.0393 0.0000 216717.0393 216717.0393 0.0000 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 42916.2730 55811.8004 10134.1724 4787.3569 -55.7430 76866.6085 0.0000 25815.5684 0.0000 216276.0365 0.0000 216276.0365 216276.0365 0.0000 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 42884.2825 55746.3941 10596.8587 4797.9522 -55.7249 76948.0423 0.0000 25818.8276 0.0000 216736.6325 0.0000 216736.6325 216736.6325 0.0000 LINE MINIMIZER BRACKET: DX 2.59347e-05 2.59347e-05 DU -441.003 460.596 DUDX -3.33463e+07 -751023 3.85216e+07 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 42907.4508 55803.3904 10171.8507 4787.2679 -55.7412 76848.3894 0.0000 25815.8921 0.0000 216278.5001 0.0000 216278.5001 216278.5001 0.0000 LINE MINIMIZER BRACKET: DX 2.59347e-05 2.59347e-06 DU -441.003 2.4636 DUDX -3.33463e+07 -751023 2.6632e+06 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 42914.2195 55809.9077 10142.3101 4787.3159 -55.7426 76862.1700 0.0000 25815.6398 0.0000 216275.8204 0.0000 216275.8204 216275.8204 0.0000 LINE MINIMIZER BRACKET: DX 5.72549e-07 2.02092e-06 DU -0.216159 2.67976 DUDX -751023 -3519.75 2.6632e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.4462e+07 TO 74462 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 42548.5512 55613.6774 9976.5962 4733.0128 -55.6927 75761.9550 0.0000 25819.3524 0.0000 214397.4523 0.0000 214397.4523 214397.4523 0.0000 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 42315.6961 55459.8552 10088.6097 4734.6740 -55.6433 75079.5547 0.0000 25823.0552 0.0000 213445.8015 0.0000 213445.8015 213445.8015 0.0000 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 42218.7478 55350.5080 10423.0104 4769.4141 -55.5939 74805.4966 0.0000 25826.7529 0.0000 213338.3359 0.0000 213338.3359 213338.3359 0.0000 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 42261.2497 55286.8853 10941.7082 4829.7564 -55.5439 74980.5186 0.0000 25830.4471 0.0000 214075.0215 0.0000 214075.0215 214075.0215 0.0000 LINE MINIMIZER BRACKET: DX 3.40354e-05 3.40354e-05 DU -107.466 736.686 DUDX -1.53306e+07 9.02492e+06 3.4694e+07 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 42238.5919 55385.7259 10276.1934 4753.4094 -55.6122 74857.9791 0.0000 25825.3842 0.0000 213281.6716 0.0000 213281.6716 213281.6716 0.0000 LINE MINIMIZER BRACKET: DX 2.14284e-05 1.2607e-05 DU -164.13 56.6642 DUDX -1.53306e+07 -15960.6 9.02492e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.27519e+07 TO 72751.9 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 41874.7208 55217.1114 9886.9833 4743.2428 -55.5642 74185.9901 0.0000 25828.4967 0.0000 211680.9809 0.0000 211680.9809 211680.9809 0.0000 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 41598.6858 55081.9379 9696.0655 4757.9612 -55.5173 73873.7324 0.0000 25831.6380 0.0000 210784.5035 0.0000 210784.5035 210784.5035 0.0000 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 41410.3033 54974.6630 9703.6745 4795.9121 -55.4710 73965.4436 0.0000 25834.7966 0.0000 210629.3221 0.0000 210629.3221 210629.3221 0.0000 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 41310.7545 54898.5861 9905.9351 4855.0047 -55.4251 74573.3145 0.0000 25837.9553 0.0000 211326.1251 0.0000 211326.1251 211326.1251 0.0000 LINE MINIMIZER BRACKET: DX 2.95918e-05 2.95918e-05 DU -155.181 696.803 DUDX -1.81316e+07 8.24949e+06 4.01017e+07 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 41458.5367 55004.4667 9680.5374 4781.9714 -55.4851 73889.4965 0.0000 25833.8313 0.0000 210593.3549 0.0000 210593.3549 210593.3549 0.0000 LINE MINIMIZER BRACKET: DX 2.05461e-05 9.04571e-06 DU -191.149 35.9672 DUDX -1.81316e+07 -222732 8.24949e+06 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 41453.3414 55001.3611 9682.0308 4783.2750 -55.4837 73895.0749 0.0000 25833.9278 0.0000 210593.5275 0.0000 210593.5275 210593.5275 0.0000 LINE MINIMIZER BRACKET: DX 2.05461e-05 9.04571e-07 DU -191.149 0.172544 DUDX -1.81316e+07 -222732 604952 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 41457.1293 55003.6276 9680.9217 4782.3205 -55.4847 73890.9561 0.0000 25833.8574 0.0000 210593.3278 0.0000 210593.3278 210593.3278 0.0000 LINE MINIMIZER BRACKET: DX 2.43636e-07 6.60934e-07 DU -0.02712 0.199664 DUDX -222732 -214.02 604952 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8.39307e+07 TO 83930.7 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 41089.1309 54909.4714 9349.4993 4740.3660 -55.4739 72629.2506 0.0000 25834.1668 0.0000 208496.4111 0.0000 208496.4111 208496.4111 0.0000 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 40762.7589 54817.4940 9346.4510 4723.0923 -55.4624 71862.5781 0.0000 25834.4548 0.0000 207291.3667 0.0000 207291.3667 207291.3667 0.0000 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 40477.7990 54730.7679 9534.7996 4727.2591 -55.4506 71360.7505 0.0000 25834.7390 0.0000 206610.6645 0.0000 206610.6645 206610.6645 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.14445e+07 TO 41444.5 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 40151.1033 54629.3109 9057.0584 4689.8028 -55.4102 71023.5647 0.0000 25835.2960 0.0000 205330.7258 0.0000 205330.7258 205330.7258 0.0000 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 39845.5599 54528.1380 9119.9988 4709.9083 -55.3703 70755.1472 0.0000 25835.8668 0.0000 204739.2488 0.0000 204739.2488 204739.2488 0.0000 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 39564.7600 54434.9598 9439.2994 4742.6747 -55.3311 70552.4549 0.0000 25836.4594 0.0000 204515.2771 0.0000 204515.2771 204515.2771 0.0000 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 39313.7585 54352.0712 9881.7689 4777.2113 -55.2933 70417.8874 0.0000 25837.0826 0.0000 204524.4867 0.0000 204524.4867 204524.4867 0.0000 LINE MINIMIZER BRACKET: DX 4.11394e-05 4.11394e-05 DU -223.972 9.20961 DUDX -9.01696e+06 -2.33968e+06 2.64543e+06 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 39446.1854 54395.9025 9630.0299 4758.3158 -55.3137 70482.2363 0.0000 25836.7404 0.0000 204494.0967 0.0000 204494.0967 204494.0967 0.0000 LINE MINIMIZER BRACKET: DX 1.87734e-05 2.2366e-05 DU -21.1804 30.39 DUDX -2.33968e+06 42435.3 2.64543e+06 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 39457.7488 54399.7113 9610.0233 4756.7429 -55.3154 70488.6078 0.0000 25836.7121 0.0000 204494.2307 0.0000 204494.2307 204494.2307 0.0000 LINE MINIMIZER BRACKET: DX 1.87734e-06 2.2366e-05 DU -0.134047 30.39 DUDX -185537 42435.3 2.64543e+06 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 39448.3356 54396.6108 9626.2865 4758.0225 -55.3140 70483.4127 0.0000 25836.7351 0.0000 204494.0892 0.0000 204494.0892 204494.0892 0.0000 LINE MINIMIZER BRACKET: DX 1.52743e-06 3.49909e-07 DU -0.141495 0.00744814 DUDX -185537 85.8959 42435.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.5749e+07 TO 35749 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 39006.1571 54227.1550 9331.7348 4680.4944 -55.2612 70114.0238 0.0000 25837.2858 0.0000 203141.5897 0.0000 203141.5897 203141.5897 0.0000 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 38621.4924 54073.8594 9236.1791 4654.8109 -55.2142 69824.0703 0.0000 25837.8290 0.0000 202193.0269 0.0000 202193.0269 202193.0269 0.0000 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 38294.7979 53938.7891 9318.1577 4659.6729 -55.1730 69613.1849 0.0000 25838.3633 0.0000 201607.7929 0.0000 201607.7929 201607.7929 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.19198e+07 TO 21919.8 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 38042.0207 53819.5630 8963.6736 4611.4534 -55.1518 69288.6996 0.0000 25838.9949 0.0000 200509.2534 0.0000 200509.2534 200509.2534 0.0000 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 37818.5702 53704.0346 9174.0151 4627.3287 -55.1331 69063.2320 0.0000 25839.6795 0.0000 200171.7269 0.0000 200171.7269 200171.7269 0.0000 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 37624.2814 53597.6939 9831.3651 4689.5150 -55.1168 68928.3315 0.0000 25840.4176 0.0000 200456.4875 0.0000 200456.4875 200456.4875 0.0000 LINE MINIMIZER BRACKET: DX 7.00155e-05 7.00155e-05 DU -337.526 284.761 DUDX -9.98773e+06 -22883.8 7.96781e+06 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 37797.8079 53692.9097 9221.8886 4631.6920 -55.1314 69045.7144 0.0000 25839.7508 0.0000 200174.6321 0.0000 200174.6321 200174.6321 0.0000 LINE MINIMIZER BRACKET: DX 7.00155e-05 7.00155e-06 DU -337.526 2.90514 DUDX -9.98773e+06 -22883.8 848579 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 37816.4809 53702.9177 9178.6049 4627.7448 -55.1329 69061.4399 0.0000 25839.6866 0.0000 200171.7418 0.0000 200171.7418 200171.7418 0.0000 LINE MINIMIZER BRACKET: DX 7.00155e-05 7.00155e-07 DU -337.526 0.0148854 DUDX -9.98773e+06 -22883.8 65388.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.41367e+07 TO 24136.7 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 37537.7170 53553.3662 8980.6109 4585.5289 -55.0953 68833.8686 0.0000 25840.3215 0.0000 199276.3179 0.0000 199276.3179 199276.3179 0.0000 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 37287.2072 53413.3289 9009.8961 4577.3051 -55.0578 68658.2302 0.0000 25840.9871 0.0000 198731.8968 0.0000 198731.8968 198731.8968 0.0000 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 37065.2042 53283.2321 9292.5035 4599.3834 -55.0202 68533.8079 0.0000 25841.6705 0.0000 198560.7813 0.0000 198560.7813 198560.7813 0.0000 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 36873.4597 53164.0498 9763.3793 4652.3228 -54.9823 68463.6533 0.0000 25842.3719 0.0000 198704.2544 0.0000 198704.2544 198704.2544 0.0000 LINE MINIMIZER BRACKET: DX 4.51721e-05 4.51721e-05 DU -171.115 143.473 DUDX -7.87722e+06 21836.3 6.03985e+06 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 37086.0836 53295.7742 9254.1314 4595.8026 -55.0240 68543.8904 0.0000 25841.6014 0.0000 198562.2596 0.0000 198562.2596 198562.2596 0.0000 LINE MINIMIZER BRACKET: DX 4.51721e-06 4.51721e-05 DU -1.4783 143.473 DUDX -679912 21836.3 6.03985e+06 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 37067.2786 53284.4815 9288.5808 4599.0113 -55.0206 68534.7920 0.0000 25841.6636 0.0000 198560.7870 0.0000 198560.7870 198560.7870 0.0000 LINE MINIMIZER BRACKET: DX 4.51721e-07 4.51721e-05 DU -0.00576358 143.473 DUDX -47389.5 21836.3 6.03985e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.30056e+07 TO 23005.6 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 36750.2506 53071.7869 9177.3889 4581.8724 -54.9382 68261.9760 0.0000 25842.9639 0.0000 197631.3004 0.0000 197631.3004 197631.3004 0.0000 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 36467.1720 52870.5085 9313.7282 4603.9241 -54.8571 68053.6451 0.0000 25844.2748 0.0000 197098.3956 0.0000 197098.3956 197098.3956 0.0000 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 36218.0379 52683.9083 9616.6095 4648.1276 -54.7774 67910.6362 0.0000 25845.5982 0.0000 196868.1404 0.0000 196868.1404 196868.1404 0.0000 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 0.0312945 s/step 0.362204 days/ns 81.8906 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 36003.0431 52514.5977 10042.5787 4704.3111 -54.6988 67837.2131 0.0000 25846.9379 0.0000 196893.9828 0.0000 196893.9828 196893.9828 0.0000 LINE MINIMIZER BRACKET: DX 5.10017e-05 5.10017e-05 DU -230.255 25.8424 DUDX -7.29184e+06 -1.87699e+06 2.77152e+06 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 36129.3032 52615.0451 9771.9727 4669.1461 -54.7463 67873.0629 0.0000 25846.1234 0.0000 196849.9070 0.0000 196849.9070 196849.9070 0.0000 LINE MINIMIZER BRACKET: DX 2.00802e-05 3.09215e-05 DU -18.2333 44.0757 DUDX -1.87699e+06 40912.7 2.77152e+06 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 36137.9381 52621.8065 9755.6467 4666.9735 -54.7494 67876.3256 0.0000 25846.0708 0.0000 196850.0118 0.0000 196850.0118 196850.0118 0.0000 LINE MINIMIZER BRACKET: DX 2.00802e-06 3.09215e-05 DU -0.104774 44.0757 DUDX -145444 40912.7 2.77152e+06 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 36131.1961 52616.5284 9768.3708 4668.6674 -54.7470 67873.7703 0.0000 25846.1119 0.0000 196849.8981 0.0000 196849.8981 196849.8981 0.0000 LINE MINIMIZER BRACKET: DX 1.56676e-06 4.41255e-07 DU -0.113737 0.00896236 DUDX -145444 65.674 40912.7 LINE MINIMIZER REDUCING GRADIENT FROM 4.39705e+07 TO 43970.5 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 35821.0432 52399.7571 9296.6940 4580.1187 -54.6664 67623.4905 0.0000 25847.3290 0.0000 195513.7662 0.0000 195513.7662 195513.7662 0.0000 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 35542.6382 52175.6556 9049.4020 4527.4655 -54.5839 67451.2883 0.0000 25848.5264 0.0000 194540.3921 0.0000 194540.3921 194540.3921 0.0000 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 35299.3838 51970.9370 9013.9292 4508.2748 -54.4993 67364.8173 0.0000 25849.7049 0.0000 193952.5478 0.0000 193952.5478 193952.5478 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.57708e+07 TO 25770.8 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 35208.8880 51936.7589 8696.1604 4453.1374 -54.4862 66998.8552 0.0000 25849.3433 0.0000 193088.6568 0.0000 193088.6568 193088.6568 0.0000 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 35143.5050 51901.9506 8789.5685 4437.5039 -54.4745 66752.3642 0.0000 25848.9839 0.0000 192819.4016 0.0000 192819.4016 192819.4016 0.0000 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 35102.0445 51867.4963 9233.8948 4460.2362 -54.4633 66600.5996 0.0000 25848.6223 0.0000 193058.4304 0.0000 193058.4304 193058.4304 0.0000 LINE MINIMIZER BRACKET: DX 4.72569e-05 4.72569e-05 DU -269.255 239.029 DUDX -1.1724e+07 -11461.7 9.85511e+06 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 35138.2948 51898.4645 8819.4087 4438.1111 -54.4733 66733.1149 0.0000 25848.9478 0.0000 192821.8687 0.0000 192821.8687 192821.8687 0.0000 LINE MINIMIZER BRACKET: DX 4.72569e-05 4.72569e-06 DU -269.255 2.46703 DUDX -1.1724e+07 -11461.7 1.05277e+06 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 35142.9732 51901.6019 8792.3956 4437.5473 -54.4743 66750.3976 0.0000 25848.9802 0.0000 192819.4215 0.0000 192819.4215 192819.4215 0.0000 LINE MINIMIZER BRACKET: DX 4.72569e-05 4.72569e-07 DU -269.255 0.0198785 DUDX -1.1724e+07 -11461.7 95714.6 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 35143.4479 51901.9133 8789.8695 4437.5083 -54.4744 66752.1532 0.0000 25848.9834 0.0000 192819.4013 0.0000 192819.4013 192819.4013 0.0000 LINE MINIMIZER BRACKET: DX 5.05959e-08 4.21973e-07 DU -0.000330501 0.020209 DUDX -11461.7 21.2509 95714.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.34982e+07 TO 13498.2 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 34984.9199 51777.8830 8720.6324 4455.3205 -54.3959 66439.3760 0.0000 25848.4850 0.0000 192172.2209 0.0000 192172.2209 192172.2209 0.0000 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 34880.1700 51653.7812 9382.6329 4520.1155 -54.3154 66296.6848 0.0000 25847.9667 0.0000 192527.0357 0.0000 192527.0357 192527.0357 0.0000 LINE MINIMIZER BRACKET: DX 8.93315e-05 8.93315e-05 DU -647.18 354.815 DUDX -1.34982e+07 -1.18989e+06 8.2504e+06 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 34970.1132 51763.5454 8764.0238 4461.0101 -54.3867 66414.1193 0.0000 25848.4263 0.0000 192166.8513 0.0000 192166.8513 192166.8513 0.0000 LINE MINIMIZER BRACKET: DX 1.02963e-05 7.90352e-05 DU -5.36964 360.184 DUDX -1.18989e+06 140367 8.2504e+06 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 34971.6495 51765.0662 8758.9448 4460.3774 -54.3877 66416.6913 0.0000 25848.4325 0.0000 192166.7740 0.0000 192166.7740 192166.7740 0.0000 LINE MINIMIZER BRACKET: DX 9.20452e-06 1.09179e-06 DU -5.44699 0.0773457 DUDX -1.18989e+06 1217.93 140367 LINE MINIMIZER REDUCING GRADIENT FROM 1.44538e+07 TO 14453.8 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 34788.2685 51575.4623 8667.7467 4448.4810 -54.3077 66060.7134 0.0000 25848.3461 0.0000 191334.7103 0.0000 191334.7103 191334.7103 0.0000 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 34658.2455 51400.9459 8859.9799 4476.9965 -54.2247 65787.6720 0.0000 25848.2686 0.0000 190977.8838 0.0000 190977.8838 190977.8838 0.0000 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 34579.8978 51242.2890 9306.8548 4537.0832 -54.1384 65597.9641 0.0000 25848.1984 0.0000 191058.1489 0.0000 191058.1489 191058.1489 0.0000 LINE MINIMIZER BRACKET: DX 7.62616e-05 7.62616e-05 DU -356.827 80.2651 DUDX -7.7439e+06 -1.69256e+06 3.63083e+06 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 34628.6147 51350.2807 8973.0046 4492.6854 -54.1985 65720.1247 0.0000 25848.2466 0.0000 190958.7582 0.0000 190958.7582 190958.7582 0.0000 LINE MINIMIZER BRACKET: DX 2.35109e-05 5.27507e-05 DU -19.1255 99.3907 DUDX -1.69256e+06 52184 3.63083e+06 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 34631.3579 51355.2788 8960.6405 4490.9894 -54.2011 65726.5219 0.0000 25848.2487 0.0000 190958.8360 0.0000 190958.8360 190958.8360 0.0000 LINE MINIMIZER BRACKET: DX 2.35109e-06 5.27507e-05 DU -0.0777564 99.3907 DUDX -118505 52184 3.63083e+06 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 34629.4491 51351.8087 8969.1962 4492.1635 -54.1993 65722.0740 0.0000 25848.2472 0.0000 190958.7394 0.0000 190958.7394 190958.7394 0.0000 LINE MINIMIZER BRACKET: DX 1.63156e-06 7.19529e-07 DU -0.0966112 0.0188548 DUDX -118505 44.8213 52184 LINE MINIMIZER REDUCING GRADIENT FROM 2.5125e+07 TO 25125 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 34456.6940 51108.4145 8799.7887 4452.9306 -54.2042 65430.2226 0.0000 25849.0127 0.0000 190042.8589 0.0000 190042.8589 190042.8589 0.0000 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 34315.1843 50876.4009 8941.9418 4466.8859 -54.2188 65206.2636 0.0000 25849.7554 0.0000 189602.2131 0.0000 189602.2131 189602.2131 0.0000 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 34205.5060 50661.8506 9207.9096 4866.7726 -54.2430 65055.8022 0.0000 25850.4687 0.0000 189794.0666 0.0000 189794.0666 189794.0666 0.0000 LINE MINIMIZER BRACKET: DX 4.71064e-05 4.71064e-05 DU -440.646 191.853 DUDX -1.33509e+07 -5.54514e+06 1.53873e+07 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 34280.2491 50812.9089 9010.2576 4493.4136 -54.2249 65154.9591 0.0000 25849.9645 0.0000 189547.5279 0.0000 189547.5279 189547.5279 0.0000 LINE MINIMIZER BRACKET: DX 1.35794e-05 3.3527e-05 DU -54.6852 246.539 DUDX -5.54514e+06 -2.18464e+06 1.53873e+07 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 34270.8538 50795.2387 9031.3760 4506.9717 -54.2267 65141.5834 0.0000 25850.0232 0.0000 189541.8201 0.0000 189541.8201 189541.8201 0.0000 LINE MINIMIZER BRACKET: DX 3.83958e-06 2.96874e-05 DU -5.70777 252.246 DUDX -2.18464e+06 -733143 1.53873e+07 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 34263.7362 50781.6564 9048.2187 4520.5863 -54.2282 65131.5897 0.0000 25850.0684 0.0000 189541.6276 0.0000 189541.6276 189541.6276 0.0000 LINE MINIMIZER BRACKET: DX 2.96874e-06 2.67187e-05 DU -0.192572 252.439 DUDX -733143 644971 1.53873e+07 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 34266.9539 50787.8186 9040.5135 4514.0084 -54.2275 65136.0921 0.0000 25850.0479 0.0000 189541.2069 0.0000 189541.2069 189541.2069 0.0000 LINE MINIMIZER BRACKET: DX 1.62002e-06 1.34872e-06 DU -0.613272 0.420699 DUDX -733143 -12118 644971 LINE MINIMIZER REDUCING GRADIENT FROM 1.85814e+08 TO 185814 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 34223.0506 50674.0704 9037.9065 4503.7114 -54.2113 65075.1114 0.0000 25850.4705 0.0000 189310.1095 0.0000 189310.1095 189310.1095 0.0000 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 34191.5138 50567.6939 9067.2485 4501.6423 -54.1967 65039.5203 0.0000 25850.9160 0.0000 189164.3381 0.0000 189164.3381 189164.3381 0.0000 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 34171.6986 50471.8488 9117.9020 4494.9568 -54.1837 65033.1403 0.0000 25851.3883 0.0000 189086.7512 0.0000 189086.7512 189086.7512 0.0000 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 34163.3096 50386.0915 9188.6351 4488.5735 -54.1724 65063.1525 0.0000 25851.8948 0.0000 189087.4845 0.0000 189087.4845 189087.4845 0.0000 LINE MINIMIZER BRACKET: DX 9.84669e-06 9.84669e-06 DU -77.5869 0.733359 DUDX -1.15649e+07 -4.04769e+06 4.35755e+06 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 34166.1576 50428.5197 9150.2356 4491.6945 -54.1780 65042.7187 0.0000 25851.6326 0.0000 189076.7807 0.0000 189076.7807 189076.7807 0.0000 LINE MINIMIZER BRACKET: DX 4.83439e-06 5.0123e-06 DU -9.97045 10.7038 DUDX -4.04769e+06 -41295.9 4.35755e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.05745e+07 TO 20574.5 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 33907.3005 50308.7239 8736.4069 4415.4030 -54.1634 64681.0614 0.0000 25852.9512 0.0000 187847.6835 0.0000 187847.6835 187847.6835 0.0000 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 33688.8836 50194.6721 9005.8207 4405.1699 -54.1519 64483.0271 0.0000 25854.1948 0.0000 187577.6163 0.0000 187577.6163 187577.6163 0.0000 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 33510.1874 50086.4239 9886.0002 4462.1827 -54.1431 64434.5400 0.0000 25855.3638 0.0000 188180.5549 0.0000 188180.5549 188180.5549 0.0000 LINE MINIMIZER BRACKET: DX 8.56405e-05 8.56405e-05 DU -270.067 602.939 DUDX -8.77935e+06 2.27883e+06 1.1384e+07 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 33731.4410 50218.2350 8893.3729 4401.5180 -54.1540 64511.9723 0.0000 25853.9403 0.0000 187556.3254 0.0000 187556.3254 187556.3254 0.0000 LINE MINIMIZER BRACKET: DX 6.76776e-05 1.79628e-05 DU -291.358 21.291 DUDX -8.77935e+06 77353.5 2.27883e+06 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 33747.9226 50227.1656 8858.3810 4400.9371 -54.1549 64524.5806 0.0000 25853.8435 0.0000 187558.6755 0.0000 187558.6755 187558.6755 0.0000 LINE MINIMIZER BRACKET: DX 6.76776e-06 1.79628e-05 DU -2.35011 21.291 DUDX -773855 77353.5 2.27883e+06 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 33733.0782 50219.1268 8889.6890 4401.4403 -54.1541 64513.1910 0.0000 25853.9306 0.0000 187556.3017 0.0000 187556.3017 187556.3017 0.0000 LINE MINIMIZER BRACKET: DX 6.09099e-06 6.76776e-07 DU -2.37382 0.0237146 DUDX -773855 -7235.95 77353.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.51071e+07 TO 25107.1 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 33449.8206 50095.7829 8659.1624 4377.2106 -54.1117 64295.6826 0.0000 25855.0458 0.0000 186678.5932 0.0000 186678.5932 186678.5932 0.0000 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 33206.0239 49980.6914 8971.0109 4397.6814 -54.0691 64201.9700 0.0000 25856.1239 0.0000 186559.4323 0.0000 186559.4323 186559.4323 0.0000 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 33008.1234 49879.9815 9596.2101 4453.5797 -54.0258 64236.8652 0.0000 25857.1586 0.0000 186977.8927 0.0000 186977.8927 186977.8927 0.0000 LINE MINIMIZER BRACKET: DX 5.68339e-05 5.68339e-05 DU -119.161 418.46 DUDX -7.76636e+06 3.04098e+06 1.13153e+07 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 33273.7683 50013.4897 8838.9242 4387.5427 -54.0817 64216.8253 0.0000 25855.8089 0.0000 186532.2774 0.0000 186532.2774 186532.2774 0.0000 LINE MINIMIZER BRACKET: DX 4.00139e-05 1.68201e-05 DU -146.316 27.1549 DUDX -7.76636e+06 152206 3.04098e+06 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 33290.4487 50021.4657 8811.9542 4385.6161 -54.0848 64221.9699 0.0000 25855.7334 0.0000 186533.1033 0.0000 186533.1033 186533.1033 0.0000 LINE MINIMIZER BRACKET: DX 4.00139e-06 1.68201e-05 DU -0.825946 27.1549 DUDX -567202 152206 3.04098e+06 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 33277.2902 50015.1770 8833.0511 4387.1179 -54.0824 64217.8657 0.0000 25855.7929 0.0000 186532.2124 0.0000 186532.2124 186532.2124 0.0000 LINE MINIMIZER BRACKET: DX 3.15225e-06 8.49135e-07 DU -0.890953 0.0650074 DUDX -567202 612.135 152206 LINE MINIMIZER REDUCING GRADIENT FROM 1.97745e+07 TO 19774.5 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 32955.1520 49850.7225 8730.1174 4370.6285 -53.9968 63993.6282 0.0000 25857.1198 0.0000 185703.3716 0.0000 185703.3716 185703.3716 0.0000 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 32679.6835 49701.4349 9152.5483 4416.1111 -53.9100 63897.9671 0.0000 25858.4362 0.0000 185652.2711 0.0000 185652.2711 185652.2711 0.0000 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 32456.9703 49567.2572 10140.9600 4553.2133 -53.8219 63942.9762 0.0000 25859.7477 0.0000 186467.3028 0.0000 186467.3028 186467.3028 0.0000 LINE MINIMIZER BRACKET: DX 6.55725e-05 6.55725e-05 DU -51.1005 815.032 DUDX -6.41018e+06 4.84538e+06 2.3235e+07 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 32792.2479 49763.8175 8913.9067 4387.5790 -53.9476 63923.0913 0.0000 25857.8702 0.0000 185584.5652 0.0000 185584.5652 185584.5652 0.0000 LINE MINIMIZER BRACKET: DX 3.73288e-05 2.82437e-05 DU -118.806 67.7059 DUDX -6.41018e+06 -7700.86 4.84538e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.27263e+07 TO 22726.3 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 32474.3314 49569.9408 8978.1604 4395.8016 -53.8459 63700.2347 0.0000 25859.5058 0.0000 184924.1287 0.0000 184924.1287 184924.1287 0.0000 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 32208.0971 49390.7792 9332.0878 4451.1830 -53.7419 63591.1823 0.0000 25861.0609 0.0000 184780.6484 0.0000 184780.6484 184780.6484 0.0000 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 31997.8821 49229.1788 9767.2509 4547.7040 -53.6354 63620.5915 0.0000 25862.5492 0.0000 184971.5212 0.0000 184971.5212 184971.5212 0.0000 LINE MINIMIZER BRACKET: DX 5.2658e-05 5.2658e-05 DU -143.48 190.873 DUDX -5.53494e+06 140541 7.38081e+06 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 32232.2723 49407.9012 9293.7105 4444.0985 -53.7524 63596.4241 0.0000 25860.9086 0.0000 184781.5629 0.0000 184781.5629 184781.5629 0.0000 LINE MINIMIZER BRACKET: DX 5.2658e-06 5.2658e-05 DU -0.914436 190.873 DUDX -484297 140541 7.38081e+06 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 32213.4554 49394.5930 9323.4339 4449.5640 -53.7442 63592.2374 0.0000 25861.0269 0.0000 184780.5664 0.0000 184780.5664 184780.5664 0.0000 LINE MINIMIZER BRACKET: DX 4.0881e-06 1.1777e-06 DU -0.996488 0.0820521 DUDX -484297 -1045.55 140541 LINE MINIMIZER REDUCING GRADIENT FROM 5.76013e+07 TO 57601.3 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 32044.5453 49246.1281 8910.2139 4429.8058 -53.6723 63425.3989 0.0000 25862.1376 0.0000 183864.5573 0.0000 183864.5573 183864.5573 0.0000 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 31906.9903 49113.3157 8848.4582 4439.5238 -53.6004 63318.5515 0.0000 25863.2006 0.0000 183436.4397 0.0000 183436.4397 183436.4397 0.0000 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 31802.6918 48999.1678 8920.1183 4471.5517 -53.5285 63278.4182 0.0000 25864.2179 0.0000 183282.6372 0.0000 183282.6372 183282.6372 0.0000 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 31733.8550 48902.5551 9082.6856 4542.1270 -53.4563 63319.6784 0.0000 25865.1967 0.0000 183392.6415 0.0000 183392.6415 183392.6415 0.0000 LINE MINIMIZER BRACKET: DX 2.34837e-05 2.34837e-05 DU -153.802 110.004 DUDX -1.20374e+07 -1.0825e+06 1.07735e+07 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 31794.1745 48988.7487 8932.6808 4476.4422 -53.5213 63278.5563 0.0000 25864.3173 0.0000 183281.3985 0.0000 183281.3985 183281.3985 0.0000 LINE MINIMIZER BRACKET: DX 2.34837e-06 2.11354e-05 DU -1.23872 111.243 DUDX -1.0825e+06 29223.6 1.07735e+07 LINE MINIMIZER REDUCING GRADIENT FROM 3.13967e+07 TO 31396.7 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 31639.1111 48831.9425 8683.5238 4354.1449 -53.4300 62927.8853 0.0000 25865.6359 0.0000 182248.8134 0.0000 182248.8134 182248.8134 0.0000 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 31522.5339 48674.4781 8693.9211 4384.6494 -53.3381 62681.3578 0.0000 25866.9588 0.0000 181770.5610 0.0000 181770.5610 181770.5610 0.0000 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 31444.3340 48522.4560 8923.4870 4465.2961 -53.2454 62525.6390 0.0000 25868.2849 0.0000 181696.2516 0.0000 181696.2516 181696.2516 0.0000 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 31404.8317 48379.4749 9327.2414 4548.2254 -53.1522 62461.3587 0.0000 25869.6191 0.0000 181937.5989 0.0000 181937.5989 181937.5989 0.0000 LINE MINIMIZER BRACKET: DX 4.26822e-05 4.26822e-05 DU -74.3095 241.347 DUDX -5.87933e+06 2.1132e+06 9.09511e+06 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 31461.9436 48563.3259 8841.4896 4442.5275 -53.2709 62559.4682 0.0000 25867.9209 0.0000 181683.4048 0.0000 181683.4048 181683.4048 0.0000 LINE MINIMIZER BRACKET: DX 3.09812e-05 1.1701e-05 DU -87.1563 12.8468 DUDX -5.87933e+06 70456.6 2.1132e+06 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 31467.0913 48574.2571 8822.0830 4436.5132 -53.2776 62569.5512 0.0000 25867.8246 0.0000 181684.0428 0.0000 181684.0428 181684.0428 0.0000 LINE MINIMIZER BRACKET: DX 3.09812e-06 1.1701e-05 DU -0.638056 12.8468 DUDX -483317 70456.6 2.1132e+06 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 31462.5884 48564.7166 8838.9615 4441.7603 -53.2717 62560.7272 0.0000 25867.9086 0.0000 181683.3908 0.0000 181683.3908 181683.3908 0.0000 LINE MINIMIZER BRACKET: DX 2.70326e-06 3.94859e-07 DU -0.651989 0.0139334 DUDX -483317 204.28 70456.6 LINE MINIMIZER REDUCING GRADIENT FROM 3.05694e+07 TO 30569.4 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 31297.6120 48346.4579 8724.6096 4371.9258 -53.1771 62117.0329 0.0000 25869.2205 0.0000 180673.6816 0.0000 180673.6816 180673.6816 0.0000 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 31184.4175 48139.9512 8854.3139 4376.7193 -53.0825 61804.5846 0.0000 25870.5620 0.0000 180177.4660 0.0000 180177.4660 180177.4660 0.0000 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 31124.3574 47947.6579 9146.6863 4396.3438 -52.9883 61628.9248 0.0000 25871.9380 0.0000 180062.9199 0.0000 180062.9199 180062.9199 0.0000 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 31118.7312 47771.2918 9552.0082 4424.3686 -52.8951 61614.4008 0.0000 25873.3525 0.0000 180301.2580 0.0000 180301.2580 180301.2580 0.0000 LINE MINIMIZER BRACKET: DX 4.56224e-05 4.56224e-05 DU -114.546 238.338 DUDX -6.47672e+06 1.36137e+06 9.16798e+06 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 31131.0088 47980.3460 9086.0209 4392.2220 -53.0048 61649.1098 0.0000 25871.6934 0.0000 180057.3962 0.0000 180057.3962 180057.3962 0.0000 LINE MINIMIZER BRACKET: DX 3.76024e-05 8.02004e-06 DU -120.07 5.52372 DUDX -6.47672e+06 15569.7 1.36137e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.77609e+07 TO 27760.9 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 31024.8819 47675.9964 8756.1062 4344.3802 -52.8950 61124.9919 0.0000 25874.8491 0.0000 178748.3107 0.0000 178748.3107 178748.3107 0.0000 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 31015.5005 47398.9629 8729.9074 4336.0508 -52.7815 60750.2934 0.0000 25878.0166 0.0000 178055.9501 0.0000 178055.9501 178055.9501 0.0000 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 31105.0644 47154.6350 8916.7072 4352.2323 -52.6629 60524.6035 0.0000 25881.1781 0.0000 177881.7576 0.0000 177881.7576 177881.7576 0.0000 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 31295.7197 46946.6716 9281.4279 4385.7988 -52.5371 60460.3838 0.0000 25884.3042 0.0000 178201.7690 0.0000 178201.7690 178201.7690 0.0000 LINE MINIMIZER BRACKET: DX 6.15132e-05 6.15132e-05 DU -174.192 320.011 DUDX -6.90123e+06 1.18075e+06 9.28408e+06 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 31085.5948 47188.3694 8877.5946 4348.6690 -52.6808 60548.1192 0.0000 25880.7149 0.0000 177876.3812 0.0000 177876.3812 177876.3812 0.0000 LINE MINIMIZER BRACKET: DX 5.24626e-05 9.0506e-06 DU -179.569 5.3764 DUDX -6.90123e+06 7244.04 1.18075e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.062e+07 TO 30620 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 30908.3562 46866.7715 8533.3137 4269.5517 -52.4932 59823.7062 0.0000 25884.5996 0.0000 176233.8056 0.0000 176233.8056 176233.8056 0.0000 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 30828.2139 46590.9304 8761.9373 4252.6383 -52.2806 59358.7651 0.0000 25888.4928 0.0000 175628.6972 0.0000 175628.6972 175628.6972 0.0000 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 30846.6984 46360.7834 9542.2991 4295.3788 -52.0298 59172.3111 0.0000 25892.3754 0.0000 176057.8163 0.0000 176057.8163 176057.8163 0.0000 LINE MINIMIZER BRACKET: DX 7.08949e-05 7.08949e-05 DU -605.108 429.119 DUDX -1.59002e+07 -1.14263e+06 1.29883e+07 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 30825.5688 46565.8507 8816.5169 4254.3199 -52.2575 59326.9380 0.0000 25888.8819 0.0000 175625.8187 0.0000 175625.8187 175625.8187 0.0000 LINE MINIMIZER BRACKET: DX 7.08949e-06 6.38054e-05 DU -2.87846 431.998 DUDX -1.14263e+06 329406 1.29883e+07 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 30826.0756 46571.4279 8803.8053 4253.8913 -52.2627 59333.8247 0.0000 25888.7948 0.0000 175625.5569 0.0000 175625.5569 175625.5569 0.0000 LINE MINIMIZER BRACKET: DX 5.50175e-06 1.58774e-06 DU -3.14027 0.261815 DUDX -1.14263e+06 368.284 329406 LINE MINIMIZER REDUCING GRADIENT FROM 3.66892e+07 TO 36689.2 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 30431.6120 46330.7024 8668.1002 4188.4808 -52.0332 58671.2344 0.0000 25891.8701 0.0000 174129.9667 0.0000 174129.9667 174129.9667 0.0000 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 30133.5305 46120.8294 9030.5545 4215.0999 -51.7914 58284.3537 0.0000 25894.9453 0.0000 173627.5219 0.0000 173627.5219 173627.5219 0.0000 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 29938.0485 45945.4090 9698.5888 4306.0310 -51.5370 58206.0154 0.0000 25898.0517 0.0000 173940.6073 0.0000 173940.6073 173940.6073 0.0000 LINE MINIMIZER BRACKET: DX 5.75502e-05 5.75502e-05 DU -502.445 313.085 DUDX -1.66389e+07 -1.37072e+06 1.22033e+07 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 30109.1033 46101.5752 9086.3262 4221.4851 -51.7664 58261.6550 0.0000 25895.2561 0.0000 173623.6345 0.0000 173623.6345 173623.6345 0.0000 LINE MINIMIZER BRACKET: DX 5.79106e-06 5.17591e-05 DU -3.88737 316.973 DUDX -1.37072e+06 25644.3 1.22033e+07 LINE MINIMIZER REDUCING GRADIENT FROM 3.91734e+07 TO 39173.4 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 29717.2583 45920.0752 8806.3333 4203.6180 -51.4763 57553.2853 0.0000 25898.5714 0.0000 172047.6652 0.0000 172047.6652 172047.6652 0.0000 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 29450.9499 45784.4163 8759.6619 4230.7784 -51.1823 57162.8586 0.0000 25901.9137 0.0000 171239.3964 0.0000 171239.3964 171239.3964 0.0000 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 29314.0567 45693.8157 8963.5078 4327.5785 -50.8926 57148.2863 0.0000 25905.3081 0.0000 171301.6605 0.0000 171301.6605 171301.6605 0.0000 LINE MINIMIZER BRACKET: DX 5.40789e-05 5.40789e-05 DU -808.269 62.2641 DUDX -2.21666e+07 -7.44274e+06 1.06976e+07 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 29375.5450 45739.7649 8814.6834 4261.7886 -51.0556 57103.5708 0.0000 25903.3750 0.0000 171147.6722 0.0000 171147.6722 171147.6722 0.0000 LINE MINIMIZER BRACKET: DX 2.3417e-05 3.06619e-05 DU -91.7242 153.988 DUDX -7.44274e+06 -266890 1.06976e+07 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 29367.4855 45734.5382 8825.4769 4266.9530 -51.0391 57101.4025 0.0000 25903.5672 0.0000 171148.3843 0.0000 171148.3843 171148.3843 0.0000 LINE MINIMIZER BRACKET: DX 2.3417e-05 3.06619e-06 DU -91.7242 0.712046 DUDX -7.44274e+06 -266890 734165 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 29373.3488 45738.3536 8817.4851 4263.1421 -51.0512 57102.8575 0.0000 25903.4264 0.0000 171147.5624 0.0000 171147.5624 171147.5624 0.0000 LINE MINIMIZER BRACKET: DX 8.19788e-07 2.24641e-06 DU -0.109797 0.821844 DUDX -266890 -890.739 734165 LINE MINIMIZER REDUCING GRADIENT FROM 3.91606e+07 TO 39160.6 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 29126.4014 45587.2147 8701.0741 4164.0963 -50.8146 56504.9934 0.0000 25907.7590 0.0000 169940.7243 0.0000 169940.7243 169940.7243 0.0000 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 28973.5352 45459.8960 8991.3179 4182.2922 -50.5962 56232.7259 0.0000 25912.1483 0.0000 169701.3193 0.0000 169701.3193 169701.3193 0.0000 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 28917.3817 45362.9023 9548.2056 4282.0040 -50.4003 56372.3846 0.0000 25916.5910 0.0000 170349.0689 0.0000 170349.0689 170349.0689 0.0000 LINE MINIMIZER BRACKET: DX 5.0334e-05 5.0334e-05 DU -239.405 647.75 DUDX -1.36773e+07 3.8897e+06 2.21084e+07 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 28999.6180 45486.2160 8901.8029 4168.5746 -50.6435 56262.4275 0.0000 25911.1568 0.0000 169679.1524 0.0000 169679.1524 169679.1524 0.0000 LINE MINIMIZER BRACKET: DX 3.90118e-05 1.13222e-05 DU -261.572 22.1669 DUDX -1.36773e+07 48456.3 3.8897e+06 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 29009.7293 45495.6178 8873.8783 4164.9763 -50.6600 56277.1506 0.0000 25910.8158 0.0000 169681.5080 0.0000 169681.5080 169681.5080 0.0000 LINE MINIMIZER BRACKET: DX 3.90118e-06 1.13222e-05 DU -2.35564 22.1669 DUDX -1.25731e+06 48456.3 3.8897e+06 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 29000.6033 45487.1487 8898.9438 4168.1871 -50.6451 56263.7985 0.0000 25911.1227 0.0000 169679.1589 0.0000 169679.1589 169679.1589 0.0000 LINE MINIMIZER BRACKET: DX 3.90118e-07 1.13222e-05 DU -0.00648028 22.1669 DUDX -81823.2 48456.3 3.8897e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.58547e+07 TO 55854.7 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 28811.1055 45319.4207 8788.2823 4161.2886 -50.5763 55666.7223 0.0000 25915.5540 0.0000 168611.7972 0.0000 168611.7972 168611.7972 0.0000 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 0.0302415 s/step 0.350017 days/ns 81.8906 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 28698.6958 45183.5184 9010.4025 4188.5877 -50.5078 55402.8889 0.0000 25919.9993 0.0000 168353.5849 0.0000 168353.5849 168353.5849 0.0000 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 28665.5361 45085.8748 9422.1025 4238.4614 -50.4372 55401.6294 0.0000 25924.4567 0.0000 168687.6237 0.0000 168687.6237 168687.6237 0.0000 LINE MINIMIZER BRACKET: DX 3.12294e-05 3.12294e-05 DU -258.212 334.039 DUDX -1.88769e+07 1.51132e+06 1.98201e+07 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 28706.4162 45195.4546 8978.6416 4184.7600 -50.5147 55417.4709 0.0000 25919.5543 0.0000 168351.7828 0.0000 168351.7828 168351.7828 0.0000 LINE MINIMIZER BRACKET: DX 2.81065e-05 3.12294e-06 DU -260.014 1.80205 DUDX -1.88769e+07 -359961 1.51132e+06 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 28704.8720 45193.1321 8984.5962 4185.4778 -50.5133 55414.4707 0.0000 25919.6398 0.0000 168351.6751 0.0000 168351.6751 168351.6751 0.0000 LINE MINIMIZER BRACKET: DX 5.99861e-07 2.52308e-06 DU -0.107715 1.90977 DUDX -359961 758.857 1.51132e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.82331e+07 TO 38233.1 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 28507.0040 45005.8413 8770.2610 4122.0874 -50.4135 54824.8837 0.0000 25924.7811 0.0000 167104.4450 0.0000 167104.4450 167104.4450 0.0000 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 28387.7562 44860.8695 8754.8471 4092.1116 -50.3134 54454.4176 0.0000 25929.9615 0.0000 166429.6501 0.0000 166429.6501 166429.6501 0.0000 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 28347.8262 44758.4208 8911.5992 4088.1797 -50.2141 54323.0818 0.0000 25935.2085 0.0000 166314.1021 0.0000 166314.1021 166314.1021 0.0000 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 28388.8232 44695.6918 9218.8442 4105.7694 -50.1164 54503.0867 0.0000 25940.5266 0.0000 166802.6256 0.0000 166802.6256 166802.6256 0.0000 LINE MINIMIZER BRACKET: DX 4.53782e-05 4.53782e-05 DU -115.548 488.523 DUDX -8.74775e+06 3.79809e+06 1.82764e+07 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 28351.3853 44784.7370 8848.0007 4086.9285 -50.2436 54334.4182 0.0000 25933.6304 0.0000 166288.8565 0.0000 166288.8565 166288.8565 0.0000 LINE MINIMIZER BRACKET: DX 3.17954e-05 1.35828e-05 DU -140.794 25.2457 DUDX -8.74775e+06 -58433.7 3.79809e+06 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 28350.7050 44781.9420 8853.7395 4086.9644 -50.2407 54332.1369 0.0000 25933.7879 0.0000 166289.0350 0.0000 166289.0350 166289.0350 0.0000 LINE MINIMIZER BRACKET: DX 3.17954e-05 1.35828e-06 DU -140.794 0.178541 DUDX -8.74775e+06 -58433.7 321564 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 28351.2759 44784.3045 8848.8746 4086.9327 -50.2432 54334.0511 0.0000 25933.6546 0.0000 166288.8504 0.0000 166288.8504 166288.8504 0.0000 LINE MINIMIZER BRACKET: DX 2.09e-07 1.14928e-06 DU -0.00609359 0.184634 DUDX -58433.7 -33.7845 321564 LINE MINIMIZER REDUCING GRADIENT FROM 3.66535e+07 TO 36653.5 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 28156.6468 44639.3999 8582.2536 4036.6512 -50.2841 53771.0271 0.0000 25939.2794 0.0000 165074.9738 0.0000 165074.9738 165074.9738 0.0000 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 28063.0385 44538.5994 8608.2075 4014.6089 -50.3119 53564.6219 0.0000 25945.0594 0.0000 164683.8238 0.0000 164683.8238 164683.8238 0.0000 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 28073.0125 44481.9510 8918.5204 4021.4310 -50.3268 53885.4235 0.0000 25951.0022 0.0000 165281.0138 0.0000 165281.0138 165281.0138 0.0000 LINE MINIMIZER BRACKET: DX 5.05362e-05 5.05362e-05 DU -391.15 597.19 DUDX -1.61918e+07 1.21549e+06 2.37094e+07 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 28067.7882 44546.6935 8592.5440 4015.5672 -50.3097 53565.7310 0.0000 25944.4743 0.0000 164682.4885 0.0000 164682.4885 164682.4885 0.0000 LINE MINIMIZER BRACKET: DX 4.54826e-05 5.05362e-06 DU -392.485 1.33535 DUDX -1.61918e+07 -679504 1.21549e+06 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 28065.9592 44543.7288 8597.8521 4015.1897 -50.3105 53564.7633 0.0000 25944.6847 0.0000 164681.8673 0.0000 164681.8673 164681.8673 0.0000 LINE MINIMIZER BRACKET: DX 1.81933e-06 3.23429e-06 DU -0.621197 1.95655 DUDX -679504 -2448.15 1.21549e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.30405e+07 TO 43040.5 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 27855.9396 44430.0413 8526.3470 3994.0622 -50.3367 52636.2726 0.0000 25950.2842 0.0000 163342.6102 0.0000 163342.6102 163342.6102 0.0000 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 27779.2381 44370.8114 8676.9497 4003.9543 -50.3477 52061.7693 0.0000 25956.0319 0.0000 162798.4069 0.0000 162798.4069 162798.4069 0.0000 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 27842.2467 44366.3033 9030.9966 4044.0537 -50.3437 51795.9006 0.0000 25961.9404 0.0000 162991.0975 0.0000 162991.0975 162991.0975 0.0000 LINE MINIMIZER BRACKET: DX 4.65623e-05 4.65623e-05 DU -544.203 192.691 DUDX -1.99275e+07 -3.64304e+06 1.18524e+07 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 27781.2123 44364.8599 8742.4360 4010.6419 -50.3482 51972.5333 0.0000 25957.4008 0.0000 162778.7360 0.0000 162778.7360 162778.7360 0.0000 LINE MINIMIZER BRACKET: DX 1.08996e-05 3.56626e-05 DU -19.6708 212.361 DUDX -3.64304e+06 27050.1 1.18524e+07 LINE MINIMIZER REDUCING GRADIENT FROM 4.14929e+07 TO 41492.9 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 27648.5080 44277.2762 8472.8455 4014.8794 -50.3223 51136.0244 0.0000 25961.7995 0.0000 161461.0106 0.0000 161461.0106 161461.0106 0.0000 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 27622.0400 44232.7017 8427.8462 4043.3442 -50.2920 50533.9072 0.0000 25966.3667 0.0000 160775.9140 0.0000 160775.9140 160775.9140 0.0000 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 27703.2398 44231.1190 8600.3398 4094.8469 -50.2579 50139.4991 0.0000 25971.1124 0.0000 160689.8992 0.0000 160689.8992 160689.8992 0.0000 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 27894.4545 44271.7503 8982.7466 4170.7050 -50.2200 49949.0380 0.0000 25976.0387 0.0000 161194.5130 0.0000 161194.5130 161194.5130 0.0000 LINE MINIMIZER BRACKET: DX 4.30521e-05 4.30521e-05 DU -86.0149 504.614 DUDX -8.86644e+06 4.81815e+06 1.88875e+07 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 27662.1104 44226.7960 8515.3206 4073.9692 -50.2704 50255.7837 0.0000 25969.4148 0.0000 160653.1242 0.0000 160653.1242 160653.1242 0.0000 LINE MINIMIZER BRACKET: DX 2.78358e-05 1.52164e-05 DU -122.79 36.775 DUDX -8.86644e+06 14186.6 4.81815e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.20601e+07 TO 32060.1 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 27496.3848 44112.2164 8483.9659 4043.8448 -50.1954 49301.3793 0.0000 25972.6806 0.0000 159360.2765 0.0000 159360.2765 159360.2765 0.0000 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 27427.0739 44031.9847 8911.4577 4049.1511 -50.1178 48573.6668 0.0000 25976.0550 0.0000 158919.2715 0.0000 158919.2715 158919.2715 0.0000 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 27455.3696 43983.6141 9669.5629 4089.7437 -50.0377 48061.2392 0.0000 25979.5767 0.0000 159189.0686 0.0000 159189.0686 159189.0686 0.0000 LINE MINIMIZER BRACKET: DX 5.39643e-05 5.39643e-05 DU -441.005 269.797 DUDX -1.70923e+07 720309 8.34941e+06 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 27429.6360 44038.5863 8841.6779 4047.0293 -50.1256 48636.7054 0.0000 25975.7116 0.0000 158919.2207 0.0000 158919.2207 158919.2207 0.0000 LINE MINIMIZER BRACKET: DX 4.85679e-05 5.39643e-06 DU -441.056 0.0507959 DUDX -1.70923e+07 -739030 720309 LINE MINIMIZER REDUCING GRADIENT FROM 4.03268e+08 TO 403268 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 27404.7064 43990.1824 8597.5041 4035.5360 -50.1355 48476.5085 0.0000 25976.5832 0.0000 158430.8850 0.0000 158430.8850 158430.8850 0.0000 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 27389.7238 43953.5925 8609.0770 4026.7279 -50.1448 48331.1014 0.0000 25977.5988 0.0000 158237.6766 0.0000 158237.6766 158237.6766 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.82861e+07 TO 28286.1 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 26897.5251 43740.1574 8276.1522 3979.5462 -50.2486 47657.9055 0.0000 25974.9980 0.0000 156476.0358 0.0000 156476.0358 156476.0358 0.0000 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 26551.9406 43543.3757 8947.5898 4007.9097 -50.3186 47299.4166 0.0000 25972.5594 0.0000 156272.4733 0.0000 156272.4733 156272.4733 0.0000 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 26355.2710 43375.2238 10336.6356 4103.1904 -50.3624 47235.5321 0.0000 25970.3160 0.0000 157325.8064 0.0000 157325.8064 157325.8064 0.0000 LINE MINIMIZER BRACKET: DX 9.85485e-05 9.85485e-05 DU -203.563 1053.33 DUDX -9.33972e+06 4.74758e+06 1.62623e+07 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 26655.6092 43609.2291 8617.9831 3990.6842 -50.2974 47390.8735 0.0000 25973.3878 0.0000 156187.4696 0.0000 156187.4696 156187.4696 0.0000 LINE MINIMIZER BRACKET: DX 6.42131e-05 3.43354e-05 DU -288.566 85.0037 DUDX -9.33972e+06 147787 4.74758e+06 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 26676.9903 43621.8962 8567.0222 3988.3332 -50.2930 47411.9013 0.0000 25973.5454 0.0000 156189.3956 0.0000 156189.3956 156189.3956 0.0000 LINE MINIMIZER BRACKET: DX 6.42131e-06 3.43354e-05 DU -1.92603 85.0037 DUDX -749345 147787 4.74758e+06 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 26659.0947 43611.3124 8609.3309 3990.2775 -50.2967 47394.2584 0.0000 25973.4138 0.0000 156187.3911 0.0000 156187.3911 156187.3911 0.0000 LINE MINIMIZER BRACKET: DX 5.36154e-06 1.05977e-06 DU -2.00456 0.0785248 DUDX -749345 419.313 147787 LINE MINIMIZER REDUCING GRADIENT FROM 2.78138e+07 TO 27813.8 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 26269.1286 43354.2273 8391.3711 3900.1438 -50.2463 46984.3129 0.0000 25971.5387 0.0000 154820.4762 0.0000 154820.4762 154820.4762 0.0000 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 26019.5057 43130.0690 8525.5815 3890.3274 -50.1860 46769.0747 0.0000 25969.7556 0.0000 154254.1279 0.0000 154254.1279 154254.1279 0.0000 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 25910.4509 42948.0282 8861.1242 3932.9700 -50.1166 46757.3376 0.0000 25968.0581 0.0000 154327.8524 0.0000 154327.8524 154327.8524 0.0000 LINE MINIMIZER BRACKET: DX 6.84335e-05 6.84335e-05 DU -566.348 73.7245 DUDX -1.34953e+07 -3.4355e+06 5.58711e+06 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 25961.3947 43055.4819 8633.0586 3901.4115 -50.1606 46739.3730 0.0000 25969.0997 0.0000 154209.6588 0.0000 154209.6588 154209.6588 0.0000 LINE MINIMIZER BRACKET: DX 2.60484e-05 4.23851e-05 DU -44.4691 118.194 DUDX -3.4355e+06 8471.12 5.58711e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.02229e+07 TO 20222.9 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 25730.8493 42861.5915 8412.0394 3879.0962 -50.1019 46499.4603 0.0000 25968.3999 0.0000 153301.3346 0.0000 153301.3346 153301.3346 0.0000 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 25570.1901 42678.9814 8747.1936 3898.6189 -50.0414 46384.3083 0.0000 25967.7633 0.0000 153197.0142 0.0000 153197.0142 153197.0142 0.0000 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 25479.7552 42513.3560 9342.8198 3947.9595 -49.9782 46397.1285 0.0000 25967.1966 0.0000 153598.2375 0.0000 153598.2375 153598.2375 0.0000 LINE MINIMIZER BRACKET: DX 6.55384e-05 6.55384e-05 DU -104.32 401.223 DUDX -7.43166e+06 3.2079e+06 8.63101e+06 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 25616.0948 42738.5721 8586.5063 3888.1341 -50.0619 46408.8140 0.0000 25967.9683 0.0000 153156.0277 0.0000 153156.0277 153156.0277 0.0000 LINE MINIMIZER BRACKET: DX 4.36367e-05 2.19017e-05 DU -145.307 40.9865 DUDX -7.43166e+06 393458 3.2079e+06 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 25626.1753 42750.6370 8559.1233 3886.4846 -50.0660 46415.3818 0.0000 25968.0101 0.0000 153155.7462 0.0000 153155.7462 153155.7462 0.0000 LINE MINIMIZER BRACKET: DX 3.92731e-05 4.36367e-06 DU -145.588 0.281457 DUDX -7.43166e+06 -270017 393458 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 25622.0695 42745.7606 8569.9559 3887.1318 -50.0643 46412.6640 0.0000 25967.9932 0.0000 153155.5108 0.0000 153155.5108 153155.5108 0.0000 LINE MINIMIZER BRACKET: DX 1.76115e-06 2.60253e-06 DU -0.235474 0.516931 DUDX -270017 1778.42 393458 LINE MINIMIZER REDUCING GRADIENT FROM 4.06266e+07 TO 40626.6 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 25446.8583 42563.8719 8228.1798 3851.8823 -50.0570 46262.9361 0.0000 25967.6830 0.0000 152271.3545 0.0000 152271.3545 152271.3545 0.0000 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 25329.4837 42401.1139 8377.0284 3858.5967 -50.0478 46226.6082 0.0000 25967.4559 0.0000 152110.2390 0.0000 152110.2390 152110.2390 0.0000 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 25271.8332 42268.9678 8687.0941 3890.2905 -50.0359 46314.5721 0.0000 25967.2924 0.0000 152350.0144 0.0000 152350.0144 152350.0144 0.0000 LINE MINIMIZER BRACKET: DX 3.78868e-05 3.78868e-05 DU -161.116 239.775 DUDX -1.10337e+07 1.46371e+06 1.10832e+07 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 25341.2279 42420.3446 8346.5776 3856.1213 -50.0491 46224.6177 0.0000 25967.4809 0.0000 152106.3210 0.0000 152106.3210 152106.3210 0.0000 LINE MINIMIZER BRACKET: DX 3.30361e-05 4.85065e-06 DU -165.034 3.91802 DUDX -1.10337e+07 145052 1.46371e+06 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 25349.7836 42433.7300 8327.3189 3854.6725 -50.0500 46224.4074 0.0000 25967.4985 0.0000 152107.3611 0.0000 152107.3611 152107.3611 0.0000 LINE MINIMIZER BRACKET: DX 3.30361e-06 4.85065e-06 DU -1.04008 3.91802 DUDX -778502 145052 1.46371e+06 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 25342.5473 42422.4402 8343.4580 3855.8798 -50.0492 46224.5232 0.0000 25967.4836 0.0000 152106.2829 0.0000 152106.2829 152106.2829 0.0000 LINE MINIMIZER BRACKET: DX 2.78262e-06 5.20997e-07 DU -1.07812 0.0380428 DUDX -778502 881.693 145052 LINE MINIMIZER REDUCING GRADIENT FROM 1.86455e+07 TO 18645.5 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 25127.5260 42248.0550 8180.0605 3812.7927 -50.0920 45888.9697 0.0000 25967.5461 0.0000 151174.8580 0.0000 151174.8580 151174.8580 0.0000 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 24970.9800 42088.4998 8367.8037 3817.0701 -50.1323 45681.9269 0.0000 25967.6310 0.0000 150843.7792 0.0000 150843.7792 150843.7792 0.0000 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 24873.2514 41946.2378 8842.2800 3859.1145 -50.1695 45598.6780 0.0000 25967.7330 0.0000 151037.1251 0.0000 151037.1251 151037.1251 0.0000 LINE MINIMIZER BRACKET: DX 6.87104e-05 6.87104e-05 DU -331.079 193.346 DUDX -9.04243e+06 -793211 6.23768e+06 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 24957.3457 42071.9625 8407.3501 3820.0179 -50.1366 45666.7519 0.0000 25967.6413 0.0000 150840.9329 0.0000 150840.9329 150840.9329 0.0000 LINE MINIMIZER BRACKET: DX 7.55473e-06 6.11557e-05 DU -2.84624 196.192 DUDX -793211 37107.1 6.23768e+06 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 24958.6771 42073.6067 8403.2424 3819.7032 -50.1361 45668.2024 0.0000 25967.6403 0.0000 150840.9360 0.0000 150840.9360 150840.9360 0.0000 LINE MINIMIZER BRACKET: DX 7.55473e-07 6.11557e-05 DU -0.0030345 196.192 DUDX -45218.8 37107.1 6.23768e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.64863e+07 TO 16486.3 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 24748.8076 41891.0960 8200.4108 3796.8178 -50.1627 45383.9765 0.0000 25968.0495 0.0000 149938.9954 0.0000 149938.9954 149938.9954 0.0000 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 24596.7346 41729.8802 8193.6452 3794.6349 -50.1887 45207.4553 0.0000 25968.4843 0.0000 149440.6460 0.0000 149440.6460 149440.6460 0.0000 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 24502.4024 41590.1615 8381.2049 3815.7063 -50.2138 45132.7212 0.0000 25968.9400 0.0000 149340.9224 0.0000 149340.9224 149340.9224 0.0000 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 24466.1204 41471.8904 8772.9644 3864.8669 -50.2379 45158.3982 0.0000 25969.4132 0.0000 149653.4155 0.0000 149653.4155 149653.4155 0.0000 LINE MINIMIZER BRACKET: DX 6.84451e-05 6.84451e-05 DU -99.7235 312.493 DUDX -4.3656e+06 1.4737e+06 7.83256e+06 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 24520.6747 41623.2604 8315.7207 3808.0120 -50.2076 45142.0772 0.0000 25968.8237 0.0000 149328.3611 0.0000 149328.3611 149328.3611 0.0000 LINE MINIMIZER BRACKET: DX 5.12362e-05 1.72089e-05 DU -112.285 12.5613 DUDX -4.3656e+06 -10410.9 1.4737e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.44429e+07 TO 14442.9 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 24370.3313 41444.7105 8117.2373 3773.4851 -50.1982 44929.5078 0.0000 25969.8614 0.0000 148554.9353 0.0000 148554.9353 148554.9353 0.0000 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 24267.1662 41281.1532 8164.3607 3767.5945 -50.1874 44803.2568 0.0000 25970.9059 0.0000 148204.2499 0.0000 148204.2499 148204.2499 0.0000 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 24210.5951 41132.4623 8481.7273 3793.3140 -50.1754 44761.7527 0.0000 25971.9532 0.0000 148301.6292 0.0000 148301.6292 148301.6292 0.0000 LINE MINIMIZER BRACKET: DX 7.07969e-05 7.07969e-05 DU -350.685 97.3793 DUDX -8.02695e+06 -1.80929e+06 4.52615e+06 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 24246.3800 41237.3995 8226.8462 3771.6457 -50.1841 44782.8372 0.0000 25971.2033 0.0000 148186.1277 0.0000 148186.1277 148186.1277 0.0000 LINE MINIMIZER BRACKET: DX 2.01102e-05 5.06867e-05 DU -18.1222 115.501 DUDX -1.80929e+06 7000.15 4.52615e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.8337e+07 TO 18337 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 24115.1057 41033.4968 8070.2241 3749.0409 -50.1694 44606.1532 0.0000 25972.2628 0.0000 147496.1142 0.0000 147496.1142 147496.1142 0.0000 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 24026.0040 40846.4234 8165.1993 3754.9701 -50.1605 44505.1157 0.0000 25973.3542 0.0000 147220.9061 0.0000 147220.9061 147220.9061 0.0000 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 23978.8441 40679.2264 8431.9383 3781.1222 -50.1564 44481.9355 0.0000 25974.4802 0.0000 147277.3903 0.0000 147277.3903 147277.3903 0.0000 LINE MINIMIZER BRACKET: DX 5.32357e-05 5.32357e-05 DU -275.208 56.4842 DUDX -8.59343e+06 -1.99749e+06 4.17237e+06 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 24005.9931 40789.5737 8234.0781 3761.4370 -50.1588 44488.7820 0.0000 25973.7179 0.0000 147203.4230 0.0000 147203.4230 147203.4230 0.0000 LINE MINIMIZER BRACKET: DX 1.73839e-05 3.58518e-05 DU -17.4831 73.9673 DUDX -1.99749e+06 -13354.7 4.17237e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.69007e+07 TO 16900.7 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 23902.7811 40552.9846 8044.0118 3729.3328 -50.1247 44320.9836 0.0000 25974.3606 0.0000 146474.3298 0.0000 146474.3298 146474.3298 0.0000 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 23849.3946 40339.3630 8103.2140 3724.5566 -50.0934 44243.5075 0.0000 25975.0277 0.0000 146184.9701 0.0000 146184.9701 146184.9701 0.0000 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 23846.4700 40148.3045 8428.3358 3745.4685 -50.0636 44259.5714 0.0000 25975.7197 0.0000 146353.8061 0.0000 146353.8061 146353.8061 0.0000 LINE MINIMIZER BRACKET: DX 5.7261e-05 5.7261e-05 DU -289.36 168.836 DUDX -8.97075e+06 -1.07297e+06 6.94771e+06 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 23846.0689 40312.5851 8131.1555 3725.8896 -50.0894 44240.1368 0.0000 25975.1184 0.0000 146180.8650 0.0000 146180.8650 146180.8650 0.0000 LINE MINIMIZER BRACKET: DX 7.63886e-06 4.96222e-05 DU -4.10508 172.941 DUDX -1.07297e+06 -2180.81 6.94771e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.61018e+07 TO 16101.8 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 23760.1177 40062.5349 8013.2339 3696.5187 -49.9799 44067.5528 0.0000 25975.9910 0.0000 145525.9693 0.0000 145525.9693 145525.9693 0.0000 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 23727.3790 39835.6376 8307.9923 3697.1613 -49.8721 43989.9339 0.0000 25976.9096 0.0000 145485.1415 0.0000 145485.1415 145485.1415 0.0000 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 23746.9225 39641.2669 8800.8239 3727.5368 -49.7664 44012.6769 0.0000 25977.8626 0.0000 145857.3232 0.0000 145857.3232 145857.3232 0.0000 LINE MINIMIZER BRACKET: DX 6.31111e-05 6.31111e-05 DU -40.8278 372.182 DUDX -4.80588e+06 2.85245e+06 8.94031e+06 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 23734.3715 39924.6535 8156.6145 3693.3146 -49.9158 44009.8181 0.0000 25976.5305 0.0000 145445.3868 0.0000 145445.3868 145445.3868 0.0000 LINE MINIMIZER BRACKET: DX 3.73891e-05 2.57219e-05 DU -80.5825 39.7547 DUDX -4.80588e+06 184267 2.85245e+06 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 23736.1131 39938.0174 8137.5666 3693.1654 -49.9222 44014.0677 0.0000 25976.4758 0.0000 145445.4838 0.0000 145445.4838 145445.4838 0.0000 LINE MINIMIZER BRACKET: DX 3.73891e-06 2.57219e-05 DU -0.0970347 39.7547 DUDX -238250 184267 2.85245e+06 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 23735.1121 39930.4979 8148.1622 3693.2364 -49.9186 44011.6385 0.0000 25976.5065 0.0000 145445.2350 0.0000 145445.2350 145445.2350 0.0000 LINE MINIMIZER BRACKET: DX 2.10025e-06 1.63866e-06 DU -0.248852 0.151817 DUDX -238250 594.603 184267 LINE MINIMIZER REDUCING GRADIENT FROM 1.54527e+07 TO 15452.7 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 23657.2134 39676.2980 7975.5471 3660.3246 -49.7926 43778.1864 0.0000 25977.9849 0.0000 144675.7619 0.0000 144675.7619 144675.7619 0.0000 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 23645.4582 39462.1885 8101.1612 3657.2872 -49.6698 43675.2844 0.0000 25979.5446 0.0000 144471.2543 0.0000 144471.2543 144471.2543 0.0000 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 23698.0480 39287.6420 8653.2512 3689.8106 -49.5502 43710.1002 0.0000 25981.1771 0.0000 144970.4791 0.0000 144970.4791 144970.4791 0.0000 LINE MINIMIZER BRACKET: DX 7.06157e-05 7.06157e-05 DU -204.508 499.225 DUDX -7.00466e+06 1.5234e+06 1.32347e+07 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 23642.8446 39496.2206 8055.0540 3655.5311 -49.6907 43683.4848 0.0000 25979.2702 0.0000 144462.7146 0.0000 144462.7146 144462.7146 0.0000 LINE MINIMIZER BRACKET: DX 5.84449e-05 1.21707e-05 DU -213.047 8.53971 DUDX -7.00466e+06 -103857 1.5234e+06 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 23643.0197 39492.7640 8059.1475 3655.6615 -49.6886 43682.4829 0.0000 25979.2975 0.0000 144462.6845 0.0000 144462.6845 144462.6845 0.0000 LINE MINIMIZER BRACKET: DX 1.21707e-06 1.09536e-05 DU -0.030051 8.56976 DUDX -103857 54599.2 1.5234e+06 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 23642.9573 39493.9528 8057.7255 3655.6155 -49.6893 43682.8233 0.0000 25979.2881 0.0000 144462.6731 0.0000 144462.6731 144462.6731 0.0000 LINE MINIMIZER BRACKET: DX 7.98035e-07 4.19036e-07 DU -0.0414416 0.0113906 DUDX -103857 -57.4033 54599.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.64572e+07 TO 16457.2 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 23589.1448 39272.8998 7926.6980 3649.4855 -49.5496 43473.7651 0.0000 25981.6424 0.0000 143844.0859 0.0000 143844.0859 143844.0859 0.0000 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 23591.2538 39077.1578 8452.9299 3677.8634 -49.4128 43384.2344 0.0000 25984.0855 0.0000 144118.1120 0.0000 144118.1120 144118.1120 0.0000 LINE MINIMIZER BRACKET: DX 6.40141e-05 6.40141e-05 DU -618.587 274.026 DUDX -1.64572e+07 -2.74486e+06 1.00556e+07 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 23585.1236 39232.6842 7978.5626 3652.5854 -49.5227 43446.6464 0.0000 25982.1132 0.0000 143828.1928 0.0000 143828.1928 143828.1928 0.0000 LINE MINIMIZER BRACKET: DX 1.2505e-05 5.15091e-05 DU -15.8931 289.919 DUDX -2.74486e+06 201420 1.00556e+07 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 23585.4295 39236.6637 7972.1248 3652.2134 -49.5254 43449.1527 0.0000 25982.0659 0.0000 143828.1246 0.0000 143828.1246 143828.1246 0.0000 LINE MINIMIZER BRACKET: DX 1.12545e-05 1.2505e-06 DU -15.9613 0.0681949 DUDX -2.74486e+06 -92473.2 201420 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 23585.3310 39235.4111 7974.1197 3652.3289 -49.5245 43448.3595 0.0000 25982.0808 0.0000 143828.1065 0.0000 143828.1065 143828.1065 0.0000 LINE MINIMIZER BRACKET: DX 3.93306e-07 8.57193e-07 DU -0.0181555 0.0863504 DUDX -92473.2 14.7514 201420 LINE MINIMIZER REDUCING GRADIENT FROM 2.23362e+07 TO 22336.2 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 23507.1210 39000.0566 7908.6158 3624.8409 -49.4092 43179.9289 0.0000 25984.6571 0.0000 143155.8111 0.0000 143155.8111 143155.8111 0.0000 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 23486.6066 38795.4413 8179.0056 3633.5309 -49.2959 43021.5696 0.0000 25987.2859 0.0000 143054.1440 0.0000 143054.1440 143054.1440 0.0000 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 23525.5485 38625.2273 8656.0994 3667.8441 -49.1834 42975.9311 0.0000 25989.9583 0.0000 143391.4253 0.0000 143391.4253 143391.4253 0.0000 LINE MINIMIZER BRACKET: DX 4.69537e-05 4.69537e-05 DU -101.667 337.281 DUDX -7.66491e+06 2.8584e+06 1.12755e+07 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 23486.4821 38850.2860 8076.4420 3628.1131 -49.3281 43055.3496 0.0000 25986.5329 0.0000 143033.8777 0.0000 143033.8777 143033.8777 0.0000 LINE MINIMIZER BRACKET: DX 3.35957e-05 1.3358e-05 DU -121.933 20.2662 DUDX -7.66491e+06 145016 2.8584e+06 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 23487.2018 38864.5105 8053.5079 3627.0925 -49.3361 43065.2645 0.0000 25986.3442 0.0000 143034.5852 0.0000 143034.5852 143034.5852 0.0000 LINE MINIMIZER BRACKET: DX 3.35957e-06 1.3358e-05 DU -0.707455 20.2662 DUDX -568360 145016 2.8584e+06 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 23486.6045 38853.1725 8071.6674 3627.8935 -49.3297 43057.3252 0.0000 25986.4944 0.0000 143033.8278 0.0000 143033.8278 143033.8278 0.0000 LINE MINIMIZER BRACKET: DX 2.67453e-06 6.85038e-07 DU -0.757427 0.0499722 DUDX -568360 633.743 145016 LINE MINIMIZER REDUCING GRADIENT FROM 2.23704e+07 TO 22370.4 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 23411.9236 38640.2649 7889.4198 3605.3862 -49.2001 42803.6195 0.0000 25988.4099 0.0000 142289.8238 0.0000 142289.8238 142289.8238 0.0000 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 23401.7116 38467.6860 7974.3360 3614.8457 -49.0702 42670.1877 0.0000 25990.3672 0.0000 142070.0641 0.0000 142070.0641 142070.0641 0.0000 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 0.0289254 s/step 0.334785 days/ns 81.8906 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 23458.3873 38336.7599 8261.7222 3654.9603 -48.9397 42667.8124 0.0000 25992.3679 0.0000 142323.0703 0.0000 142323.0703 142323.0703 0.0000 LINE MINIMIZER BRACKET: DX 4.86619e-05 4.86619e-05 DU -219.76 253.006 DUDX -9.62133e+06 432533 9.94478e+06 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 23399.7695 38483.0869 7955.9843 3612.5139 -49.0832 42677.8737 0.0000 25990.1696 0.0000 142070.3148 0.0000 142070.3148 142070.3148 0.0000 LINE MINIMIZER BRACKET: DX 4.86619e-06 4.86619e-05 DU -0.250648 253.006 DUDX -536613 432533 9.94478e+06 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 23400.7615 38474.5155 7965.8856 3613.7662 -49.0760 42673.4616 0.0000 25990.2788 0.0000 142069.5933 0.0000 142069.5933 142069.5933 0.0000 LINE MINIMIZER BRACKET: DX 2.69201e-06 2.17418e-06 DU -0.721432 0.470784 DUDX -536613 308.426 432533 LINE MINIMIZER REDUCING GRADIENT FROM 1.87348e+07 TO 18734.8 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 23327.1650 38256.6123 7839.4426 3620.7225 -48.9317 42419.8982 0.0000 25992.1124 0.0000 141407.0212 0.0000 141407.0212 141407.0212 0.0000 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 23328.6957 38080.5946 8331.6322 3681.3431 -48.7922 42312.0129 0.0000 25994.0221 0.0000 141679.5083 0.0000 141679.5083 141679.5083 0.0000 LINE MINIMIZER BRACKET: DX 6.37556e-05 6.37556e-05 DU -662.572 272.487 DUDX -1.87348e+07 -3.0244e+06 1.0887e+07 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 23321.1424 38216.6682 7891.3553 3628.9952 -48.9024 42385.2065 0.0000 25992.5007 0.0000 141386.9659 0.0000 141386.9659 141386.9659 0.0000 LINE MINIMIZER BRACKET: DX 1.321e-05 5.05456e-05 DU -20.0553 292.542 DUDX -3.0244e+06 2520.92 1.0887e+07 LINE MINIMIZER REDUCING GRADIENT FROM 2.44123e+07 TO 24412.3 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 23229.1047 37983.9177 7869.7021 3590.3508 -48.7903 42058.5105 0.0000 25995.1668 0.0000 140677.9623 0.0000 140677.9623 140677.9623 0.0000 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 23223.4601 37796.5921 8352.9777 3609.0356 -48.6839 41873.5698 0.0000 25997.9525 0.0000 140804.9039 0.0000 140804.9039 140804.9039 0.0000 LINE MINIMIZER BRACKET: DX 5.00472e-05 5.00472e-05 DU -709.004 126.942 DUDX -2.44123e+07 -4.74959e+06 9.29304e+06 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 23217.5273 37917.6301 7985.5444 3591.4645 -48.7550 41982.3725 0.0000 25996.0612 0.0000 140641.8449 0.0000 140641.8449 140641.8449 0.0000 LINE MINIMIZER BRACKET: DX 1.63123e-05 3.37349e-05 DU -36.1174 163.059 DUDX -4.74959e+06 217519 9.29304e+06 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 23218.2678 37924.0351 7971.9393 3591.1132 -48.7585 41989.3054 0.0000 25995.9712 0.0000 140641.8734 0.0000 140641.8734 140641.8734 0.0000 LINE MINIMIZER BRACKET: DX 1.63123e-06 3.37349e-05 DU -0.0284853 163.059 DUDX -253231 217519 9.29304e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.48385e+07 TO 24838.5 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 23108.6324 37725.6822 7860.1903 3556.9776 -48.6770 41664.2824 0.0000 25998.5851 0.0000 139865.6731 0.0000 139865.6731 139865.6731 0.0000 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 23078.1423 37568.8408 8055.0229 3553.1774 -48.5986 41474.4390 0.0000 26001.3077 0.0000 139682.3316 0.0000 139682.3316 139682.3316 0.0000 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 23129.7685 37452.9854 8555.2648 3576.8657 -48.5235 41430.0309 0.0000 26004.1637 0.0000 140100.5555 0.0000 140100.5555 140100.5555 0.0000 LINE MINIMIZER BRACKET: DX 4.59832e-05 4.59832e-05 DU -183.342 418.224 DUDX -1.02807e+07 2.36004e+06 1.61007e+07 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 23077.6993 37594.8389 7996.7637 3551.7685 -48.6129 41499.1440 0.0000 26000.7929 0.0000 139672.3945 0.0000 139672.3945 139672.3945 0.0000 LINE MINIMIZER BRACKET: DX 3.74344e-05 8.54885e-06 DU -193.279 9.93708 DUDX -1.02807e+07 -28982.4 2.36004e+06 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 23077.6167 37592.1746 8002.1295 3551.8667 -48.6114 41496.4510 0.0000 26000.8441 0.0000 139672.4711 0.0000 139672.4711 139672.4711 0.0000 LINE MINIMIZER BRACKET: DX 3.74344e-05 8.54885e-07 DU -193.279 0.0765659 DUDX -1.02807e+07 -28982.4 208335 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 23077.6877 37594.5124 7997.4142 3551.7800 -48.6127 41498.8122 0.0000 26000.7992 0.0000 139672.3930 0.0000 139672.3930 139672.3930 0.0000 LINE MINIMIZER BRACKET: DX 1.04503e-07 7.50382e-07 DU -0.0014948 0.0780607 DUDX -28982.4 11.6671 208335 LINE MINIMIZER REDUCING GRADIENT FROM 1.85189e+07 TO 18518.9 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 22941.9400 37420.1911 7873.4313 3526.1411 -48.5352 41193.6016 0.0000 26002.9432 0.0000 138909.7131 0.0000 138909.7131 138909.7131 0.0000 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 22872.8496 37270.5820 7974.1992 3530.3948 -48.4616 41007.7509 0.0000 26005.1848 0.0000 138612.4997 0.0000 138612.4997 138612.4997 0.0000 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 22873.1961 37144.0264 8313.4290 3562.8769 -48.3914 40951.1726 0.0000 26007.5371 0.0000 138803.8468 0.0000 138803.8468 138803.8468 0.0000 LINE MINIMIZER BRACKET: DX 5.58905e-05 5.58905e-05 DU -297.213 191.347 DUDX -9.54188e+06 -996334 7.53594e+06 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 22869.3620 37255.1764 8000.4918 3532.7180 -48.4535 40994.6759 0.0000 26005.4445 0.0000 138609.4153 0.0000 138609.4153 138609.4153 0.0000 LINE MINIMIZER BRACKET: DX 6.29937e-06 4.95912e-05 DU -3.08447 194.432 DUDX -996334 19082.8 7.53594e+06 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 22869.6710 37256.7040 7997.7174 3532.4696 -48.4543 40995.9093 0.0000 26005.4185 0.0000 138609.4354 0.0000 138609.4354 138609.4354 0.0000 LINE MINIMIZER BRACKET: DX 6.29937e-07 4.95912e-05 DU -0.0201891 194.432 DUDX -82992 19082.8 7.53594e+06 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 22869.4190 37255.4612 7999.9716 3532.6714 -48.4536 40994.9048 0.0000 26005.4397 0.0000 138609.4142 0.0000 138609.4142 138609.4142 0.0000 LINE MINIMIZER BRACKET: DX 5.12389e-07 1.17548e-07 DU -0.0212642 0.00107505 DUDX -82992 27.1994 19082.8 LINE MINIMIZER REDUCING GRADIENT FROM 2.53083e+07 TO 25308.3 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 22779.4579 37102.8175 7848.0965 3521.3147 -48.3511 40722.0823 0.0000 26007.4692 0.0000 137932.8870 0.0000 137932.8870 137932.8870 0.0000 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 22748.8254 36975.4410 7955.1387 3527.7169 -48.2506 40561.2528 0.0000 26009.5834 0.0000 137729.7077 0.0000 137729.7077 137729.7077 0.0000 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 22779.5968 36874.9651 8237.6422 3549.4135 -48.1519 40520.0787 0.0000 26011.7825 0.0000 137925.3269 0.0000 137925.3269 137925.3269 0.0000 LINE MINIMIZER BRACKET: DX 3.90362e-05 3.90362e-05 DU -203.179 195.619 DUDX -1.08567e+07 128878 9.74248e+06 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 22749.1611 36986.9927 7935.4643 3526.3600 -48.2606 40572.1070 0.0000 26009.3681 0.0000 137731.1926 0.0000 137731.1926 137731.1926 0.0000 LINE MINIMIZER BRACKET: DX 3.90362e-06 3.90362e-05 DU -1.48496 195.619 DUDX -891932 128878 9.74248e+06 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 22748.8340 36976.8877 7952.5525 3527.5368 -48.2519 40562.5605 0.0000 26009.5560 0.0000 137729.6757 0.0000 137729.6757 137729.6757 0.0000 LINE MINIMIZER BRACKET: DX 3.4097e-06 4.9392e-07 DU -1.51697 0.0320095 DUDX -891932 475.647 128878 LINE MINIMIZER REDUCING GRADIENT FROM 2.39595e+07 TO 23959.5 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 22693.3806 36844.1285 7810.7608 3500.3739 -48.1642 40239.6188 0.0000 26012.2315 0.0000 137052.3299 0.0000 137052.3299 137052.3299 0.0000 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 22694.5550 36736.0569 7889.8700 3487.8477 -48.0777 40028.3825 0.0000 26014.9481 0.0000 136803.5824 0.0000 136803.5824 136803.5824 0.0000 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 22753.6876 36655.1183 8123.1606 3490.1172 -47.9923 39935.4791 0.0000 26017.7209 0.0000 136927.2915 0.0000 136927.2915 136927.2915 0.0000 LINE MINIMIZER BRACKET: DX 4.01087e-05 4.01087e-05 DU -248.747 123.709 DUDX -1.12653e+07 -1.44156e+06 7.62096e+06 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 22700.0528 36721.3120 7917.6941 3487.2107 -48.0640 40005.4098 0.0000 26015.3849 0.0000 136799.0002 0.0000 136799.0002 136799.0002 0.0000 LINE MINIMIZER BRACKET: DX 6.38758e-06 3.37211e-05 DU -4.58221 128.291 DUDX -1.44156e+06 4832.03 7.62096e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.10643e+07 TO 21064.3 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 22656.4840 36600.2822 7821.4184 3469.7995 -48.0036 39575.3020 0.0000 26018.9952 0.0000 136094.2775 0.0000 136094.2775 136094.2775 0.0000 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 22670.2217 36506.1994 7906.9704 3476.0270 -47.9435 39257.9714 0.0000 26022.6595 0.0000 135792.1058 0.0000 135792.1058 135792.1058 0.0000 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 22742.8731 36439.1860 8157.2243 3505.6343 -47.8838 39051.7472 0.0000 26026.3757 0.0000 135875.1568 0.0000 135875.1568 135875.1568 0.0000 LINE MINIMIZER BRACKET: DX 4.52324e-05 4.52324e-05 DU -302.172 83.051 DUDX -1.10689e+07 -2.3668e+06 6.01531e+06 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 22684.6389 36484.5921 7961.5063 3482.0124 -47.9267 39188.6081 0.0000 26023.7009 0.0000 135777.1319 0.0000 135777.1319 135777.1319 0.0000 LINE MINIMIZER BRACKET: DX 1.2736e-05 3.24964e-05 DU -14.9739 98.0249 DUDX -2.3668e+06 11292.2 6.01531e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.1249e+07 TO 21249 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 22640.4480 36389.7908 7854.3926 3493.3631 -47.8698 38699.0331 0.0000 26027.6714 0.0000 135056.8292 0.0000 135056.8292 135056.8292 0.0000 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 22658.3665 36323.0019 7922.0033 3527.0860 -47.8139 38323.6425 0.0000 26031.6822 0.0000 134737.9684 0.0000 134737.9684 134737.9684 0.0000 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 22740.2258 36283.3595 8177.4295 3584.4969 -47.7590 38059.5434 0.0000 26035.7295 0.0000 134833.0257 0.0000 134833.0257 134833.0257 0.0000 LINE MINIMIZER BRACKET: DX 4.51903e-05 4.51903e-05 DU -318.861 95.0573 DUDX -1.16041e+07 -2.44733e+06 6.54537e+06 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 22674.0032 36309.6998 7972.6642 3540.2384 -47.7990 38241.7156 0.0000 26032.7670 0.0000 134723.2893 0.0000 134723.2893 134723.2893 0.0000 LINE MINIMIZER BRACKET: DX 1.21512e-05 3.30391e-05 DU -14.6791 109.736 DUDX -2.44733e+06 27934.8 6.54537e+06 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 22672.2305 36310.9422 7966.9815 3538.8454 -47.8005 38249.5476 0.0000 26032.6584 0.0000 134723.4051 0.0000 134723.4051 134723.4051 0.0000 LINE MINIMIZER BRACKET: DX 1.21512e-06 3.30391e-05 DU -0.115817 109.736 DUDX -218581 27934.8 6.54537e+06 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 22673.8000 36309.8396 7972.0134 3540.0797 -47.7992 38242.5992 0.0000 26032.7547 0.0000 134723.2874 0.0000 134723.2874 134723.2874 0.0000 LINE MINIMIZER BRACKET: DX 1.07741e-06 1.37706e-07 DU -0.11774 0.0019233 DUDX -218581 12.6172 27934.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.8584e+07 TO 28584 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 22587.6140 36251.6912 7664.0946 3487.2664 -47.7905 38057.9045 0.0000 26032.7689 0.0000 134033.5490 0.0000 134033.5490 134033.5490 0.0000 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 22527.6792 36193.2826 7703.1648 3466.3932 -47.7817 37953.0021 0.0000 26032.7911 0.0000 133828.5313 0.0000 133828.5313 133828.5313 0.0000 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 22494.4658 36139.8329 7907.3316 3463.7514 -47.7728 37960.0357 0.0000 26032.8331 0.0000 133950.4778 0.0000 133950.4778 133950.4778 0.0000 LINE MINIMIZER BRACKET: DX 4.08722e-05 4.08722e-05 DU -205.018 121.946 DUDX -9.52639e+06 -931169 7.06562e+06 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 22522.3155 36186.6261 7720.1020 3465.1882 -47.7806 37946.9877 0.0000 26032.7951 0.0000 133826.2341 0.0000 133826.2341 133826.2341 0.0000 LINE MINIMIZER BRACKET: DX 4.86094e-06 3.60113e-05 DU -2.29723 124.244 DUDX -931169 -14542.9 7.06562e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.53403e+07 TO 15340.3 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 22210.5098 36025.8062 7599.6016 3461.8138 -47.8179 37451.5069 0.0000 26033.2035 0.0000 132734.6239 0.0000 132734.6239 132734.6239 0.0000 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 22038.5247 35903.9409 7915.0920 3519.6965 -47.8530 37204.7226 0.0000 26033.6981 0.0000 132567.8219 0.0000 132567.8219 132567.8219 0.0000 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 22012.6609 35821.8962 8597.1693 3612.7081 -47.8854 37216.7914 0.0000 26034.2587 0.0000 133247.5992 0.0000 133247.5992 133247.5992 0.0000 LINE MINIMIZER BRACKET: DX 0.000108225 0.000108225 DU -166.802 679.777 DUDX -5.59428e+06 2.42878e+06 1.00777e+07 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 22075.8771 35936.9641 7777.6158 3497.1510 -47.8425 37253.9029 0.0000 26033.5398 0.0000 132527.2081 0.0000 132527.2081 132527.2081 0.0000 LINE MINIMIZER BRACKET: DX 7.51202e-05 3.31049e-05 DU -207.416 40.6138 DUDX -5.59428e+06 20224.8 2.42878e+06 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 22086.2411 35944.9791 7751.3612 3492.5514 -47.8401 37268.3248 0.0000 26033.5047 0.0000 132529.1221 0.0000 132529.1221 132529.1221 0.0000 LINE MINIMIZER BRACKET: DX 7.51202e-06 3.31049e-05 DU -1.91399 40.6138 DUDX -530048 20224.8 2.42878e+06 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 22076.8822 35937.7569 7774.9075 3496.6818 -47.8423 37255.2912 0.0000 26033.5363 0.0000 132527.2136 0.0000 132527.2136 132527.2136 0.0000 LINE MINIMIZER BRACKET: DX 7.51202e-07 3.31049e-05 DU -0.00548047 40.6138 DUDX -34739.4 20224.8 2.42878e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.50309e+07 TO 15030.9 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 21886.5661 35802.6082 7582.0336 3459.6775 -47.9038 36818.3860 0.0000 26034.6581 0.0000 131536.0256 0.0000 131536.0256 131536.0256 0.0000 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 21796.4185 35701.4155 7669.9579 3449.6032 -47.9645 36538.6407 0.0000 26035.8613 0.0000 131143.9326 0.0000 131143.9326 131143.9326 0.0000 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 21805.4260 35632.9324 8250.5377 3472.2364 -48.0245 36406.5842 0.0000 26037.1505 0.0000 131556.8428 0.0000 131556.8428 131556.8428 0.0000 LINE MINIMIZER BRACKET: DX 8.69945e-05 8.69945e-05 DU -392.093 412.91 DUDX -7.99543e+06 -774541 1.2752e+07 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 21792.8705 35693.1629 7697.8229 3450.1738 -47.9705 36518.8504 0.0000 26035.9862 0.0000 131140.8961 0.0000 131140.8961 131140.8961 0.0000 LINE MINIMIZER BRACKET: DX 8.69945e-06 7.8295e-05 DU -3.03646 415.947 DUDX -774541 84696 1.2752e+07 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 21793.1807 35693.9732 7694.8372 3450.1026 -47.9699 36520.7635 0.0000 26035.9737 0.0000 131140.8609 0.0000 131140.8609 131140.8609 0.0000 LINE MINIMIZER BRACKET: DX 7.8295e-06 8.69945e-07 DU -3.07173 0.0352738 DUDX -774541 -3513.92 84696 LINE MINIMIZER REDUCING GRADIENT FROM 1.92593e+07 TO 19259.3 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 21689.3424 35557.5758 7822.1311 3422.2302 -48.0044 36237.0077 0.0000 26037.0847 0.0000 130717.3674 0.0000 130717.3674 130717.3674 0.0000 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 21658.4814 35425.5858 8566.4602 3432.3815 -48.0392 36060.8149 0.0000 26038.2368 0.0000 131133.9215 0.0000 131133.9215 131133.9215 0.0000 LINE MINIMIZER BRACKET: DX 5.99158e-05 5.99158e-05 DU -423.493 416.554 DUDX -1.92593e+07 3.21948e+06 9.45236e+06 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 21700.7601 35579.4989 7729.5419 3423.8353 -47.9990 36274.1756 0.0000 26036.9085 0.0000 130696.7213 0.0000 130696.7213 130696.7213 0.0000 LINE MINIMIZER BRACKET: DX 5.05406e-05 9.37523e-06 DU -444.14 20.6461 DUDX -1.92593e+07 1.07832e+06 3.21948e+06 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 21707.6563 35591.3090 7686.6213 3425.1369 -47.9961 36295.3075 0.0000 26036.8138 0.0000 130694.8487 0.0000 130694.8487 130694.8487 0.0000 LINE MINIMIZER BRACKET: DX 4.54865e-05 5.05406e-06 DU -446.012 1.87258 DUDX -1.92593e+07 -378433 1.07832e+06 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 21705.8650 35588.3282 7696.9084 3424.7789 -47.9968 36289.8959 0.0000 26036.8377 0.0000 130694.6174 0.0000 130694.6174 130694.6174 0.0000 LINE MINIMIZER BRACKET: DX 1.27688e-06 3.77718e-06 DU -0.231362 2.10395 DUDX -378433 13243.3 1.07832e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.09227e+07 TO 20922.7 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 21578.8021 35450.4397 7597.5988 3390.0312 -48.0282 35998.1612 0.0000 26037.5062 0.0000 130004.5110 0.0000 130004.5110 130004.5110 0.0000 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 21525.9321 35340.9276 7766.4409 3381.4652 -48.0592 35817.4153 0.0000 26038.2983 0.0000 129822.4201 0.0000 129822.4201 129822.4201 0.0000 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 21548.7355 35262.3988 8103.0001 3396.4445 -48.0899 35749.5373 0.0000 26039.2136 0.0000 130051.2398 0.0000 130051.2398 130051.2398 0.0000 LINE MINIMIZER BRACKET: DX 5.08655e-05 5.08655e-05 DU -182.091 228.82 DUDX -7.98516e+06 586792 8.34867e+06 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 21527.8384 35350.5033 7741.2747 3381.2201 -48.0561 35830.4816 0.0000 26038.2134 0.0000 129821.4754 0.0000 129821.4754 129821.4754 0.0000 LINE MINIMIZER BRACKET: DX 4.57789e-05 5.08655e-06 DU -183.036 0.944763 DUDX -7.98516e+06 -216596 586792 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 21527.2509 35347.8952 7747.8852 3381.2628 -48.0570 35826.8541 0.0000 26038.2362 0.0000 129821.3274 0.0000 129821.3274 129821.3274 0.0000 LINE MINIMIZER BRACKET: DX 1.36917e-06 3.71738e-06 DU -0.14791 1.09267 DUDX -216596 406.956 586792 LINE MINIMIZER REDUCING GRADIENT FROM 2.07839e+07 TO 20783.9 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 21456.8184 35252.7928 7525.4592 3352.0027 -48.0893 35653.4052 0.0000 26039.0165 0.0000 129231.4055 0.0000 129231.4055 129231.4055 0.0000 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 21466.7758 35187.6982 7636.9390 3350.0029 -48.1203 35593.4079 0.0000 26039.8999 0.0000 129226.6034 0.0000 129226.6034 129226.6034 0.0000 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 21558.8996 35156.7923 7929.4138 3371.3889 -48.1501 35657.3920 0.0000 26040.8727 0.0000 129666.6091 0.0000 129666.6091 129666.6091 0.0000 LINE MINIMIZER BRACKET: DX 5.09267e-05 5.09267e-05 DU -4.80206 440.006 DUDX -4.72511e+06 4.24742e+06 1.32021e+07 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 21451.7601 35215.3868 7557.9767 3348.1109 -48.1053 35608.1369 0.0000 26039.4553 0.0000 129172.7213 0.0000 129172.7213 129172.7213 0.0000 LINE MINIMIZER BRACKET: DX 2.60164e-05 2.49103e-05 DU -58.6842 53.8821 DUDX -4.72511e+06 66538.7 4.24742e+06 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 21451.3161 35218.7449 7552.2227 3348.2268 -48.1037 35611.3109 0.0000 26039.4103 0.0000 129173.1281 0.0000 129173.1281 129173.1281 0.0000 LINE MINIMIZER BRACKET: DX 2.60164e-06 2.49103e-05 DU -0.406771 53.8821 DUDX -379852 66538.7 4.24742e+06 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 21451.6803 35215.8825 7557.0862 3348.1244 -48.1050 35608.5913 0.0000 26039.4486 0.0000 129172.7084 0.0000 129172.7084 129172.7084 0.0000 LINE MINIMIZER BRACKET: DX 2.21331e-06 3.88329e-07 DU -0.419701 0.01293 DUDX -379852 159.938 66538.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.25194e+07 TO 12519.4 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 21331.9434 35108.4913 7402.4365 3326.4140 -48.1022 35387.9274 0.0000 26040.4102 0.0000 128549.5204 0.0000 128549.5204 128549.5204 0.0000 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 21303.8251 35038.9332 7746.5462 3361.4992 -48.0950 35288.9444 0.0000 26041.5203 0.0000 128733.1734 0.0000 128733.1734 128733.1734 0.0000 LINE MINIMIZER BRACKET: DX 8.74077e-05 8.74077e-05 DU -623.188 183.653 DUDX -1.25194e+07 -2.30213e+06 6.33771e+06 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 21315.7595 35086.6058 7448.2772 3330.3104 -48.1008 35350.4424 0.0000 26040.6865 0.0000 128523.9810 0.0000 128523.9810 128523.9810 0.0000 LINE MINIMIZER BRACKET: DX 2.28495e-05 6.45581e-05 DU -25.5394 209.192 DUDX -2.30213e+06 53817.3 6.33771e+06 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 21317.0965 35088.6772 7442.2241 3329.7480 -48.1009 35353.8199 0.0000 26040.6585 0.0000 128524.1233 0.0000 128524.1233 128524.1233 0.0000 LINE MINIMIZER BRACKET: DX 2.28495e-06 6.45581e-05 DU -0.142244 209.192 DUDX -178416 53817.3 6.33771e+06 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 21316.0639 35087.0837 7446.8453 3330.1766 -48.1008 35351.2181 0.0000 26040.6800 0.0000 128523.9668 0.0000 128523.9668 128523.9668 0.0000 LINE MINIMIZER BRACKET: DX 1.75523e-06 5.29724e-07 DU -0.156478 0.0142338 DUDX -178416 41.3872 53817.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.21762e+07 TO 12176.2 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 21107.4090 34960.6694 7428.6405 3329.5564 -48.0566 35053.1541 0.0000 26042.3483 0.0000 127873.7211 0.0000 127873.7211 127873.7211 0.0000 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 20991.3969 34873.0547 7741.7104 3365.8393 -48.0092 34889.6342 0.0000 26044.1012 0.0000 127857.7276 0.0000 127857.7276 127857.7276 0.0000 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 20967.6816 34827.8148 8285.9623 3427.2606 -47.9590 34852.4908 0.0000 26045.9358 0.0000 128359.1869 0.0000 128359.1869 128359.1869 0.0000 LINE MINIMIZER BRACKET: DX 8.5001e-05 8.5001e-05 DU -15.9935 501.459 DUDX -3.62396e+06 3.01606e+06 8.67429e+06 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 21034.4883 34909.2090 7560.7289 3345.0071 -48.0319 34950.6460 0.0000 26043.2659 0.0000 127795.3133 0.0000 127795.3133 127795.3133 0.0000 LINE MINIMIZER BRACKET: DX 4.49962e-05 4.00048e-05 DU -78.4078 62.4142 DUDX -3.62396e+06 62569.8 3.01606e+06 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 21040.6146 34913.8489 7543.8938 3343.0540 -48.0344 34959.2658 0.0000 26043.1731 0.0000 127795.8158 0.0000 127795.8158 127795.8158 0.0000 LINE MINIMIZER BRACKET: DX 4.49962e-06 4.00048e-05 DU -0.50247 62.4142 DUDX -286538 62569.8 3.01606e+06 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 21035.5692 34910.0337 7557.6507 3344.6502 -48.0323 34952.1673 0.0000 26043.2492 0.0000 127795.2880 0.0000 127795.2880 127795.2880 0.0000 LINE MINIMIZER BRACKET: DX 3.69171e-06 8.07913e-07 DU -0.527815 0.0253456 DUDX -286538 170.187 62569.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.22844e+07 TO 12284.4 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 20842.3192 34786.1311 7447.1456 3316.2105 -47.9612 34736.7329 0.0000 26045.2258 0.0000 127125.8041 0.0000 127125.8041 127125.8041 0.0000 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 20741.7718 34703.9374 7616.4201 3315.8636 -47.8915 34633.5317 0.0000 26047.3482 0.0000 127010.9814 0.0000 127010.9814 127010.9814 0.0000 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 20733.2988 34664.4812 8057.7635 3346.2138 -47.8238 34637.1328 0.0000 26049.6007 0.0000 127440.6670 0.0000 127440.6670 127440.6670 0.0000 LINE MINIMIZER BRACKET: DX 7.87881e-05 7.87881e-05 DU -114.823 429.686 DUDX -4.96852e+06 2.02367e+06 8.86744e+06 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 20761.4846 34723.4647 7538.5507 3312.9425 -47.9116 34652.4156 0.0000 26046.7174 0.0000 126987.6639 0.0000 126987.6639 126987.6639 0.0000 LINE MINIMIZER BRACKET: DX 5.58867e-05 2.29014e-05 DU -138.14 23.3174 DUDX -4.96852e+06 10213.6 2.02367e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.00328e+07 TO 10032.8 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 20600.5042 34624.8300 7599.7923 3261.9649 -47.8537 34501.4818 0.0000 26048.8636 0.0000 126589.5829 0.0000 126589.5829 126589.5829 0.0000 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 20530.5418 34544.0750 8369.7038 3253.6381 -47.7975 34455.9783 0.0000 26051.1602 0.0000 127157.2998 0.0000 127157.2998 127157.2998 0.0000 LINE MINIMIZER BRACKET: DX 9.49424e-05 9.49424e-05 DU -398.081 567.717 DUDX -1.00328e+07 2.50922e+06 7.25696e+06 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 20623.7250 34641.8386 7513.1381 3267.7960 -47.8645 34521.7894 0.0000 26048.4503 0.0000 126568.8728 0.0000 126568.8728 126568.8728 0.0000 LINE MINIMIZER BRACKET: DX 7.71695e-05 1.77729e-05 DU -418.791 20.71 DUDX -1.00328e+07 -191203 2.50922e+06 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 20621.2596 34640.1216 7520.0288 3267.1412 -47.8634 34519.5935 0.0000 26048.4913 0.0000 126568.7726 0.0000 126568.7726 126568.7726 0.0000 LINE MINIMIZER BRACKET: DX 1.77729e-06 1.59956e-05 DU -0.100257 20.8103 DUDX -191203 78663.8 2.50922e+06 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 20621.9742 34640.6211 7517.9820 3267.3302 -47.8637 34520.2291 0.0000 26048.4794 0.0000 126568.7522 0.0000 126568.7522 126568.7522 0.0000 LINE MINIMIZER BRACKET: DX 1.25977e-06 5.17526e-07 DU -0.12059 0.0203325 DUDX -191203 -83.2689 78663.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.5365e+07 TO 15365 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 20509.3263 34537.0990 7341.7770 3247.1046 -47.8146 34396.4316 0.0000 26051.2590 0.0000 126035.1830 0.0000 126035.1830 126035.1830 0.0000 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 20481.8209 34462.8889 7683.1954 3264.0925 -47.7642 34374.1249 0.0000 26054.0844 0.0000 126272.4428 0.0000 126272.4428 126272.4428 0.0000 LINE MINIMIZER BRACKET: DX 5.75079e-05 5.75079e-05 DU -533.569 237.26 DUDX -1.5365e+07 -3.59255e+06 1.35345e+07 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 20495.2646 34517.3656 7360.6870 3247.6969 -47.8030 34381.9827 0.0000 26051.9127 0.0000 126007.1065 0.0000 126007.1065 126007.1065 0.0000 LINE MINIMIZER BRACKET: DX 1.33839e-05 4.4124e-05 DU -28.0765 265.336 DUDX -3.59255e+06 -536061 1.35345e+07 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 20491.6430 34511.2085 7373.2150 3248.3325 -47.7992 34378.4311 0.0000 26052.1286 0.0000 126007.1595 0.0000 126007.1595 126007.1595 0.0000 LINE MINIMIZER BRACKET: DX 1.33839e-05 4.4124e-06 DU -28.0765 0.0530695 DUDX -3.59255e+06 -536061 569075 LINE MINIMIZER REDUCING GRADIENT FROM 1.09608e+07 TO 10960.8 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 20389.0740 34383.1721 7613.0883 3244.2311 -47.7785 34196.8386 0.0000 26055.1009 0.0000 125833.7265 0.0000 125833.7265 125833.7265 0.0000 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 20386.3277 34296.7510 8077.2099 3295.7939 -47.7565 34145.3665 0.0000 26058.1250 0.0000 126211.8175 0.0000 126211.8175 126211.8175 0.0000 LINE MINIMIZER BRACKET: DX 8.64997e-05 8.64997e-05 DU -173.433 378.091 DUDX -1.09608e+07 1.43048e+06 7.89689e+06 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 20402.3103 34407.2371 7533.9854 3240.8969 -47.7829 34224.1140 0.0000 26054.4779 0.0000 125815.2387 0.0000 125815.2387 125815.2387 0.0000 LINE MINIMIZER BRACKET: DX 6.84912e-05 1.80085e-05 DU -191.921 18.4877 DUDX -1.09608e+07 662893 1.43048e+06 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 20408.4727 34416.8781 7503.5447 3240.2369 -47.7846 34235.9508 0.0000 26054.2415 0.0000 125811.5401 0.0000 125811.5401 125811.5401 0.0000 LINE MINIMIZER BRACKET: DX 6.16421e-05 6.84912e-06 DU -195.619 3.69861 DUDX -1.09608e+07 418552 662893 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 0.0282185 s/step 0.326603 days/ns 82.0234 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 20414.5485 34425.7648 7475.8777 3239.9222 -47.7861 34247.2903 0.0000 26054.0290 0.0000 125809.6464 0.0000 125809.6464 125809.6464 0.0000 LINE MINIMIZER BRACKET: DX 5.54779e-05 6.16421e-06 DU -197.513 1.8937 DUDX -1.09608e+07 192104 418552 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 20420.4449 34433.9190 7450.9009 3239.8617 -47.7874 34258.0506 0.0000 26053.8381 0.0000 125809.2276 0.0000 125809.2276 125809.2276 0.0000 LINE MINIMIZER BRACKET: DX 4.99301e-05 5.54779e-06 DU -197.932 0.418783 DUDX -1.09608e+07 -51021.5 192104 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 20419.2232 34432.2635 7455.9295 3239.8571 -47.7872 34255.8384 0.0000 26053.8765 0.0000 125809.2012 0.0000 125809.2012 125809.2012 0.0000 LINE MINIMIZER BRACKET: DX 1.11873e-06 4.42906e-06 DU -0.0264952 0.445278 DUDX -51021.5 3168.58 192104 LINE MINIMIZER REDUCING GRADIENT FROM 4.11854e+07 TO 41185.4 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 20377.9925 34364.8018 7258.5586 3231.1016 -47.8069 34145.1566 0.0000 26055.2319 0.0000 125385.0362 0.0000 125385.0362 125385.0362 0.0000 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 20367.1506 34313.7523 7335.9547 3233.1074 -47.8260 34070.9928 0.0000 26056.6773 0.0000 125329.8091 0.0000 125329.8091 125329.8091 0.0000 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 20388.1315 34283.8544 7502.0156 3245.9097 -47.8447 34037.3967 0.0000 26058.2401 0.0000 125467.7034 0.0000 125467.7034 125467.7034 0.0000 LINE MINIMIZER BRACKET: DX 2.56526e-05 2.56526e-05 DU -55.2271 137.894 DUDX -5.9862e+06 1.54413e+06 9.33611e+06 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 20366.8434 34322.6346 7312.5510 3231.8005 -47.8220 34083.3065 0.0000 26056.3673 0.0000 125325.6813 0.0000 125325.6813 125325.6813 0.0000 LINE MINIMIZER BRACKET: DX 2.02955e-05 5.35715e-06 DU -59.355 4.12782 DUDX -5.9862e+06 152.898 1.54413e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.12363e+07 TO 11236.3 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 20228.5594 34230.3725 7398.3707 3203.5812 -47.8050 33819.5733 0.0000 26056.2591 0.0000 124888.9113 0.0000 124888.9113 124888.9113 0.0000 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 20146.6921 34139.9974 8422.1543 3249.7193 -47.7869 33672.4136 0.0000 26056.1820 0.0000 125639.3717 0.0000 125639.3717 125639.3717 0.0000 LINE MINIMIZER BRACKET: DX 0.000102057 0.000102057 DU -436.77 750.46 DUDX -1.12363e+07 2.61705e+06 1.07874e+07 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 20250.5309 34247.9064 7292.3808 3202.8592 -47.8083 33860.4465 0.0000 26056.2774 0.0000 124862.5929 0.0000 124862.5929 124862.5929 0.0000 LINE MINIMIZER BRACKET: DX 8.26935e-05 1.93634e-05 DU -463.088 26.3184 DUDX -1.12363e+07 61390.4 2.61705e+06 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 20260.5269 34255.3814 7259.7423 3203.4949 -47.8097 33879.1788 0.0000 26056.2856 0.0000 124866.8002 0.0000 124866.8002 124866.8002 0.0000 LINE MINIMIZER BRACKET: DX 8.26935e-06 1.93634e-05 DU -4.20725 26.3184 DUDX -1.08068e+06 61390.4 2.61705e+06 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 20251.5140 34248.6543 7288.7684 3202.8975 -47.8084 33862.2852 0.0000 26056.2783 0.0000 124862.5892 0.0000 124862.5892 124862.5892 0.0000 LINE MINIMIZER BRACKET: DX 7.44241e-06 8.26935e-07 DU -4.21098 0.00373012 DUDX -1.08068e+06 -52278.4 61390.4 LINE MINIMIZER REDUCING GRADIENT FROM 8.3987e+06 TO 8398.7 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 20060.1089 34067.7340 7369.3450 3209.0385 -47.7691 33543.9705 0.0000 26055.7252 0.0000 124258.1529 0.0000 124258.1529 124258.1529 0.0000 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 19982.9124 33912.4181 8040.5410 3267.6043 -47.7306 33365.9649 0.0000 26055.1910 0.0000 124576.9011 0.0000 124576.9011 124576.9011 0.0000 LINE MINIMIZER BRACKET: DX 0.000139931 0.000139931 DU -604.436 318.748 DUDX -8.3987e+06 -434213 4.56578e+06 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 20047.1926 34050.9058 7417.3837 3213.1944 -47.7652 33520.1028 0.0000 26055.6706 0.0000 124256.6846 0.0000 124256.6846 124256.6846 0.0000 LINE MINIMIZER BRACKET: DX 1.39931e-05 0.000125938 DU -1.46837 320.217 DUDX -434213 216245 4.56578e+06 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 20051.4133 34056.5423 7400.5625 3211.7421 -47.7665 33527.9841 0.0000 26055.6890 0.0000 124256.1667 0.0000 124256.1667 124256.1667 0.0000 LINE MINIMIZER BRACKET: DX 9.28243e-06 4.71065e-06 DU -1.98627 0.517899 DUDX -434213 2719.16 216245 LINE MINIMIZER REDUCING GRADIENT FROM 1.34608e+07 TO 13460.8 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 19934.6781 33851.8354 7342.9165 3187.6613 -47.6985 33341.2475 0.0000 26056.0525 0.0000 123666.6929 0.0000 123666.6929 123666.6929 0.0000 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 19911.8535 33668.3462 7687.5661 3211.1366 -47.6301 33253.5703 0.0000 26056.4547 0.0000 123741.2973 0.0000 123741.2973 123741.2973 0.0000 LINE MINIMIZER BRACKET: DX 7.80074e-05 7.80074e-05 DU -589.474 74.6044 DUDX -1.34608e+07 -2.63093e+06 4.25231e+06 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 19915.3269 33781.7458 7436.1260 3191.9170 -47.6735 33297.7434 0.0000 26056.1950 0.0000 123631.3806 0.0000 123631.3806 123631.3806 0.0000 LINE MINIMIZER BRACKET: DX 2.86053e-05 4.94021e-05 DU -35.3123 109.917 DUDX -2.63093e+06 104664 4.25231e+06 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 19916.6922 33788.6141 7424.8912 3191.2482 -47.6760 33301.5010 0.0000 26056.1805 0.0000 123631.4513 0.0000 123631.4513 123631.4513 0.0000 LINE MINIMIZER BRACKET: DX 2.86053e-06 4.94021e-05 DU -0.0707548 109.917 DUDX -154532 104664 4.25231e+06 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 19915.8638 33784.5197 7431.5343 3191.6403 -47.6745 33299.2472 0.0000 26056.1891 0.0000 123631.3199 0.0000 123631.3199 123631.3199 0.0000 LINE MINIMIZER BRACKET: DX 1.70366e-06 1.15687e-06 DU -0.131436 0.060681 DUDX -154532 157.954 104664 LINE MINIMIZER REDUCING GRADIENT FROM 1.21328e+07 TO 12132.8 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 19870.4273 33554.8130 7294.5237 3198.3770 -47.6485 33162.7500 0.0000 26056.7124 0.0000 123089.9549 0.0000 123089.9549 123089.9549 0.0000 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 19900.8776 33348.4293 7527.6688 3237.0882 -47.6224 33132.2594 0.0000 26057.2824 0.0000 123155.9834 0.0000 123155.9834 123155.9834 0.0000 LINE MINIMIZER BRACKET: DX 8.20355e-05 8.20355e-05 DU -541.365 66.0284 DUDX -1.21328e+07 -2.06646e+06 3.33958e+06 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 19872.6428 33477.3823 7354.2540 3209.8281 -47.6391 33139.3227 0.0000 26056.9116 0.0000 123062.7023 0.0000 123062.7023 123062.7023 0.0000 LINE MINIMIZER BRACKET: DX 2.95199e-05 5.25156e-05 DU -27.2526 93.281 DUDX -2.06646e+06 134595 3.33958e+06 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 19871.9793 33484.9746 7346.8098 3208.5383 -47.6401 33141.0451 0.0000 26056.8915 0.0000 123062.5985 0.0000 123062.5985 123062.5985 0.0000 LINE MINIMIZER BRACKET: DX 2.65679e-05 2.95199e-06 DU -27.3564 0.103842 DUDX -2.06646e+06 -64759.2 134595 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 19872.1835 33482.5109 7349.1903 3208.9530 -47.6398 33140.4718 0.0000 26056.8980 0.0000 123062.5677 0.0000 123062.5677 123062.5677 0.0000 LINE MINIMIZER BRACKET: DX 9.56455e-07 1.99554e-06 DU -0.0308395 0.134681 DUDX -64759.2 214.733 134595 LINE MINIMIZER REDUCING GRADIENT FROM 1.17075e+07 TO 11707.5 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 19833.6713 33250.8045 7170.5506 3183.0814 -47.6417 33073.9766 0.0000 26058.2040 0.0000 122522.6467 0.0000 122522.6467 122522.6467 0.0000 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 19855.6588 33038.5951 7701.5101 3198.1951 -47.6418 33131.6422 0.0000 26059.5851 0.0000 122937.5447 0.0000 122937.5447 122937.5447 0.0000 LINE MINIMIZER BRACKET: DX 8.40775e-05 8.40775e-05 DU -539.921 414.898 DUDX -1.17075e+07 -856108 9.55923e+06 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 19833.1549 33228.8445 7191.1650 3182.9427 -47.6418 33073.7480 0.0000 26058.3388 0.0000 122520.5521 0.0000 122520.5521 122520.5521 0.0000 LINE MINIMIZER BRACKET: DX 8.40775e-06 7.56698e-05 DU -2.09463 416.993 DUDX -856108 363641 9.55923e+06 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 19833.2453 33235.3421 7184.2280 3182.9429 -47.6418 33073.6862 0.0000 26058.2987 0.0000 122520.1014 0.0000 122520.1014 122520.1014 0.0000 LINE MINIMIZER BRACKET: DX 5.91302e-06 2.49473e-06 DU -2.54537 0.450737 DUDX -856108 -1850.06 363641 LINE MINIMIZER REDUCING GRADIENT FROM 8.39669e+06 TO 8396.69 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 19730.1880 32988.7586 7176.7720 3172.3424 -47.6493 32885.4928 0.0000 26060.1439 0.0000 121966.0483 0.0000 121966.0483 121966.0483 0.0000 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 19719.2514 32757.5278 7711.8056 3217.1741 -47.6561 32821.2359 0.0000 26062.0804 0.0000 122241.4191 0.0000 122241.4191 122241.4191 0.0000 LINE MINIMIZER BRACKET: DX 0.00011898 0.00011898 DU -554.053 275.371 DUDX -8.39669e+06 -671060 4.60664e+06 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 19724.2386 32961.8499 7217.1549 3174.7518 -47.6501 32872.0216 0.0000 26060.3572 0.0000 121962.7239 0.0000 121962.7239 121962.7239 0.0000 LINE MINIMIZER BRACKET: DX 1.33718e-05 0.000105608 DU -3.32441 278.695 DUDX -671060 164346 4.60664e+06 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 19725.3294 32967.1911 7208.5218 3174.2161 -47.6500 32874.5780 0.0000 26060.3148 0.0000 121962.5011 0.0000 121962.5011 121962.5011 0.0000 LINE MINIMIZER BRACKET: DX 1.0711e-05 2.66081e-06 DU -3.54727 0.222854 DUDX -671060 2779.78 164346 LINE MINIMIZER REDUCING GRADIENT FROM 1.0412e+07 TO 10412 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 19656.9505 32713.5301 7164.1985 3178.2910 -47.6808 32607.9326 0.0000 26062.3656 0.0000 121335.5875 0.0000 121335.5875 121335.5875 0.0000 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 19714.1355 32507.7408 7479.2166 3204.4496 -47.7087 32475.2104 0.0000 26064.4942 0.0000 121397.5384 0.0000 121397.5384 121397.5384 0.0000 LINE MINIMIZER BRACKET: DX 0.000102474 0.000102474 DU -626.914 61.9509 DUDX -1.0412e+07 -2.37323e+06 3.45499e+06 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 19664.5483 32625.3630 7258.2965 3186.0116 -47.6923 32539.1837 0.0000 26063.2050 0.0000 121288.9158 0.0000 121288.9158 121288.9158 0.0000 LINE MINIMIZER BRACKET: DX 4.08346e-05 6.1639e-05 DU -46.6717 108.623 DUDX -2.37323e+06 46886 3.45499e+06 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 19662.8868 32633.8192 7246.8698 3185.0800 -47.6912 32545.1136 0.0000 26063.1205 0.0000 121289.1987 0.0000 121289.1987 121289.1987 0.0000 LINE MINIMIZER BRACKET: DX 4.08346e-06 6.1639e-05 DU -0.282893 108.623 DUDX -185670 46886 3.45499e+06 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 19664.1968 32627.0630 7255.9566 3185.8207 -47.6921 32540.3635 0.0000 26063.1879 0.0000 121288.8964 0.0000 121288.8964 121288.8964 0.0000 LINE MINIMIZER BRACKET: DX 3.25938e-06 8.24082e-07 DU -0.302266 0.0193722 DUDX -185670 68.0362 46886 LINE MINIMIZER REDUCING GRADIENT FROM 1.38266e+07 TO 13826.6 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 19631.7571 32410.2583 7079.3354 3151.4335 -47.6801 32330.6006 0.0000 26063.9408 0.0000 120619.6456 0.0000 120619.6456 120619.6456 0.0000 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 19686.9482 32225.1989 7406.0683 3160.3328 -47.6658 32256.8639 0.0000 26064.6956 0.0000 120752.4418 0.0000 120752.4418 120752.4418 0.0000 LINE MINIMIZER BRACKET: DX 7.50849e-05 7.50849e-05 DU -669.251 132.796 DUDX -1.38266e+07 -3.54059e+06 6.65879e+06 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 19640.4174 32345.0415 7135.1600 3149.4381 -47.6756 32290.7250 0.0000 26064.1922 0.0000 120577.2985 0.0000 120577.2985 120577.2985 0.0000 LINE MINIMIZER BRACKET: DX 2.50362e-05 5.00487e-05 DU -42.3471 175.143 DUDX -3.54059e+06 130549 6.65879e+06 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 19639.1133 32351.4073 7126.9662 3149.4082 -47.6760 32294.0339 0.0000 26064.1670 0.0000 120577.4199 0.0000 120577.4199 120577.4199 0.0000 LINE MINIMIZER BRACKET: DX 2.50362e-06 5.00487e-05 DU -0.121376 175.143 DUDX -227973 130549 6.65879e+06 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 19639.9306 32347.3585 7132.1073 3149.4213 -47.6757 32291.9139 0.0000 26064.1830 0.0000 120577.2388 0.0000 120577.2388 120577.2388 0.0000 LINE MINIMIZER BRACKET: DX 1.5908e-06 9.12827e-07 DU -0.181102 0.0597254 DUDX -227973 124.791 130549 LINE MINIMIZER REDUCING GRADIENT FROM 7.76722e+06 TO 7767.22 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 19506.8064 32133.7624 7111.9101 3148.7656 -47.6349 32083.8369 0.0000 26064.8722 0.0000 120002.3186 0.0000 120002.3186 120002.3186 0.0000 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 19439.1925 31944.2463 7608.2576 3212.8696 -47.5884 32000.9092 0.0000 26065.6052 0.0000 120223.4919 0.0000 120223.4919 120223.4919 0.0000 LINE MINIMIZER BRACKET: DX 0.000130887 0.000130887 DU -574.92 221.173 DUDX -7.76722e+06 -1.24448e+06 4.50876e+06 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 19486.9488 32091.3886 7177.1124 3157.3479 -47.6255 32055.4029 0.0000 26065.0238 0.0000 119985.5989 0.0000 119985.5989 119985.5989 0.0000 LINE MINIMIZER BRACKET: DX 2.77557e-05 0.000103131 DU -16.7197 237.893 DUDX -1.24448e+06 34607.5 4.50876e+06 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 19488.8019 32095.5765 7169.5662 3156.3599 -47.6265 32057.9917 0.0000 26065.0086 0.0000 119985.6783 0.0000 119985.6783 119985.6783 0.0000 LINE MINIMIZER BRACKET: DX 2.77557e-06 0.000103131 DU -0.0794694 237.893 DUDX -91893.4 34607.5 4.50876e+06 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 19487.4529 32092.5334 7175.0253 3157.0747 -47.6258 32056.1056 0.0000 26065.0196 0.0000 119985.5857 0.0000 119985.5857 119985.5857 0.0000 LINE MINIMIZER BRACKET: DX 2.01611e-06 7.59463e-07 DU -0.0926083 0.0131389 DUDX -91893.4 27.0599 34607.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.00268e+07 TO 10026.8 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 19357.2424 31891.4443 7108.7680 3156.3309 -47.5996 31824.6410 0.0000 26066.3715 0.0000 119357.1985 0.0000 119357.1985 119357.1985 0.0000 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 19304.8869 31727.5370 7404.2436 3184.9344 -47.5679 31714.9288 0.0000 26067.8267 0.0000 119356.7895 0.0000 119356.7895 119356.7895 0.0000 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 19330.7409 31605.1715 7971.0589 3238.8504 -47.5305 31742.1126 0.0000 26069.3833 0.0000 119909.7871 0.0000 119909.7871 119909.7871 0.0000 LINE MINIMIZER BRACKET: DX 0.000101059 0.000101059 DU -0.409061 552.998 DUDX -2.94779e+06 2.81797e+06 8.07962e+06 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 19321.3058 31804.4242 7218.0271 3167.2643 -47.5844 31753.7726 0.0000 26067.0877 0.0000 119284.2972 0.0000 119284.2972 119284.2972 0.0000 LINE MINIMIZER BRACKET: DX 5.06019e-05 5.04569e-05 DU -72.9013 72.4922 DUDX -2.94779e+06 30454.1 2.81797e+06 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 19324.0227 31812.6889 7203.4236 3165.8567 -47.5860 31759.4514 0.0000 26067.0148 0.0000 119284.8721 0.0000 119284.8721 119284.8721 0.0000 LINE MINIMIZER BRACKET: DX 5.06019e-06 5.04569e-05 DU -0.57494 72.4922 DUDX -258016 30454.1 2.81797e+06 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 19321.5837 31805.2930 7216.4469 3167.1123 -47.5846 31754.3577 0.0000 26067.0800 0.0000 119284.2890 0.0000 119284.2890 119284.2890 0.0000 LINE MINIMIZER BRACKET: DX 4.52538e-06 5.34805e-07 DU -0.583109 0.00816917 DUDX -258016 52.7278 30454.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.2824e+07 TO 12824 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 19255.0570 31635.9845 7094.7094 3122.2361 -47.5366 31483.1632 0.0000 26068.7123 0.0000 118612.3259 0.0000 118612.3259 118612.3259 0.0000 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 19267.6671 31503.8170 7323.8236 3116.1185 -47.4879 31319.3344 0.0000 26070.4357 0.0000 118553.7083 0.0000 118553.7083 118553.7083 0.0000 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 19360.1248 31410.8345 7827.0779 3145.7928 -47.4391 31276.9977 0.0000 26072.2476 0.0000 119045.6362 0.0000 119045.6362 119045.6362 0.0000 LINE MINIMIZER BRACKET: DX 8.04591e-05 8.04591e-05 DU -58.6176 491.928 DUDX -4.43823e+06 2.79986e+06 9.36417e+06 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 19253.1862 31551.6822 7195.8642 3114.0517 -47.5072 31370.7792 0.0000 26069.7414 0.0000 118507.7979 0.0000 118507.7979 118507.7979 0.0000 LINE MINIMIZER BRACKET: DX 4.85361e-05 3.1923e-05 DU -104.528 45.9104 DUDX -4.43823e+06 56610 2.79986e+06 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 19252.0783 31559.4922 7180.4230 3114.2452 -47.5102 31380.1979 0.0000 26069.6371 0.0000 118508.5637 0.0000 118508.5637 118508.5637 0.0000 LINE MINIMIZER BRACKET: DX 4.85361e-06 3.1923e-05 DU -0.765829 45.9104 DUDX -372831 56610 2.79986e+06 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 19253.0234 31552.7053 7193.7624 3114.0695 -47.5076 31371.9990 0.0000 26069.7277 0.0000 118507.7797 0.0000 118507.7797 118507.7797 0.0000 LINE MINIMIZER BRACKET: DX 4.21282e-06 6.40784e-07 DU -0.784008 0.0181783 DUDX -372831 146.095 56610 LINE MINIMIZER REDUCING GRADIENT FROM 1.96555e+07 TO 19655.5 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 19232.7045 31411.5343 7047.7812 3086.6197 -47.4096 31158.7682 0.0000 26071.6155 0.0000 117961.6138 0.0000 117961.6138 117961.6138 0.0000 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 19274.8566 31298.6670 7318.7776 3092.9730 -47.3145 31035.5954 0.0000 26073.5183 0.0000 118047.0733 0.0000 118047.0733 118047.0733 0.0000 LINE MINIMIZER BRACKET: DX 5.03643e-05 5.03643e-05 DU -546.166 85.4596 DUDX -1.96555e+07 -3.90592e+06 7.00649e+06 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 19240.1986 31368.7938 7104.1315 3085.5587 -47.3759 31105.2047 0.0000 26072.2767 0.0000 117928.7881 0.0000 117928.7881 117928.7881 0.0000 LINE MINIMIZER BRACKET: DX 1.75556e-05 3.28088e-05 DU -32.8256 118.285 DUDX -3.90592e+06 108730 7.00649e+06 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 19239.1055 31372.9076 7096.5345 3085.4970 -47.3793 31110.0611 0.0000 26072.2105 0.0000 117928.9368 0.0000 117928.9368 117928.9368 0.0000 LINE MINIMIZER BRACKET: DX 1.75556e-06 3.28088e-05 DU -0.148645 118.285 DUDX -278472 108730 7.00649e+06 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 19239.8836 31369.9465 7101.9537 3085.5377 -47.3769 31106.5585 0.0000 26072.2581 0.0000 117928.7613 0.0000 117928.7613 117928.7613 0.0000 LINE MINIMIZER BRACKET: DX 1.26207e-06 4.93487e-07 DU -0.175504 0.0268584 DUDX -278472 131.841 108730 LINE MINIMIZER REDUCING GRADIENT FROM 1.14744e+07 TO 11474.4 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 19140.3190 31240.1090 7027.6755 3074.5313 -47.3251 30799.0727 0.0000 26074.0776 0.0000 117308.4600 0.0000 117308.4600 117308.4600 0.0000 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 19091.9014 31135.7589 7210.4594 3085.6772 -47.2761 30590.3303 0.0000 26075.9054 0.0000 117142.7565 0.0000 117142.7565 117142.7565 0.0000 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 19096.8528 31057.2812 7625.7709 3116.1449 -47.2330 30489.4064 0.0000 26077.7449 0.0000 117415.9681 0.0000 117415.9681 117415.9681 0.0000 LINE MINIMIZER BRACKET: DX 8.03183e-05 8.03183e-05 DU -165.703 273.212 DUDX -4.91451e+06 768777 6.01861e+06 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 19095.3992 31148.4188 7170.6690 3082.9453 -47.2825 30612.6226 0.0000 26075.6567 0.0000 117138.4292 0.0000 117138.4292 117138.4292 0.0000 LINE MINIMIZER BRACKET: DX 6.94161e-05 1.09022e-05 DU -170.031 4.32736 DUDX -4.91451e+06 22053.9 768777 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 19098.1353 31156.7272 7147.6552 3081.3962 -47.2866 30627.8298 0.0000 26075.4985 0.0000 117139.9558 0.0000 117139.9558 117139.9558 0.0000 LINE MINIMIZER BRACKET: DX 6.94161e-06 1.09022e-05 DU -1.5266 4.32736 DUDX -463198 22053.9 768777 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 19095.6551 31149.2410 7168.2848 3082.7836 -47.2829 30614.1080 0.0000 26075.6409 0.0000 117138.4306 0.0000 117138.4306 117138.4306 0.0000 LINE MINIMIZER BRACKET: DX 6.94161e-07 1.09022e-05 DU -0.00140991 4.32736 DUDX -26118.1 22053.9 768777 LINE MINIMIZER REDUCING GRADIENT FROM 1.35521e+07 TO 13552.1 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 18998.0996 31053.0872 7054.0849 3081.3035 -47.3010 30382.8002 0.0000 26077.9431 0.0000 116600.0175 0.0000 116600.0175 116600.0175 0.0000 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 18948.4971 30976.9426 7218.4052 3104.4481 -47.3234 30242.8179 0.0000 26080.2967 0.0000 116524.0842 0.0000 116524.0842 116524.0842 0.0000 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 18948.5914 30922.1831 7593.8538 3150.9221 -47.3512 30213.7484 0.0000 26082.6956 0.0000 116864.6432 0.0000 116864.6432 116864.6432 0.0000 LINE MINIMIZER BRACKET: DX 5.9665e-05 5.9665e-05 DU -75.9333 340.559 DUDX -5.01857e+06 2.31347e+06 9.10502e+06 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 18959.1713 30999.2592 7139.0090 3094.3974 -47.3156 30277.1326 0.0000 26079.5324 0.0000 116501.1862 0.0000 116501.1862 116501.1862 0.0000 LINE MINIMIZER BRACKET: DX 4.04196e-05 1.92454e-05 DU -98.8312 22.898 DUDX -5.01857e+06 52104.5 2.31347e+06 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 18962.0623 31004.2223 7125.3142 3092.5964 -47.3141 30285.7038 0.0000 26079.3724 0.0000 116501.9574 0.0000 116501.9574 116501.9574 0.0000 LINE MINIMIZER BRACKET: DX 4.04196e-06 1.92454e-05 DU -0.771137 22.898 DUDX -434444 52104.5 2.31347e+06 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 18959.4706 30999.7870 7137.4886 3094.1991 -47.3155 30278.0298 0.0000 26079.5152 0.0000 116501.1749 0.0000 116501.1749 116501.1749 0.0000 LINE MINIMIZER BRACKET: DX 3.60842e-06 4.33542e-07 DU -0.782426 0.0112881 DUDX -434444 132.376 52104.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.34925e+07 TO 13492.5 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 18877.3556 30911.3829 6969.2505 3113.1444 -47.4318 30033.2725 0.0000 26082.6144 0.0000 115939.5885 0.0000 115939.5885 115939.5885 0.0000 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 18862.8394 30851.2900 7102.4402 3162.9618 -47.5515 29904.6675 0.0000 26085.7964 0.0000 115922.4437 0.0000 115922.4437 115922.4437 0.0000 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 18918.8630 30822.5803 7483.2536 3245.0960 -47.6758 29917.2321 0.0000 26089.0560 0.0000 116428.4051 0.0000 116428.4051 116428.4051 0.0000 LINE MINIMIZER BRACKET: DX 6.49945e-05 6.49945e-05 DU -17.1448 505.961 DUDX -4.29562e+06 3.73601e+06 1.18939e+07 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 18861.0447 30875.5795 7007.4806 3135.7628 -47.4951 29949.0335 0.0000 26084.3007 0.0000 115865.7068 0.0000 115865.7068 115865.7068 0.0000 LINE MINIMIZER BRACKET: DX 3.46404e-05 3.0354e-05 DU -73.8817 56.7369 DUDX -4.29562e+06 5691.96 3.73601e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.3502e+07 TO 13502 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 18811.6718 30769.7199 6961.2117 3135.0682 -47.6502 29608.3221 0.0000 26086.9785 0.0000 115325.3219 0.0000 115325.3219 115325.3219 0.0000 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 18837.9736 30689.4719 7376.6930 3185.3093 -47.8060 29379.6966 0.0000 26089.6806 0.0000 115511.0189 0.0000 115511.0189 115511.0189 0.0000 LINE MINIMIZER BRACKET: DX 6.89625e-05 6.89625e-05 DU -540.385 185.697 DUDX -1.3502e+07 -2.46422e+06 7.27282e+06 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 18810.9988 30748.1660 7021.1567 3142.9709 -47.6873 29543.1661 0.0000 26087.6222 0.0000 115306.3934 0.0000 115306.3934 115306.3934 0.0000 LINE MINIMIZER BRACKET: DX 1.64767e-05 5.24858e-05 DU -18.9285 204.625 DUDX -2.46422e+06 150350 7.27282e+06 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 18810.8711 30750.2567 7013.9175 3142.0456 -47.6836 29549.3917 0.0000 26087.5578 0.0000 115306.3567 0.0000 115306.3567 115306.3567 0.0000 LINE MINIMIZER BRACKET: DX 1.4829e-05 1.64767e-06 DU -18.9652 0.0366786 DUDX -2.46422e+06 -106070 150350 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 18810.9186 30749.3909 7016.8764 3142.4245 -47.6851 29546.8110 0.0000 26087.5844 0.0000 115306.3206 0.0000 115306.3206 115306.3206 0.0000 LINE MINIMIZER BRACKET: DX 6.80928e-07 9.6674e-07 DU -0.0361079 0.0727865 DUDX -106070 76.0141 150350 LINE MINIMIZER REDUCING GRADIENT FROM 1.44212e+07 TO 14421.2 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 18775.2314 30607.4080 7001.7990 3108.1662 -47.8285 29158.3620 0.0000 26090.0693 0.0000 114693.2072 0.0000 114693.2072 114693.2072 0.0000 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 18811.2834 30499.1343 7240.2547 3100.8315 -47.9646 28889.6455 0.0000 26092.6318 0.0000 114585.8166 0.0000 114585.8166 114585.8166 0.0000 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 18921.1093 30425.9414 7691.9496 3113.9316 -48.0949 28737.8374 0.0000 26095.2830 0.0000 114937.9574 0.0000 114937.9574 114937.9574 0.0000 LINE MINIMIZER BRACKET: DX 6.47969e-05 6.47969e-05 DU -107.391 352.141 DUDX -5.41844e+06 2.0112e+06 8.72473e+06 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 18794.1573 30525.3847 7151.8187 3100.5978 -47.9279 28951.7604 0.0000 26091.9207 0.0000 114567.7119 0.0000 114567.7119 114567.7119 0.0000 LINE MINIMIZER BRACKET: DX 4.70351e-05 1.77618e-05 DU -125.495 18.1048 DUDX -5.41844e+06 21127.6 2.0112e+06 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 18790.5441 30532.7738 7131.2638 3100.8014 -47.9181 28969.6657 0.0000 26091.7334 0.0000 114568.8640 0.0000 114568.8640 114568.8640 0.0000 LINE MINIMIZER BRACKET: DX 4.70351e-06 1.77618e-05 DU -1.15216 18.1048 DUDX -511395 21127.6 2.0112e+06 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 18793.7787 30526.1154 7149.7087 3100.6131 -47.9269 28953.5235 0.0000 26091.9019 0.0000 114567.7144 0.0000 114567.7144 114567.7144 0.0000 LINE MINIMIZER BRACKET: DX 4.70351e-07 1.77618e-05 DU -0.00252637 18.1048 DUDX -32039.5 21127.6 2.0112e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.75125e+07 TO 17512.5 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 18829.5637 30390.8348 7055.5436 3047.7728 -48.0267 28590.8230 0.0000 26095.1455 0.0000 113961.6567 0.0000 113961.6567 113961.6567 0.0000 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 18942.6416 30292.4967 7278.9525 3025.7024 -48.1235 28336.1765 0.0000 26098.4765 0.0000 113926.3226 0.0000 113926.3226 113926.3226 0.0000 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 19133.3384 30232.8240 7752.9707 3030.7509 -48.2194 28192.3355 0.0000 26101.8855 0.0000 114395.8854 0.0000 114395.8854 114395.8854 0.0000 LINE MINIMIZER BRACKET: DX 5.49036e-05 5.49036e-05 DU -35.3341 469.563 DUDX -5.66193e+06 4.16316e+06 1.27786e+07 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 18884.1616 30330.4380 7147.1744 3031.6603 -48.0818 28433.1686 0.0000 26097.0244 0.0000 113875.5455 0.0000 113875.5455 113875.5455 0.0000 LINE MINIMIZER BRACKET: DX 3.11273e-05 2.37763e-05 DU -86.1112 50.7771 DUDX -5.66193e+06 66110.5 4.16316e+06 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 18877.5821 30335.9347 7133.7151 3032.8358 -48.0763 28447.3762 0.0000 26096.8354 0.0000 113876.2030 0.0000 113876.2030 113876.2030 0.0000 LINE MINIMIZER BRACKET: DX 3.11273e-06 2.37763e-05 DU -0.657478 50.7771 DUDX -489266 66110.5 4.16316e+06 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 18883.3643 30331.0867 7145.5222 3031.7955 -48.0812 28434.8438 0.0000 26097.0019 0.0000 113875.5332 0.0000 113875.5332 113875.5332 0.0000 LINE MINIMIZER BRACKET: DX 2.74172e-06 3.71006e-07 DU -0.669766 0.0122888 DUDX -489266 153.633 66110.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.3499e+07 TO 13499 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 18883.5160 30193.0980 7068.1025 3033.6655 -48.1828 28059.4427 0.0000 26101.0271 0.0000 113290.6690 0.0000 113290.6690 113290.6690 0.0000 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 31.9807, 0.031919/step Wall: 32.178, 0.0321162/step, 0.00892117 hours remaining, 83.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 18957.8033 30089.1409 7371.2101 3066.1818 -48.2858 27805.9910 0.0000 26105.1266 0.0000 113347.1679 0.0000 113347.1679 113347.1679 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 7.30707e-05 7.30707e-05 DU -584.864 56.4989 DUDX -1.3499e+07 -3.46221e+06 4.73004e+06 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE domain-step1.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, 83.020 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, 83.020 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 18904.8145 30146.3518 7150.0731 3043.6004 -48.2247 27941.3807 0.0000 26102.6918 0.0000 113240.6876 0.0000 113240.6876 113240.6876 0.0000 LINE MINIMIZER BRACKET: DX 2.98655e-05 4.32052e-05 DU -49.9814 106.48 DUDX -3.46221e+06 87696.9 4.73004e+06 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 18902.1245 30150.7663 7139.0752 3042.3882 -48.2205 27952.2843 0.0000 26102.5247 0.0000 113240.9427 0.0000 113240.9427 113240.9427 0.0000 LINE MINIMIZER BRACKET: DX 2.98655e-06 4.32052e-05 DU -0.255112 106.48 DUDX -258922 87696.9 4.73004e+06 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 18904.1214 30147.4644 7147.2303 3043.2889 -48.2236 27944.1235 0.0000 26102.6495 0.0000 113240.6544 0.0000 113240.6544 113240.6544 0.0000 LINE MINIMIZER BRACKET: DX 2.2301e-06 7.56457e-07 DU -0.28832 0.0332076 DUDX -258922 121.523 87696.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.68354e+07 TO 16835.4 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 18863.8778 30005.9222 6956.4205 3043.6988 -48.3356 27603.3923 0.0000 26106.5473 0.0000 112531.5233 0.0000 112531.5233 112531.5233 0.0000 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 18916.1667 29910.7400 6995.8003 3061.7847 -48.4483 27377.2958 0.0000 26110.5337 0.0000 112323.8728 0.0000 112323.8728 112323.8728 0.0000 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 19064.5936 29862.8133 7241.0311 3097.3235 -48.5618 27269.2263 0.0000 26114.6167 0.0000 112601.0425 0.0000 112601.0425 112601.0425 0.0000 LINE MINIMIZER BRACKET: DX 6.08278e-05 6.08278e-05 DU -207.65 277.17 DUDX -7.44969e+06 570610 8.60066e+06 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 18906.6762 29918.1396 6982.3771 3059.2238 -48.4370 27394.6987 0.0000 26110.1310 0.0000 112322.8095 0.0000 112322.8095 112322.8095 0.0000 LINE MINIMIZER BRACKET: DX 5.4745e-05 6.08278e-06 DU -208.714 1.06331 DUDX -7.44969e+06 -221046 570610 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 18909.2295 29916.0260 6985.9194 3059.9218 -48.4401 27389.7219 0.0000 26110.2433 0.0000 112322.6219 0.0000 112322.6219 112322.6219 0.0000 LINE MINIMIZER BRACKET: DX 1.69833e-06 4.38446e-06 DU -0.187674 1.25099 DUDX -221046 16.9907 570610 LINE MINIMIZER REDUCING GRADIENT FROM 1.45028e+07 TO 14502.8 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 18868.0715 29790.7622 6909.6312 3040.4020 -48.4796 27009.3939 0.0000 26114.1105 0.0000 111683.8917 0.0000 111683.8917 111683.8917 0.0000 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 18915.0927 29705.4813 7145.6786 3050.7466 -48.5172 26764.3907 0.0000 26118.1115 0.0000 111650.9841 0.0000 111650.9841 111650.9841 0.0000 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 19052.6700 29662.2054 7604.5043 3086.5550 -48.5528 26634.9092 0.0000 26122.2145 0.0000 112114.5058 0.0000 112114.5058 112114.5058 0.0000 LINE MINIMIZER BRACKET: DX 6.9596e-05 6.9596e-05 DU -32.9076 463.522 DUDX -4.62457e+06 3.30685e+06 9.85154e+06 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 18883.5362 29737.7689 7009.8209 3042.8468 -48.5010 26856.6936 0.0000 26116.3472 0.0000 111598.5125 0.0000 111598.5125 111598.5125 0.0000 LINE MINIMIZER BRACKET: DX 3.91512e-05 3.04448e-05 DU -85.3792 52.4716 DUDX -4.62457e+06 101997 3.30685e+06 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 18880.7238 29742.4933 6995.7156 3042.1977 -48.4989 26870.2005 0.0000 26116.1217 0.0000 111598.9537 0.0000 111598.9537 111598.9537 0.0000 LINE MINIMIZER BRACKET: DX 3.91512e-06 3.04448e-05 DU -0.441172 52.4716 DUDX -328068 101997 3.30685e+06 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 18882.8425 29738.8795 7006.3973 3042.6848 -48.5005 26859.8678 0.0000 26116.2936 0.0000 111598.4650 0.0000 111598.4650 111598.4650 0.0000 LINE MINIMIZER BRACKET: DX 2.98507e-06 9.30054e-07 DU -0.4887 0.0475279 DUDX -328068 246.038 101997 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.8051e+07 TO 18051 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 18748.9132 29683.8649 6930.6995 3017.8823 -48.4877 26700.9627 0.0000 26116.3243 0.0000 111150.1592 0.0000 111150.1592 111150.1592 0.0000 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 18640.3952 29624.5604 7169.1231 3018.4336 -48.4755 26589.3527 0.0000 26116.4090 0.0000 111109.7985 0.0000 111109.7985 111109.7985 0.0000 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 18558.2669 29571.4611 7536.4632 3029.9008 -48.4644 26518.1987 0.0000 26116.5459 0.0000 111282.3723 0.0000 111282.3723 111282.3723 0.0000 LINE MINIMIZER BRACKET: DX 5.38415e-05 5.38415e-05 DU -40.3607 172.574 DUDX -3.24879e+06 1.45484e+06 4.89343e+06 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 18673.3557 29643.7413 7072.1390 3016.8388 -48.4795 26621.5423 0.0000 26116.3752 0.0000 111095.5129 0.0000 111095.5129 111095.5129 0.0000 LINE MINIMIZER BRACKET: DX 3.60751e-05 1.77664e-05 DU -54.6463 14.2857 DUDX -3.24879e+06 115840 1.45484e+06 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 18680.3939 29647.7042 7054.3588 3016.6709 -48.4803 26628.6214 0.0000 26116.3690 0.0000 111095.6380 0.0000 111095.6380 111095.6380 0.0000 LINE MINIMIZER BRACKET: DX 3.60751e-06 1.77664e-05 DU -0.125126 14.2857 DUDX -187304 115840 1.45484e+06 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 18676.0502 29645.2639 7065.2127 3016.7677 -48.4798 26624.2443 0.0000 26116.3728 0.0000 111095.4318 0.0000 111095.4318 111095.4318 0.0000 LINE MINIMIZER BRACKET: DX 2.21939e-06 1.38812e-06 DU -0.206207 0.0810815 DUDX -187304 678.024 115840 LINE MINIMIZER REDUCING GRADIENT FROM 1.18104e+07 TO 11810.4 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 18509.3690 29570.5488 6940.9981 3000.8497 -48.4640 26459.0148 0.0000 26116.3344 0.0000 110548.6509 0.0000 110548.6509 110548.6509 0.0000 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 18385.5658 29512.9626 6982.0408 2993.2393 -48.4453 26334.4609 0.0000 26116.2825 0.0000 110276.1067 0.0000 110276.1067 110276.1067 0.0000 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 18306.7224 29471.0104 7238.3381 2991.4874 -48.4237 26250.1178 0.0000 26116.2157 0.0000 110325.4680 0.0000 110325.4680 110325.4680 0.0000 LINE MINIMIZER BRACKET: DX 6.25885e-05 6.25885e-05 DU -272.544 49.3613 DUDX -6.43441e+06 -2.15481e+06 4.23822e+06 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 18351.3709 29495.9751 7042.9757 2991.6032 -48.4377 26298.9003 0.0000 26116.2596 0.0000 110248.6470 0.0000 110248.6470 110248.6470 0.0000 LINE MINIMIZER BRACKET: DX 2.29094e-05 3.96791e-05 DU -27.4597 76.821 DUDX -2.15481e+06 -176080 4.23822e+06 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 18346.0682 29493.2357 7056.8991 2991.3981 -48.4364 26293.2886 0.0000 26116.2555 0.0000 110248.7090 0.0000 110248.7090 110248.7090 0.0000 LINE MINIMIZER BRACKET: DX 2.29094e-05 3.96791e-06 DU -27.4597 0.0619787 DUDX -2.15481e+06 -176080 209576 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 18348.9127 29494.7098 7049.2339 2991.5055 -48.4371 26296.3030 0.0000 26116.2578 0.0000 110248.4855 0.0000 110248.4855 110248.4855 0.0000 LINE MINIMIZER BRACKET: DX 1.8223e-06 2.14561e-06 DU -0.161433 0.223412 DUDX -176080 -661.344 209576 LINE MINIMIZER REDUCING GRADIENT FROM 1.69181e+07 TO 16918.1 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 18269.7525 29435.3172 6956.7815 3039.2651 -48.4315 26180.9288 0.0000 26116.2555 0.0000 109949.8691 0.0000 109949.8691 109949.8691 0.0000 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 18242.2272 29386.0846 7148.8060 3072.6463 -48.4243 26115.9096 0.0000 26116.2480 0.0000 110033.4973 0.0000 110033.4973 110033.4973 0.0000 LINE MINIMIZER BRACKET: DX 4.39036e-05 4.39036e-05 DU -298.616 83.6282 DUDX -1.69181e+07 361662 3.17321e+06 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 18275.3831 29441.0326 6941.0103 3034.1649 -48.4321 26190.2100 0.0000 26116.2559 0.0000 109949.6247 0.0000 109949.6247 109949.6247 0.0000 LINE MINIMIZER BRACKET: DX 3.95132e-05 4.39036e-06 DU -298.861 0.244384 DUDX -1.69181e+07 -284563 361662 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 18272.9658 29438.6299 6947.3501 3036.3422 -48.4318 26186.2677 0.0000 26116.2558 0.0000 109949.3796 0.0000 109949.3796 109949.3796 0.0000 LINE MINIMIZER BRACKET: DX 1.83603e-06 2.55433e-06 DU -0.245161 0.489545 DUDX -284563 10891.1 361662 LINE MINIMIZER REDUCING GRADIENT FROM 1.3037e+07 TO 13037 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 18188.6159 29348.6078 6825.5973 2999.0118 -48.4166 26053.9875 0.0000 26116.8947 0.0000 109484.2984 0.0000 109484.2984 109484.2984 0.0000 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 18164.4296 29276.6736 6962.6862 2996.2543 -48.4036 25979.0687 0.0000 26117.5843 0.0000 109448.2930 0.0000 109448.2930 109448.2930 0.0000 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 18201.8485 29224.5026 7287.7935 3011.7420 -48.3930 25962.2939 0.0000 26118.3233 0.0000 109758.1108 0.0000 109758.1108 109758.1108 0.0000 LINE MINIMIZER BRACKET: DX 5.77865e-05 5.77865e-05 DU -36.0054 309.818 DUDX -3.86501e+06 2.4604e+06 8.19989e+06 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 18166.7757 29303.0491 6883.6719 2994.7726 -48.4085 26002.0738 0.0000 26117.3032 0.0000 109419.2378 0.0000 109419.2378 109419.2378 0.0000 LINE MINIMIZER BRACKET: DX 3.47317e-05 2.30548e-05 DU -65.0606 29.0552 DUDX -3.86501e+06 43876 2.4604e+06 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 18167.9731 29307.2928 6874.4611 2994.8197 -48.4093 26006.3338 0.0000 26117.2615 0.0000 109419.7328 0.0000 109419.7328 109419.7328 0.0000 LINE MINIMIZER BRACKET: DX 3.47317e-06 2.30548e-05 DU -0.495056 29.0552 DUDX -329447 43876 2.4604e+06 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 18166.9052 29303.5448 6882.5504 2994.7742 -48.4086 26002.5644 0.0000 26117.2983 0.0000 109419.2289 0.0000 109419.2289 109419.2289 0.0000 LINE MINIMIZER BRACKET: DX 3.06443e-06 4.08739e-07 DU -0.503998 0.0089425 DUDX -329447 87.7095 43876 LINE MINIMIZER REDUCING GRADIENT FROM 1.04004e+07 TO 10400.4 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 18086.9378 29167.1509 6804.3821 2965.0398 -48.3149 25871.6232 0.0000 26118.6130 0.0000 108965.4318 0.0000 108965.4318 108965.4318 0.0000 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 18074.4803 29049.8927 7053.4960 2959.6886 -48.2156 25844.0975 0.0000 26120.0215 0.0000 109053.4610 0.0000 109053.4610 109053.4610 0.0000 LINE MINIMIZER BRACKET: DX 7.6865e-05 7.6865e-05 DU -453.797 88.0292 DUDX -1.04004e+07 -1.96642e+06 3.81633e+06 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 18075.6632 29127.8393 6857.1038 2960.8691 -48.2843 25851.7272 0.0000 26119.0480 0.0000 108943.9663 0.0000 108943.9663 108943.9663 0.0000 LINE MINIMIZER BRACKET: DX 2.42875e-05 5.25776e-05 DU -21.4655 109.495 DUDX -1.96642e+06 155202 3.81633e+06 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 18076.4866 29131.6813 6850.5139 2961.1771 -48.2874 25853.2556 0.0000 26119.0040 0.0000 108943.8312 0.0000 108943.8312 108943.8312 0.0000 LINE MINIMIZER BRACKET: DX 2.18587e-05 2.42875e-06 DU -21.6006 0.135135 DUDX -1.96642e+06 -44483.9 155202 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 18076.2979 29130.8261 6851.9544 2961.1066 -48.2867 25852.9072 0.0000 26119.0138 0.0000 108943.8192 0.0000 108943.8192 108943.8192 0.0000 LINE MINIMIZER BRACKET: DX 5.39534e-07 1.88921e-06 DU -0.0119246 0.147059 DUDX -44483.9 133.238 155202 LINE MINIMIZER REDUCING GRADIENT FROM 7.75086e+06 TO 7750.86 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 17976.2226 29014.4621 6735.1689 2952.2428 -48.1581 25763.8566 0.0000 26120.1069 0.0000 108513.9019 0.0000 108513.9019 108513.9019 0.0000 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 17938.1217 28913.6596 6863.3213 2963.6224 -48.0202 25726.7065 0.0000 26121.2295 0.0000 108478.6409 0.0000 108478.6409 108478.6409 0.0000 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 17962.4308 28828.7693 7203.0665 2992.3503 -47.8669 25740.7421 0.0000 26122.3766 0.0000 108801.8687 0.0000 108801.8687 108801.8687 0.0000 LINE MINIMIZER BRACKET: DX 8.25602e-05 8.25602e-05 DU -35.261 323.228 DUDX -2.81681e+06 1.88681e+06 5.76265e+06 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 17946.1422 28952.8820 6782.0252 2956.6525 -48.0778 25735.6816 0.0000 26120.7686 0.0000 108446.0743 0.0000 108446.0743 108446.0743 0.0000 LINE MINIMIZER BRACKET: DX 4.88995e-05 3.36607e-05 DU -67.8276 32.5666 DUDX -2.81681e+06 27826.3 1.88681e+06 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 17948.1689 28958.7957 6773.4498 2955.8990 -48.0860 25737.6907 0.0000 26120.7020 0.0000 108446.6200 0.0000 108446.6200 108446.6200 0.0000 LINE MINIMIZER BRACKET: DX 4.88995e-06 3.36607e-05 DU -0.545655 32.5666 DUDX -251298 27826.3 1.88681e+06 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 17946.3351 28953.4709 6781.1297 2956.5741 -48.0787 25735.8745 0.0000 26120.7619 0.0000 108446.0675 0.0000 108446.0675 108446.0675 0.0000 LINE MINIMIZER BRACKET: DX 4.40095e-06 4.88995e-07 DU -0.552463 0.00680781 DUDX -251298 -1.07997 27826.3 LINE MINIMIZER REDUCING GRADIENT FROM 8.50871e+06 TO 8508.71 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 17867.7607 28837.8130 6729.4858 2935.3795 -47.9363 25630.1009 0.0000 26121.7472 0.0000 108074.3508 0.0000 108074.3508 108074.3508 0.0000 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 17845.7488 28740.9957 6875.5360 2934.5022 -47.7685 25580.1648 0.0000 26122.7544 0.0000 108051.9333 0.0000 108051.9333 108051.9333 0.0000 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 17882.6366 28664.9649 7122.4188 2949.8174 -47.5600 25587.2091 0.0000 26123.7802 0.0000 108283.2670 0.0000 108283.2670 108283.2670 0.0000 LINE MINIMIZER BRACKET: DX 6.82224e-05 6.82224e-05 DU -22.4175 231.334 DUDX -2.58808e+06 1.67531e+06 5.05166e+06 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 17847.9112 28779.0360 6798.1565 2932.6828 -47.8426 25594.2309 0.0000 26122.3310 0.0000 108026.5058 0.0000 108026.5058 108026.5058 0.0000 LINE MINIMIZER BRACKET: DX 3.97047e-05 2.85177e-05 DU -47.845 25.4275 DUDX -2.58808e+06 75417.1 1.67531e+06 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 17849.0197 28784.6142 6788.9929 2932.6668 -47.8524 25596.9676 0.0000 26122.2724 0.0000 108026.6812 0.0000 108026.6812 108026.6812 0.0000 LINE MINIMIZER BRACKET: DX 3.97047e-06 2.85177e-05 DU -0.175407 25.4275 DUDX -164579 75417.1 1.67531e+06 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 17848.2395 28780.7875 6795.2200 2932.6712 -47.8457 25595.0733 0.0000 26122.3126 0.0000 108026.4584 0.0000 108026.4584 108026.4584 0.0000 LINE MINIMIZER BRACKET: DX 2.71857e-06 1.2519e-06 DU -0.222784 0.0473773 DUDX -164579 280.528 75417.1 LINE MINIMIZER REDUCING GRADIENT FROM 7.74897e+06 TO 7748.97 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 17762.0467 28679.3436 6725.6456 2924.9421 -47.6785 25480.3644 0.0000 26123.6471 0.0000 107648.3111 0.0000 107648.3111 107648.3111 0.0000 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 17735.5715 28599.5150 6896.1006 2931.8418 -47.4458 25419.0141 0.0000 26125.0133 0.0000 107659.6104 0.0000 107659.6104 107659.6104 0.0000 LINE MINIMIZER BRACKET: DX 7.55482e-05 7.55482e-05 DU -378.147 11.2994 DUDX -7.74897e+06 -2.37309e+06 2.61617e+06 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 17741.9947 28639.0679 6777.4855 2926.5348 -47.5793 25444.8728 0.0000 26124.2860 0.0000 107606.6623 0.0000 107606.6623 107606.6623 0.0000 LINE MINIMIZER BRACKET: DX 3.55345e-05 4.00137e-05 DU -41.6488 52.9481 DUDX -2.37309e+06 16250.1 2.61617e+06 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 17743.3972 28642.8785 6769.9838 2926.2368 -47.5899 25447.8944 0.0000 26124.2218 0.0000 107607.0226 0.0000 107607.0226 107607.0226 0.0000 LINE MINIMIZER BRACKET: DX 3.55345e-06 4.00137e-05 DU -0.360307 52.9481 DUDX -219156 16250.1 2.61617e+06 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 17742.1288 28639.4468 6776.7126 2926.5036 -47.5804 25445.1697 0.0000 26124.2796 0.0000 107606.6607 0.0000 107606.6607 107606.6607 0.0000 LINE MINIMIZER BRACKET: DX 3.19811e-06 3.55345e-07 DU -0.361893 0.00158642 DUDX -219156 -7253.96 16250.1 LINE MINIMIZER REDUCING GRADIENT FROM 5.97078e+06 TO 5970.78 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 17636.0427 28484.0808 6775.0619 2915.6388 -47.3367 25386.1919 0.0000 26125.8032 0.0000 107275.4827 0.0000 107275.4827 107275.4827 0.0000 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 17611.4238 28354.2844 7338.9214 2942.3010 -47.1232 25434.2089 0.0000 26127.3650 0.0000 107761.3813 0.0000 107761.3813 107761.3813 0.0000 LINE MINIMIZER BRACKET: DX 0.000115234 0.000115234 DU -331.178 485.899 DUDX -5.97078e+06 436707 7.60103e+06 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 17643.0153 28498.4169 6752.1679 2915.4360 -47.3615 25387.3156 0.0000 26125.6491 0.0000 107274.6393 0.0000 107274.6393 107274.6393 0.0000 LINE MINIMIZER BRACKET: DX 0.00010371 1.15234e-05 DU -332.021 0.843411 DUDX -5.97078e+06 -286237 436707 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 17640.1415 28492.6778 6760.5847 2915.4748 -47.3516 25386.7405 0.0000 26125.7104 0.0000 107273.9781 0.0000 107273.9781 107273.9781 0.0000 LINE MINIMIZER BRACKET: DX 4.58842e-06 6.93495e-06 DU -0.661235 1.50465 DUDX -286237 -1321.42 436707 LINE MINIMIZER REDUCING GRADIENT FROM 7.24981e+06 TO 7249.81 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 17536.8242 28321.7805 6831.2129 2936.5205 -47.2553 25337.5457 0.0000 26126.7622 0.0000 107043.3907 0.0000 107043.3907 107043.3907 0.0000 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 17513.2267 28180.8407 7192.7505 2965.0386 -47.2814 25368.7862 0.0000 26127.8822 0.0000 107301.2434 0.0000 107301.2434 107301.2434 0.0000 LINE MINIMIZER BRACKET: DX 9.0577e-05 9.0577e-05 DU -230.587 257.853 DUDX -7.24981e+06 897251 4.71932e+06 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 17545.7748 28342.5893 6796.2895 2932.9694 -47.2618 25339.3314 0.0000 26126.6215 0.0000 107036.3141 0.0000 107036.3141 107036.3141 0.0000 LINE MINIMIZER BRACKET: DX 7.87748e-05 1.18022e-05 DU -237.664 7.07662 DUDX -7.24981e+06 289122 897251 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 17552.5013 28356.7607 6775.4023 2930.6006 -47.2674 25341.2802 0.0000 26126.5282 0.0000 107035.8059 0.0000 107035.8059 107035.8059 0.0000 LINE MINIMIZER BRACKET: DX 7.08973e-05 7.87748e-06 DU -238.172 0.508212 DUDX -7.24981e+06 -168407 289122 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 17550.0001 28351.6122 6782.7014 2931.4561 -47.2653 25340.5054 0.0000 26126.5619 0.0000 107035.5718 0.0000 107035.5718 107035.5718 0.0000 LINE MINIMIZER BRACKET: DX 2.84779e-06 5.02969e-06 DU -0.234109 0.74232 DUDX -168407 2814.62 289122 LINE MINIMIZER REDUCING GRADIENT FROM 1.01449e+07 TO 10144.9 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 17476.6256 28191.7099 6716.1230 2909.6505 -47.3575 25270.0390 0.0000 26127.8084 0.0000 106644.5989 0.0000 106644.5989 106644.5989 0.0000 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 17479.9992 28065.8373 6786.1717 2908.7593 -47.5176 25264.3852 0.0000 26129.1692 0.0000 106586.8044 0.0000 106586.8044 106586.8044 0.0000 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 17559.8904 27974.7673 6992.7929 2924.7532 -47.6866 25325.2736 0.0000 26130.6451 0.0000 106860.4359 0.0000 106860.4359 106860.4359 0.0000 LINE MINIMIZER BRACKET: DX 6.11997e-05 6.11997e-05 DU -57.7945 273.632 DUDX -3.59302e+06 1.71794e+06 7.28843e+06 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 17470.5394 28102.6702 6749.3322 2907.1241 -47.4626 25259.0383 0.0000 26128.7176 0.0000 106569.9593 0.0000 106569.9593 106569.9593 0.0000 LINE MINIMIZER BRACKET: DX 4.14541e-05 1.97456e-05 DU -74.6396 16.845 DUDX -3.59302e+06 -7720.21 1.71794e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.32934e+06 TO 5329.34 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 17451.1672 27966.1032 6800.2669 2903.8404 -47.6688 25192.1581 0.0000 26130.6608 0.0000 106396.5279 0.0000 106396.5279 106396.5279 0.0000 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 17483.5922 27848.9698 7279.8534 2929.0968 -47.8345 25196.7767 0.0000 26132.6639 0.0000 106823.1184 0.0000 106823.1184 106823.1184 0.0000 LINE MINIMIZER BRACKET: DX 0.000104579 0.000104579 DU -173.431 426.591 DUDX -5.32934e+06 1.40894e+06 6.53206e+06 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 17451.0211 27995.8712 6746.1260 2901.7988 -47.6250 25201.4239 0.0000 26130.2089 0.0000 106378.8248 0.0000 106378.8248 106378.8248 0.0000 LINE MINIMIZER BRACKET: DX 8.05606e-05 2.40188e-05 DU -191.134 17.7031 DUDX -5.32934e+06 55206.6 1.40894e+06 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 17451.5843 28006.0776 6733.3273 2901.4653 -47.6098 25205.3551 0.0000 26130.0581 0.0000 106380.2578 0.0000 106380.2578 106380.2578 0.0000 LINE MINIMIZER BRACKET: DX 8.05606e-06 2.40188e-05 DU -1.43294 17.7031 DUDX -412020 55206.6 1.40894e+06 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 17451.0718 27997.0742 6744.4668 2901.7499 -47.6232 25201.8680 0.0000 26130.1910 0.0000 106378.7984 0.0000 106378.7984 106378.7984 0.0000 LINE MINIMIZER BRACKET: DX 7.10198e-06 9.54075e-07 DU -1.4594 0.0264559 DUDX -412020 211.349 55206.6 LINE MINIMIZER REDUCING GRADIENT FROM 5.79914e+06 TO 5799.14 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 17401.4866 27846.4583 6821.6318 2883.7367 -47.7697 25149.3374 0.0000 26131.8018 0.0000 106186.6829 0.0000 106186.6829 106186.6829 0.0000 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 17403.3583 27719.5723 7308.1125 2902.0818 -47.8624 25175.8876 0.0000 26133.4865 0.0000 106594.6367 0.0000 106594.6367 106594.6367 0.0000 LINE MINIMIZER BRACKET: DX 9.692e-05 9.692e-05 DU -192.115 407.954 DUDX -5.79914e+06 1.40216e+06 6.74193e+06 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 17407.5147 27875.8295 6766.3983 2884.1983 -47.7444 25154.1735 0.0000 26131.4620 0.0000 106171.8319 0.0000 106171.8319 106171.8319 0.0000 LINE MINIMIZER BRACKET: DX 7.68428e-05 2.00772e-05 DU -206.966 14.8509 DUDX -5.79914e+06 63942.4 1.40216e+06 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 17410.4059 27887.3320 6750.3483 2884.8075 -47.7341 25156.8857 0.0000 26131.3328 0.0000 106173.3782 0.0000 106173.3782 106173.3782 0.0000 LINE MINIMIZER BRACKET: DX 7.68428e-06 2.00772e-05 DU -1.54623 14.8509 DUDX -468060 63942.4 1.40216e+06 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 17407.8461 27877.2088 6764.3096 2884.2589 -47.7432 25154.4755 0.0000 26131.4464 0.0000 106171.8022 0.0000 106171.8022 106171.8022 0.0000 LINE MINIMIZER BRACKET: DX 6.75777e-06 9.26508e-07 DU -1.57599 0.0297603 DUDX -468060 338.599 63942.4 LINE MINIMIZER REDUCING GRADIENT FROM 5.46249e+06 TO 5462.49 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 17332.7667 27722.2386 6848.2045 2870.4109 -47.8449 25075.7827 0.0000 26132.7061 0.0000 105934.2647 0.0000 105934.2647 105934.2647 0.0000 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 17309.5351 27595.8628 7260.5923 2881.1378 -47.9010 25074.1684 0.0000 26134.0241 0.0000 106207.4197 0.0000 106207.4197 106207.4197 0.0000 LINE MINIMIZER BRACKET: DX 9.96398e-05 9.96398e-05 DU -237.538 273.155 DUDX -5.46249e+06 327659 5.01176e+06 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 17337.9400 27736.4916 6823.4427 2870.6478 -47.8370 25080.3025 0.0000 26132.5775 0.0000 105933.5651 0.0000 105933.5651 105933.5651 0.0000 LINE MINIMIZER BRACKET: DX 8.96758e-05 9.96398e-06 DU -238.237 0.699515 DUDX -5.46249e+06 -188900 327659 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 17335.9943 27731.2631 6832.0823 2870.5327 -47.8399 25078.5667 0.0000 26132.6243 0.0000 105933.2235 0.0000 105933.2235 105933.2235 0.0000 LINE MINIMIZER BRACKET: DX 3.63212e-06 6.33186e-06 DU -0.341675 1.04119 DUDX -188900 543.922 327659 LINE MINIMIZER REDUCING GRADIENT FROM 8.12209e+06 TO 8122.09 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 17281.0646 27577.3806 6802.6866 2865.1051 -47.8895 25022.9035 0.0000 26134.0966 0.0000 105635.3474 0.0000 105635.3474 105635.3474 0.0000 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 17281.0809 27455.6129 6984.3870 2873.4101 -47.9076 25037.3246 0.0000 26135.6270 0.0000 105719.5350 0.0000 105719.5350 105719.5350 0.0000 LINE MINIMIZER BRACKET: DX 6.56571e-05 6.56571e-05 DU -297.876 84.1876 DUDX -8.12209e+06 -1.42532e+06 3.83356e+06 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 17275.7273 27542.1099 6833.4187 2866.0704 -47.8969 25019.7163 0.0000 26134.4939 0.0000 105623.6397 0.0000 105623.6397 105623.6397 0.0000 LINE MINIMIZER BRACKET: DX 1.72817e-05 4.83754e-05 DU -11.7078 95.8954 DUDX -1.42532e+06 55067.1 3.83356e+06 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 17276.0897 27545.5355 6829.7382 2865.9327 -47.8962 25019.8150 0.0000 26134.4540 0.0000 105623.6690 0.0000 105623.6690 105623.6690 0.0000 LINE MINIMIZER BRACKET: DX 1.72817e-06 4.83754e-05 DU -0.0293003 95.8954 DUDX -89080.3 55067.1 3.83356e+06 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 17275.8614 27543.4168 6831.9963 2866.0167 -47.8966 25019.7482 0.0000 26134.4787 0.0000 105623.6215 0.0000 105623.6215 105623.6215 0.0000 LINE MINIMIZER BRACKET: DX 1.0675e-06 6.60674e-07 DU -0.0474621 0.0181617 DUDX -89080.3 46.2377 55067.1 LINE MINIMIZER REDUCING GRADIENT FROM 6.35929e+06 TO 6359.29 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 17225.2083 27432.3260 6713.0552 2863.8977 -47.9191 24979.2217 0.0000 26136.0818 0.0000 105301.8717 0.0000 105301.8717 105301.8717 0.0000 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 17224.4961 27354.9730 6762.4076 2878.3567 -47.9243 25001.6456 0.0000 26137.7410 0.0000 105311.6957 0.0000 105311.6957 105311.6957 0.0000 LINE MINIMIZER BRACKET: DX 8.24206e-05 8.24206e-05 DU -321.75 9.82403 DUDX -6.35929e+06 -1.85214e+06 2.04764e+06 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 17218.5579 27391.7156 6716.8598 2868.7283 -47.9233 24981.6364 0.0000 26136.8545 0.0000 105266.4291 0.0000 105266.4291 105266.4291 0.0000 LINE MINIMIZER BRACKET: DX 3.87186e-05 4.3702e-05 DU -35.4426 45.2666 DUDX -1.85214e+06 11865.5 2.04764e+06 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 17218.7232 27395.4380 6714.8797 2868.0856 -47.9231 24980.7588 0.0000 26136.7767 0.0000 105266.7389 0.0000 105266.7389 105266.7389 0.0000 LINE MINIMIZER BRACKET: DX 3.87186e-06 4.3702e-05 DU -0.309787 45.2666 DUDX -171973 11865.5 2.04764e+06 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 17218.5694 27392.0845 6716.6462 2868.6625 -47.9233 24981.5422 0.0000 26136.8467 0.0000 105266.4281 0.0000 105266.4281 105266.4281 0.0000 LINE MINIMIZER BRACKET: DX 3.48467e-06 3.87186e-07 DU -0.310773 0.000986097 DUDX -171973 -6492.9 11865.5 LINE MINIMIZER REDUCING GRADIENT FROM 6.16834e+06 TO 6168.34 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 17171.2327 27310.5623 6656.8276 2879.4528 -47.9304 24911.2069 0.0000 26138.6328 0.0000 105019.9847 0.0000 105019.9847 105019.9847 0.0000 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 17169.0848 27257.4237 6962.6918 2917.4788 -47.9285 24910.9585 0.0000 26140.4295 0.0000 105310.1386 0.0000 105310.1386 105310.1386 0.0000 LINE MINIMIZER BRACKET: DX 8.58566e-05 8.58566e-05 DU -246.443 290.154 DUDX -6.16834e+06 154352 6.66157e+06 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 17173.9776 27317.4212 6647.0680 2877.1982 -47.9302 24915.1597 0.0000 26138.4538 0.0000 105021.3483 0.0000 105021.3483 105021.3483 0.0000 LINE MINIMIZER BRACKET: DX 8.58566e-06 8.58566e-05 DU -1.36361 290.154 DUDX -471020 154352 6.66157e+06 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 17171.8674 27312.2262 6654.0816 2878.8719 -47.9304 24912.1164 0.0000 26138.5888 0.0000 105019.8218 0.0000 105019.8218 105019.8218 0.0000 LINE MINIMIZER BRACKET: DX 6.4699e-06 2.11576e-06 DU -1.52645 0.162835 DUDX -471020 -298.006 154352 LINE MINIMIZER REDUCING GRADIENT FROM 5.70437e+06 TO 5704.37 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 17101.0368 27191.5271 6739.0874 2891.3240 -47.9219 24756.7973 0.0000 26140.5564 0.0000 104772.4071 0.0000 104772.4071 104772.4071 0.0000 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 17083.7643 27099.1297 7194.6003 2928.7427 -47.9047 24677.6144 0.0000 26142.5306 0.0000 105078.4772 0.0000 105078.4772 105078.4772 0.0000 LINE MINIMIZER BRACKET: DX 9.66952e-05 9.66952e-05 DU -247.415 306.07 DUDX -5.70437e+06 402113 5.77851e+06 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 17105.7397 27202.3377 6712.9940 2888.9410 -47.9232 24768.8843 0.0000 26140.3594 0.0000 104771.3330 0.0000 104771.3330 104771.3330 0.0000 LINE MINIMIZER BRACKET: DX 8.70257e-05 9.66952e-06 DU -248.489 1.07418 DUDX -5.70437e+06 -181025 402113 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 17104.2254 27198.9579 6720.6710 2889.6524 -47.9228 24765.0581 0.0000 26140.4204 0.0000 104771.0624 0.0000 104771.0624 104771.0624 0.0000 LINE MINIMIZER BRACKET: DX 2.99612e-06 6.6734e-06 DU -0.270555 1.34474 DUDX -181025 353.989 402113 LINE MINIMIZER REDUCING GRADIENT FROM 5.71454e+06 TO 5714.54 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 17009.3480 27058.8599 6760.5847 2887.1110 -47.8658 24588.2994 0.0000 26141.9352 0.0000 104398.2724 0.0000 104398.2724 104398.2724 0.0000 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 16989.7902 26955.7057 7006.1535 2903.0622 -47.7983 24492.6198 0.0000 26143.5062 0.0000 104443.0394 0.0000 104443.0394 104443.0394 0.0000 LINE MINIMIZER BRACKET: DX 0.000104677 0.000104677 DU -372.79 44.7669 DUDX -5.71454e+06 -1.59119e+06 2.45744e+06 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 16992.5572 27013.8001 6831.9634 2891.0840 -47.8403 24541.1570 0.0000 26142.5465 0.0000 104365.2679 0.0000 104365.2679 104365.2679 0.0000 LINE MINIMIZER BRACKET: DX 4.12513e-05 6.34257e-05 DU -33.0045 77.7714 DUDX -1.59119e+06 -5120.09 2.45744e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.00462e+06 TO 8004.62 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 16957.1504 26894.7120 6767.7595 2898.4209 -47.7845 24434.1447 0.0000 26144.4921 0.0000 104048.8951 0.0000 104048.8951 104048.8951 0.0000 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 17005.1620 26811.4429 7069.1988 2933.8309 -47.7237 24411.6841 0.0000 26146.4944 0.0000 104330.0893 0.0000 104330.0893 104330.0893 0.0000 LINE MINIMIZER BRACKET: DX 7.76144e-05 7.76144e-05 DU -316.373 281.194 DUDX -8.00462e+06 -233011 7.36235e+06 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 16958.1511 26884.7634 6781.5239 2900.7254 -47.7787 24428.0484 0.0000 26144.6901 0.0000 104050.1236 0.0000 104050.1236 104050.1236 0.0000 LINE MINIMIZER BRACKET: DX 7.76144e-05 7.76144e-06 DU -316.373 1.2285 DUDX -8.00462e+06 -233011 549500 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 16957.3611 26891.7125 6771.4653 2899.0773 -47.7828 24432.2416 0.0000 26144.5510 0.0000 104048.6259 0.0000 104048.6259 104048.6259 0.0000 LINE MINIMIZER BRACKET: DX 2.31092e-06 5.45051e-06 DU -0.269225 1.49773 DUDX -233011 9.34087 549500 LINE MINIMIZER REDUCING GRADIENT FROM 6.7107e+06 TO 6710.7 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 16955.6918 26741.7209 6745.0275 2909.1047 -47.7607 24307.5914 0.0000 26147.5390 0.0000 103758.9146 0.0000 103758.9146 103758.9146 0.0000 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 17031.2606 26626.9656 7084.5182 2950.4656 -47.7337 24270.3769 0.0000 26150.5521 0.0000 104066.4052 0.0000 104066.4052 104066.4052 0.0000 LINE MINIMIZER BRACKET: DX 9.45243e-05 9.45243e-05 DU -289.711 307.491 DUDX -6.7107e+06 266100 6.04915e+06 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 16952.3904 26755.1733 6729.4946 2906.6525 -47.7632 24316.2042 0.0000 26147.2394 0.0000 103759.3912 0.0000 103759.3912 103759.3912 0.0000 LINE MINIMIZER BRACKET: DX 9.45243e-06 9.45243e-05 DU -0.476641 307.491 DUDX -368491 266100 6.04915e+06 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 16954.2101 26747.3328 6738.0489 2908.0354 -47.7617 24311.1060 0.0000 26147.4131 0.0000 103758.3844 0.0000 103758.3844 103758.3844 0.0000 LINE MINIMIZER BRACKET: DX 5.47914e-06 3.97329e-06 DU -1.00677 0.530129 DUDX -368491 474.334 266100 LINE MINIMIZER REDUCING GRADIENT FROM 8.08742e+06 TO 8087.42 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 16954.7074 26598.5164 6669.1572 2908.3514 -47.7258 24169.9297 0.0000 26149.9699 0.0000 103402.9063 0.0000 103402.9063 103402.9063 0.0000 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 17019.3468 26486.3157 6842.2040 2934.9447 -47.6868 24114.3989 0.0000 26152.5842 0.0000 103502.1075 0.0000 103502.1075 103502.1075 0.0000 LINE MINIMIZER BRACKET: DX 7.54388e-05 7.54388e-05 DU -355.478 99.2013 DUDX -8.08742e+06 -1.56897e+06 4.08784e+06 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 16965.8767 26564.2759 6694.9013 2913.0905 -47.7155 24146.1838 0.0000 26150.6755 0.0000 103387.2882 0.0000 103387.2882 103387.2882 0.0000 LINE MINIMIZER BRACKET: DX 2.05206e-05 5.49182e-05 DU -15.6181 114.819 DUDX -1.56897e+06 37514.6 4.08784e+06 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 16964.5456 26567.5767 6691.5605 2912.5303 -47.7165 24148.2720 0.0000 26150.6048 0.0000 103387.3735 0.0000 103387.3735 103387.3735 0.0000 LINE MINIMIZER BRACKET: DX 2.05206e-06 5.49182e-05 DU -0.0852908 114.819 DUDX -120664 37514.6 4.08784e+06 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 16965.5566 26565.0564 6694.0938 2912.9559 -47.7157 24146.6734 0.0000 26150.6587 0.0000 103387.2791 0.0000 103387.2791 103387.2791 0.0000 LINE MINIMIZER BRACKET: DX 1.56531e-06 4.86747e-07 DU -0.0944051 0.00911426 DUDX -120664 43.1361 37514.6 LINE MINIMIZER REDUCING GRADIENT FROM 6.72444e+06 TO 6724.44 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 16937.4033 26445.5854 6722.3557 2916.5469 -47.6709 24007.7545 0.0000 26152.6140 0.0000 103134.5888 0.0000 103134.5888 103134.5888 0.0000 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 16968.3948 26353.8600 7162.5886 2954.4438 -47.6241 23948.0525 0.0000 26154.5833 0.0000 103494.2988 0.0000 103494.2988 103494.2988 0.0000 LINE MINIMIZER BRACKET: DX 8.66453e-05 8.66453e-05 DU -252.69 359.71 DUDX -6.72444e+06 780486 7.44802e+06 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 16937.6176 26456.9274 6698.3293 2914.4803 -47.6757 24018.8052 0.0000 26152.4063 0.0000 103130.8903 0.0000 103130.8903 103130.8903 0.0000 LINE MINIMIZER BRACKET: DX 7.7499e-05 9.14633e-06 DU -256.389 3.69851 DUDX -6.72444e+06 25968.7 780486 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 16938.3126 26466.7752 6681.6779 2913.0341 -47.6798 24028.8503 0.0000 26152.2306 0.0000 103133.2009 0.0000 103133.2009 103133.2009 0.0000 LINE MINIMIZER BRACKET: DX 7.7499e-06 9.14633e-06 DU -2.31053 3.69851 DUDX -624233 25968.7 780486 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 16937.6660 26457.9024 6696.5097 2914.3230 -47.6761 24019.7816 0.0000 26152.3887 0.0000 103130.8952 0.0000 103130.8952 103130.8952 0.0000 LINE MINIMIZER BRACKET: DX 7.7499e-07 9.14633e-06 DU -0.00486949 3.69851 DUDX -38577.3 25968.7 780486 LINE MINIMIZER REDUCING GRADIENT FROM 7.93016e+06 TO 7930.16 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 16900.6902 26329.6001 6674.4287 2909.1317 -47.6475 23843.1692 0.0000 26154.7893 0.0000 102764.1617 0.0000 102764.1617 102764.1617 0.0000 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 16923.4911 26232.5155 6855.9463 2924.8365 -47.6176 23734.5156 0.0000 26157.2377 0.0000 102780.9252 0.0000 102780.9252 102780.9252 0.0000 LINE MINIMIZER BRACKET: DX 7.11467e-05 7.11467e-05 DU -366.734 16.7635 DUDX -7.93016e+06 -2.45166e+06 2.90454e+06 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 16903.6070 26281.3849 6732.6125 2913.6880 -47.6340 23784.9525 0.0000 26155.8992 0.0000 102724.5101 0.0000 102724.5101 102724.5101 0.0000 LINE MINIMIZER BRACKET: DX 3.24543e-05 3.86924e-05 DU -39.6516 56.4151 DUDX -2.45166e+06 5509.27 2.90454e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.54637e+06 TO 7546.37 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 16896.5950 26172.3296 6679.5691 2920.2485 -47.6055 23602.2844 0.0000 26158.5291 0.0000 102381.9502 0.0000 102381.9502 102381.9502 0.0000 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 16941.6746 26092.3512 6814.9767 2944.8058 -47.5759 23482.9841 0.0000 26161.1805 0.0000 102390.3970 0.0000 102390.3970 102390.3970 0.0000 LINE MINIMIZER BRACKET: DX 7.14687e-05 7.14687e-05 DU -342.56 8.44685 DUDX -7.54637e+06 -2.24908e+06 2.41232e+06 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 16911.3798 26130.6518 6722.9296 2929.7708 -47.5916 23537.4718 0.0000 26159.7851 0.0000 102344.3973 0.0000 102344.3973 102344.3973 0.0000 LINE MINIMIZER BRACKET: DX 3.39503e-05 3.75184e-05 DU -37.5528 45.9997 DUDX -2.24908e+06 19651.1 2.41232e+06 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 16909.3660 26134.5213 6716.8138 2928.6411 -47.5930 23543.2992 0.0000 26159.6593 0.0000 102344.7077 0.0000 102344.7077 102344.7077 0.0000 LINE MINIMIZER BRACKET: DX 3.39503e-06 3.75184e-05 DU -0.310411 45.9997 DUDX -202691 19651.1 2.41232e+06 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 16911.1730 26131.0357 6722.3008 2929.6561 -47.5917 23538.0480 0.0000 26159.7725 0.0000 102344.3944 0.0000 102344.3944 102344.3944 0.0000 LINE MINIMIZER BRACKET: DX 3.05552e-06 3.39503e-07 DU -0.313347 0.0029361 DUDX -202691 -2539.98 19651.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.00934e+07 TO 10093.4 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 16911.5708 26061.1806 6635.5892 2935.6325 -47.5519 23358.3008 0.0000 26162.1510 0.0000 102016.8728 0.0000 102016.8728 102016.8728 0.0000 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 16958.6419 26011.9663 6833.4281 2973.5885 -47.5115 23235.4858 0.0000 26164.5668 0.0000 102130.1657 0.0000 102130.1657 102130.1657 0.0000 LINE MINIMIZER BRACKET: DX 5.20054e-05 5.20054e-05 DU -327.522 113.293 DUDX -1.00934e+07 -2.22571e+06 6.3569e+06 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 16918.9763 26046.8364 6657.5375 2942.1035 -47.5417 23321.7571 0.0000 26162.7586 0.0000 102002.4276 0.0000 102002.4276 102002.4276 0.0000 LINE MINIMIZER BRACKET: DX 1.31408e-05 3.88646e-05 DU -14.4452 127.738 DUDX -2.22571e+06 40654.5 6.3569e+06 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 16918.1007 26048.2127 6654.4527 2941.3569 -47.5428 23325.2467 0.0000 26162.6977 0.0000 102002.5248 0.0000 102002.5248 102002.5248 0.0000 LINE MINIMIZER BRACKET: DX 1.31408e-06 3.88646e-05 DU -0.0971671 127.738 DUDX -188599 40654.5 6.3569e+06 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 16918.8188 26047.0796 6656.9758 2941.9695 -47.5419 23322.3734 0.0000 26162.7479 0.0000 102002.4229 0.0000 102002.4229 102002.4229 0.0000 LINE MINIMIZER BRACKET: DX 1.08099e-06 2.3309e-07 DU -0.101834 0.00466644 DUDX -188599 11.6781 40654.5 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.25745e+07 TO 12574.5 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 16850.7993 26012.2298 6703.5697 2905.6640 -47.5666 23238.9058 0.0000 26162.9191 0.0000 101826.5211 0.0000 101826.5211 101826.5211 0.0000 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 16799.9927 25972.8864 7013.1067 2902.0539 -47.5921 23180.4478 0.0000 26163.1160 0.0000 101984.0114 0.0000 101984.0114 101984.0114 0.0000 LINE MINIMIZER BRACKET: DX 5.42266e-05 5.42266e-05 DU -175.902 157.49 DUDX -1.25745e+07 900757 4.92817e+06 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 16857.3667 26016.4771 6679.3291 2907.2478 -47.5639 23246.7530 0.0000 26162.8993 0.0000 101822.5090 0.0000 101822.5090 101822.5090 0.0000 LINE MINIMIZER BRACKET: DX 4.8334e-05 5.89263e-06 DU -179.914 4.01206 DUDX -1.25745e+07 457663 900757 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 16862.9042 26019.9321 6660.8916 2908.7583 -47.5616 23253.4096 0.0000 26162.8832 0.0000 101821.2174 0.0000 101821.2174 101821.2174 0.0000 LINE MINIMIZER BRACKET: DX 4.35006e-05 4.8334e-06 DU -181.206 1.29159 DUDX -1.25745e+07 72614.7 457663 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 16868.0038 26023.0108 6645.5085 2910.3035 -47.5596 23259.5707 0.0000 26162.8690 0.0000 101821.7066 0.0000 101821.7066 101821.7066 0.0000 LINE MINIMIZER BRACKET: DX 4.35006e-06 4.8334e-06 DU -0.489199 1.29159 DUDX -304074 72614.7 457663 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 16863.8960 26020.5387 6657.7795 2909.0467 -47.5612 23254.6056 0.0000 26162.8804 0.0000 101821.1857 0.0000 101821.1857 101821.1857 0.0000 LINE MINIMIZER BRACKET: DX 3.49667e-06 8.53389e-07 DU -0.520907 0.0317075 DUDX -304074 1623.27 72614.7 LINE MINIMIZER REDUCING GRADIENT FROM 8.05155e+06 TO 8051.55 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 16769.2019 25942.1618 6614.3418 2897.1102 -47.5982 23133.0893 0.0000 26162.9784 0.0000 101471.2853 0.0000 101471.2853 101471.2853 0.0000 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 16718.1792 25879.5614 6788.9371 2899.6949 -47.6365 23059.8259 0.0000 26163.1139 0.0000 101461.6760 0.0000 101461.6760 101461.6760 0.0000 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 16713.8920 25833.3466 7127.5323 2915.0154 -47.6761 23038.9717 0.0000 26163.2866 0.0000 101744.3685 0.0000 101744.3685 101744.3685 0.0000 LINE MINIMIZER BRACKET: DX 7.5985e-05 7.5985e-05 DU -9.60932 282.693 DUDX -2.12549e+06 1.81721e+06 5.61756e+06 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 16736.4229 25906.7700 6685.6579 2896.8858 -47.6185 23087.8979 0.0000 26163.0460 0.0000 101429.0620 0.0000 101429.0620 101429.0620 0.0000 LINE MINIMIZER BRACKET: DX 4.04645e-05 3.55206e-05 DU -42.2233 32.614 DUDX -2.12549e+06 13375.3 1.81721e+06 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 16739.1328 25910.0988 6676.2389 2896.7433 -47.6164 23091.7927 0.0000 26163.0387 0.0000 101429.4289 0.0000 101429.4289 101429.4289 0.0000 LINE MINIMIZER BRACKET: DX 4.04645e-06 3.55206e-05 DU -0.366837 32.614 DUDX -194821 13375.3 1.81721e+06 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 16736.6881 25907.1008 6684.6939 2896.8700 -47.6182 23088.2810 0.0000 26163.0453 0.0000 101429.0608 0.0000 101429.0608 101429.0608 0.0000 LINE MINIMIZER BRACKET: DX 3.6418e-06 4.04645e-07 DU -0.368024 0.00118705 DUDX -194821 -7410.1 13375.3 LINE MINIMIZER REDUCING GRADIENT FROM 8.79297e+06 TO 8792.97 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 16685.3227 25816.8555 6647.0169 2901.0615 -47.6474 23006.2482 0.0000 26162.8805 0.0000 101171.7379 0.0000 101171.7379 101171.7379 0.0000 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 16685.6656 25737.1177 6943.4411 2928.1555 -47.6793 22971.8229 0.0000 26162.7228 0.0000 101381.2462 0.0000 101381.2462 101381.2462 0.0000 LINE MINIMIZER BRACKET: DX 6.37903e-05 6.37903e-05 DU -257.323 209.508 DUDX -8.79297e+06 283767 5.52637e+06 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 16688.1625 25825.4697 6631.8793 2899.2510 -47.6444 23012.3443 0.0000 26162.8963 0.0000 101172.3588 0.0000 101172.3588 101172.3588 0.0000 LINE MINIMIZER BRACKET: DX 6.37903e-06 6.37903e-05 DU -0.62082 209.508 DUDX -483582 283767 5.52637e+06 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 16686.3197 25820.0509 6640.9660 2900.3588 -47.6463 23008.4625 0.0000 26162.8864 0.0000 101171.3981 0.0000 101171.3981 101171.3981 0.0000 LINE MINIMIZER BRACKET: DX 4.00405e-06 2.37498e-06 DU -0.960681 0.339861 DUDX -483582 1718.58 283767 LINE MINIMIZER REDUCING GRADIENT FROM 9.67349e+06 TO 9673.49 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 16651.7605 25730.9201 6628.9122 2891.7439 -47.6797 22922.0821 0.0000 26162.7376 0.0000 100940.4768 0.0000 100940.4768 100940.4768 0.0000 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 16663.9320 25651.7486 6880.2776 2902.7906 -47.7150 22879.2377 0.0000 26162.6213 0.0000 101092.8928 0.0000 101092.8928 101092.8928 0.0000 LINE MINIMIZER BRACKET: DX 5.50778e-05 5.50778e-05 DU -230.921 152.416 DUDX -9.67349e+06 152631 5.05915e+06 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 16653.1218 25739.4851 6613.6173 2891.3786 -47.6762 22928.7740 0.0000 26162.7510 0.0000 100941.4517 0.0000 100941.4517 100941.4517 0.0000 LINE MINIMIZER BRACKET: DX 5.50778e-06 5.50778e-05 DU -0.974916 152.416 DUDX -517636 152631 5.05915e+06 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 16652.0341 25732.8940 6625.1510 2891.6433 -47.6789 22923.5928 0.0000 26162.7408 0.0000 100940.3771 0.0000 100940.3771 100940.3771 0.0000 LINE MINIMIZER BRACKET: DX 4.23265e-06 1.27512e-06 DU -1.07457 0.0996519 DUDX -517636 3214.15 152631 LINE MINIMIZER REDUCING GRADIENT FROM 7.49781e+06 TO 7497.81 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 16583.5967 25666.1241 6567.8077 2863.8034 -47.7147 22797.9994 0.0000 26161.9878 0.0000 100593.6045 0.0000 100593.6045 100593.6045 0.0000 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 16562.6685 25616.6008 6698.9694 2857.2521 -47.7513 22719.4344 0.0000 26161.2278 0.0000 100568.4017 0.0000 100568.4017 100568.4017 0.0000 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 16590.6827 25584.2617 7050.9125 2869.0715 -47.7878 22689.8770 0.0000 26160.4607 0.0000 100897.4782 0.0000 100897.4782 100897.4782 0.0000 LINE MINIMIZER BRACKET: DX 6.99099e-05 6.99099e-05 DU -25.2028 329.077 DUDX -2.60436e+06 1.92377e+06 8.06582e+06 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 16565.5911 25635.3327 6621.5012 2857.7140 -47.7358 22746.7396 0.0000 26161.5486 0.0000 100540.6913 0.0000 100540.6913 100540.6913 0.0000 LINE MINIMIZER BRACKET: DX 4.04716e-05 2.94384e-05 DU -52.9131 27.7103 DUDX -2.60436e+06 -16899.5 1.92377e+06 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 16564.9109 25633.3205 6627.7571 2857.5236 -47.7374 22743.6276 0.0000 26161.5166 0.0000 100540.9191 0.0000 100540.9191 100540.9191 0.0000 LINE MINIMIZER BRACKET: DX 4.04716e-05 2.94384e-06 DU -52.9131 0.227729 DUDX -2.60436e+06 -16899.5 171695 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 16565.5192 25635.1301 6622.1124 2857.6935 -47.7360 22746.4246 0.0000 26161.5455 0.0000 100540.6893 0.0000 100540.6893 100540.6893 0.0000 LINE MINIMIZER BRACKET: DX 2.94384e-07 2.64945e-06 DU -0.00208241 0.229811 DUDX -16899.5 1929.44 171695 LINE MINIMIZER REDUCING GRADIENT FROM 8.36255e+06 TO 8362.55 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 16528.9506 25560.2802 6636.0844 2832.6560 -47.7902 22616.7335 0.0000 26161.2536 0.0000 100288.1682 0.0000 100288.1682 100288.1682 0.0000 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 16546.1075 25502.4911 7010.8317 2827.6831 -47.8444 22552.3999 0.0000 26160.9777 0.0000 100552.6466 0.0000 100552.6466 100552.6466 0.0000 LINE MINIMIZER BRACKET: DX 6.71426e-05 6.71426e-05 DU -252.521 264.478 DUDX -8.36255e+06 533611 6.78141e+06 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 16530.1939 25567.0115 6615.5911 2834.1704 -47.7847 22626.8253 0.0000 26161.2821 0.0000 100287.2896 0.0000 100287.2896 100287.2896 0.0000 LINE MINIMIZER BRACKET: DX 6.04284e-05 6.71426e-06 DU -253.4 0.878593 DUDX -8.36255e+06 -276613 533611 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 16529.7117 25564.7080 6622.1107 2833.6328 -47.7866 22623.3277 0.0000 26161.2724 0.0000 100286.9767 0.0000 100286.9767 100286.9767 0.0000 LINE MINIMIZER BRACKET: DX 2.27902e-06 4.43525e-06 DU -0.312866 1.19146 DUDX -276613 1567.19 533611 LINE MINIMIZER REDUCING GRADIENT FROM 5.26515e+06 TO 5265.15 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 16461.3901 25495.3758 6656.7027 2836.4699 -47.8344 22465.5615 0.0000 26160.6929 0.0000 100028.3585 0.0000 100028.3585 100028.3585 0.0000 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 16493.9496 25453.3651 7155.6578 2879.8190 -47.8845 22426.4514 0.0000 26160.0936 0.0000 100521.4521 0.0000 100521.4521 100521.4521 0.0000 LINE MINIMIZER BRACKET: DX 0.000128631 0.000128631 DU -258.618 493.094 DUDX -5.26515e+06 1.05384e+06 6.46276e+06 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 16465.9366 25505.3571 6614.5388 2833.0009 -47.8260 22484.5231 0.0000 26160.7919 0.0000 100016.3226 0.0000 100016.3226 100016.3226 0.0000 LINE MINIMIZER BRACKET: DX 0.000106513 2.21182e-05 DU -270.654 12.0359 DUDX -5.26515e+06 29867.8 1.05384e+06 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 16469.1899 25510.4503 6599.3828 2831.7647 -47.8219 22494.8705 0.0000 26160.8398 0.0000 100018.6760 0.0000 100018.6760 100018.6760 0.0000 LINE MINIMIZER BRACKET: DX 1.06513e-05 2.21182e-05 DU -2.35345 12.0359 DUDX -472699 29867.8 1.05384e+06 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 16466.2308 25505.8581 6612.8704 2832.8645 -47.8256 22485.5224 0.0000 26160.7968 0.0000 100016.3174 0.0000 100016.3174 100016.3174 0.0000 LINE MINIMIZER BRACKET: DX 9.58619e-06 1.06513e-06 DU -2.35859 0.00513598 DUDX -472699 -20128.6 29867.8 LINE MINIMIZER REDUCING GRADIENT FROM 4.09423e+06 TO 4094.23 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 16425.4501 25411.1561 6637.4474 2855.3291 -47.8832 22367.4212 0.0000 26160.0528 0.0000 99808.9735 0.0000 99808.9735 99808.9735 0.0000 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 16524.9489 25363.6909 7288.4408 2922.2138 -47.9376 22389.7790 0.0000 26159.2559 0.0000 100600.3917 0.0000 100600.3917 100600.3917 0.0000 LINE MINIMIZER BRACKET: DX 0.000185127 0.000185127 DU -207.344 791.418 DUDX -4.09423e+06 1.71229e+06 6.76596e+06 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 16422.9654 25434.9922 6556.5751 2843.6077 -47.8660 22389.0783 0.0000 26160.2832 0.0000 99759.6358 0.0000 99759.6358 99759.6358 0.0000 LINE MINIMIZER BRACKET: DX 0.000129167 5.59602e-05 DU -256.682 49.3377 DUDX -4.09423e+06 36291.1 1.71229e+06 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 16424.2129 25441.0911 6546.6304 2841.4937 -47.8620 22395.8353 0.0000 26160.3358 0.0000 99761.7371 0.0000 99761.7371 99761.7371 0.0000 LINE MINIMIZER BRACKET: DX 1.29167e-05 5.59602e-05 DU -2.10124 49.3377 DUDX -362264 36291.1 1.71229e+06 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 16423.0594 25435.5921 6555.4295 2843.3861 -47.8656 22389.7246 0.0000 26160.2886 0.0000 99759.6147 0.0000 99759.6147 99759.6147 0.0000 LINE MINIMIZER BRACKET: DX 1.1625e-05 1.29167e-06 DU -2.12243 0.0211883 DUDX -362264 -3391.95 36291.1 LINE MINIMIZER REDUCING GRADIENT FROM 4.39912e+06 TO 4399.12 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 16395.8148 25335.8743 6513.9851 2844.5388 -47.9213 22276.8819 0.0000 26158.9650 0.0000 99478.1388 0.0000 99478.1388 99478.1388 0.0000 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 16490.7129 25282.0488 7084.2985 2906.5691 -47.9766 22293.9768 0.0000 26157.6673 0.0000 100167.2969 0.0000 100167.2969 100167.2969 0.0000 LINE MINIMIZER BRACKET: DX 0.000159235 0.000159235 DU -281.476 689.158 DUDX -4.39912e+06 934249 7.37799e+06 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 16391.8474 25349.6935 6485.5446 2840.7676 -47.9117 22287.4047 0.0000 26159.1920 0.0000 99466.5382 0.0000 99466.5382 99466.5382 0.0000 LINE MINIMIZER BRACKET: DX 0.000131706 2.75296e-05 DU -293.076 11.6006 DUDX -4.39912e+06 -72303.4 934249 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 16392.0803 25348.2489 6487.6397 2841.0648 -47.9127 22286.1810 0.0000 26159.1693 0.0000 99466.4714 0.0000 99466.4714 99466.4714 0.0000 LINE MINIMIZER BRACKET: DX 2.75296e-06 2.47766e-05 DU -0.0667621 11.6674 DUDX -72303.4 23871.5 934249 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 16392.0192 25348.6059 6487.1052 2840.9895 -47.9124 22286.4810 0.0000 26159.1749 0.0000 99466.4632 0.0000 99466.4632 99466.4632 0.0000 LINE MINIMIZER BRACKET: DX 2.07015e-06 6.8281e-07 DU -0.0749552 0.00819318 DUDX -72303.4 -28.4538 23871.5 LINE MINIMIZER REDUCING GRADIENT FROM 4.45223e+06 TO 4452.23 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 16346.0827 25251.0427 6638.1336 2818.1302 -47.9866 22181.7102 0.0000 26158.1319 0.0000 99345.2447 0.0000 99345.2447 99345.2447 0.0000 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 16383.0259 25184.1914 7216.2485 2833.2311 -48.0609 22181.5134 0.0000 26157.0793 0.0000 99907.2286 0.0000 99907.2286 99907.2286 0.0000 LINE MINIMIZER BRACKET: DX 0.000133495 0.000133495 DU -121.219 561.984 DUDX -4.45223e+06 2.44184e+06 5.6739e+06 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 16353.2981 25283.5139 6501.6939 2820.3674 -47.9595 22208.0648 0.0000 26158.5135 0.0000 99277.4919 0.0000 99277.4919 99277.4919 0.0000 LINE MINIMIZER BRACKET: DX 8.48406e-05 4.86546e-05 DU -188.971 67.7528 DUDX -4.45223e+06 173780 2.44184e+06 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 16355.6775 25289.5422 6486.7281 2821.4698 -47.9548 22214.0539 0.0000 26158.5798 0.0000 99278.0966 0.0000 99278.0966 99278.0966 0.0000 LINE MINIMIZER BRACKET: DX 8.48406e-06 4.86546e-05 DU -0.604669 67.7528 DUDX -320017 173780 2.44184e+06 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 16354.1038 25285.6394 6496.0324 2820.7320 -47.9579 22210.1412 0.0000 26158.5370 0.0000 99277.2279 0.0000 99277.2279 99277.2279 0.0000 LINE MINIMIZER BRACKET: DX 5.47579e-06 3.00827e-06 DU -0.868687 0.264018 DUDX -320017 1258.12 173780 LINE MINIMIZER REDUCING GRADIENT FROM 6.63673e+06 TO 6636.73 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 16307.9067 25195.9797 6519.3413 2804.2403 -48.0348 22119.1982 0.0000 26156.6737 0.0000 99055.3052 0.0000 99055.3052 99055.3052 0.0000 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 16343.2513 25145.2034 6808.8131 2811.3753 -48.1060 22118.8148 0.0000 26154.8166 0.0000 99334.1684 0.0000 99334.1684 99334.1684 0.0000 LINE MINIMIZER BRACKET: DX 8.7971e-05 8.7971e-05 DU -221.923 278.863 DUDX -6.63673e+06 666356 5.47397e+06 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 16308.9288 25203.6230 6501.3111 2804.5923 -48.0270 22124.5106 0.0000 26156.8682 0.0000 99051.8070 0.0000 99051.8070 99051.8070 0.0000 LINE MINIMIZER BRACKET: DX 7.87802e-05 9.19087e-06 DU -225.421 3.49826 DUDX -6.63673e+06 92047.8 666356 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 16310.5120 25210.5101 6488.0951 2805.0939 -48.0203 22129.8445 0.0000 26157.0350 0.0000 99053.0703 0.0000 99053.0703 99053.0703 0.0000 LINE MINIMIZER BRACKET: DX 7.87802e-06 9.19087e-06 DU -1.2633 3.49826 DUDX -415850 92047.8 666356 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 16309.1688 25204.8558 6498.7437 2804.6696 -48.0258 22125.4296 0.0000 26156.8985 0.0000 99051.7403 0.0000 99051.7403 99051.7403 0.0000 LINE MINIMIZER BRACKET: DX 6.44153e-06 1.43649e-06 DU -1.33001 0.0667098 DUDX -415850 689.294 92047.8 LINE MINIMIZER REDUCING GRADIENT FROM 4.6182e+06 TO 4618.2 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 16249.5828 25117.5731 6576.3498 2773.3811 -48.0688 22018.4817 0.0000 26155.4055 0.0000 98842.7052 0.0000 98842.7052 98842.7052 0.0000 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 16259.3428 25058.8755 7105.2639 2769.4086 -48.1031 21975.3879 0.0000 26153.9316 0.0000 99274.1072 0.0000 99274.1072 99274.1072 0.0000 LINE MINIMIZER BRACKET: DX 0.000115542 0.000115542 DU -209.035 431.402 DUDX -4.6182e+06 998262 6.23673e+06 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 16255.1185 25131.0072 6529.1997 2776.9097 -48.0617 22032.8158 0.0000 26155.6695 0.0000 98832.6588 0.0000 98832.6588 98832.6588 0.0000 LINE MINIMIZER BRACKET: DX 9.50002e-05 2.05423e-05 DU -219.081 10.0464 DUDX -4.6182e+06 -19391.2 998262 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 16254.4664 25129.6234 6533.2435 2776.5174 -48.0624 22031.2919 0.0000 26155.6431 0.0000 98832.7232 0.0000 98832.7232 98832.7232 0.0000 LINE MINIMIZER BRACKET: DX 9.50002e-05 2.05423e-06 DU -219.081 0.0644518 DUDX -4.6182e+06 -19391.2 82102.2 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 16254.9923 25130.7422 6529.9605 2776.8341 -48.0618 22032.5232 0.0000 26155.6645 0.0000 98832.6550 0.0000 98832.6550 98832.6550 0.0000 LINE MINIMIZER BRACKET: DX 3.92325e-07 1.6619e-06 DU -0.00374575 0.0681976 DUDX -19391.2 -14.7373 82102.2 LINE MINIMIZER REDUCING GRADIENT FROM 5.45777e+06 TO 5457.77 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 16203.5299 25065.1450 6521.6599 2776.8853 -48.0529 21939.2443 0.0000 26154.2443 0.0000 98612.6558 0.0000 98612.6558 98612.6558 0.0000 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 16207.3748 25025.5808 6899.6437 2802.9785 -48.0402 21911.2093 0.0000 26152.8482 0.0000 98951.5951 0.0000 98951.5951 98951.5951 0.0000 LINE MINIMIZER BRACKET: DX 8.88725e-05 8.88725e-05 DU -219.999 338.939 DUDX -5.45777e+06 594822 6.93905e+06 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 16206.1765 25070.5284 6505.8812 2775.6998 -48.0540 21945.6142 0.0000 26154.3853 0.0000 98610.2314 0.0000 98610.2314 98610.2314 0.0000 LINE MINIMIZER BRACKET: DX 7.99853e-05 8.88725e-06 DU -222.424 2.4244 DUDX -5.45777e+06 -48274.7 594822 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 16205.8870 25069.9784 6507.2799 2775.8064 -48.0539 21944.9480 0.0000 26154.3713 0.0000 98610.2170 0.0000 98610.2170 98610.2170 0.0000 LINE MINIMIZER BRACKET: DX 8.88725e-07 7.99853e-06 DU -0.0144169 2.43882 DUDX -48274.7 15748.9 594822 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 16205.9578 25070.1136 6506.9317 2775.7799 -48.0539 21945.1114 0.0000 26154.3747 0.0000 98610.2153 0.0000 98610.2153 98610.2153 0.0000 LINE MINIMIZER BRACKET: DX 6.69832e-07 2.18894e-07 DU -0.0161655 0.0017486 DUDX -48274.7 -27.4242 15748.9 LINE MINIMIZER REDUCING GRADIENT FROM 4.24526e+06 TO 4245.26 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 16157.9148 24984.1282 6482.4622 2774.7332 -47.9958 21867.3146 0.0000 26153.4625 0.0000 98372.0196 0.0000 98372.0196 98372.0196 0.0000 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 16153.7731 24922.3182 6678.7459 2793.6374 -47.9335 21838.7715 0.0000 26152.5947 0.0000 98491.9074 0.0000 98491.9074 98491.9074 0.0000 LINE MINIMIZER BRACKET: DX 0.000105663 0.000105663 DU -238.196 119.888 DUDX -4.24526e+06 -496264 2.70022e+06 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 16154.4630 24973.1293 6499.0868 2776.3964 -47.9866 21859.7502 0.0000 26153.3275 0.0000 98368.1668 0.0000 98368.1668 98368.1668 0.0000 LINE MINIMIZER BRACKET: DX 1.60762e-05 8.9587e-05 DU -3.85284 123.741 DUDX -496264 15442.3 2.70022e+06 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 16154.7626 24974.2039 6497.1979 2776.2096 -47.9875 21860.4553 0.0000 26153.3410 0.0000 98368.1828 0.0000 98368.1828 98368.1828 0.0000 LINE MINIMIZER BRACKET: DX 1.60762e-06 8.9587e-05 DU -0.0160007 123.741 DUDX -35322.3 15442.3 2.70022e+06 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 16154.5530 24973.4554 6498.5072 2776.3392 -47.9869 21859.9634 0.0000 26153.3316 0.0000 98368.1630 0.0000 98368.1630 98368.1630 0.0000 LINE MINIMIZER BRACKET: DX 1.11884e-06 4.88777e-07 DU -0.0198156 0.00381492 DUDX -35322.3 17.7278 15442.3 LINE MINIMIZER REDUCING GRADIENT FROM 4.67285e+06 TO 4672.85 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 16107.4803 24910.2256 6475.7036 2777.8909 -47.9236 21762.4331 0.0000 26152.5636 0.0000 98138.3735 0.0000 98138.3735 98138.3735 0.0000 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 16097.4502 24866.8625 6653.0222 2794.8749 -47.8580 21707.0051 0.0000 26151.8400 0.0000 98223.1969 0.0000 98223.1969 98223.1969 0.0000 LINE MINIMIZER BRACKET: DX 8.86969e-05 8.86969e-05 DU -229.79 84.8235 DUDX -4.67285e+06 -705666 2.48373e+06 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 16102.2293 24899.3204 6498.6681 2780.2747 -47.9099 21747.1536 0.0000 26152.4062 0.0000 98132.1425 0.0000 98132.1425 98132.1425 0.0000 LINE MINIMIZER BRACKET: DX 1.88299e-05 6.9867e-05 DU -6.23099 91.0545 DUDX -705666 38347.3 2.48373e+06 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 16102.6792 24900.3703 6495.9768 2780.0055 -47.9112 21748.5965 0.0000 26152.4218 0.0000 98132.1388 0.0000 98132.1388 98132.1388 0.0000 LINE MINIMIZER BRACKET: DX 1.69469e-05 1.88299e-06 DU -6.23469 0.00369788 DUDX -705666 -34557.9 38347.3 LINE MINIMIZER REDUCING GRADIENT FROM 6.37248e+06 TO 6372.48 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 16053.7107 24846.2559 6416.3489 2770.7705 -47.8453 21683.2432 0.0000 26152.0436 0.0000 97874.5275 0.0000 97874.5275 97874.5275 0.0000 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 16039.5425 24809.0956 6484.7877 2772.6566 -47.7706 21653.4610 0.0000 26151.7088 0.0000 97863.4817 0.0000 97863.4817 97863.4817 0.0000 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 16061.5068 24787.7146 6721.9749 2788.9126 -47.6850 21660.5084 0.0000 26151.4181 0.0000 98124.3506 0.0000 98124.3506 98124.3506 0.0000 LINE MINIMIZER BRACKET: DX 6.29697e-05 6.29697e-05 DU -11.0458 260.869 DUDX -2.086e+06 1.80876e+06 6.64164e+06 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 16041.6057 24823.9666 6435.8000 2770.3129 -47.8058 21662.5733 0.0000 26151.8560 0.0000 97838.3087 0.0000 97838.3087 97838.3087 0.0000 LINE MINIMIZER BRACKET: DX 3.42683e-05 2.87014e-05 DU -36.2188 25.173 DUDX -2.086e+06 -23888.7 1.80876e+06 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 16041.0657 24822.3261 6439.3104 2770.4285 -47.8024 21661.3232 0.0000 26151.8408 0.0000 97838.4923 0.0000 97838.4923 97838.4923 0.0000 LINE MINIMIZER BRACKET: DX 3.42683e-05 2.87014e-06 DU -36.2188 0.183646 DUDX -2.086e+06 -23888.7 152055 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 16041.5280 24823.7416 6436.2598 2770.3271 -47.8054 21662.3990 0.0000 26151.8538 0.0000 97838.3039 0.0000 97838.3039 97838.3039 0.0000 LINE MINIMIZER BRACKET: DX 3.90126e-07 2.48001e-06 DU -0.00472703 0.188373 DUDX -23888.7 -37.7698 152055 LINE MINIMIZER REDUCING GRADIENT FROM 5.01069e+06 TO 5010.69 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 15991.7404 24777.9236 6410.1422 2773.9723 -47.7655 21605.3667 0.0000 26152.2732 0.0000 97663.6530 0.0000 97663.6530 97663.6530 0.0000 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 15971.5273 24743.1896 6735.2383 2804.0593 -47.7295 21596.9824 0.0000 26152.7629 0.0000 97956.0304 0.0000 97956.0304 97956.0304 0.0000 LINE MINIMIZER BRACKET: DX 7.68183e-05 7.68183e-05 DU -174.651 292.377 DUDX -5.01069e+06 646594 6.74518e+06 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 15995.8154 24782.3933 6396.8130 2772.3251 -47.7698 21609.3685 0.0000 26152.2232 0.0000 97661.1686 0.0000 97661.1686 97661.1686 0.0000 LINE MINIMIZER BRACKET: DX 6.83136e-05 8.50474e-06 DU -177.135 2.48437 DUDX -5.01069e+06 -60272.9 646594 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 15995.3917 24781.9402 6397.9401 2772.4746 -47.7693 21608.9418 0.0000 26152.2282 0.0000 97661.1471 0.0000 97661.1471 97661.1471 0.0000 LINE MINIMIZER BRACKET: DX 8.50474e-07 7.65427e-06 DU -0.0214397 2.50581 DUDX -60272.9 9806.7 646594 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 15995.4508 24782.0036 6397.7795 2772.4534 -47.7694 21609.0012 0.0000 26152.2275 0.0000 97661.1466 0.0000 97661.1466 97661.1466 0.0000 LINE MINIMIZER BRACKET: DX 7.3138e-07 1.19094e-07 DU -0.022 0.000560258 DUDX -60272.9 -16.0151 9806.7 LINE MINIMIZER REDUCING GRADIENT FROM 5.44458e+06 TO 5444.58 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 15950.1700 24720.5796 6362.6724 2768.0562 -47.7340 21544.4816 0.0000 26153.1462 0.0000 97451.3719 0.0000 97451.3719 97451.3719 0.0000 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 15942.5223 24677.1934 6617.9886 2801.0358 -47.7051 21525.7075 0.0000 26154.1408 0.0000 97670.8834 0.0000 97670.8834 97670.8834 0.0000 LINE MINIMIZER BRACKET: DX 7.16244e-05 7.16244e-05 DU -209.775 219.511 DUDX -5.44458e+06 -316517 6.83243e+06 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 15947.6830 24715.4641 6372.7108 2769.3551 -47.7308 21540.5132 0.0000 26153.2422 0.0000 97451.2376 0.0000 97451.2376 97451.2376 0.0000 LINE MINIMIZER BRACKET: DX 7.16244e-06 6.4462e-05 DU -0.134346 219.646 DUDX -316517 283023 6.83243e+06 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 15948.8023 24717.8404 6367.6425 2768.6986 -47.7323 21542.3171 0.0000 26153.1972 0.0000 97450.7657 0.0000 97450.7657 97450.7657 0.0000 LINE MINIMIZER BRACKET: DX 3.80381e-06 3.35863e-06 DU -0.606185 0.471839 DUDX -316517 -1114.25 283023 LINE MINIMIZER REDUCING GRADIENT FROM 7.25407e+06 TO 7254.07 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 15928.5323 24652.2190 6551.6372 2731.6601 -47.7052 21488.2301 0.0000 26154.5363 0.0000 97459.1098 0.0000 97459.1098 97459.1098 0.0000 LINE MINIMIZER BRACKET: DX 0 5.46996e-05 DU 0 8.34404 DUDX -7.25407e+06 -7.25407e+06 9.0983e+06 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 15933.8342 24684.2377 6363.2362 2745.2480 -47.7185 21508.4861 0.0000 26153.8456 0.0000 97341.1693 0.0000 97341.1693 97341.1693 0.0000 LINE MINIMIZER BRACKET: DX 2.67865e-05 2.79131e-05 DU -109.596 117.941 DUDX -7.25407e+06 -512872 9.0983e+06 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 15932.8304 24680.9171 6372.0170 2743.2326 -47.7171 21505.7635 0.0000 26153.9139 0.0000 97340.9576 0.0000 97340.9576 97340.9576 0.0000 LINE MINIMIZER BRACKET: DX 2.79131e-06 2.51218e-05 DU -0.211693 118.152 DUDX -512872 367320 9.0983e+06 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 15933.2337 24682.2897 6368.1284 2744.0539 -47.7177 21506.8732 0.0000 26153.8856 0.0000 97340.7469 0.0000 97340.7469 97340.7469 0.0000 LINE MINIMIZER BRACKET: DX 1.6345e-06 1.15681e-06 DU -0.42241 0.210716 DUDX -512872 -1916.74 367320 LINE MINIMIZER REDUCING GRADIENT FROM 4.59313e+06 TO 4593.13 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 15905.9245 24616.4191 6384.7639 2734.0133 -47.6849 21417.1709 0.0000 26154.9788 0.0000 97165.5857 0.0000 97165.5857 97165.5857 0.0000 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 15932.4043 24572.1529 6837.2493 2749.8187 -47.6550 21384.4369 0.0000 26156.1551 0.0000 97584.5622 0.0000 97584.5622 97584.5622 0.0000 LINE MINIMIZER BRACKET: DX 9.02286e-05 9.02286e-05 DU -175.161 418.977 DUDX -4.59313e+06 873787 9.23343e+06 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 15906.7010 24625.1757 6359.5372 2734.1314 -47.6898 21427.4497 0.0000 26154.8035 0.0000 97160.1088 0.0000 97160.1088 97160.1088 0.0000 LINE MINIMIZER BRACKET: DX 7.62254e-05 1.40032e-05 DU -180.638 5.47692 DUDX -4.59313e+06 -81692.9 873787 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 15906.5653 24624.2763 6361.6316 2734.0938 -47.6893 21426.3607 0.0000 26154.8209 0.0000 97160.0593 0.0000 97160.0593 97160.0593 0.0000 LINE MINIMIZER BRACKET: DX 1.40032e-06 1.26029e-05 DU -0.0494454 5.52637 DUDX -81692.9 11233.7 873787 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 15906.5810 24624.3846 6361.3739 2734.0980 -47.6893 21426.4914 0.0000 26154.8188 0.0000 97160.0584 0.0000 97160.0584 97160.0584 0.0000 LINE MINIMIZER BRACKET: DX 1.23133e-06 1.68989e-07 DU -0.0503945 0.000949073 DUDX -81692.9 -10.4777 11233.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.09806e+07 TO 10980.6 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 15902.3022 24566.9234 6386.2495 2757.5899 -47.6942 21363.7358 0.0000 26155.8001 0.0000 97084.9068 0.0000 97084.9068 97084.9068 0.0000 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 15923.3545 24513.2265 6683.0526 2783.9479 -47.7008 21332.5881 0.0000 26156.8082 0.0000 97345.2769 0.0000 97345.2769 97345.2769 0.0000 LINE MINIMIZER BRACKET: DX 3.9736e-05 3.9736e-05 DU -75.1516 260.37 DUDX -1.09806e+07 4.06537e+06 9.06564e+06 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 15900.9243 24586.5562 6322.3220 2747.2697 -47.6923 21381.6761 0.0000 26155.4622 0.0000 97046.5180 0.0000 97046.5180 97046.5180 0.0000 LINE MINIMIZER BRACKET: DX 2.61762e-05 1.35598e-05 DU -113.54 38.3888 DUDX -1.09806e+07 1.25555e+06 4.06537e+06 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 15901.0137 24590.8391 6313.5362 2745.0514 -47.6920 21386.0413 0.0000 26155.3893 0.0000 97044.1791 0.0000 97044.1791 97044.1791 0.0000 LINE MINIMIZER BRACKET: DX 2.32382e-05 2.93805e-06 DU -115.879 2.33898 DUDX -1.09806e+07 311616 1.25555e+06 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 15901.1821 24594.2264 6308.4169 2743.3509 -47.6917 21389.6137 0.0000 26155.3318 0.0000 97044.4302 0.0000 97044.4302 97044.4302 0.0000 LINE MINIMIZER BRACKET: DX 2.32382e-06 2.93805e-06 DU -0.251169 2.33898 DUDX -544223 311616 1.25555e+06 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 15901.0661 24592.0968 6311.4340 2744.4132 -47.6919 21387.3552 0.0000 26155.3679 0.0000 97044.0413 0.0000 97044.0413 97044.0413 0.0000 LINE MINIMIZER BRACKET: DX 1.46113e-06 8.62685e-07 DU -0.388895 0.137725 DUDX -544223 5393.44 311616 LINE MINIMIZER REDUCING GRADIENT FROM 7.28139e+06 TO 7281.39 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 15894.3754 24503.8366 6490.0393 2726.1259 -47.7231 21316.6499 0.0000 26156.9047 0.0000 97040.2085 0.0000 97040.2085 97040.2085 0.0000 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 15918.6998 24420.6117 7137.3784 2743.4761 -47.7566 21292.2053 0.0000 26158.4896 0.0000 97623.1042 0.0000 97623.1042 97623.1042 0.0000 LINE MINIMIZER BRACKET: DX 6.01729e-05 6.01729e-05 DU -3.83278 582.896 DUDX -7.28139e+06 5.77567e+06 1.26419e+07 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 15893.7211 24547.0909 6322.9543 2728.9839 -47.7073 21346.0123 0.0000 26156.1382 0.0000 96947.1933 0.0000 96947.1933 96947.1933 0.0000 LINE MINIMIZER BRACKET: DX 3.04146e-05 2.97583e-05 DU -96.848 93.0152 DUDX -7.28139e+06 249839 5.77567e+06 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 15894.0879 24551.5628 6313.8793 2729.8841 -47.7058 21349.6355 0.0000 26156.0606 0.0000 96947.4045 0.0000 96947.4045 96947.4045 0.0000 LINE MINIMIZER BRACKET: DX 3.04146e-06 2.97583e-05 DU -0.211175 93.0152 DUDX -391121 249839 5.77567e+06 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 15893.8549 24548.8397 6319.2109 2729.3211 -47.7067 21347.4163 0.0000 26156.1078 0.0000 96947.0440 0.0000 96947.0440 96947.0440 0.0000 LINE MINIMIZER BRACKET: DX 1.85145e-06 1.19002e-06 DU -0.360511 0.149336 DUDX -391121 775.656 249839 LINE MINIMIZER REDUCING GRADIENT FROM 5.44058e+06 TO 5440.58 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 15889.7077 24437.0615 6411.8254 2748.9720 -47.7128 21244.5983 0.0000 26157.2877 0.0000 96841.7397 0.0000 96841.7397 96841.7397 0.0000 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 15920.7124 24333.7155 6864.8835 2785.9156 -47.7219 21188.2241 0.0000 26158.5391 0.0000 97204.2684 0.0000 97204.2684 97204.2684 0.0000 LINE MINIMIZER BRACKET: DX 8.18215e-05 8.18215e-05 DU -105.304 362.529 DUDX -5.44058e+06 2.04843e+06 6.48015e+06 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 15887.1681 24470.6781 6334.0880 2740.2861 -47.7107 21271.2678 0.0000 26156.9179 0.0000 96812.6953 0.0000 96812.6953 96812.6953 0.0000 LINE MINIMIZER BRACKET: DX 5.66965e-05 2.51251e-05 DU -134.349 29.0444 DUDX -5.44058e+06 216201 2.04843e+06 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 15887.0579 24478.3632 6321.7565 2738.5651 -47.7102 21277.8876 0.0000 26156.8353 0.0000 96812.7554 0.0000 96812.7554 96812.7554 0.0000 LINE MINIMIZER BRACKET: DX 5.66965e-06 2.51251e-05 DU -0.0600041 29.0444 DUDX -240455 216201 2.04843e+06 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 15887.0942 24474.3371 6327.9529 2739.4532 -47.7104 21274.3956 0.0000 26156.8785 0.0000 96812.4011 0.0000 96812.4011 96812.4011 0.0000 LINE MINIMIZER BRACKET: DX 2.96712e-06 2.70253e-06 DU -0.354225 0.294221 DUDX -240455 828.582 216201 LINE MINIMIZER REDUCING GRADIENT FROM 9.08266e+06 TO 9082.66 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 15894.5133 24345.0397 6426.9171 2735.1698 -47.7152 21176.4804 0.0000 26158.3889 0.0000 96688.7941 0.0000 96688.7941 96688.7941 0.0000 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 15941.0214 24228.4308 6745.3356 2761.1344 -47.7238 21123.0527 0.0000 26159.9644 0.0000 96911.2155 0.0000 96911.2155 96911.2155 0.0000 LINE MINIMIZER BRACKET: DX 5.51303e-05 5.51303e-05 DU -123.607 222.421 DUDX -9.08266e+06 1.74836e+06 6.2616e+06 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 15889.5376 24372.5544 6375.9874 2732.1286 -47.7138 21194.1857 0.0000 26158.0530 0.0000 96674.7329 0.0000 96674.7329 96674.7329 0.0000 LINE MINIMIZER BRACKET: DX 4.3053e-05 1.20773e-05 DU -137.668 14.0612 DUDX -9.08266e+06 537020 1.74836e+06 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 15888.2176 24382.5057 6360.1512 2731.3991 -47.7134 21201.0090 0.0000 26157.9339 0.0000 96673.5030 0.0000 96673.5030 96673.5030 0.0000 LINE MINIMIZER BRACKET: DX 3.87477e-05 4.3053e-06 DU -138.898 1.22983 DUDX -9.08266e+06 24798.6 537020 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 15887.2336 24391.5201 6347.2025 2730.9345 -47.7130 21207.3788 0.0000 26157.8272 0.0000 96674.3837 0.0000 96674.3837 96674.3837 0.0000 LINE MINIMIZER BRACKET: DX 3.87477e-06 4.3053e-06 DU -0.880682 1.22983 DUDX -487663 24798.6 537020 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 15888.1105 24383.4047 6358.7976 2731.3441 -47.7133 21201.6362 0.0000 26157.9231 0.0000 96673.5029 0.0000 96673.5029 96673.5029 0.0000 LINE MINIMIZER BRACKET: DX 3.48729e-06 3.87477e-07 DU -0.880845 0.000163338 DUDX -487663 -24229.6 24798.6 LINE MINIMIZER REDUCING GRADIENT FROM 7.97858e+06 TO 7978.58 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 15900.5307 24264.1884 6376.7411 2760.9156 -47.7170 21120.0143 0.0000 26159.2020 0.0000 96533.8752 0.0000 96533.8752 96533.8752 0.0000 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 15958.1356 24159.1887 6756.5778 2805.4185 -47.7260 21089.6696 0.0000 26160.5034 0.0000 96881.7676 0.0000 96881.7676 96881.7676 0.0000 LINE MINIMIZER BRACKET: DX 6.28314e-05 6.28314e-05 DU -139.628 347.892 DUDX -7.97858e+06 2.80136e+06 7.38587e+06 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 15892.5859 24296.2042 6317.8491 2750.3424 -47.7154 21137.6799 0.0000 26158.8430 0.0000 96505.7888 0.0000 96505.7888 96505.7888 0.0000 LINE MINIMIZER BRACKET: DX 4.53128e-05 1.75186e-05 DU -167.714 28.0863 DUDX -7.97858e+06 299952 2.80136e+06 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 15891.0988 24304.6488 6308.5697 2747.8567 -47.7151 21142.8922 0.0000 26158.7503 0.0000 96506.1013 0.0000 96506.1013 96506.1013 0.0000 LINE MINIMIZER BRACKET: DX 4.53128e-06 1.75186e-05 DU -0.312494 28.0863 DUDX -443671 299952 2.80136e+06 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 15891.9532 24299.6294 6313.7523 2749.3180 -47.7153 21139.7670 0.0000 26158.8053 0.0000 96505.5099 0.0000 96505.5099 96505.5099 0.0000 LINE MINIMIZER BRACKET: DX 2.68917e-06 1.84211e-06 DU -0.591394 0.2789 DUDX -443671 1831.81 299952 LINE MINIMIZER REDUCING GRADIENT FROM 8.91611e+06 TO 8916.11 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 15928.6257 24169.9903 6319.6732 2745.7126 -47.7028 21049.4180 0.0000 26160.0229 0.0000 96325.7400 0.0000 96325.7400 96325.7400 0.0000 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 16007.2029 24054.6604 6606.1030 2756.8252 -47.6966 21019.8667 0.0000 26161.2799 0.0000 96558.2416 0.0000 96558.2416 96558.2416 0.0000 LINE MINIMIZER BRACKET: DX 5.51352e-05 5.51352e-05 DU -179.77 232.502 DUDX -8.91611e+06 1.20873e+06 6.82195e+06 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 15921.2297 24186.7716 6296.9910 2745.1579 -47.7042 21058.1255 0.0000 26159.8560 0.0000 96320.4275 0.0000 96320.4275 96320.4275 0.0000 LINE MINIMIZER BRACKET: DX 4.76795e-05 7.45576e-06 DU -185.082 5.31246 DUDX -8.91611e+06 202021 1.20873e+06 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 15916.9008 24197.6374 6285.2923 2744.9499 -47.7051 21064.2710 0.0000 26159.7497 0.0000 96321.0960 0.0000 96321.0960 96321.0960 0.0000 LINE MINIMIZER BRACKET: DX 4.76795e-06 7.45576e-06 DU -0.668473 5.31246 DUDX -488845 202021 1.20873e+06 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 15919.9195 24189.9681 6293.2990 2745.0842 -47.7045 21059.8927 0.0000 26159.8246 0.0000 96320.2835 0.0000 96320.2835 96320.2835 0.0000 LINE MINIMIZER BRACKET: DX 3.36064e-06 1.40731e-06 DU -0.812488 0.144015 DUDX -488845 2089.43 202021 LINE MINIMIZER REDUCING GRADIENT FROM 5.21866e+06 TO 5218.66 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 15917.3899 24067.2119 6326.9425 2725.9504 -47.6752 20949.7037 0.0000 26161.3435 0.0000 96100.8666 0.0000 96100.8666 96100.8666 0.0000 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 15946.6288 23956.6381 6627.5045 2724.2529 -47.6515 20884.1482 0.0000 26162.9165 0.0000 96254.4374 0.0000 96254.4374 96254.4374 0.0000 LINE MINIMIZER BRACKET: DX 8.98908e-05 8.98908e-05 DU -219.417 153.571 DUDX -5.21866e+06 -146823 3.39055e+06 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 15918.8363 24055.5814 6346.9391 2725.0823 -47.6725 20941.1140 0.0000 26161.4984 0.0000 96101.3790 0.0000 96101.3790 96101.3790 0.0000 LINE MINIMIZER BRACKET: DX 8.98908e-05 8.98908e-06 DU -219.417 0.512411 DUDX -5.21866e+06 -146823 258421 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 15917.8741 24063.0089 6333.8459 2725.6182 -47.6742 20946.5586 0.0000 26161.3993 0.0000 96100.6307 0.0000 96100.6307 96100.6307 0.0000 LINE MINIMIZER BRACKET: DX 3.23756e-06 5.75151e-06 DU -0.235852 0.748262 DUDX -146823 803.773 258421 LINE MINIMIZER REDUCING GRADIENT FROM 7.04687e+06 TO 7046.87 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 15934.9980 23940.1817 6312.5353 2704.0924 -47.6354 20836.5890 0.0000 26163.0194 0.0000 95843.7804 0.0000 95843.7804 95843.7804 0.0000 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 15983.6997 23830.6658 6507.6272 2700.9639 -47.6041 20776.1159 0.0000 26164.7195 0.0000 95916.1880 0.0000 95916.1880 95916.1880 0.0000 LINE MINIMIZER BRACKET: DX 6.45201e-05 6.45201e-05 DU -256.85 72.4076 DUDX -7.04687e+06 -1.36479e+06 3.56813e+06 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 15945.1051 23908.7833 6345.7733 2701.3836 -47.6259 20814.9360 0.0000 26163.4780 0.0000 95831.8334 0.0000 95831.8334 95831.8334 0.0000 LINE MINIMIZER BRACKET: DX 1.77031e-05 4.68171e-05 DU -11.9471 84.3546 DUDX -1.36479e+06 12000.6 3.56813e+06 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 15943.9858 23911.8776 6341.7401 2701.5922 -47.6268 20816.9325 0.0000 26163.4319 0.0000 95831.9333 0.0000 95831.9333 95831.9333 0.0000 LINE MINIMIZER BRACKET: DX 1.77031e-06 4.68171e-05 DU -0.0999394 84.3546 DUDX -124886 12000.6 3.56813e+06 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 15944.9921 23909.0923 6345.3630 2701.4038 -47.6260 20815.1339 0.0000 26163.4734 0.0000 95831.8325 0.0000 95831.8325 95831.8325 0.0000 LINE MINIMIZER BRACKET: DX 1.59328e-06 1.77031e-07 DU -0.10084 0.000900389 DUDX -124886 -1680.81 12000.6 LINE MINIMIZER REDUCING GRADIENT FROM 5.74362e+06 TO 5743.62 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 15963.5603 23809.9235 6294.1734 2711.7067 -47.5801 20681.1446 0.0000 26165.0790 0.0000 95578.0074 0.0000 95578.0074 95578.0074 0.0000 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 16019.6459 23719.4970 6540.9275 2741.5040 -47.5463 20589.5951 0.0000 26166.7434 0.0000 95730.3666 0.0000 95730.3666 95730.3666 0.0000 LINE MINIMIZER BRACKET: DX 7.90225e-05 7.90225e-05 DU -253.825 152.359 DUDX -5.74362e+06 -443469 3.81376e+06 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 15967.4628 23800.4641 6307.0399 2714.0057 -47.5761 20670.0594 0.0000 26165.2429 0.0000 95576.6986 0.0000 95576.6986 95576.6986 0.0000 LINE MINIMIZER BRACKET: DX 7.90225e-06 7.11203e-05 DU -1.30876 153.668 DUDX -443469 108991 3.81376e+06 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 15966.6584 23802.3347 6304.2275 2713.5327 -47.5769 20672.2255 0.0000 26165.2103 0.0000 95576.6123 0.0000 95576.6123 95576.6123 0.0000 LINE MINIMIZER BRACKET: DX 6.33407e-06 1.56819e-06 DU -1.39505 0.0862984 DUDX -443469 921.477 108991 LINE MINIMIZER REDUCING GRADIENT FROM 6.11382e+06 TO 6113.82 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 15971.2127 23711.2146 6242.7446 2706.7029 -47.5517 20536.1186 0.0000 26167.0131 0.0000 95287.4548 0.0000 95287.4548 95287.4548 0.0000 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 16011.7599 23634.4298 6382.7719 2716.1727 -47.5358 20446.1802 0.0000 26168.8863 0.0000 95312.6651 0.0000 95312.6651 95312.6651 0.0000 LINE MINIMIZER BRACKET: DX 7.52879e-05 7.52879e-05 DU -289.158 25.2103 DUDX -6.11382e+06 -1.76465e+06 2.42691e+06 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 15983.7420 23677.1859 6277.0690 2708.7183 -47.5439 20492.5917 0.0000 26167.7917 0.0000 95259.5547 0.0000 95259.5547 95259.5547 0.0000 LINE MINIMIZER BRACKET: DX 3.16401e-05 4.36478e-05 DU -27.9001 53.1104 DUDX -1.76465e+06 1776.86 2.42691e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.59386e+06 TO 6593.86 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 15978.5564 23579.8614 6276.3793 2693.8360 -47.5524 20357.7341 0.0000 26169.6838 0.0000 95008.4984 0.0000 95008.4984 95008.4984 0.0000 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 16004.8491 23497.9630 6509.9965 2697.7814 -47.5617 20271.0807 0.0000 26171.6715 0.0000 95105.7804 0.0000 95105.7804 95105.7804 0.0000 LINE MINIMIZER BRACKET: DX 7.28925e-05 7.28925e-05 DU -251.056 97.282 DUDX -6.59386e+06 -599330 2.83374e+06 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 15980.5205 23566.0760 6302.4121 2693.3305 -47.5539 20341.1147 0.0000 26169.9856 0.0000 95005.8857 0.0000 95005.8857 95005.8857 0.0000 LINE MINIMIZER BRACKET: DX 1.12948e-05 6.15977e-05 DU -2.6128 99.8948 DUDX -599330 123673 2.83374e+06 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 15980.1238 23568.4503 6297.4946 2693.3857 -47.5536 20343.9266 0.0000 26169.9329 0.0000 95005.7603 0.0000 95005.7603 95005.7603 0.0000 LINE MINIMIZER BRACKET: DX 9.32739e-06 1.96741e-06 DU -2.73814 0.125347 DUDX -599330 3346 123673 LINE MINIMIZER REDUCING GRADIENT FROM 7.59698e+06 TO 7596.98 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 15963.0946 23471.1030 6235.6492 2693.8196 -47.6059 20210.4925 0.0000 26172.2509 0.0000 94698.8040 0.0000 94698.8040 94698.8040 0.0000 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 15982.6811 23393.9711 6424.4689 2706.9917 -47.6439 20129.1942 0.0000 26174.6367 0.0000 94764.2999 0.0000 94764.2999 94764.2999 0.0000 LINE MINIMIZER BRACKET: DX 6.68579e-05 6.68579e-05 DU -306.956 65.496 DUDX -7.59698e+06 -1.87347e+06 4.00361e+06 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 15965.3809 23443.5695 6268.7297 2696.6501 -47.6198 20177.8336 0.0000 26173.0276 0.0000 94677.5716 0.0000 94677.5716 94677.5716 0.0000 LINE MINIMIZER BRACKET: DX 2.19509e-05 4.4907e-05 DU -21.2324 86.7284 DUDX -1.87347e+06 -50640.4 4.00361e+06 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 15966.3416 23438.2049 6278.8358 2697.3981 -47.6225 20171.8560 0.0000 26173.1874 0.0000 94678.2014 0.0000 94678.2014 94678.2014 0.0000 LINE MINIMIZER BRACKET: DX 2.19509e-05 4.4907e-06 DU -21.2324 0.629778 DUDX -1.87347e+06 -50640.4 331784 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 15965.4987 23442.8526 6270.0038 2696.7459 -47.6202 20177.0268 0.0000 26173.0487 0.0000 94677.5564 0.0000 94677.5564 94677.5564 0.0000 LINE MINIMIZER BRACKET: DX 5.95687e-07 3.89501e-06 DU -0.0151656 0.644944 DUDX -50640.4 -145.23 331784 LINE MINIMIZER REDUCING GRADIENT FROM 7.40962e+06 TO 7409.62 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 15943.5968 23335.3060 6259.2383 2700.3525 -47.6323 20086.2140 0.0000 26175.7420 0.0000 94452.8173 0.0000 94452.8173 94452.8173 0.0000 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 15967.7550 23247.6140 6615.7375 2723.6053 -47.6433 20054.6428 0.0000 26178.5176 0.0000 94740.2290 0.0000 94740.2290 94740.2290 0.0000 LINE MINIMIZER BRACKET: DX 7.36666e-05 7.36666e-05 DU -224.739 287.412 DUDX -7.40962e+06 897886 6.45336e+06 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 15943.8021 23346.5739 6238.0875 2698.8060 -47.6309 20093.6634 0.0000 26175.4314 0.0000 94448.7335 0.0000 94448.7335 94448.7335 0.0000 LINE MINIMIZER BRACKET: DX 6.5291e-05 8.37555e-06 DU -228.823 4.08378 DUDX -7.40962e+06 69819.9 897886 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 15944.3729 23355.5324 6225.2161 2697.7891 -47.6299 20099.9940 0.0000 26175.1902 0.0000 94450.4647 0.0000 94450.4647 94450.4647 0.0000 LINE MINIMIZER BRACKET: DX 6.5291e-06 8.37555e-06 DU -1.73121 4.08378 DUDX -603729 69819.9 897886 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 15943.8449 23347.5004 6236.5947 2698.6922 -47.6308 20094.3019 0.0000 26175.4062 0.0000 94448.7095 0.0000 94448.7095 94448.7095 0.0000 LINE MINIMIZER BRACKET: DX 5.84866e-06 6.80445e-07 DU -1.75526 0.0240506 DUDX -603729 649.59 69819.9 LINE MINIMIZER REDUCING GRADIENT FROM 7.8192e+06 TO 7819.2 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 15913.0120 23225.4127 6253.9865 2700.2478 -47.6908 19957.9261 0.0000 26178.8901 0.0000 94181.7843 0.0000 94181.7843 94181.7843 0.0000 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 15942.8902 23129.4326 6561.8112 2721.5427 -47.7465 19887.5420 0.0000 26182.4595 0.0000 94377.9316 0.0000 94377.9316 94377.9316 0.0000 LINE MINIMIZER BRACKET: DX 7.49389e-05 7.49389e-05 DU -266.925 196.147 DUDX -7.8192e+06 -33009.8 5.0165e+06 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 15913.2489 23214.5860 6274.8412 2701.6478 -47.6966 19947.8733 0.0000 26179.2435 0.0000 94183.7442 0.0000 94183.7442 94183.7442 0.0000 LINE MINIMIZER BRACKET: DX 7.49389e-05 7.49389e-06 DU -266.925 1.95987 DUDX -7.8192e+06 -33009.8 551855 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 15913.0084 23224.3182 6255.9508 2700.3794 -47.6914 19956.8912 0.0000 26178.9254 0.0000 94181.7819 0.0000 94181.7819 94181.7819 0.0000 LINE MINIMIZER BRACKET: DX 7.49389e-07 6.7445e-06 DU -0.00234973 1.96222 DUDX -33009.8 26631.8 551855 LINE MINIMIZER REDUCING GRADIENT FROM 6.80289e+06 TO 6802.89 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 15875.0612 23103.3287 6191.4446 2704.3257 -47.7577 19813.8713 0.0000 26182.7543 0.0000 93823.0281 0.0000 93823.0281 93823.0281 0.0000 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 15908.9278 23016.4961 6376.0053 2722.5052 -47.8171 19754.7653 0.0000 26186.6760 0.0000 93917.5586 0.0000 93917.5586 93917.5586 0.0000 LINE MINIMIZER BRACKET: DX 9.2208e-05 9.2208e-05 DU -358.754 94.5305 DUDX -6.80289e+06 -1.23071e+06 3.11904e+06 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 15877.0998 23076.1494 6222.3343 2708.0298 -47.7746 19788.8316 0.0000 26183.8156 0.0000 93808.4860 0.0000 93808.4860 93808.4860 0.0000 LINE MINIMIZER BRACKET: DX 2.51522e-05 6.70558e-05 DU -14.5422 109.073 DUDX -1.23071e+06 58568.6 3.11904e+06 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 15876.6546 23078.7515 6218.4896 2707.6143 -47.7729 19791.0492 0.0000 26183.7092 0.0000 93808.4953 0.0000 93808.4953 93808.4953 0.0000 LINE MINIMIZER BRACKET: DX 2.51522e-06 6.70558e-05 DU -0.00935534 109.073 DUDX -66191.5 58568.6 3.11904e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.62004e+06 TO 6620.04 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 15824.8074 23001.2339 6169.5532 2713.0826 -47.8624 19548.2628 0.0000 26187.7384 0.0000 93396.8158 0.0000 93396.8158 93396.8158 0.0000 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 15837.1359 22958.8421 6362.5749 2738.8984 -47.9478 19377.8228 0.0000 26191.8580 0.0000 93419.1843 0.0000 93419.1843 93419.1843 0.0000 LINE MINIMIZER BRACKET: DX 9.8471e-05 9.8471e-05 DU -411.68 22.3685 DUDX -6.62004e+06 -1.95387e+06 2.3782e+06 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 15822.2236 22977.8953 6227.0356 2722.1142 -47.9011 19463.0884 0.0000 26189.5739 0.0000 93354.0299 0.0000 93354.0299 93354.0299 0.0000 LINE MINIMIZER BRACKET: DX 4.41075e-05 5.43635e-05 DU -42.7858 65.1544 DUDX -1.95387e+06 8617.37 2.3782e+06 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 15821.8960 22979.9118 6219.1344 2721.0263 -47.8973 19470.9606 0.0000 26189.3896 0.0000 93354.4215 0.0000 93354.4215 93354.4215 0.0000 LINE MINIMIZER BRACKET: DX 4.41075e-06 5.43635e-05 DU -0.391532 65.1544 DUDX -186197 8617.37 2.3782e+06 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 15822.1850 22978.0938 6226.2242 2722.0036 -47.9007 19463.8692 0.0000 26189.5555 0.0000 93354.0304 0.0000 93354.0304 93354.0304 0.0000 LINE MINIMIZER BRACKET: DX 4.41075e-07 5.43635e-05 DU -0.000506485 65.1544 DUDX -10849 8617.37 2.3782e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.49303e+06 TO 5493.03 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 15790.4219 22921.9059 6200.4236 2721.5240 -47.9869 19215.0958 0.0000 26193.7083 0.0000 92995.0926 0.0000 92995.0926 92995.0926 0.0000 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 15823.6007 22895.6142 6576.5456 2758.0894 -48.0690 19054.7468 0.0000 26197.9187 0.0000 93258.4465 0.0000 93258.4465 93258.4465 0.0000 LINE MINIMIZER BRACKET: DX 0.000113844 0.000113844 DU -358.938 263.354 DUDX -5.49303e+06 -732242 5.84635e+06 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 15790.9369 22917.2104 6220.0726 2723.6336 -47.9970 19191.4110 0.0000 26194.2116 0.0000 92989.4792 0.0000 92989.4792 92989.4792 0.0000 LINE MINIMIZER BRACKET: DX 1.36859e-05 0.000100158 DU -5.61334 268.967 DUDX -732242 -83305.5 5.84635e+06 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 15791.9097 22914.0473 6238.1851 2725.5244 -48.0043 19174.8623 0.0000 26194.5805 0.0000 92991.1051 0.0000 92991.1051 92991.1051 0.0000 LINE MINIMIZER BRACKET: DX 1.36859e-05 1.00158e-05 DU -5.61334 1.62586 DUDX -732242 -83305.5 410843 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 15791.0663 22916.6578 6222.9161 2723.9332 -47.9982 19188.5584 0.0000 26194.2741 0.0000 92989.4078 0.0000 92989.4078 92989.4078 0.0000 LINE MINIMIZER BRACKET: DX 1.69841e-06 8.31743e-06 DU -0.0714554 1.69731 DUDX -83305.5 -714.57 410843 LINE MINIMIZER REDUCING GRADIENT FROM 6.76569e+06 TO 6765.69 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 15764.6770 22848.6577 6259.9359 2701.8727 -48.0644 18975.3030 0.0000 26198.4051 0.0000 92700.7870 0.0000 92700.7870 92700.7870 0.0000 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 15797.7751 22807.7359 6671.2691 2709.7386 -48.1228 18834.9093 0.0000 26202.5665 0.0000 92975.8717 0.0000 92975.8717 92975.8717 0.0000 LINE MINIMIZER BRACKET: DX 9.04782e-05 9.04782e-05 DU -288.621 275.085 DUDX -6.76569e+06 566618 4.79422e+06 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 15764.6494 22854.3017 6233.7803 2702.8021 -48.0582 18993.3496 0.0000 26197.9903 0.0000 92698.8151 0.0000 92698.8151 92698.8151 0.0000 LINE MINIMIZER BRACKET: DX 8.14304e-05 9.04782e-06 DU -290.593 1.97184 DUDX -6.76569e+06 -139538 566618 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 15764.6081 22853.1798 6238.5299 2702.5942 -48.0594 18989.7704 0.0000 26198.0712 0.0000 92698.6942 0.0000 92698.6942 92698.6942 0.0000 LINE MINIMIZER BRACKET: DX 1.76589e-06 7.28193e-06 DU -0.120904 2.09274 DUDX -139538 2350.01 566618 LINE MINIMIZER REDUCING GRADIENT FROM 7.95301e+06 TO 7953.01 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 15731.8640 22802.2553 6165.1327 2716.3820 -48.1339 18803.5228 0.0000 26202.0667 0.0000 92373.0896 0.0000 92373.0896 92373.0896 0.0000 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 15767.2192 22780.1773 6458.8730 2758.3285 -48.2026 18683.4685 0.0000 26206.0246 0.0000 92605.8885 0.0000 92605.8885 92605.8885 0.0000 LINE MINIMIZER BRACKET: DX 7.62425e-05 7.62425e-05 DU -325.605 232.799 DUDX -7.95301e+06 -731884 6.79237e+06 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 15732.3034 22798.7656 6177.2337 2719.2292 -48.1411 18788.5025 0.0000 26202.4645 0.0000 92370.3578 0.0000 92370.3578 92370.3578 0.0000 LINE MINIMIZER BRACKET: DX 7.62425e-06 6.86182e-05 DU -2.73172 235.531 DUDX -731884 16818.2 6.79237e+06 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 15732.2287 22799.1017 6175.8527 2718.9315 -48.1404 18789.9748 0.0000 26202.4248 0.0000 92370.3737 0.0000 92370.3737 92370.3737 0.0000 LINE MINIMIZER BRACKET: DX 7.62425e-07 6.86182e-05 DU -0.0159086 235.531 DUDX -58452.6 16818.2 6.79237e+06 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 15732.2861 22798.8404 6176.9223 2719.1625 -48.1409 18788.8304 0.0000 26202.4556 0.0000 92370.3564 0.0000 92370.3564 92370.3564 0.0000 LINE MINIMIZER BRACKET: DX 5.92292e-07 1.70133e-07 DU -0.0173528 0.00144417 DUDX -58452.6 14.3654 16818.2 LINE MINIMIZER REDUCING GRADIENT FROM 7.08053e+06 TO 7080.53 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 15713.7746 22749.2024 6227.5373 2731.8320 -48.2642 18589.6147 0.0000 26206.3526 0.0000 92170.0494 0.0000 92170.0494 92170.0494 0.0000 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 15766.1636 22727.0179 6844.8066 2773.4489 -48.3788 18461.5794 0.0000 26210.1573 0.0000 92734.7949 0.0000 92734.7949 92734.7949 0.0000 LINE MINIMIZER BRACKET: DX 8.49647e-05 8.49647e-05 DU -200.307 564.746 DUDX -7.08053e+06 2.54295e+06 9.82366e+06 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 15711.8350 22759.4688 6153.3388 2726.1653 -48.2331 18634.5931 0.0000 26205.3502 0.0000 92142.5180 0.0000 92142.5180 92142.5180 0.0000 LINE MINIMIZER BRACKET: DX 6.29198e-05 2.20449e-05 DU -227.838 27.5314 DUDX -7.08053e+06 -53661.7 2.54295e+06 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 15711.8152 22758.3613 6158.7702 2726.6435 -48.2362 18629.8821 0.0000 26205.4507 0.0000 92142.6867 0.0000 92142.6867 92142.6867 0.0000 LINE MINIMIZER BRACKET: DX 6.29198e-05 2.20449e-06 DU -227.838 0.168675 DUDX -7.08053e+06 -53661.7 206788 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 15711.8270 22759.2391 6154.4220 2726.2623 -48.2337 18633.6182 0.0000 26205.3709 0.0000 92142.5058 0.0000 92142.5058 92142.5058 0.0000 LINE MINIMIZER BRACKET: DX 4.54372e-07 1.75012e-06 DU -0.0122083 0.180883 DUDX -53661.7 -17.7435 206788 LINE MINIMIZER REDUCING GRADIENT FROM 5.90336e+06 TO 5903.36 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 15665.2491 22680.5645 6115.5196 2742.9459 -48.3209 18432.0668 0.0000 26208.1818 0.0000 91796.2069 0.0000 91796.2069 91796.2069 0.0000 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 15681.8063 22637.3845 6383.2749 2802.3817 -48.4015 18312.4360 0.0000 26210.9726 0.0000 91979.8546 0.0000 91979.8546 91979.8546 0.0000 LINE MINIMIZER BRACKET: DX 0.000102435 0.000102435 DU -346.299 183.648 DUDX -5.90336e+06 -791556 4.03463e+06 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 15663.7012 22671.6596 6136.9634 2749.6118 -48.3337 18408.2254 0.0000 26208.6104 0.0000 91790.4382 0.0000 91790.4382 91790.4382 0.0000 LINE MINIMIZER BRACKET: DX 1.56872e-05 8.6748e-05 DU -5.76872 189.416 DUDX -791556 54784.4 4.03463e+06 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 15663.7895 22672.5130 6134.4609 2748.8967 -48.3324 18410.5229 0.0000 26208.5676 0.0000 91790.4183 0.0000 91790.4183 91790.4183 0.0000 LINE MINIMIZER BRACKET: DX 1.41185e-05 1.56872e-06 DU -5.78868 0.01996 DUDX -791556 -29372.1 54784.4 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 15663.7570 22672.2144 6135.3250 2749.1450 -48.3328 18409.7192 0.0000 26208.5826 0.0000 91790.4103 0.0000 91790.4103 91790.4103 0.0000 LINE MINIMIZER BRACKET: DX 5.47282e-07 1.02144e-06 DU -0.00798588 0.0279458 DUDX -29372.1 7.44973 54784.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.11627e+07 TO 11162.7 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 15647.6254 22574.3165 6319.2127 2716.9791 -48.4041 18253.3212 0.0000 26211.3702 0.0000 91674.4210 0.0000 91674.4210 91674.4210 0.0000 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 15686.0687 22504.1963 6680.1137 2738.9833 -48.4694 18177.7156 0.0000 26214.1060 0.0000 91952.7143 0.0000 91952.7143 91952.7143 0.0000 LINE MINIMIZER BRACKET: DX 6.4626e-05 6.4626e-05 DU -115.989 278.293 DUDX -1.11627e+07 2.51551e+06 6.23299e+06 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 15646.7268 22600.9003 6219.8632 2716.6720 -48.3839 18290.9575 0.0000 26210.5619 0.0000 91637.2978 0.0000 91637.2978 91637.2978 0.0000 LINE MINIMIZER BRACKET: DX 4.57679e-05 1.8858e-05 DU -153.112 37.1232 DUDX -1.11627e+07 1.33868e+06 2.51551e+06 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 15647.4944 22610.6420 6187.1250 2717.7358 -48.3768 18305.5738 0.0000 26210.2808 0.0000 91630.4750 0.0000 91630.4750 91630.4750 0.0000 LINE MINIMIZER BRACKET: DX 3.92279e-05 6.54006e-06 DU -159.935 6.82281 DUDX -1.11627e+07 712483 1.33868e+06 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 15648.2212 22616.5935 6168.5742 2718.7740 -48.3725 18314.7223 0.0000 26210.1118 0.0000 91628.6244 0.0000 91628.6244 91628.6244 0.0000 LINE MINIMIZER BRACKET: DX 3.53051e-05 3.92279e-06 DU -161.786 1.85054 DUDX -1.11627e+07 211593 712483 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 15649.0461 22622.0108 6152.9789 2720.0122 -48.3686 18323.1991 0.0000 26209.9595 0.0000 91628.8380 0.0000 91628.8380 91628.8380 0.0000 LINE MINIMIZER BRACKET: DX 3.53051e-06 3.92279e-06 DU -0.213585 1.85054 DUDX -352956 211593 712483 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 15648.5227 22618.6934 6162.3650 2719.2190 -48.3710 18317.9910 0.0000 26210.0526 0.0000 91628.4728 0.0000 91628.4728 91628.4728 0.0000 LINE MINIMIZER BRACKET: DX 2.15774e-06 1.37276e-06 DU -0.365255 0.151671 DUDX -352956 6472.47 211593 LINE MINIMIZER REDUCING GRADIENT FROM 8.39769e+06 TO 8397.69 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 15604.3655 22522.8137 6120.9361 2741.7473 -48.4316 18168.3638 0.0000 26212.0272 0.0000 91321.8220 0.0000 91321.8220 91321.8220 0.0000 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 15625.9022 22460.1778 6381.4467 2771.6068 -48.4885 18091.2195 0.0000 26213.9487 0.0000 91495.8133 0.0000 91495.8133 91495.8133 0.0000 LINE MINIMIZER BRACKET: DX 8.2051e-05 8.2051e-05 DU -306.651 173.991 DUDX -8.39769e+06 -394272 4.4543e+06 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 15603.5117 22514.9875 6136.9427 2744.3060 -48.4374 18157.2844 0.0000 26212.2218 0.0000 91320.8166 0.0000 91320.8166 91320.8166 0.0000 LINE MINIMIZER BRACKET: DX 8.2051e-06 7.38459e-05 DU -1.0054 174.997 DUDX -394272 146330 4.4543e+06 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 15603.6788 22517.0835 6132.3270 2743.6021 -48.4359 18160.2276 0.0000 26212.1688 0.0000 91320.6520 0.0000 91320.6520 91320.6520 0.0000 LINE MINIMIZER BRACKET: DX 5.97227e-06 2.23283e-06 DU -1.17005 0.164649 DUDX -394272 903.456 146330 LINE MINIMIZER REDUCING GRADIENT FROM 6.64378e+06 TO 6643.78 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 15541.1586 22439.5687 6106.9517 2764.9766 -48.5642 17977.1871 0.0000 26214.8877 0.0000 90996.1662 0.0000 90996.1662 90996.1662 0.0000 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 15563.1283 22398.6393 6391.0239 2810.4146 -48.6873 17874.1381 0.0000 26217.5886 0.0000 91206.2455 0.0000 91206.2455 91206.2455 0.0000 LINE MINIMIZER BRACKET: DX 0.000108583 0.000108583 DU -324.486 210.079 DUDX -6.64378e+06 -110472 3.85647e+06 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 15539.4879 22433.7221 6125.6794 2768.7752 -48.5768 17963.1643 0.0000 26215.1586 0.0000 90997.4107 0.0000 90997.4107 90997.4107 0.0000 LINE MINIMIZER BRACKET: DX 0.000108583 1.08583e-05 DU -324.486 1.24452 DUDX -6.64378e+06 -110472 335897 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 15540.6704 22438.0995 6111.3012 2765.8910 -48.5673 17973.6720 0.0000 26214.9542 0.0000 90996.0210 0.0000 90996.0210 90996.0210 0.0000 LINE MINIMIZER BRACKET: DX 2.66459e-06 8.19366e-06 DU -0.145141 1.38966 DUDX -110472 1218.25 335897 LINE MINIMIZER REDUCING GRADIENT FROM 6.98764e+06 TO 6987.64 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 15477.1053 22360.6677 6148.4785 2748.5284 -48.6772 17758.6098 0.0000 26218.0154 0.0000 90662.7280 0.0000 90662.7280 90662.7280 0.0000 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 15504.9712 22325.6334 6501.5008 2766.9397 -48.7803 17632.9471 0.0000 26221.0413 0.0000 90904.2531 0.0000 90904.2531 90904.2531 0.0000 LINE MINIMIZER BRACKET: DX 0.000106696 0.000106696 DU -333.293 241.525 DUDX -6.98764e+06 -85366.7 4.48527e+06 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 15475.7654 22355.1383 6172.8763 2749.1254 -48.6878 17741.9675 0.0000 26218.3199 0.0000 90664.5051 0.0000 90664.5051 90664.5051 0.0000 LINE MINIMIZER BRACKET: DX 0.000106696 1.06696e-05 DU -333.293 1.77709 DUDX -6.98764e+06 -85366.7 415679 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 15476.8140 22359.7003 6152.4152 2748.6065 -48.6790 17755.7274 0.0000 26218.0670 0.0000 90662.6516 0.0000 90662.6516 90662.6516 0.0000 LINE MINIMIZER BRACKET: DX 1.80774e-06 8.86182e-06 DU -0.0763781 1.85347 DUDX -85366.7 726.258 415679 LINE MINIMIZER REDUCING GRADIENT FROM 5.19573e+06 TO 5195.73 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 15432.7763 22258.6263 6210.0351 2741.6139 -48.7740 17534.9892 0.0000 26221.2239 0.0000 90350.4907 0.0000 90350.4907 90350.4907 0.0000 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 15472.8641 22199.0920 6758.5790 2761.2607 -48.8635 17401.1591 0.0000 26224.3213 0.0000 90768.4129 0.0000 90768.4129 90768.4129 0.0000 LINE MINIMIZER BRACKET: DX 0.000142965 0.000142965 DU -312.161 417.922 DUDX -5.19573e+06 539346 5.13055e+06 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 15433.4007 22266.9326 6179.6914 2741.1095 -48.7647 17553.2015 0.0000 26220.9108 0.0000 90346.4818 0.0000 90346.4818 90346.4818 0.0000 LINE MINIMIZER BRACKET: DX 0.000128669 1.42965e-05 DU -316.17 4.00887 DUDX -5.19573e+06 19523 539346 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 15434.6806 22274.7585 6156.7694 2740.8837 -48.7564 17570.3295 0.0000 26220.6286 0.0000 90349.2940 0.0000 90349.2940 90349.2940 0.0000 LINE MINIMIZER BRACKET: DX 1.28669e-05 1.42965e-05 DU -2.81218 4.00887 DUDX -458108 19523 539346 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 15433.4981 22267.7004 6177.2099 2741.0772 -48.7639 17554.8829 0.0000 26220.8827 0.0000 90346.4873 0.0000 90346.4873 90346.4873 0.0000 LINE MINIMIZER BRACKET: DX 1.28669e-06 1.42965e-05 DU -0.00544901 4.00887 DUDX -27833.7 19523 539346 LINE MINIMIZER REDUCING GRADIENT FROM 5.26215e+06 TO 5262.15 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 15397.5117 22173.1466 6099.3833 2756.7779 -48.8978 17316.9132 0.0000 26224.6105 0.0000 89919.4453 0.0000 89919.4453 89919.4453 0.0000 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 15452.4266 22131.6743 6372.3740 2811.2353 -49.0240 17173.5157 0.0000 26228.3575 0.0000 90120.5595 0.0000 90120.5595 90120.5595 0.0000 LINE MINIMIZER BRACKET: DX 0.00014374 0.00014374 DU -427.042 201.114 DUDX -5.26215e+06 -781664 3.60577e+06 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 15400.6045 22161.7871 6123.0133 2763.5187 -48.9210 17284.1243 0.0000 26225.2805 0.0000 89909.4073 0.0000 89909.4073 89909.4073 0.0000 LINE MINIMIZER BRACKET: DX 2.57602e-05 0.00011798 DU -10.038 211.152 DUDX -781664 1753.46 3.60577e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.45695e+06 TO 7456.95 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 15413.4061 22061.8724 6091.3901 2752.0965 -49.0402 17098.9366 0.0000 26229.8778 0.0000 89598.5394 0.0000 89598.5394 89598.5394 0.0000 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 15512.7391 22014.5290 6926.8089 2762.5025 -49.1513 17032.1974 0.0000 26234.3971 0.0000 90434.0226 0.0000 90434.0226 90434.0226 0.0000 LINE MINIMIZER BRACKET: DX 9.7772e-05 9.7772e-05 DU -310.868 835.483 DUDX -7.45695e+06 271445 3.91891e+07 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 15408.2971 22069.4329 6076.3273 2752.0948 -49.0286 17112.4322 0.0000 26229.4215 0.0000 89598.9771 0.0000 89598.9771 89598.9771 0.0000 LINE MINIMIZER BRACKET: DX 9.7772e-06 9.7772e-05 DU -0.437782 835.483 DUDX -363095 271445 3.91891e+07 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 15411.1078 22065.0500 6084.5014 2752.0753 -49.0352 17104.5865 0.0000 26229.6821 0.0000 89597.9678 0.0000 89597.9678 89597.9678 0.0000 LINE MINIMIZER BRACKET: DX 5.58081e-06 4.19639e-06 DU -1.00929 0.571511 DUDX -363095 624.845 271445 LINE MINIMIZER REDUCING GRADIENT FROM 5.18667e+06 TO 5186.67 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 15409.3530 21943.5166 6450.4674 2728.4487 -49.1405 16889.3073 0.0000 26234.6271 0.0000 89606.5797 0.0000 89606.5797 89606.5797 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000136143 DU 0 8.61181 DUDX -5.18667e+06 -5.18667e+06 6.13256e+06 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 15401.0703 22000.5808 6094.0881 2733.3009 -49.0884 16984.2350 0.0000 26232.1290 0.0000 89396.3158 0.0000 89396.3158 89396.3158 0.0000 LINE MINIMIZER BRACKET: DX 6.72514e-05 6.88918e-05 DU -201.652 210.264 DUDX -5.18667e+06 -512377 6.13256e+06 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 15401.0482 21994.5169 6111.0445 2731.7241 -49.0937 16973.4631 0.0000 26232.3793 0.0000 89395.0823 0.0000 89395.0823 89395.0823 0.0000 LINE MINIMIZER BRACKET: DX 6.88918e-06 6.20026e-05 DU -1.23342 211.497 DUDX -512377 162261 6.13256e+06 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 15401.0364 21995.9503 6106.6538 2732.0861 -49.0924 16975.9978 0.0000 26232.3199 0.0000 89394.9518 0.0000 89394.9518 89394.9518 0.0000 LINE MINIMIZER BRACKET: DX 5.25154e-06 1.63764e-06 DU -1.36394 0.130516 DUDX -512377 -2390.29 162261 LINE MINIMIZER REDUCING GRADIENT FROM 1.67617e+07 TO 16761.7 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 15410.3503 21909.1960 6260.5502 2787.3654 -49.1302 16853.6294 0.0000 26234.8006 0.0000 89406.7616 0.0000 89406.7616 89406.7616 0.0000 LINE MINIMIZER BRACKET: DX 0 5.14218e-05 DU 0 11.8098 DUDX -1.67617e+07 -1.67617e+07 3.96126e+06 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 15401.2039 21952.2411 6098.7938 2767.3563 -49.1112 16909.4254 0.0000 26233.5545 0.0000 89313.4638 0.0000 89313.4638 89313.4638 0.0000 LINE MINIMIZER BRACKET: DX 2.53634e-05 2.60584e-05 DU -81.488 93.2978 DUDX -1.67617e+07 3.14046e+06 3.96126e+06 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 15400.3637 21963.2307 6064.4393 2759.4702 -49.1066 16924.7621 0.0000 26233.2514 0.0000 89296.4108 0.0000 89296.4108 89296.4108 0.0000 LINE MINIMIZER BRACKET: DX 1.90948e-05 6.26862e-06 DU -98.5411 17.053 DUDX -1.67617e+07 2.09539e+06 3.14046e+06 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 15400.1604 21968.0832 6052.4017 2755.5064 -49.1046 16931.7401 0.0000 26233.1177 0.0000 89291.9050 0.0000 89291.9050 89291.9050 0.0000 LINE MINIMIZER BRACKET: DX 1.63377e-05 2.75708e-06 DU -103.047 4.50577 DUDX -1.67617e+07 1.09657e+06 2.09539e+06 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 15400.0877 21970.9547 6046.8111 2753.0349 -49.1034 16935.9420 0.0000 26233.0382 0.0000 89290.7654 0.0000 89290.7654 89290.7654 0.0000 LINE MINIMIZER BRACKET: DX 1.47039e-05 1.63377e-06 DU -104.186 1.13962 DUDX -1.67617e+07 265117 1.09657e+06 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 15400.0528 21973.5325 6043.0717 2750.7498 -49.1023 16939.7663 0.0000 26232.9668 0.0000 89291.0377 0.0000 89291.0377 89291.0377 0.0000 LINE MINIMIZER BRACKET: DX 1.47039e-06 1.63377e-06 DU -0.272313 1.13962 DUDX -666291 265117 1.09657e+06 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 15400.0744 21971.7144 6045.5713 2752.3674 -49.1030 16937.0636 0.0000 26233.0172 0.0000 89290.7053 0.0000 89290.7053 89290.7053 0.0000 LINE MINIMIZER BRACKET: DX 1.03755e-06 4.32837e-07 DU -0.3324 0.0600867 DUDX -666291 10011.7 265117 LINE MINIMIZER REDUCING GRADIENT FROM 6.37437e+06 TO 6374.37 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 15382.1443 21844.5849 6106.1530 2725.9391 -49.1115 16791.4439 0.0000 26235.4313 0.0000 89036.5849 0.0000 89036.5849 89036.5849 0.0000 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 15404.2867 21732.8513 6348.5654 2733.4453 -49.1193 16692.3280 0.0000 26237.8634 0.0000 89100.2208 0.0000 89100.2208 89100.2208 0.0000 LINE MINIMIZER BRACKET: DX 9.9571e-05 9.9571e-05 DU -254.12 63.6359 DUDX -6.37437e+06 -747751 2.00866e+06 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 15384.1385 21812.7458 6156.7883 2726.0511 -49.1137 16759.9710 0.0000 26236.0851 0.0000 89026.6661 0.0000 89026.6661 89026.6661 0.0000 LINE MINIMIZER BRACKET: DX 2.68429e-05 7.2728e-05 DU -9.91884 73.5547 DUDX -747751 6408.08 2.00866e+06 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 15383.8078 21815.8745 6151.2285 2725.9674 -49.1135 16762.9649 0.0000 26236.0197 0.0000 89026.7493 0.0000 89026.7493 89026.7493 0.0000 LINE MINIMIZER BRACKET: DX 2.68429e-06 7.2728e-05 DU -0.0832623 73.5547 DUDX -68455 6408.08 2.00866e+06 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 15384.1041 21813.0581 6156.2274 2726.0421 -49.1137 16760.2688 0.0000 26236.0786 0.0000 89026.6654 0.0000 89026.6654 89026.6654 0.0000 LINE MINIMIZER BRACKET: DX 2.41586e-06 2.68429e-07 DU -0.0839725 0.00071024 DUDX -68455 -1074.2 6408.08 LINE MINIMIZER REDUCING GRADIENT FROM 6.00494e+06 TO 6004.94 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 15376.4877 21687.0001 6015.1537 2718.1685 -49.1216 16654.3678 0.0000 26238.3879 0.0000 88640.4441 0.0000 88640.4441 88640.4441 0.0000 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 15421.5523 21584.0765 6057.1130 2720.9177 -49.1285 16597.5835 0.0000 26240.7077 0.0000 88572.8223 0.0000 88572.8223 88572.8223 0.0000 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 15520.1176 21503.6930 6237.0409 2735.1291 -49.1344 16598.3027 0.0000 26243.0402 0.0000 88788.1891 0.0000 88788.1891 88788.1891 0.0000 LINE MINIMIZER BRACKET: DX 9.8749e-05 9.8749e-05 DU -67.6217 215.367 DUDX -2.18313e+06 770015 3.58274e+06 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 15404.4655 21609.0625 6031.5727 2719.0690 -49.1268 16607.4631 0.0000 26240.0927 0.0000 88562.5986 0.0000 88562.5986 88562.5986 0.0000 LINE MINIMIZER BRACKET: DX 7.26154e-05 2.61336e-05 DU -77.8454 10.2237 DUDX -2.18313e+06 10721.2 770015 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 15400.3796 21616.2900 6026.2372 2718.7008 -49.1263 16610.8899 0.0000 26239.9219 0.0000 88563.2932 0.0000 88563.2932 88563.2932 0.0000 LINE MINIMIZER BRACKET: DX 7.26154e-06 2.61336e-05 DU -0.694549 10.2237 DUDX -202164 10721.2 770015 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 15404.0440 21609.7796 6031.0042 2719.0293 -49.1267 16607.7926 0.0000 26240.0756 0.0000 88562.5986 0.0000 88562.5986 88562.5986 0.0000 LINE MINIMIZER BRACKET: DX 6.53539e-06 7.26154e-07 DU -0.694552 2.91882e-06 DUDX -202164 -10525.3 10721.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.85948e+06 TO 3859.48 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 15346.9347 21482.2120 6033.9781 2713.7255 -49.2222 16453.7073 0.0000 26242.1379 0.0000 88223.4734 0.0000 88223.4734 88223.4734 0.0000 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 15342.2088 21372.0193 6418.5890 2727.1394 -49.3170 16361.3108 0.0000 26244.2454 0.0000 88416.1957 0.0000 88416.1957 88416.1957 0.0000 LINE MINIMIZER BRACKET: DX 0.00015916 0.00015916 DU -339.125 192.722 DUDX -3.85948e+06 -414712 2.7441e+06 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 15343.4192 21467.1789 6062.7159 2714.4306 -49.2343 16438.5180 0.0000 26242.4041 0.0000 88219.4324 0.0000 88219.4324 88219.4324 0.0000 LINE MINIMIZER BRACKET: DX 2.0302e-05 0.000138858 DU -4.04101 196.763 DUDX -414712 15729.7 2.7441e+06 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 15343.7324 21468.6696 6059.5592 2714.3464 -49.2331 16439.9920 0.0000 26242.3775 0.0000 88219.4439 0.0000 88219.4439 88219.4439 0.0000 LINE MINIMIZER BRACKET: DX 2.0302e-06 0.000138858 DU -0.0115107 196.763 DUDX -27064.7 15729.7 2.7441e+06 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 15343.5333 21467.7264 6061.5484 2714.3993 -49.2338 16439.0586 0.0000 26242.3943 0.0000 88219.4266 0.0000 88219.4266 88219.4266 0.0000 LINE MINIMIZER BRACKET: DX 1.28405e-06 7.46154e-07 DU -0.0173678 0.00585717 DUDX -27064.7 8.65464 15729.7 LINE MINIMIZER REDUCING GRADIENT FROM 5.9932e+06 TO 5993.2 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 15283.8631 21326.5067 5979.8361 2696.4939 -49.2734 16308.9925 0.0000 26244.0034 0.0000 87790.4224 0.0000 87790.4224 87790.4224 0.0000 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 15282.8529 21210.1692 6078.5384 2692.5979 -49.3122 16227.7574 0.0000 26245.6459 0.0000 87688.2495 0.0000 87688.2495 87688.2495 0.0000 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 15341.2732 21119.7293 6316.5856 2701.0334 -49.3501 16192.8426 0.0000 26247.3236 0.0000 87869.4374 0.0000 87869.4374 87869.4374 0.0000 LINE MINIMIZER BRACKET: DX 0.000102851 0.000102851 DU -102.173 181.188 DUDX -2.49951e+06 439421 3.04589e+06 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 15279.1780 21226.3495 6053.5070 2692.3641 -49.3063 16237.1658 0.0000 26245.3919 0.0000 87684.6500 0.0000 87684.6500 87684.6500 0.0000 LINE MINIMIZER BRACKET: DX 8.70794e-05 1.57711e-05 DU -105.772 3.59952 DUDX -2.49951e+06 15697.6 439421 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 15277.7457 21235.5434 6041.1197 2692.3600 -49.3031 16242.8282 0.0000 26245.2519 0.0000 87685.5457 0.0000 87685.5457 87685.5457 0.0000 LINE MINIMIZER BRACKET: DX 8.70794e-06 1.57711e-05 DU -0.895717 3.59952 DUDX -221873 15697.6 439421 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 15279.0157 21227.2606 6052.2218 2692.3597 -49.3060 16237.7171 0.0000 26245.3778 0.0000 87684.6465 0.0000 87684.6465 87684.6465 0.0000 LINE MINIMIZER BRACKET: DX 7.83715e-06 8.70794e-07 DU -0.899172 0.00345543 DUDX -221873 -7940.24 15697.6 LINE MINIMIZER REDUCING GRADIENT FROM 4.92959e+06 TO 4929.59 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 15275.6395 21098.7066 5997.8550 2654.9185 -49.2905 16102.1216 0.0000 26246.9832 0.0000 87326.9338 0.0000 87326.9338 87326.9338 0.0000 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 15334.7469 20996.7683 6225.5530 2636.7808 -49.2727 16032.5253 0.0000 26248.6277 0.0000 87425.7294 0.0000 87425.7294 87425.7294 0.0000 LINE MINIMIZER BRACKET: DX 0.000124493 0.000124493 DU -357.713 98.7955 DUDX -4.92959e+06 -877841 2.30539e+06 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 15285.1266 21069.2454 6035.1602 2648.4060 -49.2860 16077.5980 0.0000 26247.4108 0.0000 87313.6609 0.0000 87313.6609 87313.6609 0.0000 LINE MINIMIZER BRACKET: DX 3.26921e-05 9.18006e-05 DU -13.2729 112.068 DUDX -877841 53670.5 2.30539e+06 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 15283.9843 21072.1075 6030.6113 2648.9991 -49.2865 16079.8485 0.0000 26247.3679 0.0000 87313.6322 0.0000 87313.6322 87313.6322 0.0000 LINE MINIMIZER BRACKET: DX 2.94229e-05 3.26921e-06 DU -13.3017 0.0287676 DUDX -877841 -36174.7 53670.5 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 15284.4385 21070.9542 6032.4198 2648.7590 -49.2863 16078.9380 0.0000 26247.3851 0.0000 87313.6084 0.0000 87313.6084 87313.6084 0.0000 LINE MINIMIZER BRACKET: DX 1.31478e-06 1.95443e-06 DU -0.0237994 0.052567 DUDX -36174.7 46.1517 53670.5 LINE MINIMIZER REDUCING GRADIENT FROM 5.19736e+06 TO 5197.36 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 15222.8233 20983.2860 5948.9566 2642.9231 -49.3058 15983.9608 0.0000 26249.3877 0.0000 86982.0318 0.0000 86982.0318 86982.0318 0.0000 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 15206.1955 20917.8005 6229.2993 2662.5973 -49.3225 15956.6450 0.0000 26251.4400 0.0000 87174.6551 0.0000 87174.6551 87174.6551 0.0000 LINE MINIMIZER BRACKET: DX 0.000116706 0.000116706 DU -331.577 192.623 DUDX -5.19736e+06 -531593 3.71681e+06 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 15218.3759 20974.1175 5964.5652 2644.0431 -49.3079 15976.9803 0.0000 26249.6351 0.0000 86978.4092 0.0000 86978.4092 86978.4092 0.0000 LINE MINIMIZER BRACKET: DX 1.42158e-05 0.000102491 DU -3.62259 196.246 DUDX -531593 20642.4 3.71681e+06 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 15218.7906 20975.0196 5962.7585 2643.9142 -49.3077 15977.6333 0.0000 26249.6103 0.0000 86978.4188 0.0000 86978.4188 86978.4188 0.0000 LINE MINIMIZER BRACKET: DX 1.42158e-06 0.000102491 DU -0.00961825 196.246 DUDX -34222.2 20642.4 3.71681e+06 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 15218.5313 20974.4568 5963.8785 2643.9941 -49.3079 15977.2250 0.0000 26249.6258 0.0000 86978.4036 0.0000 86978.4036 86978.4036 0.0000 LINE MINIMIZER BRACKET: DX 8.86254e-07 5.35329e-07 DU -0.0151433 0.0055251 DUDX -34222.2 -8.21539 20642.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.40798e+06 TO 4407.98 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 15087.6924 20879.0415 5953.7469 2615.3262 -49.2897 15910.2369 0.0000 26251.6112 0.0000 86648.3653 0.0000 86648.3653 86648.3653 0.0000 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 15007.4658 20807.9308 6194.9805 2608.4045 -49.2669 15897.2968 0.0000 26253.6195 0.0000 86720.4310 0.0000 86720.4310 86720.4310 0.0000 LINE MINIMIZER BRACKET: DX 0.000125794 0.000125794 DU -330.038 72.0657 DUDX -4.40798e+06 -926575 2.00355e+06 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 15057.4831 20854.3966 6004.9482 2610.8956 -49.2832 15900.4035 0.0000 26252.2292 0.0000 86631.0730 0.0000 86631.0730 86631.0730 0.0000 LINE MINIMIZER BRACKET: DX 3.88664e-05 8.69274e-05 DU -17.2923 89.3581 DUDX -926575 27302.6 2.00355e+06 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 15060.2865 20856.7551 5998.8218 2611.2461 -49.2839 15901.1542 0.0000 26252.1673 0.0000 86631.1473 0.0000 86631.1473 86631.1473 0.0000 LINE MINIMIZER BRACKET: DX 3.88664e-06 8.69274e-05 DU -0.0742957 89.3581 DUDX -65606.5 27302.6 2.00355e+06 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 15058.3025 20855.0878 6003.1240 2610.9965 -49.2834 15900.6189 0.0000 26252.2110 0.0000 86631.0573 0.0000 86631.0573 86631.0573 0.0000 LINE MINIMIZER BRACKET: DX 2.7436e-06 1.14303e-06 DU -0.0899589 0.0156632 DUDX -65606.5 31.4325 27302.6 LINE MINIMIZER REDUCING GRADIENT FROM 4.9595e+06 TO 4959.5 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 14940.2263 20779.2302 5927.7500 2600.6306 -49.2422 15849.7411 0.0000 26253.7028 0.0000 86302.0389 0.0000 86302.0389 86302.0389 0.0000 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 14878.9365 20725.1097 6084.6543 2606.0303 -49.1990 15842.0294 0.0000 26255.1841 0.0000 86342.7454 0.0000 86342.7454 86342.7454 0.0000 LINE MINIMIZER BRACKET: DX 0.000101404 0.000101404 DU -329.018 40.7065 DUDX -4.9595e+06 -1.50348e+06 2.45515e+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 14909.2649 20755.2916 5959.0375 2600.6730 -49.2254 15841.4718 0.0000 26254.2889 0.0000 86270.8023 0.0000 86270.8023 86270.8023 0.0000 LINE MINIMIZER BRACKET: DX 4.00175e-05 6.13868e-05 DU -31.2366 71.943 DUDX -1.50348e+06 -43315 2.45515e+06 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 14905.2970 20751.9185 5967.1720 2600.9042 -49.2228 15840.8020 0.0000 26254.3786 0.0000 86271.2495 0.0000 86271.2495 86271.2495 0.0000 LINE MINIMIZER BRACKET: DX 4.00175e-05 6.13868e-06 DU -31.2366 0.447136 DUDX -1.50348e+06 -43315 189505 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 14908.5093 20754.6567 5960.4846 2600.7114 -49.2249 15841.3348 0.0000 26254.3057 0.0000 86270.7775 0.0000 86270.7775 86270.7775 0.0000 LINE MINIMIZER BRACKET: DX 1.14459e-06 4.99409e-06 DU -0.0248814 0.472017 DUDX -43315 -125.735 189505 LINE MINIMIZER REDUCING GRADIENT FROM 4.91474e+06 TO 4914.74 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 14878.4983 20677.8186 5933.6085 2603.5394 -49.2066 15760.6652 0.0000 26255.7061 0.0000 86060.6295 0.0000 86060.6295 86060.6295 0.0000 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 14899.5334 20614.7747 6155.4262 2618.3581 -49.1881 15719.4908 0.0000 26257.0789 0.0000 86215.4740 0.0000 86215.4740 86215.4740 0.0000 LINE MINIMIZER BRACKET: DX 9.68277e-05 9.68277e-05 DU -210.148 154.845 DUDX -4.91474e+06 251838 2.71721e+06 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 14879.2039 20684.9917 5920.1904 2602.2848 -49.2085 15766.9666 0.0000 26255.5672 0.0000 86059.9962 0.0000 86059.9962 86059.9962 0.0000 LINE MINIMIZER BRACKET: DX 8.7145e-05 9.68277e-06 DU -210.781 0.633267 DUDX -4.91474e+06 -128090 251838 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 14878.9138 20682.6027 5924.3486 2602.6883 -49.2079 15764.8373 0.0000 26255.6132 0.0000 86059.7961 0.0000 86059.7961 86059.7961 0.0000 LINE MINIMIZER BRACKET: DX 3.20496e-06 6.47781e-06 DU -0.200147 0.833414 DUDX -128090 2382.14 251838 LINE MINIMIZER REDUCING GRADIENT FROM 6.20354e+06 TO 6203.54 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 14895.7027 20593.5559 5908.7588 2584.2674 -49.1847 15643.5355 0.0000 26256.7954 0.0000 85833.4309 0.0000 85833.4309 85833.4309 0.0000 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 14961.5385 20525.3918 6124.5831 2586.6860 -49.1612 15568.8520 0.0000 26257.9516 0.0000 85975.8417 0.0000 85975.8417 85975.8417 0.0000 LINE MINIMIZER BRACKET: DX 7.48225e-05 7.48225e-05 DU -226.365 142.411 DUDX -6.20354e+06 -309389 3.97613e+06 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 14900.1198 20585.7580 5921.5188 2583.7630 -49.1824 15633.9978 0.0000 26256.9121 0.0000 85832.8873 0.0000 85832.8873 85832.8873 0.0000 LINE MINIMIZER BRACKET: DX 7.48225e-06 6.73403e-05 DU -0.543649 142.954 DUDX -309389 161910 3.97613e+06 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 14898.5401 20588.4253 5916.8704 2583.9155 -49.1832 15637.2371 0.0000 26256.8719 0.0000 85832.6770 0.0000 85832.6770 85832.6770 0.0000 LINE MINIMIZER BRACKET: DX 4.89995e-06 2.5823e-06 DU -0.753928 0.21028 DUDX -309389 711.05 161910 LINE MINIMIZER REDUCING GRADIENT FROM 3.79748e+06 TO 3797.48 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 14918.3421 20493.9341 5892.6517 2574.9714 -49.1655 15489.2412 0.0000 26258.3642 0.0000 85578.3393 0.0000 85578.3393 85578.3393 0.0000 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 14980.0000 20422.3519 6161.7495 2580.7534 -49.1469 15390.3702 0.0000 26259.8541 0.0000 85745.9321 0.0000 85745.9321 85745.9321 0.0000 LINE MINIMIZER BRACKET: DX 0.000121372 0.000121372 DU -254.338 167.593 DUDX -3.79748e+06 -420754 3.20932e+06 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 14923.4291 20484.4112 5908.0066 2574.8489 -49.1634 15475.2075 0.0000 26258.5384 0.0000 85575.2783 0.0000 85575.2783 85575.2783 0.0000 LINE MINIMIZER BRACKET: DX 1.4173e-05 0.000107199 DU -3.06095 170.654 DUDX -420754 -10211.6 3.20932e+06 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 14927.6528 20477.4150 5922.3493 2574.8910 -49.1618 15465.0346 0.0000 26258.6701 0.0000 85576.8510 0.0000 85576.8510 85576.8510 0.0000 LINE MINIMIZER BRACKET: DX 1.4173e-05 1.07199e-05 DU -3.06095 1.5727 DUDX -420754 -10211.6 304180 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 14923.8370 20483.7036 5909.3343 2574.8478 -49.1632 15474.1731 0.0000 26258.5516 0.0000 85575.2842 0.0000 85575.2842 85575.2842 0.0000 LINE MINIMIZER BRACKET: DX 1.4173e-05 1.07199e-06 DU -3.06095 0.0058146 DUDX -420754 -10211.6 21079.2 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 14923.5619 20484.1799 5908.4376 2574.8484 -49.1633 15474.8693 0.0000 26258.5427 0.0000 85575.2765 0.0000 85575.2765 85575.2765 0.0000 LINE MINIMIZER BRACKET: DX 3.50054e-07 7.21933e-07 DU -0.00181618 0.00763078 DUDX -10211.6 2.64604 21079.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.20498e+06 TO 3204.98 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 14868.6230 20404.4254 5894.0315 2583.9818 -49.1592 15359.4774 0.0000 26260.1167 0.0000 85321.4966 0.0000 85321.4966 85321.4966 0.0000 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 14866.0374 20346.3971 6181.8022 2614.8998 -49.1530 15285.2143 0.0000 26261.6979 0.0000 85506.8958 0.0000 85506.8958 85506.8958 0.0000 LINE MINIMIZER BRACKET: DX 0.000146405 0.000146405 DU -253.78 185.399 DUDX -3.20498e+06 -228431 2.72248e+06 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 14865.9994 20397.6265 5909.2814 2586.1286 -49.1587 15350.2256 0.0000 26260.2743 0.0000 85320.3770 0.0000 85320.3770 85320.3770 0.0000 LINE MINIMIZER BRACKET: DX 1.46405e-05 0.000131764 DU -1.11961 186.519 DUDX -228431 75368.4 2.72248e+06 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 14866.6017 20399.2936 5905.2093 2585.5755 -49.1589 15352.4835 0.0000 26260.2352 0.0000 85320.2400 0.0000 85320.2400 85320.2400 0.0000 LINE MINIMIZER BRACKET: DX 1.1007e-05 3.63349e-06 DU -1.25658 0.136975 DUDX -228431 45.8125 75368.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.63786e+06 TO 4637.86 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 14805.2377 20310.6720 5868.9021 2578.1761 -49.1164 15270.4498 0.0000 26261.3681 0.0000 85045.6894 0.0000 85045.6894 85045.6894 0.0000 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 14801.1411 20242.6793 6119.5242 2589.6458 -49.0711 15244.9494 0.0000 26262.5475 0.0000 85211.4161 0.0000 85211.4161 85211.4161 0.0000 LINE MINIMIZER BRACKET: DX 0.000102793 0.000102793 DU -274.551 165.727 DUDX -4.63786e+06 -637013 3.87898e+06 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 14801.1776 20299.8320 5885.6439 2578.5335 -49.1101 15263.2800 0.0000 26261.5323 0.0000 85040.8892 0.0000 85040.8892 85040.8892 0.0000 LINE MINIMIZER BRACKET: DX 1.45561e-05 8.82371e-05 DU -4.80018 170.527 DUDX -637013 -19906.7 3.87898e+06 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 14799.2752 20293.4594 5898.7030 2578.9414 -49.1063 15259.4886 0.0000 26261.6323 0.0000 85042.3936 0.0000 85042.3936 85042.3936 0.0000 LINE MINIMIZER BRACKET: DX 1.45561e-05 8.82371e-06 DU -4.80018 1.50436 DUDX -637013 -19906.7 361823 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 14800.9684 20299.1881 5886.8498 2578.5677 -49.1097 15262.8819 0.0000 26261.5423 0.0000 85040.8884 0.0000 85040.8884 85040.8884 0.0000 LINE MINIMIZER BRACKET: DX 8.82371e-07 7.94134e-06 DU -0.000831912 1.50519 DUDX -19906.7 18010.3 361823 LINE MINIMIZER REDUCING GRADIENT FROM 4.33106e+06 TO 4331.06 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 14769.5538 20197.6033 5863.8793 2552.0363 -49.0337 15174.5839 0.0000 26262.1633 0.0000 84770.7864 0.0000 84770.7864 84770.7864 0.0000 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 14790.4515 20119.0523 6083.5141 2545.1023 -48.9517 15139.1605 0.0000 26262.7989 0.0000 84891.1278 0.0000 84891.1278 84891.1278 0.0000 LINE MINIMIZER BRACKET: DX 0.000109998 0.000109998 DU -270.102 120.341 DUDX -4.33106e+06 -653144 2.79054e+06 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 14769.3857 20181.1443 5887.3086 2549.2129 -49.0188 15163.8997 0.0000 26262.2810 0.0000 84764.2135 0.0000 84764.2135 84764.2135 0.0000 LINE MINIMIZER BRACKET: DX 2.05602e-05 8.94379e-05 DU -6.57289 126.914 DUDX -653144 12566.4 2.79054e+06 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 14769.3197 20182.7540 5884.5841 2549.4640 -49.0203 15164.8850 0.0000 26262.2692 0.0000 84764.2557 0.0000 84764.2557 84764.2557 0.0000 LINE MINIMIZER BRACKET: DX 2.05602e-06 8.94379e-05 DU -0.0422373 126.914 DUDX -53661.1 12566.4 2.79054e+06 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 14769.3718 20181.4492 5886.7851 2549.2600 -49.0191 15164.0852 0.0000 26262.2788 0.0000 84764.2110 0.0000 84764.2110 84764.2110 0.0000 LINE MINIMIZER BRACKET: DX 1.66585e-06 3.90169e-07 DU -0.044697 0.00245966 DUDX -53661.1 5.17447 12566.4 LINE MINIMIZER REDUCING GRADIENT FROM 3.7356e+06 TO 3735.6 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 14782.7050 20110.5069 5984.6222 2566.4293 -48.9686 15003.5064 0.0000 26262.6858 0.0000 84661.4872 0.0000 84661.4872 84661.4872 0.0000 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 14853.1019 20057.2000 6650.8786 2624.7141 -48.9117 14904.2753 0.0000 26263.1165 0.0000 85304.3747 0.0000 85304.3747 85304.3747 0.0000 LINE MINIMIZER BRACKET: DX 0.000129952 0.000129952 DU -102.724 642.888 DUDX -3.7356e+06 2.23832e+06 7.25094e+06 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 14771.3284 20134.6408 5878.7765 2555.0816 -48.9880 15055.5171 0.0000 26262.5330 0.0000 84608.8894 0.0000 84608.8894 84608.8894 0.0000 LINE MINIMIZER BRACKET: DX 8.19341e-05 4.80183e-05 DU -155.322 52.5978 DUDX -3.7356e+06 -53105.6 2.23832e+06 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 14772.1210 20132.1212 5885.5054 2555.9378 -48.9861 15049.9358 0.0000 26262.5481 0.0000 84609.1831 0.0000 84609.1831 84609.1831 0.0000 LINE MINIMIZER BRACKET: DX 8.19341e-05 4.80183e-06 DU -155.322 0.293739 DUDX -3.7356e+06 -53105.6 175691 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 14771.5057 20134.0532 5880.2640 2555.2751 -48.9876 15054.2127 0.0000 26262.5365 0.0000 84608.8597 0.0000 84608.8597 84608.8597 0.0000 LINE MINIMIZER BRACKET: DX 1.11572e-06 3.68611e-06 DU -0.0296638 0.323403 DUDX -53105.6 -63.9194 175691 LINE MINIMIZER REDUCING GRADIENT FROM 6.45433e+06 TO 6454.33 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 14778.1889 20072.4579 5987.9685 2577.5675 -48.9384 14935.4880 0.0000 26262.5775 0.0000 84565.3098 0.0000 84565.3098 84565.3098 0.0000 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 14824.5654 20027.7796 6326.3381 2616.0477 -48.8855 14870.6692 0.0000 26262.6086 0.0000 84879.1231 0.0000 84879.1231 84879.1231 0.0000 LINE MINIMIZER BRACKET: DX 7.36131e-05 7.36131e-05 DU -43.5499 313.813 DUDX -6.45433e+06 2.65278e+06 5.88406e+06 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 14770.7096 20096.4389 5887.3102 2564.1970 -48.9589 14977.5087 0.0000 26262.5618 0.0000 84509.7672 0.0000 84509.7672 84509.7672 0.0000 LINE MINIMIZER BRACKET: DX 4.35181e-05 3.0095e-05 DU -99.0925 55.5425 DUDX -6.45433e+06 839912 2.65278e+06 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 14770.0187 20101.3873 5872.7434 2561.9531 -48.9629 14986.7400 0.0000 26262.5584 0.0000 84506.4380 0.0000 84506.4380 84506.4380 0.0000 LINE MINIMIZER BRACKET: DX 3.76548e-05 5.86333e-06 DU -102.422 3.32923 DUDX -6.45433e+06 277133 839912 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 14769.7063 20104.5995 5864.8141 2560.6192 -48.9654 14992.8486 0.0000 26262.5564 0.0000 84506.1788 0.0000 84506.1788 84506.1788 0.0000 LINE MINIMIZER BRACKET: DX 3.38893e-05 3.76548e-06 DU -102.681 0.259203 DUDX -6.45433e+06 -148671 277133 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 14769.8015 20103.4990 5867.3833 2561.0644 -48.9645 14990.7451 0.0000 26262.5571 0.0000 84506.0859 0.0000 84506.0859 84506.0859 0.0000 LINE MINIMIZER BRACKET: DX 1.28689e-06 2.47859e-06 DU -0.092963 0.352166 DUDX -148671 3141.96 277133 LINE MINIMIZER REDUCING GRADIENT FROM 5.12217e+06 TO 5122.17 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 14764.6154 20021.3162 5820.5979 2573.3158 -48.9062 14859.3335 0.0000 26262.8113 0.0000 84253.0840 0.0000 84253.0840 84253.0840 0.0000 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 14818.3870 19960.8196 6030.4763 2605.4789 -48.8430 14773.8524 0.0000 26263.0634 0.0000 84403.2346 0.0000 84403.2346 84403.2346 0.0000 LINE MINIMIZER BRACKET: DX 9.40157e-05 9.40157e-05 DU -253.002 150.151 DUDX -5.12217e+06 -404761 3.47782e+06 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 14767.3608 20014.2034 5831.4536 2575.7606 -48.9000 14848.5703 0.0000 26262.8368 0.0000 84251.2855 0.0000 84251.2855 84251.2855 0.0000 LINE MINIMIZER BRACKET: DX 9.50472e-06 8.4511e-05 DU -1.79842 151.949 DUDX -404761 24507.4 3.47782e+06 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 14767.0591 20014.9047 5830.2522 2575.5071 -48.9006 14849.6256 0.0000 26262.8343 0.0000 84251.2824 0.0000 84251.2824 84251.2824 0.0000 LINE MINIMIZER BRACKET: DX 8.55424e-06 9.50472e-07 DU -1.80157 0.00314742 DUDX -404761 -17928.4 24507.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.493e+06 TO 4493 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 14735.4203 19934.9314 5814.3208 2572.4893 -48.8053 14729.2609 0.0000 26262.7887 0.0000 84000.4061 0.0000 84000.4061 84000.4061 0.0000 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 14770.0847 19881.6567 6078.8500 2593.5351 -48.7041 14654.9370 0.0000 26262.7527 0.0000 84193.1122 0.0000 84193.1122 84193.1122 0.0000 LINE MINIMIZER BRACKET: DX 0.000111112 0.000111112 DU -250.876 192.706 DUDX -4.493e+06 -148539 3.50749e+06 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 14735.9250 19928.3722 5829.3506 2573.5957 -48.7955 14719.7315 0.0000 26262.7846 0.0000 84000.9642 0.0000 84000.9642 84000.9642 0.0000 LINE MINIMIZER BRACKET: DX 0.000111112 1.11112e-05 DU -250.876 0.558082 DUDX -4.493e+06 -148539 247778 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 14735.5314 19932.4492 5819.6114 2572.8749 -48.8016 14725.6464 0.0000 26262.7872 0.0000 84000.0989 0.0000 84000.0989 84000.0989 0.0000 LINE MINIMIZER BRACKET: DX 4.15174e-06 6.95948e-06 DU -0.30713 0.865212 DUDX -148539 398.04 247778 LINE MINIMIZER REDUCING GRADIENT FROM 4.04626e+06 TO 4046.26 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 14672.2762 19868.6510 5873.8767 2579.3538 -48.6892 14632.3147 0.0000 26262.1771 0.0000 83839.9602 0.0000 83839.9602 83839.9602 0.0000 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 14662.4504 19826.1494 6320.2706 2608.6747 -48.5762 14599.1742 0.0000 26261.5249 0.0000 84229.6681 0.0000 84229.6681 84229.6681 0.0000 LINE MINIMIZER BRACKET: DX 0.000122127 0.000122127 DU -160.139 389.708 DUDX -4.04626e+06 1.17995e+06 4.90529e+06 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 14682.4229 19881.9401 5819.2911 2575.6194 -48.7159 14649.0953 0.0000 26262.3261 0.0000 83821.9791 0.0000 83821.9791 83821.9791 0.0000 LINE MINIMIZER BRACKET: DX 9.32045e-05 2.89227e-05 DU -178.12 17.9812 DUDX -4.04626e+06 51613.4 1.17995e+06 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 14686.3309 19886.4681 5806.8910 2574.7054 -48.7245 14655.2123 0.0000 26262.3735 0.0000 83823.2567 0.0000 83823.2567 83823.2567 0.0000 LINE MINIMIZER BRACKET: DX 9.32045e-06 2.89227e-05 DU -1.27768 17.9812 DUDX -327055 51613.4 1.17995e+06 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 14682.9390 19882.5524 5817.4414 2575.4860 -48.7171 14649.9116 0.0000 26262.3326 0.0000 83821.9459 0.0000 83821.9459 83821.9459 0.0000 LINE MINIMIZER BRACKET: DX 8.04576e-06 1.27469e-06 DU -1.31082 0.0331403 DUDX -327055 279.176 51613.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.43031e+06 TO 4430.31 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 14579.0712 19828.1058 5874.1545 2598.7005 -48.6593 14590.8626 0.0000 26262.0981 0.0000 83684.3335 0.0000 83684.3335 83684.3335 0.0000 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 14522.9084 19793.1476 6302.8591 2635.9645 -48.6008 14603.6404 0.0000 26261.8665 0.0000 84071.7857 0.0000 84071.7857 84071.7857 0.0000 LINE MINIMIZER BRACKET: DX 0.000108641 0.000108641 DU -137.612 387.452 DUDX -4.43031e+06 1.56028e+06 5.25592e+06 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 14602.9963 19841.3421 5809.9273 2590.4075 -48.6753 14600.1310 0.0000 26262.1632 0.0000 83658.2921 0.0000 83658.2921 83658.2921 0.0000 LINE MINIMIZER BRACKET: DX 7.86597e-05 2.9981e-05 DU -163.654 26.0414 DUDX -4.43031e+06 137576 1.56028e+06 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 14609.8727 19845.0480 5798.5135 2588.4358 -48.6795 14603.4547 0.0000 26262.1802 0.0000 83658.8254 0.0000 83658.8254 83658.8254 0.0000 LINE MINIMIZER BRACKET: DX 7.86597e-06 2.9981e-05 DU -0.533322 26.0414 DUDX -275942 137576 1.56028e+06 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 14605.2717 19842.5727 5805.8326 2589.7368 -48.6767 14601.2031 0.0000 26262.1688 0.0000 83658.1091 0.0000 83658.1091 83658.1091 0.0000 LINE MINIMIZER BRACKET: DX 5.23138e-06 2.63459e-06 DU -0.716292 0.18297 DUDX -275942 915.556 137576 LINE MINIMIZER REDUCING GRADIENT FROM 4.07905e+06 TO 4079.05 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 14515.9725 19774.3597 5749.2719 2609.4968 -48.6298 14557.8304 0.0000 26262.2749 0.0000 83420.5765 0.0000 83420.5765 83420.5765 0.0000 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 14482.4841 19731.4584 5955.4597 2644.3735 -48.5820 14566.5416 0.0000 26262.4029 0.0000 83594.1384 0.0000 83594.1384 83594.1384 0.0000 LINE MINIMIZER BRACKET: DX 0.000116198 0.000116198 DU -237.533 173.562 DUDX -4.07905e+06 -153001 3.05295e+06 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 14510.1166 19768.9033 5759.4986 2612.3878 -48.6251 14556.2534 0.0000 26262.2866 0.0000 83420.8213 0.0000 83420.8213 83420.8213 0.0000 LINE MINIMIZER BRACKET: DX 0.000116198 1.16198e-05 DU -237.533 0.244783 DUDX -4.07905e+06 -153001 193903 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 14513.3302 19771.9303 5753.4521 2610.7493 -48.6277 14557.0731 0.0000 26262.2800 0.0000 83420.1873 0.0000 83420.1873 83420.1873 0.0000 LINE MINIMIZER BRACKET: DX 5.10676e-06 6.51302e-06 DU -0.389145 0.633927 DUDX -153001 372.001 193903 LINE MINIMIZER REDUCING GRADIENT FROM 3.61571e+06 TO 3615.71 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 14481.2507 19697.1220 5739.3229 2604.5799 -48.5916 14426.2109 0.0000 26262.4631 0.0000 83162.3578 0.0000 83162.3578 83162.3578 0.0000 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 14516.0878 19652.1408 6026.3573 2627.1650 -48.5511 14362.8739 0.0000 26262.6932 0.0000 83398.7668 0.0000 83398.7668 83398.7668 0.0000 LINE MINIMIZER BRACKET: DX 0.000132159 0.000132159 DU -257.83 236.409 DUDX -3.61571e+06 -245341 4.08656e+06 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 14481.7189 19691.3104 5752.5444 2605.2673 -48.5878 14416.7751 0.0000 26262.4840 0.0000 83161.5122 0.0000 83161.5122 83161.5122 0.0000 LINE MINIMIZER BRACKET: DX 1.32159e-05 0.000118943 DU -0.845563 237.255 DUDX -245341 119066 4.08656e+06 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 14481.4932 19693.1676 5747.9262 2605.0128 -48.5890 14419.7701 0.0000 26262.4771 0.0000 83161.2580 0.0000 83161.2580 83161.2580 0.0000 LINE MINIMIZER BRACKET: DX 8.91761e-06 4.29825e-06 DU -1.09982 0.254253 DUDX -245341 -572.55 119066 LINE MINIMIZER REDUCING GRADIENT FROM 3.59394e+06 TO 3593.94 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 14482.9892 19629.9939 5798.8058 2590.0162 -48.5159 14269.3304 0.0000 26262.0041 0.0000 82984.6238 0.0000 82984.6238 82984.6238 0.0000 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 14548.1955 19589.7299 6274.6039 2610.1272 -48.4411 14185.2322 0.0000 26261.5988 0.0000 83421.0465 0.0000 83421.0465 83421.0465 0.0000 LINE MINIMIZER BRACKET: DX 0.000138488 0.000138488 DU -176.634 436.423 DUDX -3.59394e+06 1.11421e+06 4.8207e+06 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 14476.9565 19642.6631 5744.8353 2590.4532 -48.5331 14298.5355 0.0000 26262.1088 0.0000 82967.0193 0.0000 82967.0193 82967.0193 0.0000 LINE MINIMIZER BRACKET: DX 0.000106202 3.2286e-05 DU -194.239 17.6045 DUDX -3.59394e+06 -30597.3 1.11421e+06 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 14477.4043 19641.3421 5749.0258 2590.3145 -48.5314 14295.4540 0.0000 26262.0982 0.0000 82967.1076 0.0000 82967.1076 82967.1076 0.0000 LINE MINIMIZER BRACKET: DX 0.000106202 3.2286e-06 DU -194.239 0.0882884 DUDX -3.59394e+06 -30597.3 85285.5 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 14477.0714 19642.3132 5745.9154 2590.4146 -48.5326 14297.7184 0.0000 26262.1061 0.0000 82967.0063 0.0000 82967.0063 82967.0063 0.0000 LINE MINIMIZER BRACKET: DX 8.52445e-07 2.37616e-06 DU -0.0129791 0.101267 DUDX -30597.3 3.82423 85285.5 LINE MINIMIZER REDUCING GRADIENT FROM 3.7567e+06 TO 3756.7 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 14447.8916 19575.3361 5866.6938 2597.2998 -48.4495 14136.1011 0.0000 26262.1401 0.0000 82837.0130 0.0000 82837.0130 82837.0130 0.0000 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 14490.2029 19537.4501 6348.6695 2631.6661 -48.3624 14049.7667 0.0000 26262.2972 0.0000 83271.6902 0.0000 83271.6902 83271.6902 0.0000 LINE MINIMIZER BRACKET: DX 0.000141377 0.000141377 DU -129.993 434.677 DUDX -3.7567e+06 1.38592e+06 4.69822e+06 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 14449.2189 19592.7843 5779.0996 2591.2185 -48.4749 14176.7977 0.0000 26262.1167 0.0000 82802.7607 0.0000 82802.7607 82802.7607 0.0000 LINE MINIMIZER BRACKET: DX 9.88817e-05 4.24953e-05 DU -164.246 34.2523 DUDX -3.7567e+06 183589 1.38592e+06 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 14450.4480 19597.2017 5763.8273 2590.1706 -48.4807 14187.2371 0.0000 26262.1128 0.0000 82802.5167 0.0000 82802.5167 82802.5167 0.0000 LINE MINIMIZER BRACKET: DX 8.89935e-05 9.88817e-06 DU -164.49 0.244018 DUDX -3.7567e+06 -137174 183589 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 14449.8848 19595.3140 5770.0337 2590.5951 -48.4782 14182.7686 0.0000 26262.1143 0.0000 82802.2323 0.0000 82802.2323 82802.2323 0.0000 LINE MINIMIZER BRACKET: DX 4.19025e-06 5.69792e-06 DU -0.284429 0.528447 DUDX -137174 906.825 183589 LINE MINIMIZER REDUCING GRADIENT FROM 4.37866e+06 TO 4378.66 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 14392.5854 19533.8270 5790.3479 2581.5353 -48.3780 14088.2615 0.0000 26262.0829 0.0000 82600.2619 0.0000 82600.2619 82600.2619 0.0000 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 14411.2554 19509.1442 6090.2860 2595.4216 -48.2727 14067.0526 0.0000 26262.1004 0.0000 82886.9875 0.0000 82886.9875 82886.9875 0.0000 LINE MINIMIZER BRACKET: DX 0.000119463 0.000119463 DU -201.97 286.726 DUDX -4.37866e+06 451634 4.366e+06 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 14395.0894 19538.6353 5773.6635 2581.1909 -48.3888 14094.9033 0.0000 26262.0838 0.0000 82597.1774 0.0000 82597.1774 82597.1774 0.0000 LINE MINIMIZER BRACKET: DX 0.000106871 1.25925e-05 DU -205.055 3.08457 DUDX -4.37866e+06 37350.7 451634 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 14397.8739 19543.0382 5761.8212 2581.0903 -48.3979 14101.1692 0.0000 26262.0849 0.0000 82598.6798 0.0000 82598.6798 82598.6798 0.0000 LINE MINIMIZER BRACKET: DX 1.06871e-05 1.25925e-05 DU -1.50242 3.08457 DUDX -319469 37350.7 451634 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 14395.3533 19539.0835 5772.3195 2581.1719 -48.3897 14095.5340 0.0000 26262.0839 0.0000 82597.1563 0.0000 82597.1563 82597.1563 0.0000 LINE MINIMIZER BRACKET: DX 9.56538e-06 1.12168e-06 DU -1.52351 0.0210889 DUDX -319469 155.382 37350.7 LINE MINIMIZER REDUCING GRADIENT FROM 4.42389e+06 TO 4423.89 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 14356.1222 19482.7232 5798.5019 2577.7301 -48.3036 14057.6885 0.0000 26262.3392 0.0000 82486.8015 0.0000 82486.8015 82486.8015 0.0000 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 14387.5797 19455.9396 6323.1426 2606.1934 -48.2139 14101.7705 0.0000 26262.6361 0.0000 83089.0480 0.0000 83089.0480 83089.0480 0.0000 LINE MINIMIZER BRACKET: DX 0.000116274 0.000116274 DU -110.355 602.246 DUDX -4.42389e+06 2.43774e+06 7.55884e+06 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 14362.3494 19499.7000 5720.4201 2574.9268 -48.3350 14062.4729 0.0000 26262.2425 0.0000 82433.7768 0.0000 82433.7768 82433.7768 0.0000 LINE MINIMIZER BRACKET: DX 7.4429e-05 4.18455e-05 DU -163.38 53.0247 DUDX -4.42389e+06 51512.2 2.43774e+06 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 14364.3973 19503.1078 5714.3749 2574.9064 -48.3405 14064.3891 0.0000 26262.2257 0.0000 82435.0607 0.0000 82435.0607 82435.0607 0.0000 LINE MINIMIZER BRACKET: DX 7.4429e-06 4.18455e-05 DU -1.28392 53.0247 DUDX -397382 51512.2 2.43774e+06 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 14362.5705 19500.0859 5719.5992 2574.9170 -48.3356 14062.6771 0.0000 26262.2405 0.0000 82433.7546 0.0000 82433.7546 82433.7546 0.0000 LINE MINIMIZER BRACKET: DX 6.58715e-06 8.55748e-07 DU -1.30608 0.0221635 DUDX -397382 167.301 51512.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.33948e+06 TO 3339.48 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 14295.0803 19435.0909 5764.6340 2570.3949 -48.3241 14004.0760 0.0000 26262.8692 0.0000 82283.8212 0.0000 82283.8212 82283.8212 0.0000 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 14285.1923 19398.1587 6172.4039 2590.3871 -48.3103 14021.3595 0.0000 26263.5958 0.0000 82682.7870 0.0000 82682.7870 82682.7870 0.0000 LINE MINIMIZER BRACKET: DX 0.00014503 0.00014503 DU -149.933 398.966 DUDX -3.33948e+06 1.04772e+06 4.29879e+06 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 14306.6356 19448.9132 5712.6223 2568.9628 -48.3273 14011.7847 0.0000 26262.7018 0.0000 82263.2931 0.0000 82263.2931 82263.2931 0.0000 LINE MINIMIZER BRACKET: DX 0.00010853 3.64999e-05 DU -170.461 20.528 DUDX -3.33948e+06 63322.1 1.04772e+06 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 14310.7730 19453.3589 5701.9708 2568.8534 -48.3281 14014.9927 0.0000 26262.6533 0.0000 82264.2739 0.0000 82264.2739 82264.2739 0.0000 LINE MINIMIZER BRACKET: DX 1.0853e-05 3.64999e-05 DU -0.980814 20.528 DUDX -245262 63322.1 1.04772e+06 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 14307.4615 19449.8165 5710.2401 2568.9281 -48.3274 14012.4113 0.0000 26262.6918 0.0000 82263.2219 0.0000 82263.2219 82263.2219 0.0000 LINE MINIMIZER BRACKET: DX 8.61731e-06 2.23573e-06 DU -1.05199 0.0711803 DUDX -245262 339.985 63322.1 LINE MINIMIZER REDUCING GRADIENT FROM 3.54466e+06 TO 3544.66 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 14260.5379 19371.4432 5704.5425 2568.7883 -48.3266 13916.1404 0.0000 26263.0508 0.0000 82036.1766 0.0000 82036.1766 82036.1766 0.0000 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 14262.8900 19318.1247 5916.8392 2584.7506 -48.3242 13867.0067 0.0000 26263.4860 0.0000 82164.7730 0.0000 82164.7730 82164.7730 0.0000 LINE MINIMIZER BRACKET: DX 0.000121878 0.000121878 DU -227.045 128.596 DUDX -3.54466e+06 -330634 2.37758e+06 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 14258.2332 19363.7321 5719.4313 2569.9245 -48.3264 13907.7846 0.0000 26263.0984 0.0000 82033.8777 0.0000 82033.8777 82033.8777 0.0000 LINE MINIMIZER BRACKET: DX 1.45398e-05 0.000107339 DU -2.29888 130.895 DUDX -330634 13381.5 2.37758e+06 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 14258.4322 19364.4871 5717.8057 2569.8009 -48.3264 13908.5900 0.0000 26263.0935 0.0000 82033.8830 0.0000 82033.8830 82033.8830 0.0000 LINE MINIMIZER BRACKET: DX 1.45398e-06 0.000107339 DU -0.0053115 130.895 DUDX -20742.5 13381.5 2.37758e+06 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 14258.3106 19364.0282 5718.7892 2569.8757 -48.3264 13908.1001 0.0000 26263.0965 0.0000 82033.8739 0.0000 82033.8739 82033.8739 0.0000 LINE MINIMIZER BRACKET: DX 8.82892e-07 5.71085e-07 DU -0.00915465 0.00384315 DUDX -20742.5 -14.3095 13381.5 LINE MINIMIZER REDUCING GRADIENT FROM 3.94531e+06 TO 3945.31 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 14238.9987 19286.4137 5681.3711 2564.2927 -48.3161 13804.1447 0.0000 26263.5600 0.0000 81790.4648 0.0000 81790.4648 81790.4648 0.0000 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 14263.9734 19228.2652 5815.9221 2566.6435 -48.3041 13742.1247 0.0000 26264.0998 0.0000 81832.7244 0.0000 81832.7244 81832.7244 0.0000 LINE MINIMIZER BRACKET: DX 0.000100277 0.000100277 DU -243.409 42.2596 DUDX -3.94531e+06 -981132 1.78818e+06 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 14242.6741 19263.8341 5709.6135 2564.2331 -48.3121 13777.7302 0.0000 26263.7402 0.0000 81773.5132 0.0000 81773.5132 81773.5132 0.0000 LINE MINIMIZER BRACKET: DX 3.50732e-05 6.52035e-05 DU -16.9517 59.2113 DUDX -981132 11342.6 1.78818e+06 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 14242.0623 19265.9843 5705.8513 2564.1957 -48.3125 13780.1428 0.0000 26263.7218 0.0000 81773.6458 0.0000 81773.6458 81773.6458 0.0000 LINE MINIMIZER BRACKET: DX 3.50732e-06 6.52035e-05 DU -0.13259 59.2113 DUDX -86973.9 11342.6 1.78818e+06 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 14242.6007 19264.0810 5709.1689 2564.2283 -48.3122 13778.0061 0.0000 26263.7382 0.0000 81773.5110 0.0000 81773.5110 81773.5110 0.0000 LINE MINIMIZER BRACKET: DX 3.10259e-06 4.0473e-07 DU -0.134821 0.00223066 DUDX -86973.9 10.0489 11342.6 LINE MINIMIZER REDUCING GRADIENT FROM 3.94961e+06 TO 3949.61 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 14234.7291 19211.0890 5699.4229 2551.4783 -48.2760 13689.3636 0.0000 26264.2223 0.0000 81602.0291 0.0000 81602.0291 81602.0291 0.0000 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 14268.6756 19171.9241 5996.7430 2550.8762 -48.2389 13634.2164 0.0000 26264.7788 0.0000 81838.9753 0.0000 81838.9753 81838.9753 0.0000 LINE MINIMIZER BRACKET: DX 9.72091e-05 9.72091e-05 DU -171.482 236.946 DUDX -3.94961e+06 362811 4.41198e+06 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 14233.6557 19215.7687 5686.3227 2552.1982 -48.2796 13696.7392 0.0000 26264.1707 0.0000 81600.5756 0.0000 81600.5756 81600.5756 0.0000 LINE MINIMIZER BRACKET: DX 8.74882e-05 9.72091e-06 DU -172.935 1.45354 DUDX -3.94961e+06 -64147.8 362811 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 14233.7902 19215.0575 5688.0887 2552.0824 -48.2791 13695.6109 0.0000 26264.1784 0.0000 81600.5289 0.0000 81600.5289 81600.5289 0.0000 LINE MINIMIZER BRACKET: DX 1.45917e-06 8.26174e-06 DU -0.0467172 1.50025 DUDX -64147.8 99.697 362811 LINE MINIMIZER REDUCING GRADIENT FROM 3.33428e+06 TO 3334.28 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 14192.6459 19153.6324 5685.2604 2542.2861 -48.1989 13588.3953 0.0000 26265.0740 0.0000 81379.0951 0.0000 81379.0951 81379.0951 0.0000 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 14196.7799 19110.9393 5906.5724 2547.5019 -48.1203 13517.1901 0.0000 26266.0328 0.0000 81496.8962 0.0000 81496.8962 81496.8962 0.0000 LINE MINIMIZER BRACKET: DX 0.000115894 0.000115894 DU -221.434 117.801 DUDX -3.33428e+06 -469621 2.49796e+06 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 14190.2404 19145.6663 5705.0232 2542.0593 -48.1864 13574.7460 0.0000 26265.2210 0.0000 81374.7699 0.0000 81374.7699 81374.7699 0.0000 LINE MINIMIZER BRACKET: DX 1.83121e-05 9.75822e-05 DU -4.32523 122.126 DUDX -469621 -2096.64 2.49796e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.51096e+06 TO 3510.96 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 14141.8100 19083.9614 5684.8208 2542.2521 -48.0831 13486.8700 0.0000 26265.8047 0.0000 81157.4361 0.0000 81157.4361 81157.4361 0.0000 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 14136.0932 19041.5084 5854.7992 2552.2723 -47.9810 13434.9341 0.0000 26266.4379 0.0000 81238.0641 0.0000 81238.0641 81238.0641 0.0000 LINE MINIMIZER BRACKET: DX 0.000105467 0.000105467 DU -217.334 80.628 DUDX -3.51096e+06 -644762 2.15624e+06 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 14136.6354 19072.5453 5707.2518 2543.6746 -48.0596 13471.7349 0.0000 26265.9453 0.0000 81149.7278 0.0000 81149.7278 81149.7278 0.0000 LINE MINIMIZER BRACKET: DX 2.41266e-05 8.134e-05 DU -7.70835 88.3363 DUDX -644762 4872.06 2.15624e+06 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 14137.0515 19073.6417 5704.5591 2543.5093 -48.0619 13473.1633 0.0000 26265.9311 0.0000 81149.7941 0.0000 81149.7941 81149.7941 0.0000 LINE MINIMIZER BRACKET: DX 2.41266e-06 8.134e-05 DU -0.0663185 88.3363 DUDX -59842.4 4872.06 2.15624e+06 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 14136.6760 19072.6545 5706.9781 2543.6579 -48.0598 13471.8768 0.0000 26265.9439 0.0000 81149.7274 0.0000 81149.7274 81149.7274 0.0000 LINE MINIMIZER BRACKET: DX 2.1714e-06 2.41266e-07 DU -0.0666757 0.000357245 DUDX -59842.4 -1596.84 4872.06 LINE MINIMIZER REDUCING GRADIENT FROM 4.47362e+06 TO 4473.62 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 14111.3242 19022.3545 5659.6514 2555.6075 -47.9612 13402.9009 0.0000 26266.5718 0.0000 80970.4491 0.0000 80970.4491 80970.4491 0.0000 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 14124.7671 18986.4694 5848.9547 2586.1930 -47.8626 13367.0247 0.0000 26267.2182 0.0000 81132.7645 0.0000 81132.7645 81132.7645 0.0000 LINE MINIMIZER BRACKET: DX 7.71818e-05 7.71818e-05 DU -179.278 162.315 DUDX -4.47362e+06 -179510 4.38551e+06 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 14110.8820 19018.1340 5667.5631 2557.7854 -47.9513 13397.7590 0.0000 26266.6356 0.0000 80970.8078 0.0000 80970.8078 80970.8078 0.0000 LINE MINIMIZER BRACKET: DX 7.71818e-05 7.71818e-06 DU -179.278 0.358689 DUDX -4.47362e+06 -179510 273176 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 14111.1020 19020.6611 5662.5017 2556.4496 -47.9573 13400.8192 0.0000 26266.5971 0.0000 80970.1734 0.0000 80970.1734 80970.1734 0.0000 LINE MINIMIZER BRACKET: DX 3.06547e-06 4.65271e-06 DU -0.275714 0.634403 DUDX -179510 -238.014 273176 LINE MINIMIZER REDUCING GRADIENT FROM 3.36921e+06 TO 3369.21 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 14076.5542 18982.2518 5635.3385 2557.2851 -47.9140 13316.4819 0.0000 26267.1418 0.0000 80787.1393 0.0000 80787.1393 80787.1393 0.0000 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 14077.7220 18956.4271 5791.9511 2568.3943 -47.8694 13259.6099 0.0000 26267.7303 0.0000 80873.9653 0.0000 80873.9653 80873.9653 0.0000 LINE MINIMIZER BRACKET: DX 9.60086e-05 9.60086e-05 DU -183.034 86.826 DUDX -3.36921e+06 -478439 2.25082e+06 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 14074.1495 18976.8650 5649.8235 2558.4684 -47.9063 13304.6092 0.0000 26267.2402 0.0000 80783.2493 0.0000 80783.2493 80783.2493 0.0000 LINE MINIMIZER BRACKET: DX 1.66092e-05 7.93994e-05 DU -3.88996 90.716 DUDX -478439 9174.73 2.25082e+06 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 14074.3416 18977.3866 5648.1274 2558.3361 -47.9071 13305.7593 0.0000 26267.2303 0.0000 80783.2743 0.0000 80783.2743 80783.2743 0.0000 LINE MINIMIZER BRACKET: DX 1.66092e-06 7.93994e-05 DU -0.0249883 90.716 DUDX -39340.2 9174.73 2.25082e+06 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 14074.1850 18976.9635 5649.4981 2558.4431 -47.9065 13304.8264 0.0000 26267.2383 0.0000 80783.2479 0.0000 80783.2479 80783.2479 0.0000 LINE MINIMIZER BRACKET: DX 1.34633e-06 3.1459e-07 DU -0.0264766 0.00148831 DUDX -39340.2 -9.58305 9174.73 LINE MINIMIZER REDUCING GRADIENT FROM 3.75472e+06 TO 3754.72 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 14045.7251 18931.5496 5628.3679 2553.1220 -47.9139 13213.4307 0.0000 26268.4537 0.0000 80592.7352 0.0000 80592.7352 80592.7352 0.0000 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 14054.6078 18899.6460 5753.3537 2559.5861 -47.9215 13155.1683 0.0000 26269.6910 0.0000 80644.1314 0.0000 80644.1314 80644.1314 0.0000 LINE MINIMIZER BRACKET: DX 8.50719e-05 8.50719e-05 DU -190.513 51.3962 DUDX -3.75472e+06 -803706 2.00985e+06 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 14044.3785 18921.0329 5649.8690 2553.7908 -47.9160 13193.0571 0.0000 26268.8048 0.0000 80583.0171 0.0000 80583.0171 80583.0171 0.0000 LINE MINIMIZER BRACKET: DX 2.42826e-05 6.07893e-05 DU -9.71805 61.1143 DUDX -803706 2211.45 2.00985e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.48936e+06 TO 3489.36 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 14021.2597 18856.6790 5632.4459 2550.6048 -47.9251 13127.9149 0.0000 26270.4893 0.0000 80411.4686 0.0000 80411.4686 80411.4686 0.0000 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 14044.0397 18811.2372 5792.5854 2558.2670 -47.9386 13161.0017 0.0000 26272.2244 0.0000 80591.4167 0.0000 80591.4167 80591.4167 0.0000 LINE MINIMIZER BRACKET: DX 0.000100508 0.000100508 DU -171.549 179.948 DUDX -3.48936e+06 -39067.9 3.83662e+06 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 14021.4757 18851.2606 5641.1133 2550.9066 -47.9262 13125.3046 0.0000 26270.6605 0.0000 80412.7952 0.0000 80412.7952 80412.7952 0.0000 LINE MINIMIZER BRACKET: DX 0.000100508 1.00508e-05 DU -171.549 1.32659 DUDX -3.48936e+06 -39067.9 303764 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 14021.2612 18856.0507 5633.3460 2550.6338 -47.9252 13127.5707 0.0000 26270.5089 0.0000 80411.4461 0.0000 80411.4461 80411.4461 0.0000 LINE MINIMIZER BRACKET: DX 1.14776e-06 8.90304e-06 DU -0.0224912 1.34909 DUDX -39067.9 -131.862 303764 LINE MINIMIZER REDUCING GRADIENT FROM 3.29056e+06 TO 3290.56 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 13997.8421 18774.8204 5631.1453 2561.2715 -47.8895 13047.5360 0.0000 26272.7870 0.0000 80237.5129 0.0000 80237.5129 80237.5129 0.0000 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 14054.3306 18732.5029 5953.2066 2594.2047 -47.8563 13062.1665 0.0000 26275.0796 0.0000 80623.6344 0.0000 80623.6344 80623.6344 0.0000 LINE MINIMIZER BRACKET: DX 0.000140286 0.000140286 DU -173.933 386.122 DUDX -3.29056e+06 744791 4.74512e+06 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 13996.0504 18787.1422 5606.4393 2557.5283 -47.8961 13056.1744 0.0000 26272.3581 0.0000 80227.7967 0.0000 80227.7967 80227.7967 0.0000 LINE MINIMIZER BRACKET: DX 0.000113963 2.63232e-05 DU -183.649 9.71622 DUDX -3.29056e+06 -5945.41 744791 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 13996.1026 18785.8488 5608.3878 2557.8668 -47.8955 13055.1681 0.0000 26272.4010 0.0000 80227.8796 0.0000 80227.8796 80227.8796 0.0000 LINE MINIMIZER BRACKET: DX 0.000113963 2.63232e-06 DU -183.649 0.0829736 DUDX -3.29056e+06 -5945.41 68959.4 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 13996.0544 18787.0123 5606.6290 2557.5618 -47.8961 13056.0723 0.0000 26272.3624 0.0000 80227.7961 0.0000 80227.7961 80227.7961 0.0000 LINE MINIMIZER BRACKET: DX 2.63232e-07 2.36909e-06 DU -0.000560529 0.0835341 DUDX -5945.41 1543.25 68959.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.0411e+06 TO 4041.1 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 13987.7582 18725.4307 5608.0219 2554.6586 -47.8116 12912.4817 0.0000 26274.5386 0.0000 80015.0781 0.0000 80015.0781 80015.0781 0.0000 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 14069.3802 18703.7543 5814.2355 2566.5003 -47.7362 12860.0493 0.0000 26276.7178 0.0000 80242.9014 0.0000 80242.9014 80242.9014 0.0000 LINE MINIMIZER BRACKET: DX 0.000112536 0.000112536 DU -212.718 227.823 DUDX -4.0411e+06 145204 3.83385e+06 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 13984.5358 18729.8035 5598.2608 2554.2711 -47.8196 12922.2756 0.0000 26274.3210 0.0000 80015.6483 0.0000 80015.6483 80015.6483 0.0000 LINE MINIMIZER BRACKET: DX 1.12536e-05 0.000112536 DU -0.570162 227.823 DUDX -247284 145204 3.83385e+06 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 13986.4590 18727.0051 5604.1619 2554.4977 -47.8146 12916.0075 0.0000 26274.4579 0.0000 80014.7745 0.0000 80014.7745 80014.7745 0.0000 LINE MINIMIZER BRACKET: DX 7.08227e-06 4.17134e-06 DU -0.87372 0.303558 DUDX -247284 246.896 145204 LINE MINIMIZER REDUCING GRADIENT FROM 3.44024e+06 TO 3440.24 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 13960.4425 18675.1050 5605.4435 2531.0996 -47.7787 12818.3816 0.0000 26276.0606 0.0000 79818.7541 0.0000 79818.7541 79818.7541 0.0000 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 13984.9283 18645.3156 5814.9502 2522.3455 -47.7442 12781.5060 0.0000 26277.6785 0.0000 79978.9798 0.0000 79978.9798 79978.9798 0.0000 LINE MINIMIZER BRACKET: DX 0.000111673 0.000111673 DU -196.02 160.226 DUDX -3.44024e+06 -97794.4 2.854e+06 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 13960.6184 18671.1292 5617.5132 2529.5555 -47.7752 12812.2041 0.0000 26276.2214 0.0000 79819.4666 0.0000 79819.4666 79819.4666 0.0000 LINE MINIMIZER BRACKET: DX 0.000111673 1.11673e-05 DU -196.02 0.712511 DUDX -3.44024e+06 -97794.4 224756 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 13960.4425 18673.8789 5608.8689 2530.6163 -47.7776 12816.4511 0.0000 26276.1092 0.0000 79818.5893 0.0000 79818.5893 79818.5893 0.0000 LINE MINIMIZER BRACKET: DX 3.37908e-06 7.78825e-06 DU -0.164743 0.877254 DUDX -97794.4 191.712 224756 LINE MINIMIZER REDUCING GRADIENT FROM 2.7848e+06 TO 2784.8 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 13900.3731 18632.6012 5606.1693 2509.2486 -47.7467 12729.5472 0.0000 26277.7238 0.0000 79607.9165 0.0000 79607.9165 79607.9165 0.0000 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 13889.0460 18615.9696 5771.0353 2501.5511 -47.7118 12685.4475 0.0000 26279.3885 0.0000 79694.7263 0.0000 79694.7263 79694.7263 0.0000 LINE MINIMIZER BRACKET: DX 0.00013263 0.00013263 DU -210.673 86.8098 DUDX -2.7848e+06 -478000 1.80125e+06 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 13893.9002 18627.0448 5626.7866 2506.4245 -47.7397 12716.6822 0.0000 26278.0704 0.0000 79601.1690 0.0000 79601.1690 79601.1690 0.0000 LINE MINIMIZER BRACKET: DX 2.79891e-05 0.00010464 DU -6.74753 93.5573 DUDX -478000 -3586.43 1.80125e+06 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 13892.0387 18625.2487 5636.4255 2505.5274 -47.7370 12712.3594 0.0000 26278.2007 0.0000 79602.0634 0.0000 79602.0634 79602.0634 0.0000 LINE MINIMIZER BRACKET: DX 2.79891e-05 1.0464e-05 DU -6.74753 0.894441 DUDX -478000 -3586.43 174589 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 13893.7003 18626.8583 5627.7031 2506.3309 -47.7394 12716.2380 0.0000 26278.0835 0.0000 79601.1747 0.0000 79601.1747 79601.1747 0.0000 LINE MINIMIZER BRACKET: DX 2.79891e-05 1.0464e-06 DU -6.74753 0.00570134 DUDX -478000 -3586.43 14212 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 13893.8603 18627.0076 5626.9677 2506.4059 -47.7396 12716.5938 0.0000 26278.0730 0.0000 79601.1687 0.0000 79601.1687 79601.1687 0.0000 LINE MINIMIZER BRACKET: DX 2.07686e-07 8.38719e-07 DU -0.000286653 0.00598799 DUDX -3586.43 -54.2155 14212 LINE MINIMIZER REDUCING GRADIENT FROM 3.47757e+06 TO 3477.57 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 13856.6791 18598.6615 5673.9563 2509.8268 -47.7229 12624.6990 0.0000 26279.7341 0.0000 79495.8340 0.0000 79495.8340 79495.8340 0.0000 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 13870.5460 18590.8904 6098.6369 2543.1061 -47.7013 12570.7647 0.0000 26281.4620 0.0000 79907.7048 0.0000 79907.7048 79907.7048 0.0000 LINE MINIMIZER BRACKET: DX 0.000103458 0.000103458 DU -105.335 411.871 DUDX -3.47757e+06 1.49267e+06 6.14276e+06 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 13862.4161 18604.8724 5620.8671 2506.0445 -47.7283 12648.0567 0.0000 26279.2345 0.0000 79473.7630 0.0000 79473.7630 79473.7630 0.0000 LINE MINIMIZER BRACKET: DX 7.27054e-05 3.07529e-05 DU -127.406 22.071 DUDX -3.47757e+06 -51683.5 1.49267e+06 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 13861.6399 18604.1692 5624.5998 2506.3029 -47.7278 12645.5705 0.0000 26279.2842 0.0000 79473.8386 0.0000 79473.8386 79473.8386 0.0000 LINE MINIMIZER BRACKET: DX 7.27054e-05 3.07529e-06 DU -127.406 0.0755895 DUDX -3.47757e+06 -51683.5 100977 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 13862.1481 18604.6320 5622.0931 2506.1292 -47.7282 12647.2105 0.0000 26279.2514 0.0000 79473.7361 0.0000 79473.7361 79473.7361 0.0000 LINE MINIMIZER BRACKET: DX 1.04206e-06 2.03323e-06 DU -0.0269467 0.102536 DUDX -51683.5 -14.4516 100977 LINE MINIMIZER REDUCING GRADIENT FROM 4.64613e+06 TO 4646.13 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 13852.0747 18580.7089 5585.2570 2488.7875 -47.7244 12551.7948 0.0000 26280.6824 0.0000 79291.5809 0.0000 79291.5809 79291.5809 0.0000 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 13895.4132 18580.3078 5792.1990 2486.9410 -47.7174 12492.9020 0.0000 26282.2273 0.0000 79482.2730 0.0000 79482.2730 79482.2730 0.0000 LINE MINIMIZER BRACKET: DX 7.67067e-05 7.67067e-05 DU -182.155 190.692 DUDX -4.64613e+06 -42352 4.9555e+06 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 13854.0258 18579.6198 5594.3801 2487.7818 -47.7238 12544.2538 0.0000 26280.8317 0.0000 79293.1693 0.0000 79293.1693 79293.1693 0.0000 LINE MINIMIZER BRACKET: DX 7.67067e-05 7.67067e-06 DU -182.155 1.58838 DUDX -4.64613e+06 -42352 457705 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 13852.2459 18580.5895 5586.0551 2488.6797 -47.7243 12551.0243 0.0000 26280.6973 0.0000 79291.5675 0.0000 79291.5675 79291.5675 0.0000 LINE MINIMIZER BRACKET: DX 7.67067e-07 6.9036e-06 DU -0.0134511 1.60183 DUDX -42352 7314.87 457705 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 13852.2204 18580.6069 5585.9361 2488.6955 -47.7243 12551.1375 0.0000 26280.6951 0.0000 79291.5671 0.0000 79291.5671 79291.5671 0.0000 LINE MINIMIZER BRACKET: DX 6.54173e-07 1.12894e-07 DU -0.0138201 0.000368949 DUDX -42352 0.102595 7314.87 LINE MINIMIZER REDUCING GRADIENT FROM 2.92939e+06 TO 2929.39 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 13843.3951 18554.4812 5607.9454 2494.7983 -47.7167 12444.5145 0.0000 26282.8658 0.0000 79180.2836 0.0000 79180.2836 79180.2836 0.0000 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 13889.0594 18551.8536 5908.1726 2519.9952 -47.7061 12375.3687 0.0000 26285.1351 0.0000 79481.8784 0.0000 79481.8784 79481.8784 0.0000 LINE MINIMIZER BRACKET: DX 0.000122642 0.000122642 DU -111.284 301.595 DUDX -2.92939e+06 923655 3.88016e+06 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 13840.5343 18558.8779 5572.2836 2491.0551 -47.7189 12467.8846 0.0000 26282.3097 0.0000 79165.2264 0.0000 79165.2264 79165.2264 0.0000 LINE MINIMIZER BRACKET: DX 9.17093e-05 3.09331e-05 DU -126.341 15.0572 DUDX -2.92939e+06 37603.5 923655 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 13840.3474 18560.4665 5565.4319 2490.2032 -47.7195 12475.2695 0.0000 26282.1461 0.0000 79166.1452 0.0000 79166.1452 79166.1452 0.0000 LINE MINIMIZER BRACKET: DX 9.17093e-06 3.09331e-05 DU -0.918793 15.0572 DUDX -238895 37603.5 923655 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 13840.4910 18559.0871 5571.2447 2490.9315 -47.7190 12468.8800 0.0000 26282.2874 0.0000 79165.2027 0.0000 79165.2027 79165.2027 0.0000 LINE MINIMIZER BRACKET: DX 7.91952e-06 1.2514e-06 DU -0.942457 0.0236639 DUDX -238895 219.381 37603.5 LINE MINIMIZER REDUCING GRADIENT FROM 5.3868e+06 TO 5386.8 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 13807.3498 18539.6771 5624.2986 2479.6742 -47.7395 12366.2792 0.0000 26284.5451 0.0000 79054.0845 0.0000 79054.0845 79054.0845 0.0000 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 13824.8719 18543.3316 5961.9207 2494.8733 -47.7588 12313.0698 0.0000 26286.9112 0.0000 79377.2197 0.0000 79377.2197 79377.2197 0.0000 LINE MINIMIZER BRACKET: DX 8.27353e-05 8.27353e-05 DU -111.118 323.135 DUDX -5.3868e+06 1.56006e+06 6.29593e+06 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 13811.3819 18542.8243 5575.3165 2479.2680 -47.7341 12389.1905 0.0000 26283.9282 0.0000 79034.1753 0.0000 79034.1753 79034.1753 0.0000 LINE MINIMIZER BRACKET: DX 6.05054e-05 2.22299e-05 DU -131.027 19.9092 DUDX -5.3868e+06 207244 1.56006e+06 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 13813.1045 18543.9644 5565.4948 2479.5006 -47.7326 12396.0268 0.0000 26283.7617 0.0000 79034.1202 0.0000 79034.1202 79034.1202 0.0000 LINE MINIMIZER BRACKET: DX 5.44548e-05 6.05054e-06 DU -131.083 0.0551127 DUDX -5.3868e+06 -191917 207244 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 13812.2490 18543.4054 5569.9817 2479.3694 -47.7333 12392.7318 0.0000 26283.8412 0.0000 79033.8452 0.0000 79033.8452 79033.8452 0.0000 LINE MINIMIZER BRACKET: DX 2.88819e-06 3.16235e-06 DU -0.274946 0.330059 DUDX -191917 809.118 207244 LINE MINIMIZER REDUCING GRADIENT FROM 3.5719e+06 TO 3571.9 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 13749.3032 18525.6093 5570.2639 2479.9194 -47.7759 12287.1619 0.0000 26286.3464 0.0000 78850.8281 0.0000 78850.8281 78850.8281 0.0000 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 13741.3853 18538.6731 5857.1943 2495.6665 -47.8115 12237.4985 0.0000 26288.9287 0.0000 79111.5350 0.0000 79111.5350 79111.5350 0.0000 LINE MINIMIZER BRACKET: DX 0.000127705 0.000127705 DU -183.017 260.707 DUDX -3.5719e+06 368424 3.69697e+06 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 13753.2640 18526.0317 5556.0835 2479.1769 -47.7718 12295.4333 0.0000 26286.0869 0.0000 78848.3043 0.0000 78848.3043 78848.3043 0.0000 LINE MINIMIZER BRACKET: DX 0.000114647 1.3058e-05 DU -185.541 2.52381 DUDX -3.5719e+06 17563.5 368424 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 13757.2123 18526.6691 5546.0850 2478.6534 -47.7682 12303.1722 0.0000 26285.8596 0.0000 78849.8834 0.0000 78849.8834 78849.8834 0.0000 LINE MINIMIZER BRACKET: DX 1.14647e-05 1.3058e-05 DU -1.57912 2.52381 DUDX -293570 17563.5 368424 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 13753.6390 18526.0842 5554.9798 2479.1191 -47.7715 12296.1871 0.0000 26286.0640 0.0000 78848.3019 0.0000 78848.3019 78848.3019 0.0000 LINE MINIMIZER BRACKET: DX 1.03182e-05 1.14647e-06 DU -1.58156 0.0024362 DUDX -293570 -13412 17563.5 LINE MINIMIZER REDUCING GRADIENT FROM 3.07419e+06 TO 3074.19 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 13710.2333 18484.1816 5634.1996 2459.6173 -47.8273 12217.7506 0.0000 26288.8626 0.0000 78747.0177 0.0000 78747.0177 78747.0177 0.0000 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 13736.6677 18475.6768 6149.8529 2465.4506 -47.8735 12201.3040 0.0000 26291.7250 0.0000 79272.8035 0.0000 79272.8035 79272.8035 0.0000 LINE MINIMIZER BRACKET: DX 0.000153035 0.000153035 DU -101.284 525.786 DUDX -3.07419e+06 1.50074e+06 5.3724e+06 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 13717.5498 18495.0209 5551.4562 2463.5333 -47.8090 12238.1659 0.0000 26287.8842 0.0000 78705.8014 0.0000 78705.8014 78705.8014 0.0000 LINE MINIMIZER BRACKET: DX 9.99347e-05 5.30999e-05 DU -142.501 41.2163 DUDX -3.07419e+06 36655.9 1.50074e+06 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 13719.8542 18497.5033 5542.1656 2464.6088 -47.8054 12242.8229 0.0000 26287.7010 0.0000 78706.8504 0.0000 78706.8504 78706.8504 0.0000 LINE MINIMIZER BRACKET: DX 9.99347e-06 5.30999e-05 DU -1.04903 41.2163 DUDX -247126 36655.9 1.50074e+06 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 13717.8315 18495.3343 5550.1392 2463.6664 -47.8085 12238.7541 0.0000 26287.8605 0.0000 78705.7776 0.0000 78705.7776 78705.7776 0.0000 LINE MINIMIZER BRACKET: DX 8.70022e-06 1.29325e-06 DU -1.07279 0.0237618 DUDX -247126 104.913 36655.9 LINE MINIMIZER REDUCING GRADIENT FROM 4.44344e+06 TO 4443.44 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 13669.7289 18445.8339 5668.5530 2447.0778 -47.8564 12164.8363 0.0000 26291.0096 0.0000 78639.1831 0.0000 78639.1831 78639.1831 0.0000 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 13698.6626 18429.2599 6248.0895 2456.7591 -47.8950 12154.4243 0.0000 26294.2698 0.0000 79233.5702 0.0000 79233.5702 79233.5702 0.0000 LINE MINIMIZER BRACKET: DX 0.000104291 0.000104291 DU -66.5945 594.387 DUDX -4.44344e+06 2.83756e+06 8.05962e+06 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 13680.1989 18462.2064 5555.6312 2450.5855 -47.8379 12187.6424 0.0000 26289.7106 0.0000 78578.1370 0.0000 78578.1370 78578.1370 0.0000 LINE MINIMIZER BRACKET: DX 6.17246e-05 4.25667e-05 DU -127.641 61.0461 DUDX -4.44344e+06 5073.67 2.83756e+06 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 13682.7714 18465.0225 5546.6340 2451.4763 -47.8351 12191.8005 0.0000 26289.5237 0.0000 78579.3934 0.0000 78579.3934 78579.3934 0.0000 LINE MINIMIZER BRACKET: DX 6.17246e-06 4.25667e-05 DU -1.25639 61.0461 DUDX -412194 5073.67 2.83756e+06 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 13680.4442 18462.4830 5554.6465 2450.6703 -47.8377 12188.0486 0.0000 26289.6918 0.0000 78578.1467 0.0000 78578.1467 78578.1467 0.0000 LINE MINIMIZER BRACKET: DX 6.17246e-07 4.25667e-05 DU -0.00972123 61.0461 DUDX -36648.8 5073.67 2.83756e+06 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 13680.2286 18462.2401 5555.5102 2450.5958 -47.8379 12187.6917 0.0000 26289.7082 0.0000 78578.1368 0.0000 78578.1368 78578.1368 0.0000 LINE MINIMIZER BRACKET: DX 5.42048e-07 7.5198e-08 DU -0.00995379 0.000232563 DUDX -36648.8 -9.21452 5073.67 LINE MINIMIZER REDUCING GRADIENT FROM 4.54631e+06 TO 4546.31 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 13646.4770 18418.3384 5796.2510 2457.8657 -47.8979 12096.5490 0.0000 26293.0131 0.0000 78660.5962 0.0000 78660.5962 78660.5962 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000102625 DU 0 82.4595 DUDX -4.54631e+06 -4.54631e+06 4.18258e+06 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 13656.4733 18439.8340 5569.2296 2449.8220 -47.8644 12141.3970 0.0000 26291.0974 0.0000 78499.9888 0.0000 78499.9888 78499.9888 0.0000 LINE MINIMIZER BRACKET: DX 4.36058e-05 5.90193e-05 DU -78.148 160.607 DUDX -4.54631e+06 618102 4.18258e+06 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 13658.7458 18442.4241 5557.6431 2449.5002 -47.8611 12146.7195 0.0000 26290.9182 0.0000 78498.0897 0.0000 78498.0897 78498.0897 0.0000 LINE MINIMIZER BRACKET: DX 3.80145e-05 5.59129e-06 DU -80.0471 1.89909 DUDX -4.54631e+06 54979.2 618102 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 13660.4211 18444.2343 5551.2623 2449.3449 -47.8588 12150.4421 0.0000 26290.7964 0.0000 78498.6423 0.0000 78498.6423 78498.6423 0.0000 LINE MINIMIZER BRACKET: DX 3.80145e-06 5.59129e-06 DU -0.552641 1.89909 DUDX -348324 54979.2 618102 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 13658.9694 18442.6701 5556.6940 2449.4757 -47.8608 12147.2253 0.0000 26290.9014 0.0000 78498.0751 0.0000 78498.0751 78498.0751 0.0000 LINE MINIMIZER BRACKET: DX 3.27987e-06 5.21574e-07 DU -0.567215 0.0145738 DUDX -348324 574.195 54979.2 LINE MINIMIZER REDUCING GRADIENT FROM 4.97821e+06 TO 4978.21 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 13630.6018 18393.7643 5553.4435 2441.3511 -47.8723 12036.2689 0.0000 26293.8609 0.0000 78301.4181 0.0000 78301.4181 78301.4181 0.0000 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 13676.0108 18388.1805 5807.8490 2453.8592 -47.8763 12000.7177 0.0000 26296.9173 0.0000 78575.6583 0.0000 78575.6583 78575.6583 0.0000 LINE MINIMIZER BRACKET: DX 9.53489e-05 9.53489e-05 DU -196.657 274.24 DUDX -4.97821e+06 470453 5.27455e+06 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 13630.1816 18396.7381 5541.3035 2441.1616 -47.8715 12044.1854 0.0000 26293.5604 0.0000 78299.2591 0.0000 78299.2591 78299.2591 0.0000 LINE MINIMIZER BRACKET: DX 8.5814e-05 9.53489e-06 DU -198.816 2.15898 DUDX -4.97821e+06 -18217.2 470453 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 13630.1906 18396.4212 5542.4026 2441.1713 -47.8716 12043.3605 0.0000 26293.5905 0.0000 78299.2652 0.0000 78299.2652 78299.2652 0.0000 LINE MINIMIZER BRACKET: DX 8.5814e-05 9.53489e-07 DU -198.816 0.00604686 DUDX -4.97821e+06 -18217.2 30820.4 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 13630.1841 18396.6201 5541.7082 2441.1650 -47.8715 12043.8786 0.0000 26293.5716 0.0000 78299.2559 0.0000 78299.2559 78299.2559 0.0000 LINE MINIMIZER BRACKET: DX 3.53636e-07 5.99853e-07 DU -0.00318956 0.00923642 DUDX -18217.2 -25.0972 30820.4 LINE MINIMIZER REDUCING GRADIENT FROM 3.64879e+06 TO 3648.79 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 13635.3792 18354.7058 5587.1569 2451.3641 -47.8807 11930.9518 0.0000 26296.9579 0.0000 78208.6350 0.0000 78208.6350 78208.6350 0.0000 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 13727.4721 18361.7178 6027.4214 2478.1984 -47.8830 11899.1452 0.0000 26300.4284 0.0000 78746.5005 0.0000 78746.5005 78746.5005 0.0000 LINE MINIMIZER BRACKET: DX 0.000139494 0.000139494 DU -90.6209 537.865 DUDX -3.64879e+06 1.82761e+06 5.67498e+06 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 13623.5446 18364.7167 5513.6004 2445.5337 -47.8781 11963.7992 0.0000 26295.6985 0.0000 78159.0150 0.0000 78159.0150 78159.0150 0.0000 LINE MINIMIZER BRACKET: DX 8.80375e-05 5.14562e-05 DU -140.241 49.62 DUDX -3.64879e+06 68985.8 1.82761e+06 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 13622.6886 18367.0782 5507.2007 2444.7715 -47.8775 11970.4704 0.0000 26295.4841 0.0000 78159.8159 0.0000 78159.8159 78159.8159 0.0000 LINE MINIMIZER BRACKET: DX 8.80375e-06 5.14562e-05 DU -0.800859 49.62 DUDX -251893 68985.8 1.82761e+06 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 13623.3312 18365.2101 5512.0580 2445.3634 -47.8780 11965.2122 0.0000 26295.6522 0.0000 78158.9491 0.0000 78158.9491 78158.9491 0.0000 LINE MINIMIZER BRACKET: DX 6.90528e-06 1.89847e-06 DU -0.866737 0.065878 DUDX -251893 285.847 68985.8 LINE MINIMIZER REDUCING GRADIENT FROM 3.64184e+06 TO 3641.84 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 13608.9877 18322.2226 5515.5230 2455.4571 -47.8404 11846.3278 0.0000 26298.7074 0.0000 77999.3852 0.0000 77999.3852 77999.3852 0.0000 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 13670.1499 18320.0708 5789.7064 2484.9388 -47.7976 11791.6623 0.0000 26301.7712 0.0000 78310.5019 0.0000 78310.5019 78310.5019 0.0000 LINE MINIMIZER BRACKET: DX 0.000128184 0.000128184 DU -159.564 311.117 DUDX -3.64184e+06 610792 4.22774e+06 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 13606.2537 18326.4822 5495.7728 2452.4662 -47.8470 11861.5760 0.0000 26298.2035 0.0000 77992.9073 0.0000 77992.9073 77992.9073 0.0000 LINE MINIMIZER BRACKET: DX 0.000107087 2.10966e-05 DU -166.042 6.47789 DUDX -3.64184e+06 2871.26 610792 LINE MINIMIZER REDUCING GRADIENT FROM 3.35138e+06 TO 3351.38 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 13597.0489 18294.2533 5487.7172 2447.5371 -47.8327 11748.6822 0.0000 26300.4311 0.0000 77827.8371 0.0000 77827.8371 77827.8371 0.0000 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 13652.8946 18297.0800 5708.1072 2457.2801 -47.8138 11684.4765 0.0000 26302.7051 0.0000 78054.7298 0.0000 78054.7298 78054.7298 0.0000 LINE MINIMIZER BRACKET: DX 0.000127559 0.000127559 DU -165.07 226.893 DUDX -3.35138e+06 225414 3.36929e+06 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 13595.0828 18295.8950 5478.3840 2447.3952 -47.8343 11757.7888 0.0000 26300.2060 0.0000 77826.9175 0.0000 77826.9175 77826.9175 0.0000 LINE MINIMIZER BRACKET: DX 0.000114803 1.27559e-05 DU -165.99 0.919696 DUDX -3.35138e+06 -81093.1 225414 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 13595.5401 18295.4264 5480.6323 2447.4187 -47.8339 11755.3314 0.0000 26300.2656 0.0000 77826.7805 0.0000 77826.7805 77826.7805 0.0000 LINE MINIMIZER BRACKET: DX 3.3762e-06 9.37972e-06 DU -0.136946 1.05664 DUDX -81093.1 -43.2068 225414 LINE MINIMIZER REDUCING GRADIENT FROM 3.55681e+06 TO 3556.81 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 13589.0576 18250.5376 5468.2703 2435.3281 -47.8456 11661.0151 0.0000 26302.1128 0.0000 77658.4759 0.0000 77658.4759 77658.4759 0.0000 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 13636.9537 18232.8078 5671.1488 2439.3617 -47.8538 11607.5977 0.0000 26303.9950 0.0000 77844.0110 0.0000 77844.0110 77844.0110 0.0000 LINE MINIMIZER BRACKET: DX 0.000108561 0.000108561 DU -168.305 185.535 DUDX -3.55681e+06 30002.6 3.44646e+06 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 13587.2916 18253.8096 5460.2278 2435.8613 -47.8446 11668.6364 0.0000 26301.9264 0.0000 77659.9085 0.0000 77659.9085 77659.9085 0.0000 LINE MINIMIZER BRACKET: DX 1.08561e-05 0.000108561 DU -1.43266 185.535 DUDX -293452 30002.6 3.44646e+06 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 13588.8566 18250.8526 5467.3699 2435.3743 -47.8455 11661.7589 0.0000 26302.0941 0.0000 77658.4609 0.0000 77658.4609 77658.4609 0.0000 LINE MINIMIZER BRACKET: DX 9.77047e-06 1.08561e-06 DU -1.44764 0.0149816 DUDX -293452 -2475.57 30002.6 LINE MINIMIZER REDUCING GRADIENT FROM 3.79495e+06 TO 3794.95 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 13579.8560 18202.4197 5476.8258 2431.6864 -47.8619 11595.5717 0.0000 26303.8180 0.0000 77542.3158 0.0000 77542.3158 77542.3158 0.0000 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 13597.9106 18169.2035 5644.2055 2437.5885 -47.8758 11558.5241 0.0000 26305.5601 0.0000 77665.1165 0.0000 77665.1165 77665.1165 0.0000 LINE MINIMIZER BRACKET: DX 8.06095e-05 8.06095e-05 DU -116.145 122.801 DUDX -3.79495e+06 216559 2.68103e+06 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 13579.5473 18206.6061 5467.3765 2431.5770 -47.8604 11600.8896 0.0000 26303.6448 0.0000 77541.7809 0.0000 77541.7809 77541.7809 0.0000 LINE MINIMIZER BRACKET: DX 7.25486e-05 8.06095e-06 DU -116.68 0.534854 DUDX -3.79495e+06 -85728.7 216559 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 13579.6070 18205.4109 5469.8743 2431.5979 -47.8608 11599.3615 0.0000 26303.6936 0.0000 77541.6844 0.0000 77541.6844 77541.6844 0.0000 LINE MINIMIZER BRACKET: DX 2.27201e-06 5.78894e-06 DU -0.0965347 0.631389 DUDX -85728.7 611.211 216559 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.22886e+06 TO 5228.86 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 13547.4256 18165.8207 5507.5187 2429.9740 -47.8213 11568.8499 0.0000 26303.3298 0.0000 77475.0974 0.0000 77475.0974 77475.0974 0.0000 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 13530.9645 18125.5651 5815.0115 2437.4759 -47.7842 11568.4489 0.0000 26302.9962 0.0000 77732.6780 0.0000 77732.6780 77732.6780 0.0000 LINE MINIMIZER BRACKET: DX 8.14835e-05 8.14835e-05 DU -66.587 257.581 DUDX -5.22886e+06 1.95612e+06 4.20654e+06 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 13557.0216 18180.3191 5439.7514 2428.6829 -47.8350 11576.5595 0.0000 26303.4557 0.0000 77437.9554 0.0000 77437.9554 77437.9554 0.0000 LINE MINIMIZER BRACKET: DX 5.27468e-05 2.87368e-05 DU -103.729 37.142 DUDX -5.22886e+06 491033 1.95612e+06 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 13558.9920 18182.9478 5431.8155 2428.5902 -47.8376 11578.3471 0.0000 26303.4792 0.0000 77436.3343 0.0000 77436.3343 77436.3343 0.0000 LINE MINIMIZER BRACKET: DX 4.74721e-05 5.27468e-06 DU -105.35 1.62111 DUDX -5.22886e+06 117366 491033 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 13560.8203 18185.2986 5426.2519 2428.5587 -47.8398 11580.0518 0.0000 26303.5003 0.0000 77436.6417 0.0000 77436.6417 77436.6417 0.0000 LINE MINIMIZER BRACKET: DX 4.74721e-06 5.27468e-06 DU -0.307398 1.62111 DUDX -252366 117366 491033 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 13559.5754 18183.7070 5429.8517 2428.5744 -47.8383 11578.8865 0.0000 26303.4860 0.0000 77436.2427 0.0000 77436.2427 77436.2427 0.0000 LINE MINIMIZER BRACKET: DX 3.21755e-06 1.52966e-06 DU -0.39901 0.0916112 DUDX -252366 1801.25 117366 LINE MINIMIZER REDUCING GRADIENT FROM 2.95111e+06 TO 2951.11 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 13486.2893 18111.4983 5477.2702 2430.9256 -47.8368 11511.2242 0.0000 26303.1234 0.0000 77272.4944 0.0000 77272.4944 77272.4944 0.0000 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 13468.0271 18054.4079 5800.2643 2447.6696 -47.8391 11517.9343 0.0000 26302.7581 0.0000 77543.2222 0.0000 77543.2222 77543.2222 0.0000 LINE MINIMIZER BRACKET: DX 0.000144915 0.000144915 DU -163.748 270.728 DUDX -2.95111e+06 457423 3.24177e+06 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 13493.4203 18120.9954 5451.5005 2429.5855 -47.8367 11516.5425 0.0000 26303.1759 0.0000 77267.3834 0.0000 77267.3834 77267.3834 0.0000 LINE MINIMIZER BRACKET: DX 0.000124035 2.08795e-05 DU -168.859 5.111 DUDX -2.95111e+06 30440.8 457423 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 13498.1989 18126.7858 5438.9150 2428.9303 -47.8368 11520.4068 0.0000 26303.2071 0.0000 77268.6072 0.0000 77268.6072 77268.6072 0.0000 LINE MINIMIZER BRACKET: DX 1.24035e-05 2.08795e-05 DU -1.22385 5.111 DUDX -228529 30440.8 457423 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 13493.9626 18121.6723 5449.9098 2429.5027 -47.8367 11516.9708 0.0000 26303.1796 0.0000 77267.3610 0.0000 77267.3610 77267.3610 0.0000 LINE MINIMIZER BRACKET: DX 1.09413e-05 1.46222e-06 DU -1.24624 0.0223862 DUDX -228529 137.19 30440.8 LINE MINIMIZER REDUCING GRADIENT FROM 3.11133e+06 TO 3111.33 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 13436.9052 18033.1920 5461.1802 2420.1500 -47.8532 11457.9927 0.0000 26302.7201 0.0000 77064.2871 0.0000 77064.2871 77064.2871 0.0000 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 13439.4949 17962.3985 5682.2471 2419.6070 -47.8692 11444.5054 0.0000 26302.2691 0.0000 77202.6528 0.0000 77202.6528 77202.6528 0.0000 LINE MINIMIZER BRACKET: DX 0.000125393 0.000125393 DU -203.074 138.366 DUDX -3.11133e+06 -176103 2.27498e+06 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 13434.4977 18025.3023 5474.7855 2419.7092 -47.8548 11454.6810 0.0000 26302.6746 0.0000 77063.7956 0.0000 77063.7956 77063.7956 0.0000 LINE MINIMIZER BRACKET: DX 1.25393e-05 0.000112853 DU -0.491492 138.857 DUDX -176103 96818 2.27498e+06 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 13435.2863 18028.0901 5469.7010 2419.8561 -47.8542 11455.8086 0.0000 26302.6907 0.0000 77063.5786 0.0000 77063.5786 77063.5786 0.0000 LINE MINIMIZER BRACKET: DX 8.07641e-06 4.46287e-06 DU -0.708511 0.21702 DUDX -176103 303.358 96818 LINE MINIMIZER REDUCING GRADIENT FROM 3.16285e+06 TO 3162.85 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 13410.0773 17949.3514 5443.8459 2402.2547 -47.8289 11397.6400 0.0000 26301.8947 0.0000 76857.2350 0.0000 76857.2350 76857.2350 0.0000 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 13443.0168 17891.8011 5646.9444 2394.8782 -47.8024 11381.6123 0.0000 26301.1188 0.0000 77011.5693 0.0000 77011.5693 77011.5693 0.0000 LINE MINIMIZER BRACKET: DX 0.000122722 0.000122722 DU -206.344 154.334 DUDX -3.16285e+06 -224153 2.73038e+06 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 13410.7320 17942.6556 5453.7295 2401.0564 -47.8263 11394.1404 0.0000 26301.8163 0.0000 76856.3039 0.0000 76856.3039 76856.3039 0.0000 LINE MINIMIZER BRACKET: DX 1.22722e-05 0.00011045 DU -0.931156 155.265 DUDX -224153 72470 2.73038e+06 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 13410.5183 17944.2716 5451.1005 2401.3397 -47.8269 11394.9567 0.0000 26301.8354 0.0000 76856.1953 0.0000 76856.1953 76856.1953 0.0000 LINE MINIMIZER BRACKET: DX 9.2746e-06 2.99764e-06 DU -1.03977 0.108617 DUDX -224153 -21.1201 72470 LINE MINIMIZER REDUCING GRADIENT FROM 2.30997e+06 TO 2309.97 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 13391.1052 17860.6216 5494.3630 2400.9965 -47.7805 11357.1073 0.0000 26301.4571 0.0000 76757.8702 0.0000 76757.8702 76757.8702 0.0000 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 13434.1243 17798.8699 5902.7743 2422.0050 -47.7356 11374.3287 0.0000 26301.0651 0.0000 77185.4318 0.0000 77185.4318 77185.4318 0.0000 LINE MINIMIZER BRACKET: DX 0.000166963 0.000166963 DU -98.325 427.562 DUDX -2.30997e+06 1.07093e+06 3.94631e+06 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 13390.5760 17885.2580 5436.7769 2398.7736 -47.7953 11363.0434 0.0000 26301.5809 0.0000 76728.2135 0.0000 76728.2135 76728.2135 0.0000 LINE MINIMIZER BRACKET: DX 0.0001131 5.38624e-05 DU -127.982 29.6567 DUDX -2.30997e+06 21062.6 1.07093e+06 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 13391.2883 17890.7166 5429.8278 2398.5915 -47.7985 11365.0274 0.0000 26301.6067 0.0000 76729.2598 0.0000 76729.2598 76729.2598 0.0000 LINE MINIMIZER BRACKET: DX 1.131e-05 5.38624e-05 DU -1.0463 29.6567 DUDX -206425 21062.6 1.07093e+06 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 13390.6344 17885.7994 5435.9997 2398.7509 -47.7956 11363.2301 0.0000 26301.5835 0.0000 76728.2024 0.0000 76728.2024 76728.2024 0.0000 LINE MINIMIZER BRACKET: DX 1.0179e-05 1.131e-06 DU -1.05736 0.0110617 DUDX -206425 -1591.87 21062.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.45176e+06 TO 2451.76 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 13370.9762 17816.1980 5431.8606 2395.3176 -47.7844 11325.0494 0.0000 26301.1797 0.0000 76592.7972 0.0000 76592.7972 76592.7972 0.0000 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 13393.1743 17769.0266 5666.3630 2404.8194 -47.7753 11321.4700 0.0000 26300.7930 0.0000 76807.8710 0.0000 76807.8710 76807.8710 0.0000 LINE MINIMIZER BRACKET: DX 0.00013514 0.00013514 DU -135.405 215.074 DUDX -2.45176e+06 358228 2.76223e+06 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 13371.1632 17824.1068 5417.6891 2395.0481 -47.7858 11328.0446 0.0000 26301.2319 0.0000 76589.4980 0.0000 76589.4980 76589.4980 0.0000 LINE MINIMIZER BRACKET: DX 0.000117344 1.77955e-05 DU -138.704 3.29918 DUDX -2.45176e+06 11513.9 358228 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 13371.6839 17829.5333 5410.6838 2394.9919 -47.7867 11330.3488 0.0000 26301.2664 0.0000 76590.7214 0.0000 76590.7214 76590.7214 0.0000 LINE MINIMIZER BRACKET: DX 1.17344e-05 1.77955e-05 DU -1.22342 3.29918 DUDX -220476 11513.9 358228 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 13371.2010 17824.6419 5416.9042 2395.0381 -47.7858 11328.2632 0.0000 26301.2354 0.0000 76589.4980 0.0000 76589.4980 76589.4980 0.0000 LINE MINIMIZER BRACKET: DX 1.17344e-06 1.77955e-05 DU -4.18391e-05 3.29918 DUDX -11566.6 11513.9 358228 LINE MINIMIZER REDUCING GRADIENT FROM 1.96865e+06 TO 1968.65 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 13352.2826 17777.5234 5446.9495 2386.3154 -47.8101 11276.0848 0.0000 26301.0392 0.0000 76492.3847 0.0000 76492.3847 76492.3847 0.0000 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 13377.7974 17751.3837 5785.0292 2397.1534 -47.8347 11253.6924 0.0000 26300.8300 0.0000 76818.0516 0.0000 76818.0516 76818.0516 0.0000 LINE MINIMIZER BRACKET: DX 0.000149978 0.000149978 DU -97.1134 325.667 DUDX -1.96865e+06 684793 3.77857e+06 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 13352.9265 17787.5720 5412.3151 2386.8815 -47.8039 11286.6428 0.0000 26301.0907 0.0000 76479.6248 0.0000 76479.6248 76479.6248 0.0000 LINE MINIMIZER BRACKET: DX 0.000111434 3.85435e-05 DU -109.873 12.7599 DUDX -1.96865e+06 -18439.3 684793 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 13352.7304 17786.5040 5414.9030 2386.7698 -47.8045 11285.4987 0.0000 26301.0856 0.0000 76479.6870 0.0000 76479.6870 76479.6870 0.0000 LINE MINIMIZER BRACKET: DX 0.000111434 3.85435e-06 DU -109.873 0.0622681 DUDX -1.96865e+06 -18439.3 50770.2 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 13352.8714 17787.2860 5412.9861 2386.8505 -47.8040 11286.3360 0.0000 26301.0893 0.0000 76479.6153 0.0000 76479.6153 76479.6153 0.0000 LINE MINIMIZER BRACKET: DX 1.02721e-06 2.82715e-06 DU -0.00948908 0.0717572 DUDX -18439.3 -17.1101 50770.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.75376e+06 TO 1753.76 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 13333.0004 17730.5455 5453.9053 2380.5697 -47.8081 11252.9131 0.0000 26301.2647 0.0000 76404.3905 0.0000 76404.3905 76404.3905 0.0000 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 13350.9167 17691.8356 5764.2438 2390.2821 -47.8107 11249.0786 0.0000 26301.4446 0.0000 76699.9906 0.0000 76699.9906 76699.9906 0.0000 LINE MINIMIZER BRACKET: DX 0.00015483 0.00015483 DU -75.2247 295.6 DUDX -1.75376e+06 730532 3.03744e+06 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 13335.0159 17745.6632 5412.7952 2380.7837 -47.8070 11259.8468 0.0000 26301.2118 0.0000 76387.5096 0.0000 76387.5096 76387.5096 0.0000 LINE MINIMIZER BRACKET: DX 0.000108336 4.64935e-05 DU -92.1057 16.881 DUDX -1.75376e+06 -4749.58 730532 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 13334.6614 17744.0780 5415.7783 2380.6969 -47.8071 11259.0339 0.0000 26301.2171 0.0000 76387.6584 0.0000 76387.6584 76387.6584 0.0000 LINE MINIMIZER BRACKET: DX 0.000108336 4.64935e-06 DU -92.1057 0.148809 DUDX -1.75376e+06 -4749.58 68768.4 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 13334.9789 17745.5039 5413.0822 2380.7744 -47.8070 11259.7643 0.0000 26301.2122 0.0000 76387.5090 0.0000 76387.5090 76387.5090 0.0000 LINE MINIMIZER BRACKET: DX 4.64935e-07 4.18441e-06 DU -0.000557087 0.149366 DUDX -4749.58 2599.34 68768.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.95075e+06 TO 1950.75 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 13311.3327 17683.8945 5421.3933 2377.8689 -47.8338 11249.7890 0.0000 26301.4000 0.0000 76297.8446 0.0000 76297.8446 76297.8446 0.0000 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 13321.4290 17638.5990 5662.6297 2387.2434 -47.8609 11267.2862 0.0000 26301.5979 0.0000 76530.9243 0.0000 76530.9243 76530.9243 0.0000 LINE MINIMIZER BRACKET: DX 0.000134684 0.000134684 DU -89.6644 233.08 DUDX -1.95075e+06 543461 2.90229e+06 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 13313.6966 17696.3026 5398.9399 2377.4633 -47.8277 11249.6696 0.0000 26301.3575 0.0000 76289.6018 0.0000 76289.6018 76289.6018 0.0000 LINE MINIMIZER BRACKET: DX 0.000104418 3.02661e-05 DU -97.9072 8.24282 DUDX -1.95075e+06 867.103 543461 LINE MINIMIZER REDUCING GRADIENT FROM 1.62537e+06 TO 1625.37 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 13275.9657 17636.2322 5401.0189 2367.0839 -47.8373 11240.2908 0.0000 26301.3724 0.0000 76174.1266 0.0000 76174.1266 76174.1266 0.0000 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 13280.9469 17596.8230 5574.1268 2369.1886 -47.8447 11263.5323 0.0000 26301.4285 0.0000 76338.2015 0.0000 76338.2015 76338.2015 0.0000 LINE MINIMIZER BRACKET: DX 0.000163672 0.000163672 DU -115.475 164.075 DUDX -1.62537e+06 159964 1.83582e+06 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 13277.8120 17641.3075 5392.9206 2367.5683 -47.8364 11239.7699 0.0000 26301.3691 0.0000 76172.9109 0.0000 76172.9109 76172.9109 0.0000 LINE MINIMIZER BRACKET: DX 0.000147305 1.63672e-05 DU -116.691 1.21575 DUDX -1.62537e+06 -11534.5 159964 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 13277.6081 17640.7907 5393.6527 2367.5142 -47.8365 11239.8074 0.0000 26301.3695 0.0000 76172.9061 0.0000 76172.9061 76172.9061 0.0000 LINE MINIMIZER BRACKET: DX 1.63672e-06 1.47305e-05 DU -0.00474365 1.22049 DUDX -11534.5 5650.22 159964 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 13277.6750 17640.9612 5393.4088 2367.5320 -47.8365 11239.7946 0.0000 26301.3694 0.0000 76172.9046 0.0000 76172.9046 76172.9046 0.0000 LINE MINIMIZER BRACKET: DX 1.09582e-06 5.40906e-07 DU -0.00628983 0.00154619 DUDX -11534.5 -28.1607 5650.22 LINE MINIMIZER REDUCING GRADIENT FROM 1.69975e+06 TO 1699.75 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 13243.1315 17579.9119 5429.8266 2361.8015 -47.8500 11233.2644 0.0000 26301.4240 0.0000 76101.5099 0.0000 76101.5099 76101.5099 0.0000 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 13245.8917 17534.0681 5662.0624 2370.0167 -47.8627 11254.4220 0.0000 26301.5266 0.0000 76320.1248 0.0000 76320.1248 76320.1248 0.0000 LINE MINIMIZER BRACKET: DX 0.000142912 0.000142912 DU -71.3947 218.615 DUDX -1.69975e+06 549018 2.47607e+06 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 13248.5872 17594.4827 5400.1292 2361.9339 -47.8465 11232.3246 0.0000 26301.4051 0.0000 76091.0160 0.0000 76091.0160 76091.0160 0.0000 LINE MINIMIZER BRACKET: DX 0.000105499 3.74129e-05 DU -81.8886 10.4939 DUDX -1.69975e+06 9917.46 549018 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 13250.5863 17598.7756 5394.2619 2362.1451 -47.8456 11232.3997 0.0000 26301.4004 0.0000 76091.7235 0.0000 76091.7235 76091.7235 0.0000 LINE MINIMIZER BRACKET: DX 1.05499e-05 3.74129e-05 DU -0.707524 10.4939 DUDX -144174 9917.46 549018 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 13248.7780 17594.9084 5399.4923 2361.9515 -47.8464 11232.3254 0.0000 26301.4046 0.0000 76091.0136 0.0000 76091.0136 76091.0136 0.0000 LINE MINIMIZER BRACKET: DX 9.49495e-06 1.05499e-06 DU -0.70989 0.00236601 DUDX -144174 -5453.64 9917.46 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 13248.7101 17594.7575 5399.7166 2361.9452 -47.8465 11232.3249 0.0000 26301.4048 0.0000 76091.0126 0.0000 76091.0126 76091.0126 0.0000 LINE MINIMIZER BRACKET: DX 3.73787e-07 6.81208e-07 DU -0.000994893 0.0033609 DUDX -5453.64 -6.65231 9917.46 LINE MINIMIZER REDUCING GRADIENT FROM 1.38877e+06 TO 1388.77 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 13221.7971 17550.3672 5424.4832 2360.7230 -47.8667 11231.7603 0.0000 26301.3224 0.0000 76042.5864 0.0000 76042.5864 76042.5864 0.0000 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 13223.6867 17517.3035 5653.2726 2371.2220 -47.8866 11256.5423 0.0000 26301.3109 0.0000 76275.4514 0.0000 76275.4514 76275.4514 0.0000 LINE MINIMIZER BRACKET: DX 0.000152916 0.000152916 DU -48.4262 232.865 DUDX -1.38877e+06 624654 2.38717e+06 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 13227.5592 17563.9102 5392.6166 2359.7950 -47.8600 11229.2347 0.0000 26301.3419 0.0000 76026.5977 0.0000 76026.5977 76026.5977 0.0000 LINE MINIMIZER BRACKET: DX 0.00010218 5.07359e-05 DU -64.4149 15.9887 DUDX -1.38877e+06 2905.91 624654 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 13229.1014 17566.7834 5389.0189 2359.7670 -47.8587 11229.0562 0.0000 26301.3468 0.0000 76027.2150 0.0000 76027.2150 76027.2150 0.0000 LINE MINIMIZER BRACKET: DX 1.0218e-05 5.07359e-05 DU -0.617257 15.9887 DUDX -123757 2905.91 624654 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 13227.7077 17564.1954 5392.2139 2359.7898 -47.8599 11229.2119 0.0000 26301.3425 0.0000 76026.6013 0.0000 76026.6013 76026.6013 0.0000 LINE MINIMIZER BRACKET: DX 1.0218e-06 5.07359e-05 DU -0.00354986 15.9887 DUDX -9750.73 2905.91 624654 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 13227.5929 17563.9751 5392.5241 2359.7938 -47.8600 11229.2294 0.0000 26301.3421 0.0000 76026.5974 0.0000 76026.5974 76026.5974 0.0000 LINE MINIMIZER BRACKET: DX 7.89099e-07 2.32699e-07 DU -0.00384864 0.000298776 DUDX -9750.73 23.7935 2905.91 LINE MINIMIZER REDUCING GRADIENT FROM 1.13264e+06 TO 1132.64 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 13213.6722 17531.4466 5360.5024 2369.5349 -47.8739 11217.2284 0.0000 26301.1560 0.0000 75945.6665 0.0000 75945.6665 75945.6665 0.0000 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 13223.6917 17511.5622 5451.5932 2387.3636 -47.8865 11222.4680 0.0000 26301.0112 0.0000 76049.8034 0.0000 76049.8034 76049.8034 0.0000 LINE MINIMIZER BRACKET: DX 0.000162893 0.000162893 DU -80.931 104.137 DUDX -1.13264e+06 58078.9 1.2298e+06 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 13213.9969 17534.1450 5358.3331 2368.2075 -47.8726 11217.6633 0.0000 26301.1728 0.0000 75945.6460 0.0000 75945.6460 75945.6460 0.0000 LINE MINIMIZER BRACKET: DX 0.000146603 1.62893e-05 DU -80.9515 0.0205035 DUDX -1.13264e+06 -55416.1 58078.9 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 13213.8083 17532.8100 5359.2399 2368.8464 -47.8732 11217.4292 0.0000 26301.1645 0.0000 75945.4250 0.0000 75945.4250 75945.4250 0.0000 LINE MINIMIZER BRACKET: DX 7.96374e-06 8.32552e-06 DU -0.220968 0.241471 DUDX -55416.1 -33.7183 58078.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.58424e+06 TO 1584.24 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 13207.1603 17491.3065 5341.3173 2372.3627 -47.8848 11197.8481 0.0000 26300.6938 0.0000 75862.8039 0.0000 75862.8039 75862.8039 0.0000 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 13221.5540 17461.1295 5425.5735 2382.4416 -47.8946 11190.8851 0.0000 26300.2470 0.0000 75933.9362 0.0000 75933.9362 75933.9362 0.0000 LINE MINIMIZER BRACKET: DX 0.000108928 0.000108928 DU -82.6211 71.1324 DUDX -1.58424e+06 -57843.7 1.36683e+06 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 13207.6416 17487.7682 5345.1239 2373.0708 -47.8858 11196.5770 0.0000 26300.6480 0.0000 75862.9436 0.0000 75862.9436 75862.9436 0.0000 LINE MINIMIZER BRACKET: DX 0.000108928 1.08928e-05 DU -82.6211 0.139785 DUDX -1.58424e+06 -57843.7 83567.1 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 13207.3318 17489.8448 5342.7513 2372.6445 -47.8852 11197.3127 0.0000 26300.6750 0.0000 75862.6748 0.0000 75862.6748 75862.6748 0.0000 LINE MINIMIZER BRACKET: DX 4.45748e-06 6.4353e-06 DU -0.129003 0.268788 DUDX -57843.7 -16.7954 83567.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.6033e+06 TO 1603.3 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 13193.0189 17454.2568 5353.1949 2357.3475 -47.8898 11178.0190 0.0000 26299.9504 0.0000 75787.8977 0.0000 75787.8977 75787.8977 0.0000 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 13198.2247 17428.6214 5489.6136 2348.2405 -47.8923 11172.9989 0.0000 26299.2426 0.0000 75889.0494 0.0000 75889.0494 75889.0494 0.0000 LINE MINIMIZER BRACKET: DX 0.000105402 0.000105402 DU -74.7771 101.152 DUDX -1.6033e+06 85706.9 1.86126e+06 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 13193.5828 17457.3630 5346.8472 2358.6205 -47.8894 11179.3292 0.0000 26300.0220 0.0000 75787.8752 0.0000 75787.8752 75787.8752 0.0000 LINE MINIMIZER BRACKET: DX 9.48616e-05 1.05402e-05 DU -74.7996 0.022499 DUDX -1.6033e+06 -81052.4 85706.9 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 13193.2838 17455.8373 5349.7822 2357.9927 -47.8896 11178.6732 0.0000 26299.9871 0.0000 75787.6666 0.0000 75787.6666 75787.6666 0.0000 LINE MINIMIZER BRACKET: DX 5.13486e-06 5.40532e-06 DU -0.20862 0.231119 DUDX -81052.4 -120.738 85706.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.61201e+06 TO 1612.01 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 13173.1432 17432.8095 5335.3925 2343.6137 -47.8981 11160.5541 0.0000 26299.5579 0.0000 75697.1728 0.0000 75697.1728 75697.1728 0.0000 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 13174.2826 17422.1402 5415.9478 2336.1224 -47.9059 11159.1233 0.0000 26299.1332 0.0000 75758.8436 0.0000 75758.8436 75758.8436 0.0000 LINE MINIMIZER BRACKET: DX 0.000107935 0.000107935 DU -90.4938 61.6708 DUDX -1.61201e+06 -149282 1.31243e+06 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 13172.2656 17431.1337 5339.1878 2342.5062 -47.8989 11159.6120 0.0000 26299.5136 0.0000 75696.3200 0.0000 75696.3200 75696.3200 0.0000 LINE MINIMIZER BRACKET: DX 1.11792e-05 9.67554e-05 DU -0.85278 62.5235 DUDX -149282 -3110.43 1.31243e+06 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 13171.6906 17429.7903 5343.2994 2341.6077 -47.8996 11158.9414 0.0000 26299.4754 0.0000 75696.9053 0.0000 75696.9053 75696.9053 0.0000 LINE MINIMIZER BRACKET: DX 1.11792e-05 9.67554e-06 DU -0.85278 0.585251 DUDX -149282 -3110.43 124200 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 13172.2004 17430.9949 5339.5643 2342.4139 -47.8990 11159.5388 0.0000 26299.5098 0.0000 75696.3232 0.0000 75696.3232 75696.3232 0.0000 LINE MINIMIZER BRACKET: DX 1.11792e-05 9.67554e-07 DU -0.85278 0.00316403 DUDX -149282 -3110.43 9586.56 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 13172.2496 17431.0998 5339.2789 2342.4837 -47.8989 11159.5940 0.0000 26299.5127 0.0000 75696.3196 0.0000 75696.3196 75696.3196 0.0000 LINE MINIMIZER BRACKET: DX 2.35834e-07 7.3172e-07 DU -0.000372409 0.00353644 DUDX -3110.43 -16.3132 9586.56 LINE MINIMIZER REDUCING GRADIENT FROM 1.68225e+06 TO 1682.25 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 13158.1030 17402.6507 5370.0268 2343.6066 -47.9200 11138.9980 0.0000 26299.1696 0.0000 75664.6347 0.0000 75664.6347 75664.6347 0.0000 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 13165.0202 17383.0560 5658.7679 2362.8215 -47.9412 11140.3008 0.0000 26298.8381 0.0000 75960.8634 0.0000 75960.8634 75960.8634 0.0000 LINE MINIMIZER BRACKET: DX 0.00010994 0.00010994 DU -31.6849 296.229 DUDX -1.68225e+06 1.22831e+06 3.93419e+06 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 13161.3017 17413.0647 5327.1134 2340.9442 -47.9114 11144.7909 0.0000 26299.3072 0.0000 75638.6107 0.0000 75638.6107 75638.6107 0.0000 LINE MINIMIZER BRACKET: DX 6.54169e-05 4.45236e-05 DU -57.709 26.0241 DUDX -1.68225e+06 -45856.4 1.22831e+06 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 13160.8268 17411.9582 5329.3930 2341.0673 -47.9123 11144.0533 0.0000 26299.2933 0.0000 75638.6796 0.0000 75638.6796 75638.6796 0.0000 LINE MINIMIZER BRACKET: DX 6.54169e-05 4.45236e-06 DU -57.709 0.0689602 DUDX -1.68225e+06 -45856.4 77075.5 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 13161.1202 17412.6494 5327.9149 2340.9866 -47.9118 11144.5111 0.0000 26299.3020 0.0000 75638.5724 0.0000 75638.5724 75638.5724 0.0000 LINE MINIMIZER BRACKET: DX 1.66411e-06 2.78825e-06 DU -0.0382422 0.107202 DUDX -45856.4 -74.9337 77075.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.72066e+06 TO 1720.66 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 13136.5014 17370.4291 5321.0207 2335.2871 -47.9289 11115.0824 0.0000 26298.5866 0.0000 75528.9785 0.0000 75528.9785 75528.9785 0.0000 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 13132.0438 17340.9663 5388.7658 2335.9376 -47.9451 11104.4762 0.0000 26297.8901 0.0000 75552.1346 0.0000 75552.1346 75552.1346 0.0000 LINE MINIMIZER BRACKET: DX 0.00010515 0.00010515 DU -109.594 23.1562 DUDX -1.72066e+06 -398390 824902 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 13132.8390 17359.5335 5335.1052 2334.8209 -47.9342 11109.6114 0.0000 26298.3600 0.0000 75522.3359 0.0000 75522.3359 75522.3359 0.0000 LINE MINIMIZER BRACKET: DX 3.38589e-05 7.12915e-05 DU -6.64254 29.7987 DUDX -398390 4653.7 824902 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 13133.1108 17360.5633 5333.3557 2334.8383 -47.9336 11110.0707 0.0000 26298.3826 0.0000 75522.3877 0.0000 75522.3877 75522.3877 0.0000 LINE MINIMIZER BRACKET: DX 3.38589e-06 7.12915e-05 DU -0.0517713 29.7987 DUDX -35270.6 4653.7 824902 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 13132.8697 17359.6530 5334.8972 2334.8226 -47.9341 11109.6639 0.0000 26298.3626 0.0000 75522.3350 0.0000 75522.3350 75522.3350 0.0000 LINE MINIMIZER BRACKET: DX 2.99086e-06 3.95029e-07 DU -0.0527094 0.000938086 DUDX -35270.6 0.338074 4653.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.74945e+06 TO 1749.45 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 13112.5945 17328.8102 5341.6336 2337.0004 -47.9548 11086.9204 0.0000 26297.6957 0.0000 75456.7000 0.0000 75456.7000 75456.7000 0.0000 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 13108.8836 17308.0478 5520.2719 2353.7735 -47.9725 11081.1971 0.0000 26297.0688 0.0000 75621.2701 0.0000 75621.2701 75621.2701 0.0000 LINE MINIMIZER BRACKET: DX 9.89736e-05 9.89736e-05 DU -65.635 164.57 DUDX -1.74945e+06 494838 2.72758e+06 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 13115.5803 17334.5368 5325.9081 2335.3774 -47.9506 11090.3899 0.0000 26297.8352 0.0000 75451.6772 0.0000 75451.6772 75451.6772 0.0000 LINE MINIMIZER BRACKET: DX 7.78267e-05 2.11469e-05 DU -70.6578 5.02281 DUDX -1.74945e+06 -18874.6 494838 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 13115.2481 17333.9435 5327.1126 2335.5085 -47.9510 11090.0084 0.0000 26297.8212 0.0000 75451.6912 0.0000 75451.6912 75451.6912 0.0000 LINE MINIMIZER BRACKET: DX 7.78267e-05 2.11469e-06 DU -70.6578 0.013998 DUDX -1.74945e+06 -18874.6 32148.2 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 13115.4565 17334.3166 5326.3445 2335.4251 -47.9507 11090.2478 0.0000 26297.8300 0.0000 75451.6698 0.0000 75451.6698 75451.6698 0.0000 LINE MINIMIZER BRACKET: DX 7.82808e-07 1.33188e-06 DU -0.00740842 0.0214064 DUDX -18874.6 -2.23886 32148.2 LINE MINIMIZER REDUCING GRADIENT FROM 4.64397e+06 TO 4643.97 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 13105.0422 17289.1917 5395.5351 2350.8442 -47.9828 11068.6686 0.0000 26297.6295 0.0000 75458.9285 0.0000 75458.9285 75458.9285 0.0000 LINE MINIMIZER BRACKET: DX 0 6.46403e-05 DU 0 7.25871 DUDX -4.64397e+06 -4.64397e+06 2.37743e+06 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 13108.3041 17312.1961 5310.3663 2339.5695 -47.9667 11077.2955 0.0000 26297.7244 0.0000 75397.4891 0.0000 75397.4891 75397.4891 0.0000 LINE MINIMIZER BRACKET: DX 3.15571e-05 3.30832e-05 DU -54.1807 61.4394 DUDX -4.64397e+06 798702 2.37743e+06 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 13109.1793 17315.7520 5303.0564 2338.1807 -47.9642 11079.0504 0.0000 26297.7401 0.0000 75394.9947 0.0000 75394.9947 75394.9947 0.0000 LINE MINIMIZER BRACKET: DX 2.65474e-05 5.00966e-06 DU -56.6751 2.49444 DUDX -4.64397e+06 173844 798702 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 13109.6832 17317.6344 5300.3824 2337.5269 -47.9629 11080.0270 0.0000 26297.7487 0.0000 75395.0396 0.0000 75395.0396 75395.0396 0.0000 LINE MINIMIZER BRACKET: DX 2.65474e-06 5.00966e-06 DU -0.0449205 2.49444 DUDX -214206 173844 798702 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 13109.4055 17316.6100 5301.7254 2337.8750 -47.9636 11079.4914 0.0000 26297.7441 0.0000 75394.8876 0.0000 75394.8876 75394.8876 0.0000 LINE MINIMIZER BRACKET: DX 1.44511e-06 1.20963e-06 DU -0.151964 0.107044 DUDX -214206 1904.89 173844 LINE MINIMIZER REDUCING GRADIENT FROM 2.56617e+06 TO 2566.17 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 13087.6090 17270.6517 5329.8117 2346.2204 -48.0287 11040.4122 0.0000 26297.7538 0.0000 75324.4301 0.0000 75324.4301 75324.4301 0.0000 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 13090.2478 17236.6113 5575.5076 2369.6966 -48.0903 11029.3813 0.0000 26297.8308 0.0000 75551.1849 0.0000 75551.1849 75551.1849 0.0000 LINE MINIMIZER BRACKET: DX 0.000113998 0.000113998 DU -70.4575 226.755 DUDX -2.56617e+06 858746 3.04992e+06 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 13091.4943 17282.9130 5293.4085 2341.6657 -48.0101 11048.9680 0.0000 26297.7439 0.0000 75308.1833 0.0000 75308.1833 75308.1833 0.0000 LINE MINIMIZER BRACKET: DX 8.08539e-05 3.31444e-05 DU -86.7043 16.2468 DUDX -2.56617e+06 106435 858746 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 13092.7505 17286.0527 5287.4200 2340.7568 -48.0056 11051.4081 0.0000 26297.7425 0.0000 75308.1250 0.0000 75308.1250 75308.1250 0.0000 LINE MINIMIZER BRACKET: DX 7.27685e-05 8.08539e-06 DU -86.7626 0.0582673 DUDX -2.56617e+06 -93336.2 106435 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 13092.1525 17284.5883 5290.0487 2341.1678 -48.0077 11050.2584 0.0000 26297.7431 0.0000 75307.9511 0.0000 75307.9511 75307.9511 0.0000 LINE MINIMIZER BRACKET: DX 3.75293e-06 4.33246e-06 DU -0.173911 0.232178 DUDX -93336.2 389.608 106435 LINE MINIMIZER REDUCING GRADIENT FROM 2.34519e+06 TO 2345.19 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 13074.7714 17220.7686 5313.9269 2336.2473 -48.0756 11005.8818 0.0000 26297.9007 0.0000 75201.4212 0.0000 75201.4212 75201.4212 0.0000 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 13092.8902 17172.2749 5479.8309 2343.0499 -48.1399 10990.1323 0.0000 26298.1619 0.0000 75328.2002 0.0000 75328.2002 75328.2002 0.0000 LINE MINIMIZER BRACKET: DX 0.000125087 0.000125087 DU -106.53 126.779 DUDX -2.34519e+06 218195 1.78833e+06 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 13074.9593 17226.6392 5303.1437 2336.0870 -48.0688 11009.1175 0.0000 26297.8797 0.0000 75199.7576 0.0000 75199.7576 75199.7576 0.0000 LINE MINIMIZER BRACKET: DX 0.000112332 1.27558e-05 DU -108.194 1.66352 DUDX -2.34519e+06 41437.7 218195 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 13075.4281 17231.9424 5294.7790 2336.0377 -48.0628 11012.2109 0.0000 26297.8622 0.0000 75200.1974 0.0000 75200.1974 75200.1974 0.0000 LINE MINIMIZER BRACKET: DX 1.12332e-05 1.27558e-05 DU -0.43981 1.66352 DUDX -120918 41437.7 218195 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 13075.0528 17227.9908 5300.8889 2336.0659 -48.0673 11009.8910 0.0000 26297.8751 0.0000 75199.6971 0.0000 75199.6971 75199.6971 0.0000 LINE MINIMIZER BRACKET: DX 8.34525e-06 2.88791e-06 DU -0.500321 0.0605107 DUDX -120918 360.219 41437.7 LINE MINIMIZER REDUCING GRADIENT FROM 2.3356e+06 TO 2335.6 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 13055.2128 17176.7688 5310.1787 2331.0598 -48.0916 10972.5490 0.0000 26298.1159 0.0000 75095.7934 0.0000 75095.7934 75095.7934 0.0000 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 13068.1524 17139.0879 5560.6792 2339.4156 -48.1118 10963.2548 0.0000 26298.4280 0.0000 75320.9061 0.0000 75320.9061 75320.9061 0.0000 LINE MINIMIZER BRACKET: DX 0.000124186 0.000124186 DU -103.904 225.113 DUDX -2.3356e+06 549068 2.99552e+06 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 13056.6266 17185.8505 5287.7539 2330.8898 -48.0871 10977.7437 0.0000 26298.0626 0.0000 75088.8398 0.0000 75088.8398 75088.8398 0.0000 LINE MINIMIZER BRACKET: DX 9.95833e-05 2.46029e-05 DU -110.857 6.95359 DUDX -2.3356e+06 14367.3 549068 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 13057.5592 17189.6771 5281.4660 2330.9734 -48.0853 10980.1562 0.0000 26298.0417 0.0000 75089.7883 0.0000 75089.7883 75089.7883 0.0000 LINE MINIMIZER BRACKET: DX 9.95833e-06 2.46029e-05 DU -0.94851 6.95359 DUDX -205158 14367.3 549068 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 13056.7106 17186.2292 5287.0521 2330.8941 -48.0870 10977.9770 0.0000 26298.0605 0.0000 75088.8364 0.0000 75088.8364 75088.8364 0.0000 LINE MINIMIZER BRACKET: DX 8.9625e-06 9.95833e-07 DU -0.951916 0.00340623 DUDX -205158 -7505 14367.3 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 13056.6815 17186.0991 5287.2913 2330.8925 -48.0870 10977.8966 0.0000 26298.0611 0.0000 75088.8351 0.0000 75088.8351 75088.8351 0.0000 LINE MINIMIZER BRACKET: DX 3.42032e-07 6.53801e-07 DU -0.00131234 0.00471856 DUDX -7505 9.30642 14367.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.70967e+06 TO 1709.67 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 13017.4458 17151.2675 5266.5369 2336.1314 -48.1059 10957.7461 0.0000 26298.7106 0.0000 74979.7324 0.0000 74979.7324 74979.7324 0.0000 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 13010.3690 17126.7261 5484.2505 2355.3959 -48.1241 10958.8850 0.0000 26299.4437 0.0000 75186.9461 0.0000 75186.9461 75186.9461 0.0000 LINE MINIMIZER BRACKET: DX 0.000156776 0.000156776 DU -109.103 207.214 DUDX -1.70967e+06 311557 2.32168e+06 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 13021.4930 17155.9749 5254.1373 2334.3945 -48.1031 10959.4821 0.0000 26298.6047 0.0000 74975.9834 0.0000 74975.9834 74975.9834 0.0000 LINE MINIMIZER BRACKET: DX 0.000132535 2.42411e-05 DU -112.852 3.74907 DUDX -1.70967e+06 -2325.49 311557 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 13021.0541 17155.4931 5255.1181 2334.5530 -48.1034 10959.2857 0.0000 26298.6151 0.0000 74976.0157 0.0000 74976.0157 74976.0157 0.0000 LINE MINIMIZER BRACKET: DX 0.000132535 2.42411e-06 DU -112.852 0.0323436 DUDX -1.70967e+06 -2325.49 29083.3 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 13021.4488 17155.9266 5254.2327 2334.4102 -48.1031 10959.4622 0.0000 26298.6057 0.0000 74975.9831 0.0000 74975.9831 74975.9831 0.0000 LINE MINIMIZER BRACKET: DX 2.42411e-07 2.1817e-06 DU -0.000252576 0.0325962 DUDX -2325.49 815.502 29083.3 LINE MINIMIZER REDUCING GRADIENT FROM 2.19847e+06 TO 2198.47 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 12968.4925 17109.1745 5262.5224 2329.2802 -48.1276 10921.6194 0.0000 26299.4792 0.0000 74842.4405 0.0000 74842.4405 74842.4405 0.0000 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 12946.3889 17073.4040 5419.4011 2332.6335 -48.1512 10903.0850 0.0000 26300.4394 0.0000 74927.2008 0.0000 74927.2008 74927.2008 0.0000 LINE MINIMIZER BRACKET: DX 0.000118226 0.000118226 DU -133.543 84.7603 DUDX -2.19847e+06 -171947 1.56875e+06 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 12964.8655 17105.1011 5271.9713 2329.2272 -48.1300 10918.8935 0.0000 26299.5716 0.0000 74841.5002 0.0000 74841.5002 74841.5002 0.0000 LINE MINIMIZER BRACKET: DX 1.18226e-05 0.000106404 DU -0.940293 85.7006 DUDX -171947 12440.5 1.56875e+06 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 12965.2143 17105.5035 5270.9598 2329.2287 -48.1298 10919.1575 0.0000 26299.5623 0.0000 74841.4963 0.0000 74841.4963 74841.4963 0.0000 LINE MINIMIZER BRACKET: DX 1.06404e-05 1.18226e-06 DU -0.944192 0.00389902 DUDX -171947 -5880.19 12440.5 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 12965.1022 17105.3745 5271.2822 2329.2281 -48.1298 10919.0727 0.0000 26299.5653 0.0000 74841.4952 0.0000 74841.4952 74841.4952 0.0000 LINE MINIMIZER BRACKET: DX 3.78724e-07 8.03541e-07 DU -0.00110565 0.00500467 DUDX -5880.19 -8.5428 12440.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.85489e+06 TO 2854.89 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 12942.5250 17062.9210 5295.9882 2312.9261 -48.1727 10874.4514 0.0000 26300.1996 0.0000 74740.8385 0.0000 74740.8385 74740.8385 0.0000 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 12957.1237 17030.5692 5559.1068 2310.4484 -48.2153 10850.0077 0.0000 26300.8875 0.0000 74959.9281 0.0000 74959.9281 74959.9281 0.0000 LINE MINIMIZER BRACKET: DX 9.29521e-05 9.29521e-05 DU -100.657 219.09 DUDX -2.85489e+06 656573 3.9893e+06 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 12943.9836 17070.1480 5272.7436 2314.9736 -48.1647 10881.3662 0.0000 26300.0754 0.0000 74735.1258 0.0000 74735.1258 74735.1258 0.0000 LINE MINIMIZER BRACKET: DX 7.54094e-05 1.75427e-05 DU -106.369 5.71264 DUDX -2.85489e+06 -5380.27 656573 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 12943.7785 17069.4092 5274.6752 2314.7465 -48.1655 10880.6428 0.0000 26300.0877 0.0000 74735.1744 0.0000 74735.1744 74735.1744 0.0000 LINE MINIMIZER BRACKET: DX 7.54094e-05 1.75427e-06 DU -106.369 0.0486197 DUDX -2.85489e+06 -5380.27 60775.7 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 12943.9625 17070.0740 5272.9329 2314.9507 -48.1648 10881.2936 0.0000 26300.0766 0.0000 74735.1255 0.0000 74735.1255 74735.1255 0.0000 LINE MINIMIZER BRACKET: DX 1.75427e-07 1.57885e-06 DU -0.000341539 0.0489612 DUDX -5380.27 1233.76 60775.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.64065e+06 TO 1640.65 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 12940.7014 17028.5454 5265.2175 2317.7854 -48.2630 10826.0587 0.0000 26301.1419 0.0000 74631.1873 0.0000 74631.1873 74631.1873 0.0000 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 12978.8725 17000.7450 5494.5575 2339.8040 -48.3611 10799.7547 0.0000 26302.2632 0.0000 74867.6358 0.0000 74867.6358 74867.6358 0.0000 LINE MINIMIZER BRACKET: DX 0.000174747 0.000174747 DU -103.938 236.448 DUDX -1.64065e+06 417448 2.24204e+06 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 12938.0875 17036.0115 5246.0033 2315.5572 -48.2427 10835.1522 0.0000 26300.9173 0.0000 74623.4863 0.0000 74623.4863 74623.4863 0.0000 LINE MINIMIZER BRACKET: DX 0.000138714 3.60328e-05 DU -111.639 7.70096 DUDX -1.64065e+06 8523.22 417448 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 12937.5447 17039.0392 5241.3970 2314.9226 -48.2349 10838.9745 0.0000 26300.8314 0.0000 74624.4745 0.0000 74624.4745 74624.4745 0.0000 LINE MINIMIZER BRACKET: DX 1.38714e-05 3.60328e-05 DU -0.988192 7.70096 DUDX -151214 8523.22 417448 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 12938.0217 17036.3104 5245.4721 2315.4881 -48.2420 10835.5264 0.0000 26300.9087 0.0000 74623.4855 0.0000 74623.4855 74623.4855 0.0000 LINE MINIMIZER BRACKET: DX 1.24843e-05 1.38714e-06 DU -0.98899 0.000798087 DUDX -151214 -7393.18 8523.22 LINE MINIMIZER REDUCING GRADIENT FROM 1.95107e+06 TO 1951.07 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 12941.6758 16969.0937 5279.5303 2313.8892 -48.3538 10770.9206 0.0000 26301.8317 0.0000 74528.5875 0.0000 74528.5875 74528.5875 0.0000 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 12982.2486 16916.9816 5517.9453 2325.0330 -48.4655 10736.9600 0.0000 26302.7798 0.0000 74733.4828 0.0000 74733.4828 74733.4828 0.0000 LINE MINIMIZER BRACKET: DX 0.000142673 0.000142673 DU -94.898 204.895 DUDX -1.95107e+06 472430 2.32802e+06 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 12937.9390 16981.8739 5253.0169 2313.0957 -48.3306 10781.9095 0.0000 26301.6376 0.0000 74521.1419 0.0000 74521.1419 74521.1419 0.0000 LINE MINIMIZER BRACKET: DX 0.000113048 2.96259e-05 DU -102.344 7.44559 DUDX -1.95107e+06 26090.6 472430 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 12936.9289 16986.9186 5245.3706 2312.9415 -48.3218 10786.4418 0.0000 26301.5638 0.0000 74521.8434 0.0000 74521.8434 74521.8434 0.0000 LINE MINIMIZER BRACKET: DX 1.13048e-05 2.96259e-05 DU -0.701505 7.44559 DUDX -150802 26090.6 472430 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 12937.7751 16982.6147 5251.7967 2313.0676 -48.3293 10782.5685 0.0000 26301.6267 0.0000 74521.1200 0.0000 74521.1200 74521.1200 0.0000 LINE MINIMIZER BRACKET: DX 9.63166e-06 1.67309e-06 DU -0.723458 0.0219527 DUDX -150802 140.517 26090.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.08713e+06 TO 2087.13 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 12932.1607 16913.6044 5286.4666 2312.3252 -48.4177 10727.7507 0.0000 26302.4934 0.0000 74426.3832 0.0000 74426.3832 74426.3832 0.0000 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 12964.4747 16860.5673 5573.0910 2324.6506 -48.5049 10707.3723 0.0000 26303.4113 0.0000 74685.0623 0.0000 74685.0623 74685.0623 0.0000 LINE MINIMIZER BRACKET: DX 0.000135183 0.000135183 DU -94.7367 258.679 DUDX -2.08713e+06 640364 3.10753e+06 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 12930.0930 16928.6890 5254.1916 2311.1679 -48.3967 10738.0328 0.0000 26302.2815 0.0000 74416.0591 0.0000 74416.0591 74416.0591 0.0000 LINE MINIMIZER BRACKET: DX 0.00010291 3.22726e-05 DU -105.061 10.3241 DUDX -2.08713e+06 -2129.07 640364 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 12930.2030 16927.1405 5256.7398 2311.2480 -48.3988 10736.9213 0.0000 26302.3026 0.0000 74416.1565 0.0000 74416.1565 74416.1565 0.0000 LINE MINIMIZER BRACKET: DX 0.00010291 3.22726e-06 DU -105.061 0.0973513 DUDX -2.08713e+06 -2129.07 62469.7 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 12930.1030 16928.5338 5254.4396 2311.1755 -48.3969 10737.9208 0.0000 26302.2836 0.0000 74416.0594 0.0000 74416.0594 74416.0594 0.0000 LINE MINIMIZER BRACKET: DX 0.00010291 3.22726e-07 DU -105.061 0.000267091 DUDX -2.08713e+06 -2129.07 4332.34 LINE MINIMIZER REDUCING GRADIENT FROM 1.95113e+06 TO 1951.13 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 12880.9975 16866.4862 5253.6037 2324.7419 -48.4582 10714.5213 0.0000 26303.5030 0.0000 74295.3954 0.0000 74295.3954 74295.3954 0.0000 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 12872.2191 16824.8268 5455.4620 2352.1836 -48.5171 10739.7256 0.0000 26304.6904 0.0000 74500.5905 0.0000 74500.5905 74500.5905 0.0000 LINE MINIMIZER BRACKET: DX 0.000148745 0.000148745 DU -120.664 205.195 DUDX -1.95113e+06 286439 2.46675e+06 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 12885.1345 16873.4559 5241.7721 2322.1658 -48.4504 10715.2009 0.0000 26303.3450 0.0000 74292.6238 0.0000 74292.6238 74292.6238 0.0000 LINE MINIMIZER BRACKET: DX 0.000129337 1.94079e-05 DU -123.436 2.77154 DUDX -1.95113e+06 -851.09 286439 LINE MINIMIZER REDUCING GRADIENT FROM 1.70013e+06 TO 1700.13 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 12830.1470 16825.3177 5216.4065 2323.3772 -48.5305 10704.2483 0.0000 26304.4259 0.0000 74155.3922 0.0000 74155.3922 74155.3922 0.0000 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 12811.9948 16798.8656 5342.7641 2337.0748 -48.6089 10739.7939 0.0000 26305.4591 0.0000 74287.3434 0.0000 74287.3434 74287.3434 0.0000 LINE MINIMIZER BRACKET: DX 0.000159759 0.000159759 DU -137.232 131.951 DUDX -1.70013e+06 -30118.7 1.70299e+06 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 12826.6626 16821.6777 5222.2843 2324.1901 -48.5384 10705.4457 0.0000 26304.5317 0.0000 74156.2537 0.0000 74156.2537 74156.2537 0.0000 LINE MINIMIZER BRACKET: DX 0.000159759 1.59759e-05 DU -137.232 0.861476 DUDX -1.70013e+06 -30118.7 138104 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 12829.4956 16824.6495 5217.3483 2323.5137 -48.5319 10704.4290 0.0000 26304.4449 0.0000 74155.3491 0.0000 74155.3491 74155.3491 0.0000 LINE MINIMIZER BRACKET: DX 2.86267e-06 1.31132e-05 DU -0.0431137 0.90459 DUDX -30118.7 -35.6612 138104 LINE MINIMIZER REDUCING GRADIENT FROM 1.32013e+06 TO 1320.13 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 12801.5227 16775.6661 5249.5818 2310.9722 -48.6121 10663.1851 0.0000 26305.2165 0.0000 74057.5324 0.0000 74057.5324 74057.5324 0.0000 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 12806.9732 16745.1682 5459.8722 2308.4007 -48.6884 10649.1191 0.0000 26305.9283 0.0000 74226.7734 0.0000 74226.7734 74226.7734 0.0000 LINE MINIMIZER BRACKET: DX 0.000194198 0.000194198 DU -97.8167 169.241 DUDX -1.32013e+06 194335 1.53462e+06 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 12803.4416 16781.4041 5234.0605 2312.1288 -48.6012 10667.3388 0.0000 26305.1120 0.0000 74054.8847 0.0000 74054.8847 74054.8847 0.0000 LINE MINIMIZER BRACKET: DX 0.000167165 2.70329e-05 DU -100.464 2.64769 DUDX -1.32013e+06 1326.65 194335 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 12804.9503 16785.1302 5226.2233 2312.9408 -48.5944 10670.1676 0.0000 26305.0469 0.0000 74055.8647 0.0000 74055.8647 74055.8647 0.0000 LINE MINIMIZER BRACKET: DX 1.67165e-05 2.70329e-05 DU -0.980035 2.64769 DUDX -118650 1326.65 194335 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 12803.5814 16781.7706 5233.2159 2312.2066 -48.6005 10667.6128 0.0000 26305.1055 0.0000 74054.8925 0.0000 74054.8925 74054.8925 0.0000 LINE MINIMIZER BRACKET: DX 1.67165e-06 2.70329e-05 DU -0.00778755 2.64769 DUDX -10651.1 1326.65 194335 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 12803.4570 16781.4446 5233.9662 2312.1373 -48.6011 10667.3691 0.0000 26305.1114 0.0000 74054.8846 0.0000 74054.8846 74054.8846 0.0000 LINE MINIMIZER BRACKET: DX 1.48639e-06 1.85264e-07 DU -0.00786936 8.18103e-05 DUDX -10651.1 -0.577724 1326.65 LINE MINIMIZER REDUCING GRADIENT FROM 2.38538e+06 TO 2385.38 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 12806.7201 16737.4971 5274.5270 2298.5565 -48.6777 10599.6583 0.0000 26305.5788 0.0000 73973.8601 0.0000 73973.8601 73973.8601 0.0000 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 12846.5338 16709.0594 5628.4442 2299.4406 -48.7527 10557.5112 0.0000 26305.9899 0.0000 74298.2263 0.0000 74298.2263 74298.2263 0.0000 LINE MINIMIZER BRACKET: DX 0.000126844 0.000126844 DU -81.0245 324.366 DUDX -2.38538e+06 1.00647e+06 3.97511e+06 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 12801.8997 16749.3301 5227.6256 2301.0885 -48.6544 10617.7208 0.0000 26305.4410 0.0000 73954.4512 0.0000 73954.4512 73954.4512 0.0000 LINE MINIMIZER BRACKET: DX 8.80457e-05 3.8798e-05 DU -100.433 19.4089 DUDX -2.38538e+06 -9170.7 1.00647e+06 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 12802.2291 16748.0828 5230.9238 2300.7715 -48.6568 10615.8085 0.0000 26305.4551 0.0000 73954.6141 0.0000 73954.6141 73954.6141 0.0000 LINE MINIMIZER BRACKET: DX 8.80457e-05 3.8798e-06 DU -100.433 0.162858 DUDX -2.38538e+06 -9170.7 93090.9 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 12801.9311 16749.2047 5227.9414 2301.0561 -48.6547 10617.5285 0.0000 26305.4425 0.0000 73954.4496 0.0000 73954.4496 73954.4496 0.0000 LINE MINIMIZER BRACKET: DX 3.8798e-07 3.49182e-06 DU -0.00154948 0.164407 DUDX -9170.7 1055.45 93090.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.9021e+06 TO 1902.1 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 12781.4155 16712.7104 5236.6092 2294.6842 -48.7497 10523.8653 0.0000 26305.6995 0.0000 73806.2345 0.0000 73806.2345 73806.2345 0.0000 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 12793.6963 16695.8282 5422.6354 2299.9280 -48.8424 10463.9277 0.0000 26305.8422 0.0000 73933.0153 0.0000 73933.0153 73933.0153 0.0000 LINE MINIMIZER BRACKET: DX 0.000157965 0.000157965 DU -148.215 126.781 DUDX -1.9021e+06 -47525 1.63365e+06 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 12781.1601 16710.1251 5247.4935 2294.6865 -48.7591 10516.4330 0.0000 26305.7190 0.0000 73806.8581 0.0000 73806.8581 73806.8581 0.0000 LINE MINIMIZER BRACKET: DX 0.000157965 1.57965e-05 DU -148.215 0.623608 DUDX -1.9021e+06 -47525 126233 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 12781.3132 16711.9848 5239.4055 2294.6733 -48.7522 10521.8026 0.0000 26305.7049 0.0000 73806.1322 0.0000 73806.1322 73806.1322 0.0000 LINE MINIMIZER BRACKET: DX 4.3144e-06 1.14821e-05 DU -0.102331 0.725939 DUDX -47525 82.33 126233 LINE MINIMIZER REDUCING GRADIENT FROM 2.42994e+06 TO 2429.94 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 12767.2792 16686.5335 5229.9764 2294.0367 -48.8433 10458.6349 0.0000 26305.4898 0.0000 73693.1071 0.0000 73693.1071 73693.1071 0.0000 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 12781.0560 16677.7143 5447.4136 2304.9060 -48.9322 10424.7594 0.0000 26305.1999 0.0000 73892.1171 0.0000 73892.1171 73892.1171 0.0000 LINE MINIMIZER BRACKET: DX 0.000116656 0.000116656 DU -113.025 199.01 DUDX -2.42994e+06 407337 2.94758e+06 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 12767.5925 16689.2658 5216.5228 2293.4010 -48.8300 10466.0765 0.0000 26305.5260 0.0000 73689.5547 0.0000 73689.5547 73689.5547 0.0000 LINE MINIMIZER BRACKET: DX 9.93916e-05 1.72641e-05 DU -116.577 3.55239 DUDX -2.42994e+06 3308.23 407337 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 12768.0493 16691.0028 5211.1110 2293.1494 -48.8223 10470.6506 0.0000 26305.5463 0.0000 73690.6871 0.0000 73690.6871 73690.6871 0.0000 LINE MINIMIZER BRACKET: DX 9.93916e-06 1.72641e-05 DU -1.1324 3.55239 DUDX -231354 3308.23 407337 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 12767.6291 16689.4341 5215.9046 2293.3721 -48.8292 10466.5243 0.0000 26305.5281 0.0000 73689.5631 0.0000 73689.5631 73689.5631 0.0000 LINE MINIMIZER BRACKET: DX 9.93916e-07 1.72641e-05 DU -0.00842182 3.55239 DUDX -20101.5 3308.23 407337 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 12767.5975 16689.2894 5216.4350 2293.3969 -48.8299 10466.1392 0.0000 26305.5263 0.0000 73689.5545 0.0000 73689.5545 73689.5545 0.0000 LINE MINIMIZER BRACKET: DX 8.54372e-07 1.39544e-07 DU -0.00865261 0.000230789 DUDX -20101.5 22.3954 3308.23 LINE MINIMIZER REDUCING GRADIENT FROM 1.83352e+06 TO 1833.52 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 12722.5867 16665.5166 5214.3372 2300.0676 -48.8921 10423.0714 0.0000 26305.4639 0.0000 73582.1513 0.0000 73582.1513 73582.1513 0.0000 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 12700.7437 16656.4206 5421.4457 2324.3881 -48.9520 10404.0143 0.0000 26305.3010 0.0000 73763.3615 0.0000 73763.3615 73763.3615 0.0000 LINE MINIMIZER BRACKET: DX 0.000139142 0.000139142 DU -107.403 181.21 DUDX -1.83352e+06 209965 2.50236e+06 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 12726.2796 16667.3413 5205.2582 2298.6393 -48.8856 10426.5225 0.0000 26305.4751 0.0000 73580.6305 0.0000 73580.6305 73580.6305 0.0000 LINE MINIMIZER BRACKET: DX 0.000124264 1.48773e-05 DU -108.924 1.52083 DUDX -1.83352e+06 -4996.14 209965 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 12725.8984 16667.1512 5206.0628 2298.7737 -48.8862 10426.1651 0.0000 26305.4742 0.0000 73580.6390 0.0000 73580.6390 73580.6390 0.0000 LINE MINIMIZER BRACKET: DX 0.000124264 1.48773e-06 DU -108.924 0.00855654 DUDX -1.83352e+06 -4996.14 16362.7 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 12726.1908 16667.2969 5205.4432 2298.6704 -48.8857 10426.4392 0.0000 26305.4749 0.0000 73580.6296 0.0000 73580.6296 73580.6296 0.0000 LINE MINIMIZER BRACKET: DX 3.45794e-07 1.14193e-06 DU -0.00084583 0.00940237 DUDX -4996.14 -34.062 16362.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.91926e+06 TO 1919.26 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 12680.6858 16638.6069 5220.1603 2291.0683 -48.9118 10383.7387 0.0000 26305.0362 0.0000 73470.3842 0.0000 73470.3842 73470.3842 0.0000 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 12660.0417 16619.8293 5476.6624 2300.7990 -48.9357 10362.4677 0.0000 26304.4817 0.0000 73675.3461 0.0000 73675.3461 73675.3461 0.0000 LINE MINIMIZER BRACKET: DX 0.000125298 0.000125298 DU -110.245 204.962 DUDX -1.91926e+06 321396 2.79358e+06 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 12685.3059 16641.8229 5205.2460 2291.2252 -48.9085 10388.2087 0.0000 26305.1014 0.0000 73468.0017 0.0000 73468.0017 73468.0017 0.0000 LINE MINIMIZER BRACKET: DX 0.000108536 1.67616e-05 DU -112.628 2.3825 DUDX -1.91926e+06 -35045.5 321396 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 12684.8238 16641.4934 5206.5293 2291.1951 -48.9088 10387.7445 0.0000 26305.0950 0.0000 73467.9723 0.0000 73467.9723 73467.9723 0.0000 LINE MINIMIZER BRACKET: DX 1.67616e-06 1.50855e-05 DU -0.029411 2.41191 DUDX -35045.5 8.63911 321396 LINE MINIMIZER REDUCING GRADIENT FROM 1.95136e+06 TO 1951.36 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 12640.2375 16601.0850 5233.5198 2296.0324 -48.9268 10353.7274 0.0000 26304.4964 0.0000 73380.1717 0.0000 73380.1717 73380.1717 0.0000 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 12620.3861 16573.3683 5410.5227 2314.3711 -48.9424 10339.0474 0.0000 26303.7983 0.0000 73512.5515 0.0000 73512.5515 73512.5515 0.0000 LINE MINIMIZER BRACKET: DX 0.000120375 0.000120375 DU -87.8005 132.38 DUDX -1.95136e+06 371246 1.67813e+06 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 12645.9661 16607.0963 5215.0991 2293.9400 -48.9240 10358.1290 0.0000 26304.6043 0.0000 73375.9108 0.0000 73375.9108 73375.9108 0.0000 LINE MINIMIZER BRACKET: DX 0.000100074 2.03013e-05 DU -92.0614 4.2609 DUDX -1.95136e+06 42365.4 371246 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 12649.0511 16610.1863 5207.8180 2293.0687 -48.9225 10360.4994 0.0000 26304.6565 0.0000 73376.3574 0.0000 73376.3574 73376.3574 0.0000 LINE MINIMIZER BRACKET: DX 1.00074e-05 2.03013e-05 DU -0.446562 4.2609 DUDX -133003 42365.4 371246 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 12646.7014 16607.8411 5213.2111 2293.7176 -48.9236 10358.6940 0.0000 26304.6171 0.0000 73375.8586 0.0000 73375.8586 73375.8586 0.0000 LINE MINIMIZER BRACKET: DX 7.57047e-06 2.4369e-06 DU -0.49876 0.0521976 DUDX -133003 437.94 42365.4 LINE MINIMIZER REDUCING GRADIENT FROM 2.42016e+06 TO 2420.16 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 12619.6216 16553.5417 5223.7316 2280.3142 -48.9648 10319.8468 0.0000 26304.0287 0.0000 73252.1199 0.0000 73252.1199 73252.1199 0.0000 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 12617.7616 16514.3244 5324.6097 2276.3639 -49.0021 10298.5705 0.0000 26303.3384 0.0000 73285.9663 0.0000 73285.9663 73285.9663 0.0000 LINE MINIMIZER BRACKET: DX 9.70333e-05 9.70333e-05 DU -123.739 33.8464 DUDX -2.42016e+06 -388701 1.0416e+06 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 12616.7256 16541.6676 5243.1628 2278.4767 -48.9750 10312.5155 0.0000 26303.8569 0.0000 73247.4300 0.0000 73247.4300 73247.4300 0.0000 LINE MINIMIZER BRACKET: DX 2.55704e-05 7.14629e-05 DU -4.68994 38.5363 DUDX -388701 17050 1.0416e+06 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 12616.9373 16542.8067 5240.9657 2278.6330 -48.9740 10313.1936 0.0000 26303.8744 0.0000 73247.4367 0.0000 73247.4367 73247.4367 0.0000 LINE MINIMIZER BRACKET: DX 2.55704e-06 7.14629e-05 DU -0.00666385 38.5363 DUDX -22276.3 17050 1.0416e+06 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 12616.8153 16542.1603 5242.2032 2278.5437 -48.9746 10312.8081 0.0000 26303.8644 0.0000 73247.4205 0.0000 73247.4205 73247.4205 0.0000 LINE MINIMIZER BRACKET: DX 1.44803e-06 1.10901e-06 DU -0.0161795 0.00951566 DUDX -22276.3 24.6683 17050 LINE MINIMIZER REDUCING GRADIENT FROM 1.84073e+06 TO 1840.73 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 12612.4207 16499.9394 5218.8021 2286.3003 -49.0260 10287.5257 0.0000 26303.4649 0.0000 73159.4273 0.0000 73159.4273 73159.4273 0.0000 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 12626.9517 16473.7138 5404.0591 2305.2487 -49.0748 10280.1240 0.0000 26302.9857 0.0000 73344.0082 0.0000 73344.0082 73344.0082 0.0000 LINE MINIMIZER BRACKET: DX 0.000130129 0.000130129 DU -87.9932 184.581 DUDX -1.84073e+06 421490 2.34916e+06 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 12611.8259 16506.8324 5205.9585 2283.8696 -49.0163 10291.0141 0.0000 26303.5469 0.0000 73154.0311 0.0000 73154.0311 73154.0311 0.0000 LINE MINIMIZER BRACKET: DX 0.000105146 2.49834e-05 DU -93.3893 5.39614 DUDX -1.84073e+06 8588.31 421490 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 12611.7809 16509.9081 5202.9602 2282.9742 -49.0122 10292.6776 0.0000 26303.5806 0.0000 73154.8694 0.0000 73154.8694 73154.8694 0.0000 LINE MINIMIZER BRACKET: DX 1.05146e-05 2.49834e-05 DU -0.838286 5.39614 DUDX -168308 8588.31 421490 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 12611.8159 16507.1353 5205.5938 2283.7766 -49.0159 10291.1752 0.0000 26303.5503 0.0000 73154.0313 0.0000 73154.0313 73154.0313 0.0000 LINE MINIMIZER BRACKET: DX 1.05146e-06 2.49834e-05 DU -0.000194609 5.39614 DUDX -9027.9 8588.31 421490 LINE MINIMIZER REDUCING GRADIENT FROM 1.775e+06 TO 1775 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 12587.9801 16458.4494 5202.8130 2297.0142 -49.0661 10267.0030 0.0000 26303.1257 0.0000 73067.3193 0.0000 73067.3193 73067.3193 0.0000 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 12589.6408 16428.6164 5374.7138 2323.3468 -49.1133 10263.3734 0.0000 26302.5452 0.0000 73233.1231 0.0000 73233.1231 73233.1231 0.0000 LINE MINIMIZER BRACKET: DX 0.000135863 0.000135863 DU -86.712 165.804 DUDX -1.775e+06 316809 2.09958e+06 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 12590.2524 16465.2249 5190.5391 2293.8898 -49.0580 10269.6200 0.0000 26303.2066 0.0000 73063.6749 0.0000 73063.6749 73063.6749 0.0000 LINE MINIMIZER BRACKET: DX 0.000113329 2.25346e-05 DU -90.3565 3.64447 DUDX -1.775e+06 5896.61 316809 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 12591.6550 16468.8286 5186.2238 2292.4557 -49.0539 10271.1475 0.0000 26303.2456 0.0000 73064.5023 0.0000 73064.5023 73064.5023 0.0000 LINE MINIMIZER BRACKET: DX 1.13329e-05 2.25346e-05 DU -0.827423 3.64447 DUDX -152097 5896.61 316809 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 12590.3849 16465.5794 5190.0512 2293.7423 -49.0576 10269.7664 0.0000 26303.2105 0.0000 73063.6771 0.0000 73063.6771 73063.6771 0.0000 LINE MINIMIZER BRACKET: DX 1.13329e-06 2.25346e-05 DU -0.00220973 3.64447 DUDX -9856.22 5896.61 316809 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 12590.3020 16465.3580 5190.3543 2293.8343 -49.0579 10269.6748 0.0000 26303.2080 0.0000 73063.6735 0.0000 73063.6735 73063.6735 0.0000 LINE MINIMIZER BRACKET: DX 7.07455e-07 4.25833e-07 DU -0.0035357 0.00132597 DUDX -9856.22 -21.2751 5896.61 LINE MINIMIZER REDUCING GRADIENT FROM 1.41092e+06 TO 1410.92 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 12558.8622 16412.8896 5213.3932 2276.3335 -49.0929 10224.5998 0.0000 26302.4596 0.0000 72939.4449 0.0000 72939.4449 72939.4449 0.0000 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 12558.1123 16376.8187 5397.1894 2268.9762 -49.1245 10199.4049 0.0000 26301.5986 0.0000 73052.9757 0.0000 73052.9757 73052.9757 0.0000 LINE MINIMIZER BRACKET: DX 0.000163395 0.000163395 DU -124.229 113.531 DUDX -1.41092e+06 -84082.6 1.50756e+06 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 12557.3513 16408.5730 5223.8117 2275.0822 -49.0962 10221.1748 0.0000 26302.3786 0.0000 72939.2754 0.0000 72939.2754 72939.2754 0.0000 LINE MINIMIZER BRACKET: DX 1.63395e-05 0.000147056 DU -0.169448 113.7 DUDX -84082.6 63893.2 1.50756e+06 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 12557.9634 16410.4100 5219.1280 2275.6078 -49.0948 10222.6238 0.0000 26302.4136 0.0000 72939.0519 0.0000 72939.0519 72939.0519 0.0000 LINE MINIMIZER BRACKET: DX 9.31061e-06 7.02891e-06 DU -0.393 0.223553 DUDX -84082.6 -166.34 63893.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.80218e+06 TO 1802.18 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 12524.5775 16363.3644 5213.7187 2272.5951 -49.1179 10189.4626 0.0000 26301.9438 0.0000 72816.5442 0.0000 72816.5442 72816.5442 0.0000 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 12523.3038 16331.9336 5356.7586 2282.8104 -49.1395 10172.0505 0.0000 26301.3609 0.0000 72919.0783 0.0000 72919.0783 72919.0783 0.0000 LINE MINIMIZER BRACKET: DX 0.000124259 0.000124259 DU -122.508 102.534 DUDX -1.80218e+06 -138039 1.83631e+06 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 12522.9538 16359.5349 5220.7280 2272.9795 -49.1201 10186.9988 0.0000 26301.8908 0.0000 72815.9657 0.0000 72815.9657 72815.9657 0.0000 LINE MINIMIZER BRACKET: DX 1.24259e-05 0.000111833 DU -0.578475 103.113 DUDX -138039 45533.2 1.83631e+06 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 12523.3251 16360.4672 5218.8541 2272.8720 -49.1196 10187.5933 0.0000 26301.9040 0.0000 72815.8961 0.0000 72815.8961 72815.8961 0.0000 LINE MINIMIZER BRACKET: DX 9.35389e-06 3.07205e-06 DU -0.648096 0.0696202 DUDX -138039 -186.748 45533.2 LINE MINIMIZER REDUCING GRADIENT FROM 2.25173e+06 TO 2251.73 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 12506.2769 16314.6377 5261.3381 2268.9678 -49.1500 10151.8117 0.0000 26301.3180 0.0000 72755.2003 0.0000 72755.2003 72755.2003 0.0000 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 12516.2075 16283.1384 5485.8859 2274.9126 -49.1786 10131.7809 0.0000 26300.6359 0.0000 72943.3826 0.0000 72943.3826 72943.3826 0.0000 LINE MINIMIZER BRACKET: DX 9.71646e-05 9.71646e-05 DU -60.6958 188.182 DUDX -2.25173e+06 831584 2.84546e+06 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 12508.4639 16326.3214 5226.3443 2268.9591 -49.1415 10160.5035 0.0000 26301.4953 0.0000 72742.9460 0.0000 72742.9460 72742.9460 0.0000 LINE MINIMIZER BRACKET: DX 6.9422e-05 2.77426e-05 DU -72.9501 12.2543 DUDX -2.25173e+06 37627.3 831584 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 12509.3505 16329.4228 5220.2747 2269.0941 -49.1394 10162.8733 0.0000 26301.5384 0.0000 72743.4144 0.0000 72743.4144 72743.4144 0.0000 LINE MINIMIZER BRACKET: DX 6.9422e-06 2.77426e-05 DU -0.468399 12.2543 DUDX -173278 37627.3 831584 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 12508.6127 16326.8714 5225.1753 2268.9791 -49.1411 10160.9221 0.0000 26301.5031 0.0000 72742.9225 0.0000 72742.9225 72742.9225 0.0000 LINE MINIMIZER BRACKET: DX 5.69948e-06 1.24272e-06 DU -0.491944 0.0235448 DUDX -173278 182.691 37627.3 LINE MINIMIZER REDUCING GRADIENT FROM 2.21533e+06 TO 2215.33 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 12491.4725 16289.2607 5240.3868 2261.9580 -49.1562 10114.9477 0.0000 26300.6817 0.0000 72649.5511 0.0000 72649.5511 72649.5511 0.0000 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 12498.9815 16262.9930 5437.5026 2266.8708 -49.1693 10085.6329 0.0000 26299.7952 0.0000 72802.6068 0.0000 72802.6068 72802.6068 0.0000 LINE MINIMIZER BRACKET: DX 9.63709e-05 9.63709e-05 DU -93.3713 153.056 DUDX -2.21533e+06 316331 2.78553e+06 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 12492.2774 16293.2714 5228.5955 2262.2125 -49.1545 10119.7297 0.0000 26300.7863 0.0000 72647.7184 0.0000 72647.7184 72647.7184 0.0000 LINE MINIMIZER BRACKET: DX 8.45109e-05 1.186e-05 DU -95.2041 1.83276 DUDX -2.21533e+06 -7241.48 316331 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 12492.1802 16292.8627 5229.6459 2262.1788 -49.1547 10119.2403 0.0000 26300.7759 0.0000 72647.7289 0.0000 72647.7289 72647.7289 0.0000 LINE MINIMIZER BRACKET: DX 8.45109e-05 1.186e-06 DU -95.2041 0.0105854 DUDX -2.21533e+06 -7241.48 25097.8 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 12492.2553 16293.1797 5228.8283 2262.2048 -49.1545 10119.6199 0.0000 26300.7840 0.0000 72647.7174 0.0000 72647.7174 72647.7174 0.0000 LINE MINIMIZER BRACKET: DX 2.65619e-07 9.20382e-07 DU -0.000965345 0.0115507 DUDX -7241.48 0.495094 25097.8 LINE MINIMIZER REDUCING GRADIENT FROM 2.37393e+06 TO 2373.93 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 12474.7312 16255.2187 5217.8730 2279.5052 -49.1566 10083.7696 0.0000 26300.0998 0.0000 72562.0409 0.0000 72562.0409 72562.0409 0.0000 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 12481.7615 16229.6608 5340.8262 2304.6374 -49.1570 10063.4357 0.0000 26299.3550 0.0000 72670.5195 0.0000 72670.5195 72670.5195 0.0000 LINE MINIMIZER BRACKET: DX 8.79666e-05 8.79666e-05 DU -85.6765 108.479 DUDX -2.37393e+06 269825 2.08127e+06 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 12475.4666 16258.7646 5211.3056 2277.1319 -49.1565 10086.9315 0.0000 26300.1768 0.0000 72560.6204 0.0000 72560.6204 72560.6204 0.0000 LINE MINIMIZER BRACKET: DX 7.84249e-05 9.54163e-06 DU -87.0969 1.42046 DUDX -2.37393e+06 26123.6 269825 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 12476.2862 16261.7868 5207.1523 2275.2534 -49.1564 10089.6655 0.0000 26300.2396 0.0000 72561.2275 0.0000 72561.2275 72561.2275 0.0000 LINE MINIMIZER BRACKET: DX 7.84249e-06 9.54163e-06 DU -0.607074 1.42046 DUDX -182120 26123.6 269825 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 12475.5594 16259.1406 5210.7183 2276.8911 -49.1565 10087.2697 0.0000 26300.1847 0.0000 72560.6074 0.0000 72560.6074 72560.6074 0.0000 LINE MINIMIZER BRACKET: DX 6.85307e-06 9.89425e-07 DU -0.620125 0.0130505 DUDX -182120 242.108 26123.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.84522e+06 TO 2845.22 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 12454.1268 16206.6820 5218.4057 2279.0739 -49.1620 10055.2621 0.0000 26299.4191 0.0000 72463.8075 0.0000 72463.8075 72463.8075 0.0000 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 12456.0109 16167.8315 5348.6565 2290.3876 -49.1653 10038.6568 0.0000 26298.5907 0.0000 72550.9687 0.0000 72550.9687 72550.9687 0.0000 LINE MINIMIZER BRACKET: DX 7.21792e-05 7.21792e-05 DU -96.7999 87.1612 DUDX -2.84522e+06 6830.88 2.32277e+06 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 12455.2310 16211.3248 5211.5790 2278.4212 -49.1616 10057.7972 0.0000 26299.4985 0.0000 72464.6901 0.0000 72464.6901 72464.6901 0.0000 LINE MINIMIZER BRACKET: DX 7.21792e-06 7.21792e-05 DU -0.882588 87.1612 DUDX -252127 6830.88 2.32277e+06 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 12454.2267 16207.1402 5217.6667 2279.0044 -49.1620 10055.5087 0.0000 26299.4270 0.0000 72463.8118 0.0000 72463.8118 72463.8118 0.0000 LINE MINIMIZER BRACKET: DX 7.21792e-07 7.21792e-05 DU -0.00435064 87.1612 DUDX -18861 6830.88 2.32277e+06 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 12454.1531 16206.8036 5218.2082 2279.0553 -49.1620 10055.3275 0.0000 26299.4212 0.0000 72463.8068 0.0000 72463.8068 72463.8068 0.0000 LINE MINIMIZER BRACKET: DX 5.30071e-07 1.91722e-07 DU -0.00501955 0.000668905 DUDX -18861 11.1328 6830.88 LINE MINIMIZER REDUCING GRADIENT FROM 2.37056e+06 TO 2370.56 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 12430.7011 16159.6168 5208.3226 2273.6984 -49.1478 10023.1321 0.0000 26298.5885 0.0000 72344.9117 0.0000 72344.9117 72344.9117 0.0000 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 12430.1107 16125.0952 5280.6023 2276.8657 -49.1315 10006.0840 0.0000 26297.7126 0.0000 72367.3389 0.0000 72367.3389 72367.3389 0.0000 LINE MINIMIZER BRACKET: DX 8.54266e-05 8.54266e-05 DU -118.895 22.4272 DUDX -2.37056e+06 -514185 1.0063e+06 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 12427.9553 16146.7472 5224.3456 2273.9262 -49.1427 10015.7438 0.0000 26298.3028 0.0000 72337.8784 0.0000 72337.8784 72337.8784 0.0000 LINE MINIMIZER BRACKET: DX 2.82761e-05 5.71505e-05 DU -7.03337 29.4606 DUDX -514185 11967.4 1.0063e+06 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 12428.1168 16147.9707 5222.3699 2273.8646 -49.1432 10016.4067 0.0000 26298.3316 0.0000 72337.9171 0.0000 72337.9171 72337.9171 0.0000 LINE MINIMIZER BRACKET: DX 2.82761e-06 5.71505e-05 DU -0.0387091 29.4606 DUDX -39419.2 11967.4 1.0063e+06 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 12427.9907 16147.0313 5223.8777 2273.9111 -49.1428 10015.8969 0.0000 26298.3095 0.0000 72337.8744 0.0000 72337.8744 72337.8744 0.0000 LINE MINIMIZER BRACKET: DX 2.16816e-06 6.59452e-07 DU -0.0426534 0.00394432 DUDX -39419.2 5.24724 11967.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.8539e+06 TO 1853.9 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 12401.8499 16102.5888 5195.8124 2279.8946 -49.1261 10000.2711 0.0000 26297.8252 0.0000 72229.1157 0.0000 72229.1157 72229.1157 0.0000 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 12393.5460 16070.5734 5252.5961 2292.1550 -49.1075 10004.4343 0.0000 26297.2802 0.0000 72261.4776 0.0000 72261.4776 72261.4776 0.0000 LINE MINIMIZER BRACKET: DX 0.000109255 0.000109255 DU -108.759 32.3618 DUDX -1.8539e+06 -326243 902517 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 12397.9263 16093.0030 5203.1838 2282.5310 -49.1214 9999.3355 0.0000 26297.6879 0.0000 72224.5461 0.0000 72224.5461 72224.5461 0.0000 LINE MINIMIZER BRACKET: DX 2.86318e-05 8.06231e-05 DU -4.56966 36.9315 DUDX -326243 5618.79 902517 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 12398.2633 16093.9231 5202.1954 2282.2485 -49.1219 9999.3668 0.0000 26297.7018 0.0000 72224.5770 0.0000 72224.5770 72224.5770 0.0000 LINE MINIMIZER BRACKET: DX 2.86318e-06 8.06231e-05 DU -0.0308931 36.9315 DUDX -27194.1 5618.79 902517 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 12397.9831 16093.1599 5203.0107 2282.4824 -49.1215 9999.3399 0.0000 26297.6902 0.0000 72224.5447 0.0000 72224.5447 72224.5447 0.0000 LINE MINIMIZER BRACKET: DX 2.37296e-06 4.90221e-07 DU -0.0322786 0.00138553 DUDX -27194.1 6.19565 5618.79 LINE MINIMIZER REDUCING GRADIENT FROM 1.92051e+06 TO 1920.51 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 12360.3926 16059.2893 5200.1041 2295.8828 -49.1072 9980.8064 0.0000 26297.1093 0.0000 72144.4774 0.0000 72144.4774 72144.4774 0.0000 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 12342.3605 16034.0489 5368.0166 2318.5739 -49.0907 9989.4076 0.0000 26296.4873 0.0000 72299.8040 0.0000 72299.8040 72299.8040 0.0000 LINE MINIMIZER BRACKET: DX 0.000108278 0.000108278 DU -80.0673 155.327 DUDX -1.92051e+06 385329 2.41013e+06 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 12365.4567 16064.4573 5187.7337 2292.8916 -49.1098 9982.2461 0.0000 26297.2120 0.0000 72140.8875 0.0000 72140.8875 72140.8875 0.0000 LINE MINIMIZER BRACKET: DX 8.97312e-05 1.85469e-05 DU -83.6572 3.58986 DUDX -1.92051e+06 698.615 385329 LINE MINIMIZER REDUCING GRADIENT FROM 2.317e+06 TO 2317 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 12325.8978 16014.4965 5190.0069 2303.7441 -49.0984 9971.7024 0.0000 26296.5033 0.0000 72053.2526 0.0000 72053.2526 72053.2526 0.0000 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 12311.5861 15974.8835 5312.5859 2323.6425 -49.0841 10005.2441 0.0000 26295.7536 0.0000 72174.6115 0.0000 72174.6115 72174.6115 0.0000 LINE MINIMIZER BRACKET: DX 9.3327e-05 9.3327e-05 DU -87.6349 121.359 DUDX -2.317e+06 178161 2.42701e+06 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 12328.7227 16019.0326 5184.0651 2302.2420 -49.0997 9971.0993 0.0000 26296.5762 0.0000 72052.6382 0.0000 72052.6382 72052.6382 0.0000 LINE MINIMIZER BRACKET: DX 8.39943e-05 9.3327e-06 DU -88.2493 0.614443 DUDX -2.317e+06 -46508.8 178161 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 12328.1173 16018.0854 5185.1934 2302.5454 -49.0994 9971.1901 0.0000 26296.5612 0.0000 72052.5933 0.0000 72052.5933 72052.5933 0.0000 LINE MINIMIZER BRACKET: DX 1.93176e-06 7.40094e-06 DU -0.044883 0.659326 DUDX -46508.8 -1.42893 178161 LINE MINIMIZER REDUCING GRADIENT FROM 1.81093e+06 TO 1810.93 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 12292.9926 15958.4247 5191.6569 2303.8479 -49.0498 9970.2270 0.0000 26295.8535 0.0000 71963.9528 0.0000 71963.9528 71963.9528 0.0000 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 12284.4317 15908.3589 5306.2836 2311.9715 -48.9971 10029.9083 0.0000 26295.1151 0.0000 72087.0720 0.0000 72087.0720 72087.0720 0.0000 LINE MINIMIZER BRACKET: DX 0.000110765 0.000110765 DU -88.6405 123.119 DUDX -1.81093e+06 118844 2.15683e+06 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 12295.3194 15964.0008 5185.9830 2303.4060 -49.0549 9968.1038 0.0000 26295.9258 0.0000 71963.6838 0.0000 71963.6838 71963.6838 0.0000 LINE MINIMIZER BRACKET: DX 9.96888e-05 1.10765e-05 DU -88.9095 0.268957 DUDX -1.81093e+06 -69932.1 118844 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 12294.4249 15961.9204 5187.9611 2303.5620 -49.0530 9968.8254 0.0000 26295.8990 0.0000 71963.5397 0.0000 71963.5397 71963.5397 0.0000 LINE MINIMIZER BRACKET: DX 4.11089e-06 6.96564e-06 DU -0.144053 0.41301 DUDX -69932.1 -112.926 118844 LINE MINIMIZER REDUCING GRADIENT FROM 1.59978e+06 TO 1599.78 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 12261.1407 15903.0408 5205.7259 2301.9377 -48.9997 9992.9415 0.0000 26295.3180 0.0000 71911.1049 0.0000 71911.1049 71911.1049 0.0000 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 12250.1892 15853.9826 5311.1187 2307.2737 -48.9434 10071.2250 0.0000 26294.7070 0.0000 72039.5529 0.0000 72039.5529 72039.5529 0.0000 LINE MINIMIZER BRACKET: DX 0.000110882 0.000110882 DU -52.4349 128.448 DUDX -1.59978e+06 312174 2.03994e+06 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 12265.9932 15914.0254 5195.1011 2301.7038 -49.0105 9984.5163 0.0000 26295.4361 0.0000 71907.7654 0.0000 71907.7654 71907.7654 0.0000 LINE MINIMIZER BRACKET: DX 8.88364e-05 2.20457e-05 DU -55.7743 3.33947 DUDX -1.59978e+06 -8058.57 312174 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 12265.4684 15912.9098 5196.0057 2301.7147 -49.0094 9985.2691 0.0000 26295.4243 0.0000 71907.7826 0.0000 71907.7826 71907.7826 0.0000 LINE MINIMIZER BRACKET: DX 8.88364e-05 2.20457e-06 DU -55.7743 0.0171782 DUDX -1.59978e+06 -8058.57 23652.4 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 12265.8590 15913.7415 5195.3277 2301.7063 -49.0102 9984.7058 0.0000 26295.4331 0.0000 71907.7631 0.0000 71907.7631 71907.7631 0.0000 LINE MINIMIZER BRACKET: DX 5.60407e-07 1.64416e-06 DU -0.00225836 0.0194366 DUDX -8058.57 -4.34185 23652.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.80029e+06 TO 1800.29 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 12229.6455 15866.9606 5191.7735 2304.9449 -48.9499 10004.4732 0.0000 26294.8922 0.0000 71843.7400 0.0000 71843.7400 71843.7400 0.0000 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 12213.0784 15830.1126 5253.5833 2314.4397 -48.8865 10058.1467 0.0000 26294.3214 0.0000 71914.7956 0.0000 71914.7956 71914.7956 0.0000 LINE MINIMIZER BRACKET: DX 9.02223e-05 9.02223e-05 DU -64.0232 71.0556 DUDX -1.80029e+06 18065.4 1.5786e+06 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 12232.3872 15871.2115 5189.2106 2304.3391 -48.9561 10001.1101 0.0000 26294.9476 0.0000 71844.2501 0.0000 71844.2501 71844.2501 0.0000 LINE MINIMIZER BRACKET: DX 9.02223e-06 9.02223e-05 DU -0.510108 71.0556 DUDX -130937 18065.4 1.5786e+06 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 12229.9670 15867.4700 5191.4284 2304.8682 -48.9507 10004.0484 0.0000 26294.8989 0.0000 71843.7301 0.0000 71843.7301 71843.7301 0.0000 LINE MINIMIZER BRACKET: DX 7.92987e-06 1.09236e-06 DU -0.519979 0.0098711 DUDX -130937 -41.7425 18065.4 LINE MINIMIZER REDUCING GRADIENT FROM 2.28624e+06 TO 2286.24 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 12202.0761 15830.0121 5177.8418 2311.6946 -48.8971 10013.9857 0.0000 26294.3106 0.0000 71781.0237 0.0000 71781.0237 71781.0237 0.0000 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 12190.2690 15803.8825 5189.7396 2323.0009 -48.8403 10049.7486 0.0000 26293.6955 0.0000 71801.4959 0.0000 71801.4959 71801.4959 0.0000 LINE MINIMIZER BRACKET: DX 6.78068e-05 6.78068e-05 DU -62.7064 20.4722 DUDX -2.28624e+06 -329792 956101 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 12197.4290 15822.0728 5178.4639 2314.2108 -48.8826 10020.5881 0.0000 26294.1521 0.0000 71778.0342 0.0000 71778.0342 71778.0342 0.0000 LINE MINIMIZER BRACKET: DX 1.76997e-05 5.01072e-05 DU -2.98947 23.4617 DUDX -329792 -6701.1 956101 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 12196.3132 15819.9674 5178.9567 2314.9788 -48.8785 10022.7887 0.0000 26294.1070 0.0000 71778.2332 0.0000 71778.2332 71778.2332 0.0000 LINE MINIMIZER BRACKET: DX 1.76997e-05 5.01072e-06 DU -2.98947 0.198969 DUDX -329792 -6701.1 86231.7 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 12197.3134 15821.8594 5178.5069 2314.2865 -48.8822 10020.8015 0.0000 26294.1476 0.0000 71778.0332 0.0000 71778.0332 71778.0332 0.0000 LINE MINIMIZER BRACKET: DX 5.01072e-07 4.50965e-06 DU -0.0010381 0.200007 DUDX -6701.1 2561.73 86231.7 LINE MINIMIZER REDUCING GRADIENT FROM 2.58046e+06 TO 2580.46 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 12180.8782 15796.9947 5165.1568 2319.1658 -48.8474 10014.9428 0.0000 26293.5827 0.0000 71721.8736 0.0000 71721.8736 71721.8736 0.0000 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 12173.8267 15779.8167 5168.7031 2326.6278 -48.8103 10028.6753 0.0000 26293.0026 0.0000 71721.8419 0.0000 71721.8419 71721.8419 0.0000 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 12176.5351 15770.3175 5188.9507 2336.6412 -48.7712 10065.8376 0.0000 26292.4107 0.0000 71781.9217 0.0000 71781.9217 71781.9217 0.0000 LINE MINIMIZER BRACKET: DX 4.89319e-05 4.89319e-05 DU -0.0317071 60.0798 DUDX -584668 596634 1.88034e+06 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 12176.1546 15787.4329 5164.8268 2322.5796 -48.8291 10019.1783 0.0000 26293.2939 0.0000 71714.6370 0.0000 71714.6370 71714.6370 0.0000 LINE MINIMIZER BRACKET: DX 2.44925e-05 2.44394e-05 DU -7.23664 7.20493 DUDX -584668 -3309.08 596634 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 12175.8138 15786.5848 5165.0258 2322.9556 -48.8272 10019.8833 0.0000 26293.2649 0.0000 71714.7010 0.0000 71714.7010 71714.7010 0.0000 LINE MINIMIZER BRACKET: DX 2.44925e-05 2.44394e-06 DU -7.23664 0.0640045 DUDX -584668 -3309.08 55718.9 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 12176.1195 15787.3472 5164.8448 2322.6169 -48.8289 10019.2464 0.0000 26293.2910 0.0000 71714.6369 0.0000 71714.6369 71714.6369 0.0000 LINE MINIMIZER BRACKET: DX 2.44394e-07 2.19955e-06 DU -6.32945e-05 0.0640678 DUDX -3309.08 2584.77 55718.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.7e+06 TO 2700 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 12165.7496 15770.0015 5158.8096 2323.5152 -48.8033 10005.2915 0.0000 26292.7519 0.0000 71667.3159 0.0000 71667.3159 71667.3159 0.0000 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 12161.7860 15757.4084 5168.0977 2326.0839 -48.7765 10007.0120 0.0000 26292.2015 0.0000 71663.8129 0.0000 71663.8129 71663.8129 0.0000 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 12164.5984 15749.4531 5192.8702 2330.3163 -48.7487 10026.2897 0.0000 26291.6390 0.0000 71706.4181 0.0000 71706.4181 71706.4181 0.0000 LINE MINIMIZER BRACKET: DX 3.86404e-05 3.86404e-05 DU -3.50299 42.6051 DUDX -665330 493801 1.72633e+06 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 12162.6561 15762.1556 5162.2869 2324.7951 -48.7880 10004.2830 0.0000 26292.4355 0.0000 71659.8243 0.0000 71659.8243 71659.8243 0.0000 LINE MINIMIZER BRACKET: DX 2.2317e-05 1.63234e-05 DU -7.49166 3.98868 DUDX -665330 -3111.94 493801 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 12162.5155 15761.6433 5162.7435 2324.9106 -48.7869 10004.4210 0.0000 26292.4121 0.0000 71659.8592 0.0000 71659.8592 71659.8592 0.0000 LINE MINIMIZER BRACKET: DX 2.2317e-05 1.63234e-06 DU -7.49166 0.0349663 DUDX -665330 -3111.94 46059.1 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 12162.6415 15762.1040 5162.3313 2324.8065 -48.7879 10004.2955 0.0000 26292.4331 0.0000 71659.8241 0.0000 71659.8241 71659.8241 0.0000 LINE MINIMIZER BRACKET: DX 1.63234e-07 1.4691e-06 DU -0.000161923 0.0351282 DUDX -3111.94 1800.14 46059.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.01661e+06 TO 3016.61 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 12133.2439 15733.2749 5265.6557 2317.5246 -48.8022 9858.8262 0.0000 26292.3106 0.0000 71552.0337 0.0000 71552.0337 71552.0337 0.0000 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 12123.2150 15705.2280 5585.0582 2321.2497 -48.8159 9777.8437 0.0000 26292.1897 0.0000 71755.9685 0.0000 71755.9685 71755.9685 0.0000 LINE MINIMIZER BRACKET: DX 0.000120142 0.000120142 DU -107.79 203.935 DUDX -3.01661e+06 773906 2.41595e+06 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 12138.3066 15740.0074 5214.0696 2317.9347 -48.7989 9885.0664 0.0000 26292.3387 0.0000 71538.9244 0.0000 71538.9244 71538.9244 0.0000 LINE MINIMIZER BRACKET: DX 9.23221e-05 2.78194e-05 DU -120.9 13.1092 DUDX -3.01661e+06 145333 773906 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 12140.2173 15742.2441 5199.8574 2318.2132 -48.7978 9894.5998 0.0000 26292.3480 0.0000 71538.6819 0.0000 71538.6819 71538.6819 0.0000 LINE MINIMIZER BRACKET: DX 8.30899e-05 9.23221e-06 DU -121.142 0.242512 DUDX -3.01661e+06 -95662.5 145333 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 12139.4540 15741.3668 5205.2418 2318.0949 -48.7983 9890.8076 0.0000 26292.3444 0.0000 71538.5112 0.0000 71538.5112 71538.5112 0.0000 LINE MINIMIZER BRACKET: DX 3.62164e-06 5.61057e-06 DU -0.170708 0.41322 DUDX -95662.5 928.567 145333 LINE MINIMIZER REDUCING GRADIENT FROM 5.87785e+06 TO 5877.85 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 12121.6266 15716.2944 5196.6048 2311.1721 -48.8018 9793.4367 0.0000 26292.1559 0.0000 71382.4886 0.0000 71382.4886 71382.4886 0.0000 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 12118.6658 15694.0168 5344.0133 2311.4858 -48.8049 9733.9826 0.0000 26291.9771 0.0000 71445.3366 0.0000 71445.3366 71445.3366 0.0000 LINE MINIMIZER BRACKET: DX 5.82262e-05 5.82262e-05 DU -156.023 62.848 DUDX -5.87785e+06 -267673 2.1241e+06 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 12120.6681 15713.8956 5206.9103 2310.9618 -48.8021 9786.1511 0.0000 26292.1376 0.0000 71381.9224 0.0000 71381.9224 71381.9224 0.0000 LINE MINIMIZER BRACKET: DX 5.82262e-06 5.24036e-05 DU -0.566196 63.4142 DUDX -267673 68118 2.1241e+06 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 12120.8534 15714.3871 5204.6779 2310.9999 -48.8021 9787.6230 0.0000 26292.1414 0.0000 71381.8806 0.0000 71381.8806 71381.8806 0.0000 LINE MINIMIZER BRACKET: DX 4.62333e-06 1.19929e-06 DU -0.607994 0.0417981 DUDX -267673 1411.66 68118 LINE MINIMIZER REDUCING GRADIENT FROM 2.31143e+06 TO 2311.43 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 12104.5706 15685.7613 5179.8469 2312.6481 -48.8302 9732.9937 0.0000 26291.9405 0.0000 71258.9309 0.0000 71258.9309 71258.9309 0.0000 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 12109.2586 15660.9302 5316.5538 2322.1328 -48.8578 9701.0318 0.0000 26291.7331 0.0000 71352.7824 0.0000 71352.7824 71352.7824 0.0000 LINE MINIMIZER BRACKET: DX 0.000113809 0.000113809 DU -122.95 93.8515 DUDX -2.31143e+06 -20529.7 1.57572e+06 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 12104.1051 15683.0851 5187.2890 2313.2829 -48.8330 9728.9106 0.0000 26291.9200 0.0000 71259.7597 0.0000 71259.7597 71259.7597 0.0000 LINE MINIMIZER BRACKET: DX 0.000113809 1.13809e-05 DU -122.95 0.828737 DUDX -2.31143e+06 -20529.7 165158 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 12104.5091 15685.4651 5180.5881 2312.7141 -48.8305 9732.5340 0.0000 26291.9382 0.0000 71258.9181 0.0000 71258.9181 71258.9181 0.0000 LINE MINIMIZER BRACKET: DX 1.25147e-06 1.01294e-05 DU -0.0128106 0.841548 DUDX -20529.7 189.097 165158 LINE MINIMIZER REDUCING GRADIENT FROM 1.36272e+06 TO 1362.72 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 12068.3113 15669.2806 5159.4839 2310.0879 -48.8662 9691.0290 0.0000 26291.6075 0.0000 71140.9340 0.0000 71140.9340 71140.9340 0.0000 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 12049.6394 15659.7355 5276.7903 2313.1996 -48.9015 9665.3687 0.0000 26291.2742 0.0000 71207.1061 0.0000 71207.1061 71207.1061 0.0000 LINE MINIMIZER BRACKET: DX 0.000165454 0.000165454 DU -117.984 66.1721 DUDX -1.36272e+06 -110804 867853 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 12065.4453 15667.9081 5166.2521 2310.1712 -48.8701 9687.5419 0.0000 26291.5715 0.0000 71140.0200 0.0000 71140.0200 71140.0200 0.0000 LINE MINIMIZER BRACKET: DX 1.79472e-05 0.000147507 DU -0.913981 67.0861 DUDX -110804 8417.27 867853 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 12065.7227 15668.0418 5165.5033 2310.1599 -48.8697 9687.8824 0.0000 26291.5750 0.0000 71140.0155 0.0000 71140.0155 71140.0155 0.0000 LINE MINIMIZER BRACKET: DX 1.61525e-05 1.79472e-06 DU -0.918559 0.00457792 DUDX -110804 -3357.71 8417.27 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 12065.6437 15668.0037 5165.7145 2310.1631 -48.8698 9687.7855 0.0000 26291.5740 0.0000 71140.0146 0.0000 71140.0146 71140.0146 0.0000 LINE MINIMIZER BRACKET: DX 5.09959e-07 1.28476e-06 DU -0.000846739 0.00542466 DUDX -3357.71 -8.45932 8417.27 LINE MINIMIZER REDUCING GRADIENT FROM 1.62993e+06 TO 1629.93 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 12039.5853 15638.1773 5128.4647 2300.9160 -48.8898 9655.4303 0.0000 26291.1487 0.0000 71004.8325 0.0000 71004.8325 71004.8325 0.0000 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 12032.7342 15617.4399 5190.4175 2296.6080 -48.9093 9635.7846 0.0000 26290.7254 0.0000 71014.8002 0.0000 71014.8002 71014.8002 0.0000 LINE MINIMIZER BRACKET: DX 0.000134137 0.000134137 DU -135.182 9.96768 DUDX -1.62993e+06 -431971 545899 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 12034.3252 15628.1907 5144.2680 2298.5262 -48.8982 9645.5886 0.0000 26290.9677 0.0000 70992.9683 0.0000 70992.9683 70992.9683 0.0000 LINE MINIMIZER BRACKET: DX 5.72245e-05 7.69126e-05 DU -11.8642 21.8319 DUDX -431971 10794.8 545899 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 12034.6945 15629.1138 5141.9316 2298.7268 -48.8974 9646.4727 0.0000 26290.9858 0.0000 70993.0279 0.0000 70993.0279 70993.0279 0.0000 LINE MINIMIZER BRACKET: DX 5.72245e-06 7.69126e-05 DU -0.0596465 21.8319 DUDX -31718 10794.8 545899 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 12034.4159 15628.4239 5143.6584 2298.5765 -48.8980 9645.8114 0.0000 26290.9724 0.0000 70992.9604 0.0000 70992.9604 70992.9604 0.0000 LINE MINIMIZER BRACKET: DX 4.26679e-06 1.45566e-06 DU -0.0674946 0.00784811 DUDX -31718 17.2656 10794.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.52516e+06 TO 1525.16 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 12015.7551 15600.3465 5133.0673 2288.4273 -48.8984 9592.6716 0.0000 26290.3502 0.0000 70871.7195 0.0000 70871.7195 70871.7195 0.0000 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 12015.9711 15581.7274 5270.6852 2285.4590 -48.8980 9554.0886 0.0000 26289.7187 0.0000 70948.7519 0.0000 70948.7519 70948.7519 0.0000 LINE MINIMIZER BRACKET: DX 0.000146377 0.000146377 DU -121.241 77.0324 DUDX -1.52516e+06 -135454 1.16175e+06 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 12014.9115 15598.0047 5140.5639 2287.8023 -48.8984 9588.0654 0.0000 26290.2860 0.0000 70870.7353 0.0000 70870.7353 70870.7353 0.0000 LINE MINIMIZER BRACKET: DX 1.49818e-05 0.000131395 DU -0.984162 78.0166 DUDX -135454 3907.79 1.16175e+06 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 12014.9870 15598.2344 5139.7439 2287.8614 -48.8984 9588.5192 0.0000 26290.2924 0.0000 70870.7398 0.0000 70870.7398 70870.7398 0.0000 LINE MINIMIZER BRACKET: DX 1.49818e-06 0.000131395 DU -0.00455394 78.0166 DUDX -9983.12 3907.79 1.16175e+06 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 12014.9325 15598.0692 5140.3317 2287.8189 -48.8984 9588.1929 0.0000 26290.2878 0.0000 70870.7345 0.0000 70870.7345 70870.7345 0.0000 LINE MINIMIZER BRACKET: DX 1.07683e-06 4.21347e-07 DU -0.00537351 0.000819577 DUDX -9983.12 2.17001 3907.79 LINE MINIMIZER REDUCING GRADIENT FROM 1.10718e+06 TO 1107.18 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 11992.9358 15584.0224 5138.7319 2285.9586 -48.9497 9540.5199 0.0000 26289.5775 0.0000 70782.7964 0.0000 70782.7964 70782.7964 0.0000 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 11992.8360 15583.2558 5346.6858 2296.9177 -49.0003 9511.3278 0.0000 26288.8719 0.0000 70970.8945 0.0000 70970.8945 70970.8945 0.0000 LINE MINIMIZER BRACKET: DX 0.000211055 0.000211055 DU -87.938 188.098 DUDX -1.10718e+06 270392 1.45544e+06 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 11995.5184 15585.7520 5121.3522 2285.2530 -48.9396 9548.4313 0.0000 26289.7168 0.0000 70777.0840 0.0000 70777.0840 70777.0840 0.0000 LINE MINIMIZER BRACKET: DX 0.000169524 4.15308e-05 DU -93.6504 5.7124 DUDX -1.10718e+06 3567.89 270392 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 11996.8167 15586.6038 5116.7209 2285.1142 -48.9355 9551.8663 0.0000 26289.7737 0.0000 70777.9600 0.0000 70777.9600 70777.9600 0.0000 LINE MINIMIZER BRACKET: DX 1.69524e-05 4.15308e-05 DU -0.875995 5.7124 DUDX -107036 3567.89 270392 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 11995.6418 15585.8334 5120.8243 2285.2352 -48.9392 9548.7694 0.0000 26289.7225 0.0000 70777.0873 0.0000 70777.0873 70777.0873 0.0000 LINE MINIMIZER BRACKET: DX 1.69524e-06 4.15308e-05 DU -0.00329799 5.7124 DUDX -7457.61 3567.89 270392 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 11995.5581 15585.7783 5121.1798 2285.2471 -48.9395 9548.5406 0.0000 26289.7186 0.0000 70777.0830 0.0000 70777.0830 70777.0830 0.0000 LINE MINIMIZER BRACKET: DX 1.14671e-06 5.48529e-07 DU -0.00428634 0.000988346 DUDX -7457.61 1.30117 3567.89 LINE MINIMIZER REDUCING GRADIENT FROM 1.28951e+06 TO 1289.51 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 11964.2945 15544.5101 5121.0461 2277.7100 -48.9546 9516.0859 0.0000 26289.1416 0.0000 70663.8336 0.0000 70663.8336 70663.8336 0.0000 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 11961.9319 15518.5172 5280.8411 2282.2221 -48.9685 9501.9055 0.0000 26288.5749 0.0000 70785.0241 0.0000 70785.0241 70785.0241 0.0000 LINE MINIMIZER BRACKET: DX 0.000188297 0.000188297 DU -113.249 121.191 DUDX -1.28951e+06 47206.1 1.22497e+06 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 11966.1310 15547.9562 5113.3270 2277.9396 -48.9532 9518.5096 0.0000 26289.1989 0.0000 70664.1091 0.0000 70664.1091 70664.1091 0.0000 LINE MINIMIZER BRACKET: DX 1.88297e-05 0.000188297 DU -0.275479 121.191 DUDX -76735.2 47206.1 1.22497e+06 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 11964.9614 15545.8075 5117.9121 2277.7836 -48.9541 9516.9896 0.0000 26289.1635 0.0000 70663.6636 0.0000 70663.6636 70663.6636 0.0000 LINE MINIMIZER BRACKET: DX 1.16423e-05 7.18735e-06 DU -0.445516 0.170037 DUDX -76735.2 87.2147 47206.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.17757e+06 TO 1177.57 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 11919.2445 15510.2388 5142.3111 2261.5439 -48.9415 9495.8714 0.0000 26288.4195 0.0000 70568.6876 0.0000 70568.6876 70568.6876 0.0000 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 11903.6974 15492.0139 5411.0469 2258.0929 -48.9275 9495.0632 0.0000 26287.6622 0.0000 70798.6490 0.0000 70798.6490 70798.6490 0.0000 LINE MINIMIZER BRACKET: DX 0.000206627 0.000206627 DU -94.9759 229.961 DUDX -1.17757e+06 300811 1.91978e+06 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 11925.8873 15515.8664 5119.1192 2263.8512 -48.9441 9498.4512 0.0000 26288.5675 0.0000 70562.7986 0.0000 70562.7986 70562.7986 0.0000 LINE MINIMIZER BRACKET: DX 0.00016576 4.08671e-05 DU -100.865 5.88902 DUDX -1.17757e+06 -11201 300811 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 11925.1700 15515.2729 5121.0077 2263.5986 -48.9439 9498.1577 0.0000 26288.5527 0.0000 70562.8158 0.0000 70562.8158 70562.8158 0.0000 LINE MINIMIZER BRACKET: DX 0.00016576 4.08671e-06 DU -100.865 0.017154 DUDX -1.17757e+06 -11201 19614.2 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 11925.6251 15515.6497 5119.7951 2263.7588 -48.9440 9498.3436 0.0000 26288.5620 0.0000 70562.7902 0.0000 70562.7902 70562.7902 0.0000 LINE MINIMIZER BRACKET: DX 1.48636e-06 2.60036e-06 DU -0.00841503 0.025569 DUDX -11201 -3.64903 19614.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.14505e+06 TO 1145.05 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 11896.2866 15468.9568 5122.5300 2268.8666 -48.9222 9494.2993 0.0000 26288.0896 0.0000 70490.1067 0.0000 70490.1067 70490.1067 0.0000 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 11895.3733 15437.0159 5342.2129 2287.2382 -48.8995 9511.3183 0.0000 26287.5882 0.0000 70711.8472 0.0000 70711.8472 70711.8472 0.0000 LINE MINIMIZER BRACKET: DX 0.000200867 0.000200867 DU -72.6835 221.74 DUDX -1.14505e+06 418145 1.71159e+06 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 11901.3978 15480.0561 5098.5666 2266.0218 -48.9282 9493.3399 0.0000 26288.2189 0.0000 70478.6730 0.0000 70478.6730 70478.6730 0.0000 LINE MINIMIZER BRACKET: DX 0.000147026 5.3841e-05 DU -84.1172 11.4337 DUDX -1.14505e+06 3993.46 418145 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 11903.1459 15483.2670 5094.9567 2265.4278 -48.9298 9493.3389 0.0000 26288.2539 0.0000 70479.4603 0.0000 70479.4603 70479.4603 0.0000 LINE MINIMIZER BRACKET: DX 1.47026e-05 5.3841e-05 DU -0.787288 11.4337 DUDX -111163 3993.46 418145 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 11901.5659 15480.3737 5098.1484 2265.9588 -48.9283 9493.3348 0.0000 26288.2223 0.0000 70478.6755 0.0000 70478.6755 70478.6755 0.0000 LINE MINIMIZER BRACKET: DX 1.47026e-06 5.3841e-05 DU -0.0025458 11.4337 DUDX -7498.65 3993.46 418145 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 11901.4563 15480.1668 5098.4193 2265.9997 -48.9282 9493.3380 0.0000 26288.2201 0.0000 70478.6719 0.0000 70478.6719 70478.6719 0.0000 LINE MINIMIZER BRACKET: DX 9.5747e-07 5.12787e-07 DU -0.00360315 0.00105735 DUDX -7498.65 -13.9934 3993.46 LINE MINIMIZER REDUCING GRADIENT FROM 1.17173e+06 TO 1171.73 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 11877.6767 15421.7285 5114.7099 2266.0341 -48.8706 9477.2322 0.0000 26288.0196 0.0000 70396.5305 0.0000 70396.5305 70396.5305 0.0000 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 11881.8211 15378.4399 5338.6257 2277.7583 -48.8109 9478.7596 0.0000 26287.7892 0.0000 70594.3829 0.0000 70594.3829 70594.3829 0.0000 LINE MINIMIZER BRACKET: DX 0.000188904 0.000188904 DU -82.1414 197.852 DUDX -1.17173e+06 315855 1.73663e+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 11880.3488 15432.7747 5093.7939 2265.0309 -48.8829 9479.1863 0.0000 26288.0640 0.0000 70390.3157 0.0000 70390.3157 70390.3157 0.0000 LINE MINIMIZER BRACKET: DX 0.000149163 3.97412e-05 DU -88.3562 6.21483 DUDX -1.17173e+06 -3190.26 315855 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 11880.0259 15431.6402 5095.4591 2265.1072 -48.8817 9478.9561 0.0000 26288.0596 0.0000 70390.3664 0.0000 70390.3664 70390.3664 0.0000 LINE MINIMIZER BRACKET: DX 0.000149163 3.97412e-06 DU -88.3562 0.0507256 DUDX -1.17173e+06 -3190.26 28719.1 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 11880.3159 15432.6610 5093.9562 2265.0383 -48.8828 9479.1629 0.0000 26288.0636 0.0000 70390.3151 0.0000 70390.3151 70390.3151 0.0000 LINE MINIMIZER BRACKET: DX 3.97412e-07 3.5767e-06 DU -0.000601549 0.0513271 DUDX -3190.26 0.197948 28719.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.09946e+06 TO 1099.46 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 11856.2628 15392.2449 5119.4837 2256.0715 -48.8277 9450.3564 0.0000 26288.1984 0.0000 70313.7901 0.0000 70313.7901 70313.7901 0.0000 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 11858.3657 15368.1633 5347.8007 2261.9523 -48.7714 9440.7032 0.0000 26288.2860 0.0000 70516.4997 0.0000 70516.4997 70516.4997 0.0000 LINE MINIMIZER BRACKET: DX 0.000198397 0.000198397 DU -76.525 202.71 DUDX -1.09946e+06 341183 1.65354e+06 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 11859.5864 15400.2859 5094.3756 2256.8098 -48.8407 9455.4526 0.0000 26288.1706 0.0000 70305.8402 0.0000 70305.8402 70305.8402 0.0000 LINE MINIMIZER BRACKET: DX 0.000151836 4.65605e-05 DU -84.4749 7.94989 DUDX -1.09946e+06 -475.628 341183 LINE MINIMIZER REDUCING GRADIENT FROM 1.16499e+06 TO 1164.99 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 11838.5269 15339.7247 5114.4542 2263.1247 -48.7885 9436.6721 0.0000 26288.7816 0.0000 70232.4956 0.0000 70232.4956 70232.4956 0.0000 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 11844.1655 15294.3857 5314.5340 2278.9111 -48.7356 9439.2198 0.0000 26289.3199 0.0000 70411.8004 0.0000 70411.8004 70411.8004 0.0000 LINE MINIMIZER BRACKET: DX 0.000188015 0.000188015 DU -73.3446 179.305 DUDX -1.16499e+06 350980 1.45989e+06 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 11841.1294 15352.7463 5090.8215 2260.5363 -48.8009 9439.3033 0.0000 26288.6427 0.0000 70224.3786 0.0000 70224.3786 70224.3786 0.0000 LINE MINIMIZER BRACKET: DX 0.000143493 4.45227e-05 DU -81.4616 8.11702 DUDX -1.16499e+06 10240 350980 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 11842.2851 15357.1195 5085.6150 2259.8350 -48.8049 9440.3980 0.0000 26288.5970 0.0000 70225.0448 0.0000 70225.0448 70225.0448 0.0000 LINE MINIMIZER BRACKET: DX 1.43493e-05 4.45227e-05 DU -0.666144 8.11702 DUDX -103324 10240 350980 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 11841.2381 15353.1797 5090.2468 2260.4631 -48.8013 9439.4074 0.0000 26288.6382 0.0000 70224.3720 0.0000 70224.3720 70224.3720 0.0000 LINE MINIMIZER BRACKET: DX 1.29143e-05 1.43493e-06 DU -0.672726 0.00658255 DUDX -103324 -1051.47 10240 LINE MINIMIZER REDUCING GRADIENT FROM 1.30241e+06 TO 1302.41 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 11817.3369 15283.9794 5119.3167 2256.0634 -48.7503 9425.6401 0.0000 26289.3170 0.0000 70142.9032 0.0000 70142.9032 70142.9032 0.0000 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 11818.6222 15231.1254 5316.3820 2264.9179 -48.6983 9439.4299 0.0000 26289.9131 0.0000 70311.6922 0.0000 70311.6922 70311.6922 0.0000 LINE MINIMIZER BRACKET: DX 0.000167109 0.000167109 DU -81.4689 168.789 DUDX -1.30241e+06 348943 1.57552e+06 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 11820.2265 15297.1398 5096.5199 2255.6846 -48.7610 9426.5081 0.0000 26289.1820 0.0000 70136.4999 0.0000 70136.4999 70136.4999 0.0000 LINE MINIMIZER BRACKET: DX 0.000132253 3.4856e-05 DU -87.8721 6.40327 DUDX -1.30241e+06 15033.2 348943 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 11821.6101 15302.3141 5090.0427 2255.7076 -48.7651 9427.1298 0.0000 26289.1299 0.0000 70137.1692 0.0000 70137.1692 70137.1692 0.0000 LINE MINIMIZER BRACKET: DX 1.32253e-05 3.4856e-05 DU -0.669295 6.40327 DUDX -116647 15033.2 348943 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 11820.3769 15297.7273 5095.7159 2255.6825 -48.7615 9426.5713 0.0000 26289.1761 0.0000 70136.4884 0.0000 70136.4884 70136.4884 0.0000 LINE MINIMIZER BRACKET: DX 1.17108e-05 1.51445e-06 DU -0.680758 0.0114633 DUDX -116647 79.1504 15033.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.15152e+06 TO 1151.52 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 11781.5937 15251.2802 5110.8812 2252.3245 -48.7359 9420.0886 0.0000 26289.7948 0.0000 70057.2269 0.0000 70057.2269 70057.2269 0.0000 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 11770.8523 15220.2060 5293.5864 2261.6621 -48.7087 9450.2259 0.0000 26290.3330 0.0000 70238.1570 0.0000 70238.1570 70238.1570 0.0000 LINE MINIMIZER BRACKET: DX 0.000187152 0.000187152 DU -79.2615 180.93 DUDX -1.15152e+06 298812 1.60078e+06 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 11787.3680 15259.6548 5092.4514 2251.9190 -48.7413 9419.0343 0.0000 26289.6733 0.0000 70051.3595 0.0000 70051.3595 70051.3595 0.0000 LINE MINIMIZER BRACKET: DX 0.000148442 3.87107e-05 DU -85.129 5.86748 DUDX -1.15152e+06 3203.52 298812 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 11789.8969 15263.0381 5087.4350 2251.9142 -48.7434 9418.9957 0.0000 26289.6258 0.0000 70052.1623 0.0000 70052.1623 70052.1623 0.0000 LINE MINIMIZER BRACKET: DX 1.48442e-05 3.87107e-05 DU -0.802836 5.86748 DUDX -111443 3203.52 298812 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 11787.6131 15259.9889 5091.8979 2251.9147 -48.7416 9419.0217 0.0000 26289.6685 0.0000 70051.3632 0.0000 70051.3632 70051.3632 0.0000 LINE MINIMIZER BRACKET: DX 1.48442e-06 3.87107e-05 DU -0.00371346 5.86748 DUDX -8239.64 3203.52 298812 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 11787.4366 15259.7485 5092.2949 2251.9177 -48.7414 9419.0306 0.0000 26289.6719 0.0000 70051.3588 0.0000 70051.3588 70051.3588 0.0000 LINE MINIMIZER BRACKET: DX 1.06766e-06 4.1676e-07 DU -0.00438234 0.000668874 DUDX -8239.64 -8.71739 3203.52 LINE MINIMIZER REDUCING GRADIENT FROM 1.03739e+06 TO 1037.39 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 11763.0003 15219.6981 5084.7540 2268.8255 -48.6648 9426.9535 0.0000 26290.2905 0.0000 70004.8571 0.0000 70004.8571 70004.8571 0.0000 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 11773.1403 15195.5578 5299.9078 2297.8312 -48.5852 9489.8227 0.0000 26290.7751 0.0000 70298.4497 0.0000 70298.4497 70298.4497 0.0000 LINE MINIMIZER BRACKET: DX 0.000219919 0.000219919 DU -46.5017 293.593 DUDX -1.03739e+06 594376 2.05546e+06 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 11768.0327 15232.7370 5058.1466 2260.8236 -48.6934 9419.1389 0.0000 26290.0774 0.0000 69980.2627 0.0000 69980.2627 69980.2627 0.0000 LINE MINIMIZER BRACKET: DX 0.000138813 8.11059e-05 DU -71.096 24.5944 DUDX -1.03739e+06 7250.04 594376 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 11769.3616 15235.1754 5056.9297 2259.6444 -48.6983 9418.4247 0.0000 26290.0390 0.0000 69980.8765 0.0000 69980.8765 69980.8765 0.0000 LINE MINIMIZER BRACKET: DX 1.38813e-05 8.11059e-05 DU -0.613754 24.5944 DUDX -95785.1 7250.04 594376 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 11768.1594 15232.9781 5057.9797 2260.7030 -48.6939 9419.0598 0.0000 26290.0736 0.0000 69980.2598 0.0000 69980.2598 69980.2598 0.0000 LINE MINIMIZER BRACKET: DX 1.24932e-05 1.38813e-06 DU -0.616724 0.00296989 DUDX -95785.1 -3028.86 7250.04 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 11768.1221 15232.9074 5058.0276 2260.7383 -48.6938 9419.0828 0.0000 26290.0746 0.0000 69980.2591 0.0000 69980.2591 69980.2591 0.0000 LINE MINIMIZER BRACKET: DX 4.0675e-07 9.81379e-07 DU -0.00067264 0.00364253 DUDX -3028.86 -16.3203 7250.04 LINE MINIMIZER REDUCING GRADIENT FROM 848795 TO 848.795 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 11744.4512 15182.2943 5131.4585 2253.5060 -48.6033 9385.1241 0.0000 26290.0613 0.0000 69938.2921 0.0000 69938.2921 69938.2921 0.0000 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 11752.3771 15146.0982 5476.9627 2260.5661 -48.5100 9379.3824 0.0000 26289.9082 0.0000 70256.7847 0.0000 70256.7847 70256.7847 0.0000 LINE MINIMIZER BRACKET: DX 0.000253906 0.000253906 DU -41.967 318.493 DUDX -848795 544294 1.92958e+06 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 11749.9098 15199.9820 5071.2340 2254.5878 -48.6383 9395.0706 0.0000 26290.0836 0.0000 69912.2295 0.0000 69912.2295 69912.2295 0.0000 LINE MINIMIZER BRACKET: DX 0.000156525 9.73811e-05 DU -68.0296 26.0626 DUDX -848795 -7218.71 544294 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 11749.1585 15198.1178 5075.4194 2254.3837 -48.6349 9393.8983 0.0000 26290.0824 0.0000 69912.4252 0.0000 69912.4252 69912.4252 0.0000 LINE MINIMIZER BRACKET: DX 0.000156525 9.73811e-06 DU -68.0296 0.195649 DUDX -848795 -7218.71 47418.9 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 11749.8080 15199.7344 5071.7639 2254.5596 -48.6379 9394.9135 0.0000 26290.0835 0.0000 69912.2249 0.0000 69912.2249 69912.2249 0.0000 LINE MINIMIZER BRACKET: DX 1.28702e-06 8.45109e-06 DU -0.00460374 0.200253 DUDX -7218.71 -6.78001 47418.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.57962e+06 TO 1579.62 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 11726.5906 15158.3246 5140.4383 2249.8690 -48.5609 9360.5673 0.0000 26289.8165 0.0000 69877.0453 0.0000 69877.0453 69877.0453 0.0000 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 11734.1947 15127.0921 5454.2806 2257.9253 -48.4814 9348.3413 0.0000 26289.4676 0.0000 70162.8201 0.0000 70162.8201 70162.8201 0.0000 LINE MINIMIZER BRACKET: DX 0.000145719 0.000145719 DU -35.1796 285.775 DUDX -1.57962e+06 967614 2.83739e+06 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 11732.2348 15173.7705 5078.2299 2250.1615 -48.5920 9371.8553 0.0000 26289.9323 0.0000 69847.5922 0.0000 69847.5922 69847.5922 0.0000 LINE MINIMIZER BRACKET: DX 8.74082e-05 5.83109e-05 DU -64.6327 29.4531 DUDX -1.57962e+06 24580 967614 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 11733.5018 15176.2183 5072.7319 2250.3877 -48.5966 9373.8365 0.0000 26289.9485 0.0000 69848.0282 0.0000 69848.0282 69848.0282 0.0000 LINE MINIMIZER BRACKET: DX 8.74082e-06 5.83109e-05 DU -0.435987 29.4531 DUDX -124552 24580 967614 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 11732.4364 15174.1722 5077.2509 2250.1956 -48.5927 9372.1772 0.0000 26289.9350 0.0000 69847.5744 0.0000 69847.5744 69847.5744 0.0000 LINE MINIMIZER BRACKET: DX 7.29809e-06 1.44273e-06 DU -0.453781 0.0177941 DUDX -124552 53.7013 24580 LINE MINIMIZER REDUCING GRADIENT FROM 1.19046e+06 TO 1190.46 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 11703.3023 15154.8689 5102.7666 2257.2690 -48.5235 9343.7782 0.0000 26289.4327 0.0000 69802.8942 0.0000 69802.8942 69802.8942 0.0000 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 11703.3025 15145.8507 5381.7877 2275.0528 -48.4513 9338.3672 0.0000 26288.7960 0.0000 70084.7057 0.0000 70084.7057 70084.7057 0.0000 LINE MINIMIZER BRACKET: DX 0.000193346 0.000193346 DU -44.6802 281.811 DUDX -1.19046e+06 636689 2.23553e+06 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 11710.6732 15160.7824 5062.4369 2253.3559 -48.5492 9351.8417 0.0000 26289.6331 0.0000 69780.1740 0.0000 69780.1740 69780.1740 0.0000 LINE MINIMIZER BRACKET: DX 0.000122417 7.09288e-05 DU -67.4004 22.7202 DUDX -1.19046e+06 643.417 636689 LINE MINIMIZER REDUCING GRADIENT FROM 1.25125e+06 TO 1251.25 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: 56.5123, 0.0245317/step Wall: 56.8652, 0.0246872/step, 0 hours remaining, 83.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 11710.6732 15160.7824 5062.4369 2253.3559 -48.5492 9351.8417 0.0000 26289.6331 0.0000 69780.1740 0.0000 69780.1740 69780.1740 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE domain-step1.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, 83.477 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, 83.477 MB of memory in use REINITIALIZING VELOCITIES AT STEP 2000 TO 300 KELVIN. TCL: Running for 200000 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 11710.6732 15160.7824 5062.4369 2253.3559 -48.5492 9351.8417 0.0000 26289.6331 4401.5688 74181.7428 301.1107 69780.1740 74067.8546 301.1107 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 11234.5236 13830.9639 5049.2401 2303.3010 -46.5089 7256.7080 0.0000 26304.8427 7391.5080 73324.5784 505.6520 65933.0704 73367.8107 345.2485 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 10551.7818 12268.4522 4761.6006 2249.2282 -46.0640 5314.9667 0.0000 26536.3878 8123.9170 69760.2705 555.7560 61636.3535 69821.0118 549.2014 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 9867.3097 11313.8634 4772.4211 2233.6134 -44.4896 4269.8228 0.0000 26509.5894 7605.2411 66527.3713 520.2734 58922.1302 66589.3980 543.9161 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 9347.0450 10674.3420 4755.9388 2152.7439 -44.0616 3614.1248 0.0000 26411.0567 6957.7263 63868.9159 475.9770 56911.1896 63928.5258 499.9473 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 8677.7953 10029.4056 4606.3826 2206.6062 -39.7225 3517.4414 0.0000 26311.8020 6456.8824 61766.5930 441.7144 55309.7106 61827.7648 461.9948 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 8360.8184 9327.0644 4572.1599 2175.4418 -39.0794 3330.2909 0.0000 26194.5945 6175.0130 60096.3035 422.4317 53921.2905 60143.6349 429.1736 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 7981.3335 8896.8168 4687.2894 2150.4529 -39.3208 3054.0187 0.0000 26040.6745 6037.3424 58808.6074 413.0137 52771.2650 58865.3256 418.1207 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 7734.5955 8575.0415 4598.5706 2130.3368 -39.2761 2682.6289 0.0000 25922.6677 5791.2644 57395.8294 396.1796 51604.5650 57459.9327 404.8993 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 7441.1410 8381.1839 4527.7842 2184.5616 -39.4592 2492.2948 0.0000 25870.9673 5576.2580 56434.7317 381.4710 50858.4737 56487.3508 388.7649 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: 70.0038, 0.0134527/step Wall: 70.4401, 0.0135359/step, 0.748235 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 7262.0650 8209.6069 4429.4674 2074.5430 -37.8809 2377.3341 0.0000 25820.9555 5420.9946 55557.0855 370.8495 50136.0909 55605.8845 376.7419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE domain-step1.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, 83.984 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, 83.984 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 7127.6539 8046.4933 4362.5640 2119.9730 -39.2856 2249.6974 0.0000 25733.2784 5244.7955 54845.1698 358.7957 49600.3744 54902.6571 364.2597 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 7156.9329 7773.0597 4339.3075 2156.4312 -39.3475 2135.0524 0.0000 25591.4970 5071.0877 54184.0208 346.9124 49112.9331 54229.5413 355.3837 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 6952.1917 7681.5971 4325.2261 2119.3604 -41.2453 2067.1836 0.0000 25466.2495 5048.4573 53619.0203 345.3642 48570.5630 53668.0381 344.2876 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 6699.0821 7500.3810 4362.8088 2181.2753 -40.1859 2159.3499 0.0000 25459.2143 4849.6149 53171.5404 331.7615 48321.9255 53213.8282 339.2836 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 6747.4507 7451.4334 4310.3749 2131.2672 -40.8111 1964.3652 0.0000 25371.8385 4780.6796 52716.5983 327.0456 47935.9187 52763.1935 330.5512 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 6758.3658 7429.6787 4261.7706 2109.3444 -39.6602 1840.4872 0.0000 25416.0602 4660.3691 52436.4159 318.8152 47776.0468 52483.1258 324.5364 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 6719.5888 7269.0022 4227.7421 2160.8564 -39.8945 1795.2213 0.0000 25455.8622 4621.2207 52209.5993 316.1370 47588.3785 52262.6235 318.3467 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 6581.5224 7144.1439 4244.9390 2181.1538 -39.8046 1776.4609 0.0000 25420.0505 4670.4663 51978.9321 319.5059 47308.4658 52025.8451 316.4887 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 6508.8844 7201.9281 4190.8364 2121.3826 -40.7545 1836.4939 0.0000 25365.5630 4532.2284 51716.5622 310.0491 47184.3338 51755.3082 312.8846 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: 83.0784, 0.0130746/step Wall: 83.5958, 0.0131558/step, 0.723567 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 6443.4213 7118.3390 4223.9100 2128.7545 -38.2996 1777.3364 0.0000 25364.5353 4505.0276 51523.0244 308.1883 47017.9968 51574.7525 309.7747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE domain-step1.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, 84.203 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, 84.203 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 6391.1421 7093.3352 4203.8069 2137.1042 -39.3643 1686.7776 0.0000 25375.8304 4550.9606 51399.5927 311.3306 46848.6320 51453.7391 309.7277 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 6538.3138 7064.1295 4226.4543 2123.9165 -40.1826 1565.3810 0.0000 25230.0456 4467.2717 51175.3297 305.6054 46708.0580 51231.2095 310.1312 LDB: ============= START OF LOAD BALANCING ============== 87.6664 LDB: ============== END OF LOAD BALANCING =============== 87.6665 LDB: =============== DONE WITH MIGRATION ================ 87.6666 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 6396.5656 7087.9337 4145.9822 2100.9065 -41.5430 1608.2639 0.0000 25164.2068 4514.8868 50977.2025 308.8627 46462.3158 51022.5402 309.4676 LDB: ============= START OF LOAD BALANCING ============== 88.9654 LDB: ============== END OF LOAD BALANCING =============== 88.9655 LDB: =============== DONE WITH MIGRATION ================ 88.9656 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 6396.4274 6924.6547 4185.6736 2115.6934 -41.8706 1576.0379 0.0000 25226.3886 4439.3186 50822.3237 303.6931 46383.0051 50871.3598 306.1248 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 6407.2629 6992.0903 4114.7415 2107.1652 -41.4171 1535.3092 0.0000 25153.6366 4506.3151 50775.1037 308.2764 46268.7886 50822.7145 305.7323 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 6361.9147 6843.3009 4164.8267 2092.9436 -41.6856 1551.4784 0.0000 25125.4495 4461.2924 50559.5206 305.1964 46098.2281 50612.4232 305.5355 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 6255.6818 6919.8635 4160.1093 2058.6410 -40.8708 1589.3570 0.0000 25116.1458 4352.3130 50411.2408 297.7411 46058.9277 50464.6976 300.9700 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 6338.2850 6798.1692 4143.4943 2076.4702 -39.5499 1572.6546 0.0000 25066.6412 4388.3701 50344.5345 300.2078 45956.1645 50400.0370 298.3687 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 6310.1307 6847.1325 4126.5143 2073.0647 -41.8475 1570.3019 0.0000 25003.9123 4344.8400 50234.0488 297.2299 45889.2088 50278.7476 298.4180 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: 96.1434, 0.013065/step Wall: 96.7419, 0.0131461/step, 0.719382 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 6368.8535 6812.8966 4093.4922 2070.0432 -42.5965 1457.6182 0.0000 25062.9702 4352.7457 50176.0231 297.7707 45823.2774 50218.1740 299.4719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE domain-step1.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, 84.203 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, 84.203 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 6305.2763 6841.0143 4092.8825 2121.3124 -43.9985 1470.8311 0.0000 25088.7803 4280.9756 50157.0739 292.8609 45876.0983 50204.0614 299.0332 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 6325.0524 6782.1377 4072.8535 2105.9235 -41.4697 1441.9810 0.0000 25007.3951 4472.7587 50166.6322 305.9808 45693.8735 50214.3584 301.3984 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 6297.8156 6780.4693 4108.0831 2099.9013 -40.5241 1484.3024 0.0000 24950.1745 4421.1996 50101.4217 302.4536 45680.2221 50147.5631 301.7421 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 6270.9053 6834.4534 4109.4374 2016.8505 -41.7902 1456.6571 0.0000 24962.9817 4380.4140 49989.9092 299.6635 45609.4953 50038.2141 301.8130 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 6345.4756 6677.2596 4102.9849 2133.3215 -40.9985 1430.5699 0.0000 24945.3675 4379.4509 49973.4315 299.5976 45593.9805 50023.2091 301.7919 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 6250.7437 6681.7776 4100.3649 2097.2452 -43.8393 1539.7879 0.0000 24926.9192 4383.3404 49936.3396 299.8637 45552.9992 49976.5169 300.6354 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 6311.9743 6857.2649 4075.6392 2063.7826 -42.9313 1393.9034 0.0000 24916.3044 4350.4486 49926.3862 297.6136 45575.9375 49976.6128 303.0666 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 6225.1510 6767.3969 4086.1259 1991.1665 -41.7757 1458.0484 0.0000 24911.5403 4422.8415 49820.4948 302.5659 45397.6533 49875.2133 302.2726 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 6236.8899 6793.7146 4057.5467 2043.7833 -40.9488 1424.2541 0.0000 24898.5101 4312.1823 49725.9321 294.9958 45413.7498 49772.7954 300.9126 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: 109.126, 0.0129825/step Wall: 109.806, 0.0130644/step, 0.711284 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 6194.5105 6730.0810 4078.6746 2009.7953 -41.8266 1480.2861 0.0000 24865.2211 4366.7790 49683.5210 298.7307 45316.7420 49732.9883 300.3206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE domain-step1.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, 84.203 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 6309.0653 6639.8777 4064.8814 2092.2788 -42.8637 1336.4848 0.0000 24810.5248 4365.0671 49575.3163 298.6136 45210.2491 49623.5709 300.7256 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 6272.4404 6722.1756 4054.9771 2087.2937 -42.4701 1355.2869 0.0000 24799.2299 4347.4650 49596.3984 297.4094 45248.9334 49644.8447 299.5584 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 6173.4765 6692.0157 4077.1491 2043.9066 -42.3650 1398.1203 0.0000 24796.3478 4429.8580 49568.5090 303.0459 45138.6510 49624.0078 301.0761 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 6296.0618 6672.3424 4047.9601 2122.9607 -41.7018 1326.1581 0.0000 24755.9388 4363.8735 49543.5937 298.5320 45179.7202 49593.8640 300.9481 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 6202.0206 6673.9758 4062.7079 2075.3416 -44.0022 1405.0681 0.0000 24739.0118 4431.8901 49546.0137 303.1850 45114.1236 49594.3519 301.3109 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 6210.2757 6651.5545 4084.6411 2074.9731 -44.5929 1348.8648 0.0000 24717.8932 4410.7038 49454.3134 301.7356 45043.6096 49503.6734 303.2935 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 6130.1197 6684.7397 4049.2698 2040.8324 -44.0313 1420.3232 0.0000 24695.3186 4388.2308 49364.8029 300.1982 44976.5721 49406.7206 301.7950 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 6206.5928 6673.0053 4038.2981 2079.3576 -43.9999 1361.3008 0.0000 24632.4308 4357.5725 49304.5578 298.1009 44946.9853 49354.3464 298.0085 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 6164.3538 6609.2212 4031.0604 2087.6542 -44.5524 1408.9556 0.0000 24658.3726 4358.9100 49273.9752 298.1924 44915.0652 49318.8002 299.8650 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: 122.198, 0.0130723/step Wall: 122.962, 0.0131561/step, 0.712624 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 6281.1997 6581.6789 4010.0688 2082.5106 -43.6224 1357.5456 0.0000 24619.3907 4358.4573 49247.2292 298.1614 44888.7719 49292.5001 299.7350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE domain-step1.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, 84.203 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 6147.9196 6685.6603 3956.1260 2064.5383 -41.5893 1421.2432 0.0000 24626.5167 4377.1891 49237.6039 299.4429 44860.4148 49275.8782 300.1173 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 6210.8050 6635.0831 3982.8321 2067.3033 -43.3124 1366.2918 0.0000 24622.5949 4413.2019 49254.7997 301.9065 44841.5978 49301.4927 302.4618 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 6202.1567 6586.7468 4046.7316 2123.0437 -42.0757 1314.1678 0.0000 24611.9354 4421.9784 49264.6846 302.5069 44842.7062 49308.9994 303.5818 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 6151.0121 6722.9373 3980.7014 2162.1362 -43.0936 1310.7374 0.0000 24614.3659 4312.8772 49211.6739 295.0433 44898.7967 49256.3235 300.2376 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 6141.9883 6629.6167 4060.5102 2042.6108 -43.4697 1292.4834 0.0000 24624.1517 4414.9582 49162.8497 302.0267 44747.8915 49216.8464 301.1720 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 6167.2466 6533.2062 4032.9120 2168.2938 -42.1514 1295.2625 0.0000 24576.5469 4327.9263 49059.2429 296.0728 44731.3166 49103.8013 300.5648 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 6146.8307 6541.2231 3993.3874 2127.0783 -41.6829 1374.9585 0.0000 24564.5267 4411.9140 49118.2358 301.8184 44706.3218 49163.4667 300.7600 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 6175.1932 6515.3753 3999.4341 2134.5158 -43.0857 1378.3294 0.0000 24579.0520 4323.2601 49062.0742 295.7536 44738.8141 49109.0012 301.0434 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 6277.5275 6576.9432 3937.3297 2103.6328 -43.0486 1267.9214 0.0000 24546.8952 4437.9097 49105.1107 303.5968 44667.2010 49156.8875 301.1179 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: 135.176, 0.0129778/step Wall: 136.026, 0.0130639/step, 0.703996 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 6126.8039 6608.4666 4007.1295 2088.8731 -42.5307 1346.1060 0.0000 24528.6649 4427.4003 49090.9136 302.8778 44663.5133 49134.6476 303.2839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE domain-step1.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, 84.203 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 6152.9248 6611.7632 3957.7609 2124.2614 -40.7058 1292.9048 0.0000 24514.9209 4495.0730 49108.9033 307.5073 44613.8303 49162.6705 303.3898 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 6205.7645 6566.6035 3956.6815 2090.4910 -40.2992 1349.4579 0.0000 24490.6457 4424.5203 49043.8651 302.6808 44619.3448 49094.0510 303.1931 LDB: ============= START OF LOAD BALANCING ============== 140.158 LDB: ============== END OF LOAD BALANCING =============== 140.158 LDB: =============== DONE WITH MIGRATION ================ 140.158 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 6122.5706 6733.4021 3956.4962 2086.0856 -41.3729 1364.2921 0.0000 24488.9531 4391.0642 49101.4910 300.3921 44710.4268 49145.2646 304.3844 LDB: ============= START OF LOAD BALANCING ============== 141.501 LDB: ============== END OF LOAD BALANCING =============== 141.501 LDB: =============== DONE WITH MIGRATION ================ 141.501 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 6151.7551 6626.5149 3979.3867 2096.8358 -41.9750 1346.0231 0.0000 24478.4719 4394.2430 49031.2555 300.6095 44637.0125 49072.0755 305.0152 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 6189.2327 6573.6231 4025.0463 2147.6129 -42.3823 1197.6978 0.0000 24487.0391 4376.2631 48954.1327 299.3795 44577.8696 49007.0963 301.6236 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 6237.2197 6500.0734 3994.2215 2121.6601 -38.4314 1272.3856 0.0000 24569.3858 4334.0809 48990.5956 296.4938 44656.5147 49037.1314 300.3773 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 6155.2560 6453.6446 4045.0665 2162.0150 -38.9458 1297.9090 0.0000 24517.0781 4388.2098 48980.2332 300.1968 44592.0234 49026.7552 301.7534 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 6127.5495 6578.3701 3955.2361 2077.3446 -41.6137 1283.1740 0.0000 24498.3125 4433.5569 48911.9300 303.2990 44478.3731 48965.7242 301.8546 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 6153.8574 6502.7864 3972.2816 2091.1007 -40.7596 1297.9608 0.0000 24450.0563 4417.3995 48844.6831 302.1937 44427.2836 48889.9937 302.2092 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: 148.511, 0.0133346/step Wall: 149.442, 0.0134156/step, 0.719227 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 6139.0603 6496.6525 3989.7938 2111.4749 -41.0362 1323.0969 0.0000 24439.0620 4334.5661 48792.6704 296.5270 44458.1043 48837.2436 300.1507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE domain-step1.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, 84.203 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 6223.5535 6423.7486 4010.7728 2112.4114 -39.6069 1265.9171 0.0000 24397.4967 4393.0114 48787.3047 300.5253 44394.2933 48833.4816 299.5146 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 6157.3031 6502.2878 4010.5420 2147.4818 -39.7403 1212.9942 0.0000 24391.6663 4402.1479 48784.6829 301.1503 44382.5350 48836.5142 299.2569 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 6185.2125 6496.0727 4009.3639 2069.4757 -39.7313 1223.9147 0.0000 24419.7933 4374.9092 48739.0106 299.2869 44364.1014 48791.8238 300.0361 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 6174.7540 6438.6219 3965.1755 2129.0636 -40.4351 1304.4789 0.0000 24377.3718 4333.1488 48682.1795 296.4301 44349.0307 48734.2618 299.3690 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 6176.1170 6472.6144 3949.8761 2116.5749 -40.3047 1357.6012 0.0000 24333.8950 4327.7951 48694.1690 296.0638 44366.3739 48734.2667 298.6763 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 6224.9114 6462.9533 3973.9518 2120.4931 -41.0090 1238.2973 0.0000 24328.8934 4403.8407 48712.3320 301.2661 44308.4913 48767.1494 299.7829 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 6198.0914 6615.9182 3973.8556 2060.6031 -40.9337 1224.6639 0.0000 24377.8686 4321.2075 48731.2747 295.6132 44410.0672 48775.6028 301.2839 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 6155.8355 6590.9919 3925.3703 2115.6453 -40.5183 1220.2140 0.0000 24360.8604 4405.1360 48733.5350 301.3547 44328.3990 48786.4642 300.2956 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 6092.2433 6694.3311 3960.8406 2066.4266 -41.5923 1259.6927 0.0000 24340.0955 4373.4389 48745.4762 299.1863 44372.0374 48789.3852 300.6802 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: 161.776, 0.0132649/step Wall: 162.789, 0.0133467/step, 0.711822 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 6103.0804 6450.2101 3960.7753 2092.8270 -40.5967 1365.7166 0.0000 24361.2236 4400.8353 48694.0715 301.0605 44293.2362 48737.5054 300.3908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE domain-step1.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, 84.203 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 6203.2539 6452.9586 3969.5663 2110.5634 -40.5721 1261.6265 0.0000 24360.3146 4407.4628 48725.1740 301.5139 44317.7112 48777.8778 299.1212 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 6099.6623 6550.2931 3963.6496 2102.8766 -40.6722 1264.4623 0.0000 24334.3702 4404.9377 48679.5796 301.3411 44274.6419 48728.6857 299.2651 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 6169.0247 6450.6072 3970.7108 2085.1759 -40.8877 1318.3062 0.0000 24335.6459 4362.0750 48650.6582 298.4089 44288.5832 48696.0435 298.7548 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 6147.5469 6503.5899 3991.7002 2070.1165 -39.1201 1279.0668 0.0000 24329.2362 4308.2664 48590.4028 294.7279 44282.1364 48633.5241 298.3768 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 6195.4364 6560.7982 3940.8719 2071.2061 -40.4609 1231.1316 0.0000 24338.6751 4321.7440 48619.4023 295.6499 44297.6584 48669.7075 298.8640 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 6170.5668 6530.7967 3931.6431 2071.4261 -42.4933 1280.4055 0.0000 24331.5260 4386.7038 48660.5747 300.0938 44273.8709 48704.6490 299.3618 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 6170.8546 6422.9861 3939.9821 2142.4975 -40.5812 1262.2955 0.0000 24323.9848 4422.4609 48644.4803 302.5399 44222.0194 48694.2190 301.4755 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 6055.7301 6488.4571 3947.7908 2097.4748 -41.4255 1362.4863 0.0000 24313.9334 4407.0296 48631.4766 301.4843 44224.4470 48677.9546 301.4409 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 6113.6865 6541.9013 3937.6026 2094.2975 -40.5083 1256.5940 0.0000 24332.9978 4390.4594 48627.0309 300.3507 44236.5716 48678.4664 301.6884 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: 174.989, 0.0132133/step Wall: 176.083, 0.0132948/step, 0.705363 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 6159.9097 6453.0044 3972.6748 2087.7854 -40.5459 1296.2674 0.0000 24258.4475 4417.3349 48604.8781 302.1892 44187.5433 48654.1824 300.8147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE domain-step1.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 6239.2663 6472.0141 3975.5494 2062.3920 -40.3959 1185.2554 0.0000 24258.9426 4352.9744 48505.9983 297.7863 44153.0239 48564.8011 301.3671 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 6126.5747 6391.2207 3989.9385 2107.0718 -41.3365 1297.5045 0.0000 24293.1822 4319.7680 48483.9239 295.5147 44164.1559 48528.3944 298.4582 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 6085.3710 6492.8766 3932.2038 2090.7108 -42.0831 1319.7287 0.0000 24259.2577 4353.1328 48491.1983 297.7972 44138.0656 48537.2880 299.5553 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 6235.6992 6474.7018 3926.7924 2051.1059 -42.0871 1194.3794 0.0000 24291.5363 4323.3812 48455.5090 295.7619 44132.1278 48506.4383 298.1092 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 6180.1129 6439.6314 3983.6041 2060.3812 -41.1339 1211.9312 0.0000 24276.4304 4384.1512 48495.1086 299.9191 44110.9574 48545.8771 298.0333 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 6071.1530 6482.7285 3963.8017 2099.6989 -41.6154 1282.2096 0.0000 24267.3351 4302.2944 48427.6058 294.3193 44125.3114 48471.7655 299.1385 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 6093.3661 6325.6128 3967.9674 2175.2561 -40.8405 1258.7150 0.0000 24267.0813 4388.5338 48435.6921 300.2190 44047.1583 48479.4587 297.7772 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 6123.3236 6418.0794 4003.5400 2088.2752 -40.3496 1232.0974 0.0000 24234.3649 4366.7100 48426.0409 298.7260 44059.3309 48473.0343 297.6971 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 6158.2223 6466.6981 3977.2723 2077.1679 -39.0691 1196.1304 0.0000 24252.9935 4360.6076 48450.0230 298.3085 44089.4154 48504.9752 299.1099 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: 188.146, 0.0131569/step Wall: 189.32, 0.0132367/step, 0.698604 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 6099.0023 6399.8618 3993.6056 2095.6581 -38.7682 1280.3157 0.0000 24248.6051 4393.6215 48471.9020 300.5670 44078.2805 48515.4929 299.9127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE domain-step1.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 6134.1288 6385.4712 3950.5002 2087.2739 -39.1354 1196.5699 0.0000 24271.2838 4361.4131 48347.5056 298.3636 43986.0925 48396.9910 298.2991 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 6148.6905 6421.1227 3957.7966 2060.7315 -39.9830 1269.4525 0.0000 24251.5754 4284.4769 48353.8631 293.1004 44069.3862 48396.6665 297.8539 LDB: ============= START OF LOAD BALANCING ============== 193.346 LDB: ============== END OF LOAD BALANCING =============== 193.346 LDB: =============== DONE WITH MIGRATION ================ 193.346 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 6111.2261 6526.4261 3966.1274 2035.7657 -38.2371 1196.1618 0.0000 24252.1596 4322.2384 48371.8680 295.6837 44049.6296 48420.5245 297.3232 LDB: ============= START OF LOAD BALANCING ============== 194.633 LDB: ============== END OF LOAD BALANCING =============== 194.633 LDB: =============== DONE WITH MIGRATION ================ 194.633 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 6117.8223 6366.5355 3954.0620 2085.2583 -40.1582 1223.8397 0.0000 24246.9842 4312.0016 48266.3454 294.9834 43954.3438 48309.5106 296.5409 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 6091.7800 6455.1686 3965.7229 2057.1621 -39.8763 1216.7678 0.0000 24180.8496 4277.5063 48205.0809 292.6236 43927.5746 48248.6075 296.3354 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 6086.7249 6536.6628 3968.5678 2016.8412 -40.9739 1245.0160 0.0000 24204.0971 4292.6603 48309.5962 293.6603 44016.9359 48352.5651 298.0778 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 6097.4595 6383.2869 3982.3077 2046.6509 -40.5249 1190.0656 0.0000 24164.1711 4381.2544 48204.6712 299.7210 43823.4168 48253.4687 297.2263 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 6073.0308 6433.6037 3941.6906 2077.9813 -41.1808 1259.1231 0.0000 24156.6817 4285.4918 48186.4224 293.1699 43900.9306 48234.1873 297.0188 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 6110.9118 6387.3229 3950.9310 2103.0240 -40.2398 1191.8061 0.0000 24156.4911 4378.1324 48238.3795 299.5074 43860.2471 48287.1830 298.1103 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: 201.104, 0.012958/step Wall: 202.359, 0.0130392/step, 0.684556 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 6079.8338 6437.5129 3938.8785 2078.0899 -40.5709 1235.2277 0.0000 24168.9471 4345.1312 48243.0502 297.2498 43897.9190 48293.3183 299.0532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE domain-step1.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 6112.3123 6522.8027 3966.4673 2097.2071 -40.7721 1114.9364 0.0000 24087.0994 4379.4434 48239.4965 299.5971 43860.0531 48296.3009 299.8453 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 6119.7490 6452.3775 3950.2793 2128.3854 -39.7097 1177.2930 0.0000 24060.6675 4370.1241 48219.1661 298.9596 43849.0420 48269.4087 300.2071 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 6157.9917 6469.7432 3890.1927 2084.2385 -40.5065 1216.5002 0.0000 24062.8550 4390.2747 48231.2894 300.3381 43841.0148 48274.5848 300.9884 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 6057.2313 6463.4655 3949.3564 2110.0431 -42.2993 1266.4150 0.0000 24080.3547 4349.1730 48233.7397 297.5263 43884.5668 48280.7038 299.7118 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 6091.5753 6417.5054 3948.6870 2064.2325 -40.8270 1273.9661 0.0000 24037.1010 4395.5401 48187.7803 300.6983 43792.2402 48236.4805 300.3582 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 6025.8594 6458.7948 3928.8386 2141.4992 -42.6853 1255.7279 0.0000 24028.3513 4421.8967 48218.2827 302.5013 43796.3859 48263.3326 302.5987 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 6113.4260 6431.2282 3993.5387 2116.6994 -42.0070 1169.7248 0.0000 24073.3590 4315.3309 48171.2999 295.2112 43855.9690 48217.3677 301.1165 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 6134.1318 6414.3776 3905.1819 2045.8742 -42.4384 1205.4917 0.0000 24107.8570 4355.5610 48126.0368 297.9633 43770.4758 48168.7375 298.0441 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 6072.7266 6467.2017 3957.5584 2025.7071 -41.9976 1224.8384 0.0000 24035.9427 4379.6818 48121.6591 299.6134 43741.9774 48168.8419 299.9657 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: 214.226, 0.013122/step Wall: 215.563, 0.0132035/step, 0.689517 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 6141.0154 6385.2550 3936.3350 2093.0061 -43.2482 1216.6669 0.0000 23988.2734 4350.9885 48068.2921 297.6505 43717.3036 48121.2968 298.6206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE domain-step1.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 6087.8124 6425.9385 3888.8371 2046.1647 -42.2460 1237.1390 0.0000 23989.6580 4396.9184 48030.2220 300.7925 43633.3036 48076.6590 298.1437 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 6018.3339 6472.7222 3883.5632 2060.1023 -40.6881 1234.9260 0.0000 24057.8390 4310.7080 47997.5066 294.8949 43686.7985 48047.6795 295.1969 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 6069.8176 6467.5857 3931.7858 2024.7925 -42.7620 1286.9015 0.0000 24028.9014 4307.5328 48074.5552 294.6777 43767.0224 48116.1845 295.3690 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 6071.7943 6502.2350 3907.8666 2051.2482 -42.6404 1261.9337 0.0000 24031.3349 4241.2081 48024.9804 290.1404 43783.7723 48065.1940 297.3714 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 6050.6873 6375.2302 3952.9919 2122.0661 -42.7630 1206.4051 0.0000 24029.7129 4299.1123 47993.4429 294.1017 43694.3305 48034.7222 295.6831 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 6119.2292 6368.2972 3961.0056 2071.7746 -40.2305 1159.4268 0.0000 24005.3102 4324.1743 47968.9873 295.8161 43644.8130 48015.8787 295.2747 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 6161.5222 6455.8549 3937.4668 2046.2753 -40.4665 1172.1474 0.0000 23986.1044 4293.5617 48012.4662 293.7219 43718.9044 48056.4744 296.4060 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 6068.7400 6388.7718 3947.3831 2132.3614 -42.8630 1257.3808 0.0000 23962.5081 4338.2399 48052.5220 296.7784 43714.2821 48103.6213 296.4934 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 6079.0709 6457.6153 3988.3944 2053.7975 -42.4820 1220.9253 0.0000 24004.6684 4254.1342 48016.1240 291.0247 43761.9898 48060.6293 295.4722 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: 227.262, 0.0130367/step Wall: 228.681, 0.0131184/step, 0.681428 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 6075.6972 6471.4403 3987.6185 2054.7630 -43.2312 1127.1847 0.0000 24019.2208 4361.5445 48054.2379 298.3726 43692.6934 48106.4417 297.1076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE domain-step1.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 6047.5957 6449.0991 3920.1862 2069.5812 -44.2876 1231.7614 0.0000 24043.1401 4312.0024 48029.0785 294.9835 43717.0761 48075.2980 297.0401 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 6126.4663 6351.5189 3978.9105 2089.6776 -42.5106 1177.6035 0.0000 24018.2549 4358.1591 48058.0802 298.1410 43699.9211 48106.4604 296.1154 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 6083.7403 6307.9861 3994.6535 2131.1199 -42.9516 1206.9499 0.0000 24019.0256 4355.9054 48056.4290 297.9869 43700.5236 48102.2839 297.3865 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 6066.5719 6417.6931 3976.7093 2078.6978 -42.4439 1171.6900 0.0000 24035.8691 4365.4910 48070.2784 298.6426 43704.7874 48116.8954 296.6827 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 6144.7586 6356.6004 3960.4739 2088.6094 -43.6499 1162.8844 0.0000 24069.5811 4380.0508 48119.3089 299.6386 43739.2581 48166.8923 298.2761 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 6100.0167 6476.8282 3930.3835 2083.4383 -41.2467 1121.6859 0.0000 24040.0235 4354.8219 48065.9513 297.9127 43711.1294 48122.1229 298.3021 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 6128.2107 6394.4827 3914.6986 2098.4475 -42.7750 1213.4348 0.0000 24022.2712 4309.9055 48038.6758 294.8400 43728.7703 48081.8403 295.4258 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 6093.1154 6398.2090 3920.0258 2077.2991 -42.3972 1191.9207 0.0000 24010.7865 4462.8903 48111.8496 305.3057 43648.9593 48161.1998 296.9424 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 6112.1932 6405.9188 3990.5590 2076.0014 -41.6275 1124.0978 0.0000 24022.5562 4301.5575 47991.2565 294.2689 43689.6990 48040.9842 296.1971 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: 240.239, 0.0129762/step Wall: 241.739, 0.0130573/step, 0.67463 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 6025.1793 6533.0183 3905.9921 2042.8312 -43.4728 1218.2684 0.0000 24033.0627 4370.1517 48085.0310 298.9614 43714.8793 48127.7520 297.1776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE domain-step1.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 5979.0409 6423.1417 3927.6063 2042.3394 -41.6827 1384.9275 0.0000 24041.1762 4287.3699 48043.9191 293.2983 43756.5493 48086.0926 296.5235 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 5996.1115 6469.4614 3934.2508 2058.4675 -41.6904 1236.3216 0.0000 24052.4157 4334.2035 48039.5416 296.5022 43705.3381 48085.5673 295.8718 LDB: ============= START OF LOAD BALANCING ============== 245.767 LDB: ============== END OF LOAD BALANCING =============== 245.767 LDB: =============== DONE WITH MIGRATION ================ 245.767 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 6115.1203 6524.1104 3916.9670 2079.1797 -41.4031 1188.2781 0.0000 24007.4144 4319.8606 48109.5274 295.5210 43789.6668 48158.7830 297.0410 LDB: ============= START OF LOAD BALANCING ============== 247.077 LDB: ============== END OF LOAD BALANCING =============== 247.077 LDB: =============== DONE WITH MIGRATION ================ 247.077 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 6130.6191 6476.1310 3978.7716 2048.5717 -43.0281 1092.5395 0.0000 24022.0821 4381.6865 48087.3733 299.7505 43705.6868 48140.8952 297.9314 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 6099.5106 6386.9304 3924.8603 2130.0972 -41.7977 1206.3480 0.0000 24017.0992 4326.4175 48049.4656 295.9696 43723.0480 48102.0685 297.4569 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 6077.5730 6445.6119 3911.3087 2034.2816 -43.5095 1225.0419 0.0000 24045.5839 4301.8156 47997.7071 294.2866 43695.8915 48045.6723 296.1511 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 6026.9558 6422.5466 3964.8443 2095.1090 -41.5535 1202.2089 0.0000 24056.7566 4377.3808 48104.2486 299.4560 43726.8678 48152.4086 297.6228 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 6073.0528 6433.2219 3921.2763 2118.2812 -42.3498 1203.7906 0.0000 24037.3407 4342.2577 48086.8713 297.0532 43744.6137 48138.7530 299.4564 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 6134.2536 6483.2552 3953.6761 2068.0714 -42.1907 1124.6124 0.0000 24033.4145 4329.5030 48084.5955 296.1807 43755.0925 48132.8177 297.4147 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: 253.186, 0.0129472/step Wall: 254.765, 0.0130263/step, 0.669407 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 6113.5378 6441.5402 3941.9719 2125.0424 -42.9915 1145.8009 0.0000 24035.4763 4304.6188 48064.9967 294.4783 43760.3779 48115.1147 296.7200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE domain-step1.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 6069.3538 6440.1787 3933.4839 2059.3034 -42.0053 1283.9383 0.0000 24042.1303 4240.6233 48027.0065 290.1004 43786.3832 48068.7759 296.6332 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 6062.5575 6394.1641 3904.1584 2095.7772 -41.3546 1209.0015 0.0000 24037.3736 4275.0540 47936.7319 292.4558 43661.6778 47980.5667 296.0490 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 6027.7812 6306.9771 3928.3845 2113.0115 -41.5206 1245.3884 0.0000 24059.9777 4341.2117 47981.2115 296.9817 43639.9998 48027.8915 294.9485 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 5977.3838 6503.9046 3912.5340 2055.6023 -41.4239 1242.6986 0.0000 24080.8122 4282.3985 48013.9102 292.9583 43731.5117 48055.6918 294.2416 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 6071.7040 6407.0522 3945.8657 2102.5149 -41.2474 1195.5336 0.0000 24059.6211 4271.9780 48013.0218 292.2454 43741.0439 48056.8431 296.9596 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 6042.2357 6380.0993 3940.1885 2116.8143 -41.4571 1211.3076 0.0000 24083.3624 4236.6047 47969.1552 289.8255 43732.5505 48016.5334 294.9212 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 6055.9878 6427.1242 3928.2592 2054.2422 -41.9881 1176.5949 0.0000 24045.4925 4285.6749 47931.3876 293.1824 43645.7127 47979.9729 294.3943 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 6093.5974 6429.6274 3940.0830 2084.7354 -41.8285 1205.2977 0.0000 24003.4540 4313.4768 48028.4432 295.0843 43714.9663 48079.7250 294.9655 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 6100.8972 6467.0438 3940.4444 2068.1781 -41.2430 1124.0596 0.0000 24033.7608 4367.7037 48060.8446 298.7940 43693.1409 48115.1009 298.6437 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: 266.234, 0.0130485/step Wall: 267.895, 0.0131298/step, 0.671078 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 5942.3744 6418.7424 3935.4735 2105.0362 -40.5725 1222.5068 0.0000 24060.0993 4353.2616 47996.9217 297.8060 43643.6601 48047.1497 296.6191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE domain-step1.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 6120.3198 6459.0217 3920.1554 2100.3970 -42.8819 1126.8127 0.0000 24010.8501 4305.7543 48000.4290 294.5560 43694.6747 48050.9267 294.8058 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 6127.2548 6455.7125 3922.6323 2046.0405 -42.5865 1157.2608 0.0000 24021.6008 4205.9752 47893.8904 287.7302 43687.9152 47939.9308 293.6184 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 6109.4060 6461.8714 3921.2575 2047.8376 -42.3196 1193.9490 0.0000 23963.9962 4235.8584 47891.8565 289.7745 43655.9982 47942.7762 293.1308 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 6074.6753 6455.6366 3920.7704 2057.3725 -40.8419 1222.7901 0.0000 23976.8370 4282.9319 47950.1720 292.9948 43667.2400 47999.0427 293.9017 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 6110.3316 6350.2197 3908.5343 2124.1079 -40.8984 1292.6520 0.0000 23958.9472 4258.8940 47962.7882 291.3503 43703.8943 48007.7273 294.6420 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 6110.6010 6343.4589 3935.9141 2085.9319 -41.0997 1204.9829 0.0000 24023.6892 4330.2511 47993.7294 296.2318 43663.4783 48037.9715 295.5193 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 6023.3472 6421.2579 3959.1290 2083.9600 -41.1539 1196.5136 0.0000 24011.3625 4352.7159 48007.1324 297.7687 43654.4164 48053.6958 297.3909 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 6004.4970 6384.3696 3931.0694 2116.1633 -41.6206 1251.6763 0.0000 24038.9073 4351.8753 48036.9376 297.7112 43685.0623 48076.7168 296.5795 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 6112.7493 6445.9935 3934.7122 2090.5534 -42.2673 1126.4772 0.0000 24050.5718 4312.9727 48031.7629 295.0498 43718.7902 48085.6876 296.2666 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: 279.088, 0.0128535/step Wall: 280.829, 0.0129344/step, 0.657499 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 6083.7732 6348.7518 3915.5565 2114.3235 -41.7404 1201.2536 0.0000 24038.3868 4384.9724 48045.2774 299.9753 43660.3050 48088.8942 296.7491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE domain-step1.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 5980.1810 6305.8965 3931.2533 2130.4829 -41.3110 1328.3822 0.0000 24063.5622 4443.3514 48141.7983 303.9690 43698.4470 48186.4111 299.3903 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 6011.2419 6434.2592 3881.9271 2158.2345 -40.3411 1323.9295 0.0000 24031.1454 4323.8308 48124.2273 295.7926 43800.3965 48163.6267 300.6393 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 6072.6685 6424.9021 3914.5190 2058.3948 -39.9555 1258.2821 0.0000 24074.5118 4378.1290 48141.4518 299.5072 43763.3227 48188.1426 299.5615 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 6088.5700 6406.2849 3931.6058 2035.5946 -39.6257 1252.8246 0.0000 24099.7240 4385.2170 48160.1952 299.9921 43774.9782 48207.9756 299.5196 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 6087.2373 6389.4840 3973.7021 2050.9205 -39.7823 1176.7377 0.0000 24082.3964 4336.0678 48056.7636 296.6298 43720.6958 48098.6390 298.0779 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 6054.6420 6426.1721 3935.0484 2050.2766 -40.1671 1148.0350 0.0000 24109.9228 4383.6848 48067.6146 299.8872 43683.9298 48120.1130 298.0092 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 6047.6255 6415.2604 3946.8601 2051.8817 -41.5606 1190.5972 0.0000 24017.5639 4416.7350 48044.9633 302.1482 43628.2282 48098.9519 296.2509 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 6076.7538 6410.6262 3937.3940 2068.3546 -41.8543 1155.2161 0.0000 24064.8782 4348.2558 48019.6243 297.4635 43671.3686 48073.1426 297.7273 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 6071.7947 6378.9027 3963.5599 2049.4042 -41.7691 1183.2145 0.0000 24079.4176 4370.5063 48055.0307 298.9857 43684.5244 48102.6043 297.2507 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: 291.922, 0.012834/step Wall: 293.744, 0.0129154/step, 0.652943 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 6114.4153 6349.9831 3999.1519 2066.1816 -41.1570 1194.7619 0.0000 24044.4422 4381.1331 48108.9121 299.7127 43727.7791 48153.6922 297.6017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE domain-step1.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 6057.4011 6416.8415 3897.7084 2068.5860 -41.6581 1213.6607 0.0000 24059.4126 4403.0940 48075.0463 301.2150 43671.9523 48120.6447 298.7345 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 6152.9092 6409.5349 3925.8031 2086.2197 -41.2700 1109.2013 0.0000 24119.0885 4357.8535 48119.3403 298.1201 43761.4867 48165.5563 299.2513 LDB: ============= START OF LOAD BALANCING ============== 297.721 LDB: ============== END OF LOAD BALANCING =============== 297.721 LDB: =============== DONE WITH MIGRATION ================ 297.721 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 6000.2553 6491.3757 3919.3995 2061.6518 -41.0093 1247.7523 0.0000 24073.4199 4326.3038 48079.1490 295.9618 43752.8452 48121.6597 298.1445 LDB: ============= START OF LOAD BALANCING ============== 299.009 LDB: ============== END OF LOAD BALANCING =============== 299.01 LDB: =============== DONE WITH MIGRATION ================ 299.01 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 6076.7558 6453.3910 3900.9591 2069.7942 -41.8531 1205.8636 0.0000 24087.1695 4337.5120 48089.5921 296.7286 43752.0802 48136.6470 298.3330 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 6083.6043 6355.6425 3963.0942 2068.6098 -41.5059 1233.4550 0.0000 24084.8837 4361.1109 48108.8945 298.3430 43747.7837 48152.7971 299.6412 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 6110.4527 6385.3556 3962.4134 2089.1105 -39.7372 1182.9631 0.0000 24051.8615 4385.4013 48127.8208 300.0047 43742.4195 48179.4561 298.7185 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 6082.6955 6401.6474 3956.5015 2067.5663 -40.0389 1291.3834 0.0000 24036.4354 4349.3000 48145.4907 297.5350 43796.1907 48199.6592 300.8499 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 6106.6527 6452.7682 3962.2176 2007.1323 -40.7996 1176.3371 0.0000 24058.2559 4441.4633 48164.0275 303.8399 43722.5642 48214.7657 301.2907 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 6094.0428 6415.7962 3953.1985 2152.7136 -39.4508 1167.8424 0.0000 24041.8451 4329.0576 48115.0455 296.1502 43785.9879 48162.9475 299.7116 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: 304.73, 0.0128079/step Wall: 306.632, 0.012888/step, 0.64798 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 6078.7476 6341.7062 3935.4223 2059.8378 -40.9928 1264.4092 0.0000 24053.4121 4390.6269 48083.1693 300.3621 43692.5424 48131.0118 300.0107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE domain-step1.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 6088.2930 6350.2515 3929.1645 2106.8716 -39.9148 1214.9010 0.0000 24060.5822 4349.1594 48059.3084 297.5254 43710.1490 48102.5173 296.6193 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 6088.7648 6309.5851 3971.2284 2103.1551 -39.0745 1216.7724 0.0000 24060.5552 4374.0596 48085.0462 299.2288 43710.9865 48133.9035 296.7267 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 6075.9580 6408.9426 3912.6440 2091.6119 -39.9066 1185.1959 0.0000 24067.8928 4390.3891 48092.7276 300.3459 43702.3385 48138.5333 299.3967 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 5917.4099 6387.5871 3967.4061 2117.3706 -40.5921 1295.8662 0.0000 24056.6711 4304.1007 48005.8196 294.4429 43701.7189 48052.0657 299.1639 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 6095.9470 6313.9845 3904.0545 2130.1839 -39.5698 1245.0930 0.0000 24024.0282 4330.7597 48004.4812 296.2666 43673.7215 48054.7388 297.4545 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 6061.7988 6457.3435 3923.5094 2022.2592 -40.2044 1212.7596 0.0000 24021.7602 4370.4510 48029.6773 298.9819 43659.2263 48081.8545 297.9296 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 6020.0802 6401.7261 3956.8858 2098.6922 -39.4769 1139.3304 0.0000 24036.8908 4357.6483 47971.7768 298.1061 43614.1285 48020.6941 298.2756 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 6013.3875 6339.5998 3945.5842 2120.8800 -40.6800 1196.9244 0.0000 24072.1592 4396.1158 48043.9708 300.7376 43647.8551 48092.5465 296.5327 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 6069.8996 6336.1149 3938.5553 2134.9757 -42.8022 1216.6968 0.0000 24046.6733 4322.0291 48022.1425 295.6694 43700.1134 48068.3788 298.6548 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: 317.642, 0.0129124/step Wall: 319.625, 0.0129925/step, 0.649623 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 5988.9346 6428.1372 3915.2236 2073.9631 -41.9969 1298.8568 0.0000 24069.7790 4324.4223 48057.3197 295.8331 43732.8974 48095.2409 298.3293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE domain-step1.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 6062.5573 6443.1019 3909.8217 2008.8303 -39.3495 1276.6399 0.0000 24039.5190 4358.3305 48059.4512 298.1528 43701.1206 48106.8439 299.8383 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 5982.7204 6481.2124 3913.5611 2077.9428 -40.1692 1228.7457 0.0000 24098.1751 4338.1578 48080.3460 296.7727 43742.1883 48123.9051 299.4380 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 6062.1856 6422.2025 3926.1377 2028.3010 -39.2597 1251.4399 0.0000 24084.9358 4352.5863 48088.5290 297.7598 43735.9427 48130.1319 298.8985 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 5971.9185 6422.7461 3956.6229 2031.4005 -40.4463 1255.9612 0.0000 24051.0508 4403.6322 48052.8859 301.2518 43649.2537 48095.5451 299.6981 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 6018.9039 6345.1303 3961.4032 2047.2015 -40.5679 1245.5736 0.0000 24087.0311 4349.0321 48013.7079 297.5167 43664.6758 48066.3628 299.4841 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 6151.8836 6376.2965 3933.9619 2035.6424 -40.9483 1116.0719 0.0000 24057.9198 4360.5808 47991.4086 298.3067 43630.8278 48040.7268 298.7209 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 6100.4105 6428.3409 3981.6832 1983.2528 -39.6646 1146.2419 0.0000 24035.6564 4336.1517 47972.0728 296.6355 43635.9211 48025.1985 296.6310 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 6094.0734 6340.8152 3932.0520 2110.6035 -40.5412 1185.2414 0.0000 24081.2858 4270.4477 47973.9776 292.1407 43703.5299 48021.0921 295.9960 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 6051.0966 6372.4529 3964.6122 2033.1589 -41.7214 1180.4058 0.0000 24082.4811 4322.4686 47964.9548 295.6995 43642.4861 48013.0654 295.9318 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: 330.69, 0.0130481/step Wall: 332.754, 0.0131289/step, 0.652796 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 6046.9031 6435.9298 3919.4503 2059.5074 -41.4439 1137.5910 0.0000 24070.4745 4342.6826 47971.0948 297.0823 43628.4121 48023.6424 296.5785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE domain-step1.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 6016.1109 6382.3810 3912.2567 2090.4755 -39.6744 1239.5629 0.0000 24048.4541 4361.2564 48010.8230 298.3529 43649.5666 48052.8625 296.6584 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 6054.1084 6410.2282 3956.9585 2026.2551 -41.8678 1237.4666 0.0000 24043.2213 4344.8323 48031.2028 297.2293 43686.3705 48082.3365 298.1595 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 6058.8877 6367.4620 3967.0750 2078.7011 -40.8458 1223.8686 0.0000 24026.8247 4351.7292 48033.7024 297.7012 43681.9732 48072.5118 298.9205 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 6048.0157 6344.3677 3924.1612 2121.1304 -40.9263 1192.0839 0.0000 24052.0170 4353.8934 47994.7431 297.8492 43640.8497 48045.5413 298.8495 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 5986.9434 6427.2325 3951.5838 2075.2904 -41.4261 1184.5719 0.0000 24012.9493 4336.7896 47933.9348 296.6791 43597.1452 47981.1066 296.1372 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 6037.7007 6355.7069 3955.4826 2117.8582 -41.4734 1146.1880 0.0000 24031.1417 4341.0282 47943.6330 296.9691 43602.6048 47993.7579 295.7563 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 6051.3459 6379.7180 3964.5431 2103.9635 -41.3522 1187.8154 0.0000 24022.6320 4313.3793 47982.0449 295.0777 43668.6655 48027.1737 296.5621 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 6047.2631 6398.0422 3948.5249 2100.7386 -40.5963 1195.7807 0.0000 24002.8744 4352.7864 48005.4140 297.7735 43652.6276 48047.3454 297.9681 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 6119.0782 6363.5692 3986.3520 2067.4651 -41.4289 1167.0832 0.0000 24019.0332 4332.1230 48013.2750 296.3599 43681.1520 48057.0892 296.9075 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: 344.012, 0.0133219/step Wall: 346.157, 0.0134031/step, 0.662709 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 6035.6702 6439.0794 3959.7493 2074.0137 -39.9209 1148.2234 0.0000 23980.6307 4316.8952 47914.3410 295.3182 43597.4457 47962.2029 297.3268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE domain-step1.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 6101.0992 6374.3633 3943.6026 2089.2985 -40.0163 1150.4023 0.0000 23972.5972 4391.1503 47982.4973 300.3980 43591.3469 48038.0219 297.9442 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 6094.4292 6357.1113 3966.6868 2109.4636 -40.8973 1212.7205 0.0000 23985.2063 4337.3342 48022.0545 296.7164 43684.7203 48067.4143 298.2687 LDB: ============= START OF LOAD BALANCING ============== 350.303 LDB: ============== END OF LOAD BALANCING =============== 350.303 LDB: =============== DONE WITH MIGRATION ================ 350.303 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 6083.8698 6499.1875 3928.8125 2073.6639 -41.6599 1111.5452 0.0000 23976.7782 4398.8459 48031.0430 300.9244 43632.1972 48082.3571 299.5002 LDB: ============= START OF LOAD BALANCING ============== 351.615 LDB: ============== END OF LOAD BALANCING =============== 351.615 LDB: =============== DONE WITH MIGRATION ================ 351.615 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 6118.6017 6450.1389 3923.0129 2075.5257 -41.4369 1139.6408 0.0000 23986.5086 4388.7916 48040.7832 300.2366 43651.9916 48090.1287 299.9626 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 6068.2051 6411.0693 3952.6507 2105.3906 -40.7711 1144.2157 0.0000 23988.8458 4385.2605 48014.8666 299.9950 43629.6060 48064.1929 299.7218 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 6104.4475 6389.4901 3987.6132 2112.8131 -41.3063 1203.6186 0.0000 23893.5423 4372.5544 48022.7729 299.1258 43650.2185 48070.4173 302.3646 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 6138.8499 6419.6627 3940.3582 2118.7910 -39.9388 1166.9484 0.0000 23949.8328 4317.0473 48011.5514 295.3286 43694.5041 48054.1895 301.0811 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 6119.1285 6395.3626 3982.7846 2056.9014 -40.8069 1114.6819 0.0000 24019.2524 4393.2173 48040.5219 300.5394 43647.3045 48093.7556 300.6181 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 6035.7138 6404.5410 3986.8046 2012.2101 -40.7847 1221.5533 0.0000 24017.9045 4412.6369 48050.5795 301.8678 43637.9426 48103.5467 300.3857 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: 357.182, 0.0131698/step Wall: 359.409, 0.0132519/step, 0.651554 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 6066.4580 6338.2216 3973.6189 2093.9084 -39.9337 1245.7942 0.0000 23990.4261 4343.4213 48011.9147 297.1328 43668.4934 48055.8261 299.5301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE domain-step1.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 6084.5628 6347.7864 3949.5045 2091.2848 -40.4728 1199.0355 0.0000 23952.8731 4415.5520 48000.1263 302.0673 43584.5744 48051.9710 301.1023 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 6021.0229 6490.3450 3917.4338 2051.1154 -40.6063 1162.8500 0.0000 23990.8281 4409.3776 48002.3665 301.6449 43592.9889 48053.3491 300.9786 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 6167.0893 6313.2049 3954.0609 2121.5438 -40.8781 1181.1147 0.0000 23999.7665 4361.6290 48057.5309 298.3784 43695.9019 48103.7146 300.8772 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 6046.0917 6474.0707 3938.5668 2054.9851 -42.3892 1233.4931 0.0000 23981.2186 4335.6714 48021.7083 296.6027 43686.0369 48062.9895 301.5815 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 6075.5649 6492.2025 3965.2829 2031.5173 -42.2423 1194.6803 0.0000 23953.2025 4332.8896 48003.0976 296.4123 43670.2080 48041.9834 300.3143 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 6078.3073 6429.9250 3960.6608 2078.4962 -42.3355 1157.0538 0.0000 23948.5573 4366.3517 47977.0166 298.7015 43610.6648 48023.6727 300.3441 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 6087.4285 6413.0219 3920.2964 2043.6686 -41.3753 1201.6953 0.0000 23980.2859 4351.8359 47956.8572 297.7085 43605.0213 48001.1631 300.1135 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 6074.1913 6370.3419 3934.3569 2102.4660 -41.3643 1179.0269 0.0000 23953.6217 4398.8056 47971.4459 300.9217 43572.6403 48018.8486 298.7861 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 6082.3705 6349.2962 3977.7741 2087.4898 -40.1156 1200.3019 0.0000 23962.8280 4320.0168 47939.9617 295.5317 43619.9449 47987.6926 299.1611 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: 370.158, 0.0129765/step Wall: 372.467, 0.0130585/step, 0.638416 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 6023.9132 6443.6609 3941.8487 2070.6487 -41.7577 1182.4699 0.0000 23965.3342 4405.5131 47991.6309 301.3805 43586.1178 48039.2494 298.4434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE domain-step1.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 6042.9224 6396.9777 3947.4346 2030.8265 -41.7861 1238.7023 0.0000 23968.4826 4337.8294 47921.3894 296.7503 43583.5600 47961.2610 298.3965 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 6096.7741 6418.9985 3913.7812 2043.2678 -42.7573 1177.9870 0.0000 24013.5163 4295.9729 47917.5404 293.8869 43621.5676 47964.4193 296.5867 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 6057.5402 6394.4009 3922.6755 2059.7562 -41.2380 1177.9654 0.0000 23962.2742 4405.8629 47939.2375 301.4044 43533.3746 47991.1997 297.5975 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 6110.8880 6348.8566 3941.0567 2036.7012 -41.4326 1208.8155 0.0000 23936.1228 4372.8404 47913.8486 299.1454 43541.0083 47961.7112 300.1037 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 6149.3897 6331.9456 3961.4020 2029.3371 -40.9143 1168.1428 0.0000 23948.5548 4338.2256 47886.0833 296.7774 43547.8577 47939.1652 297.2679 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 6106.9976 6363.4032 3932.5246 2056.7754 -40.9311 1155.6099 0.0000 23936.3113 4405.4103 47916.1012 301.3735 43510.6909 47971.8389 297.1986 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 6083.4742 6403.4347 3912.0494 2031.6083 -40.7053 1139.8099 0.0000 23964.6748 4361.0008 47855.3468 298.3354 43494.3460 47908.4699 296.5432 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 6031.4772 6410.6860 3944.3917 2091.7345 -39.9310 1226.0022 0.0000 23938.7143 4287.1854 47890.2604 293.2857 43603.0750 47933.9366 296.1895 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 6041.8089 6355.7711 3950.3717 2055.3083 -39.7329 1236.9254 0.0000 23933.0905 4332.3823 47865.9253 296.3776 43533.5430 47912.6531 296.4852 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: 383.217, 0.0130583/step Wall: 385.607, 0.0131393/step, 0.638718 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 6044.0848 6483.3378 3952.5777 2073.4745 -39.1212 1145.2686 0.0000 23910.0192 4312.3908 47882.0323 295.0100 43569.6415 47930.6558 297.5400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE domain-step1.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 6118.5956 6398.0863 3929.3433 2073.7471 -40.7118 1179.5791 0.0000 23950.4278 4285.4137 47894.4811 293.1645 43609.0674 47940.0819 296.8726 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 6067.9791 6480.3821 3889.3818 2063.5393 -42.8204 1182.3813 0.0000 23924.7795 4303.4012 47869.0239 294.3950 43565.6227 47915.4084 295.4409 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 6081.5939 6416.6860 3948.9846 2045.9600 -40.5335 1118.6955 0.0000 23936.6261 4346.0168 47854.0293 297.3104 43508.0125 47907.7994 295.4964 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 5993.7227 6377.8906 3945.8217 2064.9272 -40.8989 1247.0552 0.0000 23925.7888 4354.1486 47868.4560 297.8667 43514.3073 47916.2787 295.0503 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 5998.8480 6513.3585 3938.9801 2061.1657 -41.1365 1208.7382 0.0000 23948.8525 4283.3286 47912.1352 293.0219 43628.8066 47959.0311 296.1187 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 6050.9311 6371.8536 3933.4136 2111.4488 -39.7275 1176.1006 0.0000 23944.4728 4372.3395 47920.8325 299.1111 43548.4931 47967.0199 297.3136 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 6049.8757 6388.2884 3941.3330 2077.7367 -39.2765 1186.1395 0.0000 23916.0011 4315.8169 47835.9148 295.2444 43520.0979 47883.5483 295.4364 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 6130.7211 6410.4423 3932.0791 2017.3254 -39.1933 1168.2935 0.0000 23934.2729 4294.4094 47848.3503 293.7799 43553.9409 47898.5317 294.7532 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 6000.5355 6449.4412 3954.3784 2050.4801 -39.6827 1179.1503 0.0000 23960.1643 4366.8467 47921.3139 298.7354 43554.4672 47969.8743 296.6082 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: 396.299, 0.0130823/step Wall: 398.773, 0.0131668/step, 0.636394 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 6052.7904 6366.7125 3983.5959 2024.2532 -39.7028 1229.4032 0.0000 24016.1398 4330.7259 47963.9180 296.2643 43633.1921 48010.0118 296.6720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE domain-step1.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 6188.7187 6344.9728 3956.8673 2058.7681 -40.4383 1117.4501 0.0000 23993.3280 4418.0498 48037.7165 302.2381 43619.6667 48084.7300 299.1370 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 6022.1867 6372.3939 3906.7665 2082.9844 -40.1075 1275.1144 0.0000 23951.2116 4407.7750 47978.3249 301.5352 43570.5499 48031.6348 299.2429 LDB: ============= START OF LOAD BALANCING ============== 402.816 LDB: ============== END OF LOAD BALANCING =============== 402.816 LDB: =============== DONE WITH MIGRATION ================ 402.816 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 6017.4069 6382.2997 3940.6922 2056.2985 -39.9652 1224.4182 0.0000 23936.5852 4367.0043 47884.7399 298.7461 43517.7356 47930.2474 299.1769 LDB: ============= START OF LOAD BALANCING ============== 404.137 LDB: ============== END OF LOAD BALANCING =============== 404.137 LDB: =============== DONE WITH MIGRATION ================ 404.137 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 6047.5030 6418.4644 3968.1800 2063.2514 -40.9215 1237.3293 0.0000 23948.4881 4320.2650 47962.5596 295.5487 43642.2946 48012.9778 297.8757 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 6158.5389 6410.5264 3967.1556 1988.0454 -39.6923 1175.2618 0.0000 23953.1694 4348.6005 47961.6057 297.4871 43613.0052 48015.0032 299.3197 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 5997.2121 6436.8314 3939.2821 2035.6420 -39.5292 1229.6922 0.0000 23933.7649 4358.1152 47891.0107 298.1380 43532.8955 47941.0199 298.9332 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 6033.0980 6368.4066 3903.9822 2069.6831 -40.6010 1247.0727 0.0000 23930.4759 4331.4464 47843.5639 296.3136 43512.1175 47886.5605 296.8131 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 6079.9828 6398.8388 3919.6736 2086.0634 -39.5821 1127.3394 0.0000 23987.2147 4327.0458 47886.5764 296.0126 43559.5307 47940.4255 297.8667 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 5984.1470 6501.2950 3921.3930 2055.2322 -39.1378 1113.8871 0.0000 23988.3234 4398.4814 47923.6213 300.8995 43525.1399 47982.3998 297.5417 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: 409.36, 0.0130607/step Wall: 411.914, 0.0131408/step, 0.631489 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 6022.5318 6473.4062 3929.8392 2058.4987 -38.1387 1174.3435 0.0000 23914.5250 4314.2869 47849.2925 295.1397 43535.0056 47898.7974 297.0138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE domain-step1.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 6098.0343 6437.4107 3921.4619 2056.8458 -39.0478 1137.8493 0.0000 23902.2191 4365.6959 47880.4693 298.6566 43514.7733 47928.3195 297.1678 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 6058.1034 6527.1358 3893.4122 2018.0496 -39.2691 1114.6380 0.0000 23927.7237 4426.1169 47925.9106 302.7900 43499.7937 47977.8909 298.8858 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 6132.6094 6384.0937 3900.5007 2067.4073 -37.9712 1195.0700 0.0000 23934.3033 4365.6536 47941.6670 298.6537 43576.0134 47986.6441 298.2314 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 5974.8839 6479.2691 3964.2013 2055.8145 -39.6359 1161.5861 0.0000 23966.7240 4435.0767 47997.9196 303.4030 43562.8429 48045.9369 299.6489 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 6048.2759 6473.5445 3956.7942 2051.2954 -38.9707 1236.7062 0.0000 23934.0402 4338.0165 47999.7022 296.7631 43661.6857 48041.4594 299.7332 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 6062.5170 6356.4534 3941.7725 2128.1121 -39.1445 1188.9395 0.0000 23891.7351 4420.1954 47950.5806 302.3849 43530.3852 47998.7531 302.1267 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 6077.5017 6355.9033 3963.8356 2079.4563 -40.3957 1136.2207 0.0000 23945.1349 4426.4130 47944.0697 302.8103 43517.6567 47990.5186 299.2563 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 6110.0169 6442.0569 3987.8097 2042.2459 -39.4108 1131.9529 0.0000 23887.8677 4304.8728 47867.4121 294.4957 43562.5393 47918.4401 298.9954 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 5975.6345 6486.3220 3955.7483 2068.6935 -38.8178 1234.2493 0.0000 23932.8906 4330.2158 47944.9361 296.2294 43614.7203 47984.9292 298.2219 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: 422.345, 0.0129857/step Wall: 424.978, 0.0130643/step, 0.624185 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 6006.2986 6422.8659 3906.8693 2075.9594 -40.9114 1269.3802 0.0000 23881.1418 4439.6620 47961.2658 303.7166 43521.6038 48011.4130 299.6627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE domain-step1.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 6129.5173 6417.6293 3949.9694 1995.7088 -39.3210 1245.1094 0.0000 23915.1996 4418.0717 48031.8844 302.2396 43613.8127 48079.6954 301.1084 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 6028.4540 6475.8830 3892.9244 2037.4993 -40.0145 1218.4605 0.0000 23976.5925 4426.9981 48016.7975 302.8503 43589.7993 48064.4099 301.6507 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 6063.7184 6459.8137 3952.3465 2079.5488 -39.1591 1180.3636 0.0000 23990.6845 4393.2658 48080.5823 300.5427 43687.3165 48126.1782 301.6172 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 6036.0720 6423.3290 3944.4604 2054.6503 -39.8398 1258.5515 0.0000 23953.1888 4390.1386 48020.5509 300.3287 43630.4122 48074.7008 301.9961 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 6064.3571 6529.2378 3884.5581 2058.1828 -41.0445 1162.2944 0.0000 23978.4204 4362.7995 47998.8057 298.4585 43636.0062 48054.0746 300.2817 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 6058.8126 6461.7968 3929.4253 2101.4863 -39.9143 1170.0044 0.0000 23949.1246 4313.5193 47944.2552 295.0872 43630.7359 47992.1858 299.4372 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 6056.9134 6347.6443 3937.1764 2103.2516 -40.6774 1214.9367 0.0000 23934.8627 4457.1341 48011.2418 304.9119 43554.1077 48053.4921 300.9384 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 6083.5401 6417.1913 3920.8124 2038.9385 -41.0381 1252.0211 0.0000 23920.8263 4346.0012 47938.2927 297.3093 43592.2915 47984.5356 298.5084 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 6028.4160 6486.2631 3971.2598 2066.5250 -41.0562 1214.7650 0.0000 23898.4951 4357.6633 47982.3311 298.1071 43624.6678 48028.8727 299.2786 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: 435.396, 0.0130509/step Wall: 438.111, 0.0131325/step, 0.623795 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 6066.2897 6362.0062 3948.6743 2067.2150 -41.4308 1235.6613 0.0000 23950.2360 4386.1743 47974.8260 300.0575 43588.6517 48022.2260 300.9321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE domain-step1.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 6001.8664 6440.8928 3957.7428 2036.9097 -41.1399 1219.0602 0.0000 23962.8375 4463.4669 48041.6363 305.3451 43578.1695 48091.2565 300.9845 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 6097.6003 6490.8271 3923.1648 2048.1429 -39.6181 1144.5791 0.0000 23961.9836 4386.8634 48013.5429 300.1047 43626.6796 48063.6268 300.1782 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 6024.1446 6407.0394 3915.1129 2073.3450 -41.6616 1224.4835 0.0000 23973.7194 4355.0245 47931.2079 297.9266 43576.1834 47976.8327 300.4554 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 6060.1833 6374.9773 3890.6462 2090.2975 -38.7039 1167.1811 0.0000 24012.5665 4312.4448 47869.5926 295.0137 43557.1479 47915.5305 296.1099 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 6036.2380 6397.6444 3914.6169 2063.3992 -39.2300 1194.2012 0.0000 24001.8669 4409.2987 47978.0352 301.6395 43568.7365 48025.8391 298.3090 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 6126.8592 6454.3206 3933.9080 2041.5796 -39.2535 1179.5912 0.0000 23931.5708 4382.6180 48011.1939 299.8143 43628.5759 48056.8059 298.9649 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 6032.9395 6406.4238 3911.1943 2056.5751 -40.6265 1268.2939 0.0000 23981.9470 4370.7462 47987.4933 299.0021 43616.7472 48033.0645 300.2365 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 6043.3361 6558.5784 3871.9153 1965.7366 -40.3270 1236.7267 0.0000 23936.0321 4365.2914 47937.2896 298.6289 43571.9982 47980.6468 299.2607 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 6037.0782 6460.2185 3916.1986 2069.2460 -39.3849 1170.7674 0.0000 23954.5631 4362.5439 47931.2308 298.4410 43568.6869 47980.0708 297.2929 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: 448.317, 0.0129206/step Wall: 451.113, 0.0130017/step, 0.613969 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 6072.1435 6422.6471 3966.8740 2055.6887 -40.5652 1146.5430 0.0000 23942.8571 4341.9728 47908.1610 297.0337 43566.1882 47960.2568 296.6691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE domain-step1.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 6038.8238 6381.3481 3960.7709 2075.5944 -40.5631 1222.2414 0.0000 23908.9033 4366.9536 47914.0723 298.7427 43547.1187 47961.2513 297.3905 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 6023.8910 6497.8125 3938.3255 2047.5402 -38.5523 1199.7005 0.0000 23863.9248 4396.8230 47929.4653 300.7860 43532.6423 47978.3218 299.3902 LDB: ============= START OF LOAD BALANCING ============== 455.223 LDB: ============== END OF LOAD BALANCING =============== 455.223 LDB: =============== DONE WITH MIGRATION ================ 455.223 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 6089.9216 6378.9714 3929.3351 2061.1149 -40.4744 1212.7782 0.0000 23891.8049 4337.1648 47860.6164 296.7048 43523.4516 47907.9006 299.3751 LDB: ============= START OF LOAD BALANCING ============== 456.57 LDB: ============== END OF LOAD BALANCING =============== 456.57 LDB: =============== DONE WITH MIGRATION ================ 456.57 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 6054.9881 6352.2736 3907.1297 2052.3253 -39.8384 1214.8870 0.0000 23961.5649 4393.9955 47897.3256 300.5926 43503.3301 47943.0373 298.4192 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 6137.5589 6379.3685 3922.6132 2043.6436 -39.6411 1140.4515 0.0000 23970.7050 4238.6657 47793.3653 289.9665 43554.6997 47838.7374 295.5595 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 6057.0814 6366.3309 3903.3423 2065.7332 -38.8958 1203.2192 0.0000 23913.6390 4338.2668 47808.7172 296.7802 43470.4503 47859.6577 294.4959 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 5970.5988 6384.2315 3904.0525 2092.6508 -39.3455 1229.2017 0.0000 23936.1523 4363.1375 47840.6796 298.4816 43477.5421 47885.3221 294.8706 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 5984.0095 6374.8254 3942.2992 2094.8734 -41.3764 1237.0378 0.0000 23923.9536 4343.7870 47859.4095 297.1578 43515.6225 47902.0472 295.6803 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 6048.9330 6361.6793 3951.2585 2075.9021 -41.4797 1176.4294 0.0000 23952.7784 4364.1764 47889.6773 298.5527 43525.5009 47938.0180 297.1909 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: 461.778, 0.0134607/step Wall: 464.657, 0.0135441/step, 0.635818 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 6003.2201 6454.4150 3926.5281 2076.8754 -39.7494 1176.6815 0.0000 23929.2568 4361.1060 47888.3335 298.3426 43527.2275 47944.4912 297.5289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE domain-step1.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 5996.6133 6473.7917 3942.3808 2055.0831 -38.1294 1187.5999 0.0000 23939.1784 4304.9528 47861.4707 294.5012 43556.5179 47908.7674 298.5216 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 5994.6724 6487.2422 3938.8481 2039.6419 -38.9733 1191.1596 0.0000 23930.0685 4295.8330 47838.4924 293.8773 43542.6594 47888.3771 296.3985 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 6047.7619 6426.0169 3944.1103 2030.0034 -39.7855 1209.6176 0.0000 23975.7341 4283.6526 47877.1114 293.0441 43593.4588 47922.4140 296.8050 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 6127.5078 6468.8494 3944.4221 2062.5220 -38.3817 1056.2130 0.0000 23981.0762 4244.8530 47847.0618 290.3898 43602.2088 47903.4852 296.8869 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 6055.5576 6375.1840 3945.7218 2047.1610 -38.3095 1189.8774 0.0000 23913.4352 4344.6338 47833.2613 297.2158 43488.6275 47891.2371 297.4263 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 6092.1486 6278.3378 3896.4824 2098.6235 -39.1360 1209.2956 0.0000 23903.6741 4372.2454 47811.6713 299.1047 43439.4259 47860.7661 294.9313 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 6044.5705 6303.8172 3922.0185 2097.8253 -39.9122 1205.4321 0.0000 23908.9140 4324.6357 47767.3010 295.8477 43442.6654 47811.7546 294.9791 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 6077.4638 6421.4153 3939.6291 2091.9478 -39.4577 1116.9306 0.0000 23897.3117 4322.7677 47828.0083 295.7199 43505.2406 47877.1997 296.6168 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 6049.9406 6536.5074 3926.8930 2008.3062 -39.5699 1173.0373 0.0000 23883.6092 4239.2893 47778.0132 290.0092 43538.7239 47827.0766 295.8800 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: 474.86, 0.0130824/step Wall: 477.824, 0.0131669/step, 0.614453 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 6019.3988 6523.0971 3920.5678 2041.5351 -39.8615 1204.7983 0.0000 23876.2012 4276.7318 47822.4685 292.5706 43545.7367 47863.6662 295.1025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE domain-step1.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 6060.8021 6358.9227 3961.1041 2038.0266 -39.4695 1163.1033 0.0000 23908.5562 4325.7993 47776.8448 295.9273 43451.0454 47829.1014 295.7675 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 6078.4864 6483.0251 3928.6254 1995.3740 -36.7826 1201.3124 0.0000 23915.1640 4296.5194 47861.7240 293.9243 43565.2046 47911.2312 294.6005 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 6028.4909 6473.8494 3908.9615 2033.1529 -38.4926 1180.5097 0.0000 23926.2009 4380.6732 47893.3459 299.6812 43512.6727 47937.5282 297.3372 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 6071.3724 6541.6931 3884.5649 1971.9492 -38.8084 1146.4855 0.0000 23929.1685 4419.9586 47926.3838 302.3687 43506.4252 47979.7840 298.8176 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 6096.1212 6414.5187 3938.5846 2029.3639 -37.8704 1222.8614 0.0000 23913.0737 4277.4023 47854.0553 292.6165 43576.6530 47895.8813 298.2344 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 5986.1931 6363.3427 3926.4975 2075.8245 -40.3903 1242.8212 0.0000 23904.5629 4361.5850 47820.4365 298.3754 43458.8515 47862.2154 296.2060 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 6038.5619 6389.1455 3893.1746 2037.2262 -40.6710 1213.7407 0.0000 23970.9009 4374.2376 47876.3165 299.2410 43502.0789 47922.1478 297.4774 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 6077.2906 6333.9697 3936.0720 2072.1745 -39.3089 1178.1799 0.0000 23971.8808 4407.2243 47937.4829 301.4976 43530.2586 47985.7047 297.6815 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 6139.5359 6396.0248 3904.0655 2029.7856 -40.2288 1208.7762 0.0000 23912.5551 4388.2374 47938.7517 300.1987 43550.5143 47988.6049 299.6655 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: 487.915, 0.0130553/step Wall: 490.966, 0.0131421/step, 0.609647 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 6078.8300 6470.6962 3882.2789 2049.5153 -38.9248 1202.7129 0.0000 23902.2247 4359.4160 47906.7493 298.2270 43547.3333 47949.9412 299.5770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE domain-step1.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 6078.0388 6465.4671 3917.1794 2047.4026 -40.0231 1165.5644 0.0000 23919.4654 4400.7381 47953.8327 301.0539 43553.0946 48003.3704 300.3868 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 6072.9326 6476.8737 3925.2245 2059.0977 -40.3299 1216.9631 0.0000 23860.3328 4351.0790 47922.1736 297.6567 43571.0946 47965.9961 300.4377 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 6050.5152 6265.1672 3978.2436 2097.8333 -40.9015 1211.7068 0.0000 23934.2952 4395.1375 47891.9973 300.6707 43496.8598 47940.3493 301.1888 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 6060.2300 6401.7656 3942.5417 2009.1534 -40.8165 1188.7556 0.0000 23962.0162 4443.8682 47967.5143 304.0044 43523.6461 48017.9367 299.6873 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 6233.6067 6486.5797 3889.4993 2029.4826 -39.0857 1091.5368 0.0000 23947.3137 4308.6136 47947.5468 294.7516 43638.9332 47997.6743 300.2802 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 6050.2590 6407.0162 3926.4616 2058.2850 -40.6426 1199.2863 0.0000 23874.9086 4381.4072 47856.9814 299.7314 43475.5742 47906.4135 298.2837 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 6159.7628 6509.5792 3875.8793 2006.1455 -40.1310 1122.8066 0.0000 23914.7733 4417.3862 47966.2020 302.1928 43548.8158 48015.2818 300.3452 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 6032.3754 6395.6904 3928.8710 2112.3932 -38.6583 1194.8503 0.0000 23942.2871 4421.4687 47989.2779 302.4720 43567.8092 48035.7263 301.4254 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 6128.5010 6350.3445 3922.6241 2034.4678 -38.6504 1249.4045 0.0000 23911.5973 4426.6959 47984.9847 302.8296 43558.2888 48039.1551 300.5393 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: 500.829, 0.012914/step Wall: 503.964, 0.0129987/step, 0.599386 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 6073.8503 6378.4300 3935.6485 2079.3761 -39.6857 1202.0979 0.0000 23926.3450 4418.2288 47974.2910 302.2504 43556.0622 48027.5996 302.2932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE domain-step1.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 6090.4512 6482.1910 3918.2017 2043.4971 -40.6482 1173.8970 0.0000 23934.4386 4425.3338 48027.3623 302.7364 43602.0285 48073.5133 301.9174 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 6098.3719 6430.5262 4007.4537 2072.3701 -40.4481 1091.9524 0.0000 23921.4770 4407.1811 47988.8842 301.4946 43581.7031 48031.5275 300.5909 LDB: ============= START OF LOAD BALANCING ============== 508.008 LDB: ============== END OF LOAD BALANCING =============== 508.008 LDB: =============== DONE WITH MIGRATION ================ 508.008 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 6093.3215 6410.5020 3945.2611 2090.8743 -39.2371 1161.7433 0.0000 23939.6960 4392.2125 47994.3735 300.4706 43602.1611 48041.3164 300.6956 LDB: ============= START OF LOAD BALANCING ============== 509.297 LDB: ============== END OF LOAD BALANCING =============== 509.297 LDB: =============== DONE WITH MIGRATION ================ 509.297 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 6041.8014 6388.2715 3945.7514 2097.4242 -39.3889 1170.4248 0.0000 23930.2933 4483.2811 48017.8589 306.7006 43534.5778 48066.3032 302.2917 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 6079.9989 6485.6637 3937.2555 2023.9918 -40.0818 1202.3195 0.0000 23955.7470 4320.2345 47965.1292 295.5466 43644.8947 48007.0965 302.0457 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 6069.7606 6420.5016 3938.4922 2031.6897 -41.0141 1209.7696 0.0000 23948.1956 4425.8370 48003.2321 302.7709 43577.3952 48048.6276 301.6672 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 6195.2727 6354.5162 3937.1251 2049.6633 -40.4077 1157.6744 0.0000 23956.4945 4398.3720 48008.7105 300.8920 43610.3385 48061.8481 301.5300 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 6143.1462 6384.5405 3957.3215 2084.3526 -39.9929 1145.6999 0.0000 23955.1093 4351.4779 47981.6551 297.6840 43630.1772 48029.7539 301.5528 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 6071.2623 6431.5287 3914.3445 2044.8287 -40.8734 1170.3627 0.0000 23980.6213 4357.8698 47929.9447 298.1212 43572.0749 47981.3008 300.4182 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: 513.814, 0.0129845/step Wall: 517.031, 0.0130669/step, 0.5989 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 6109.0106 6364.2006 3932.7497 2029.3200 -42.0637 1197.1790 0.0000 23962.5455 4421.0234 47973.9651 302.4416 43552.9416 48022.5612 300.7701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE domain-step1.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 6192.1396 6291.2413 3974.6104 2031.7473 -41.6856 1138.3261 0.0000 23950.5554 4383.2886 47920.2231 299.8601 43536.9345 47967.6204 298.7708 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 6060.1345 6437.4720 3963.8313 2106.6705 -41.0048 1206.8115 0.0000 23874.1544 4381.1770 47989.2464 299.7157 43608.0694 48035.2963 301.0610 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 6016.4650 6469.1659 3912.1542 2077.7875 -39.6782 1230.9889 0.0000 23878.8594 4391.6158 47937.3585 300.4298 43545.7427 47986.2647 300.3099 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 6132.8780 6479.7461 3977.7134 2029.4849 -41.7690 1114.7755 0.0000 23871.1054 4398.3606 47962.2949 300.8912 43563.9343 48013.5457 301.6753 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 6103.3268 6534.0093 3894.0551 2093.0377 -42.1330 1118.4821 0.0000 23900.0835 4370.4792 47971.3409 298.9839 43600.8617 48015.7919 301.6185 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 6081.8279 6462.1390 3900.8829 2055.8629 -41.9638 1223.9553 0.0000 23930.3652 4363.8231 47976.8923 298.5285 43613.0692 48023.8806 302.4097 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 6066.7380 6493.7447 3949.0908 2057.0936 -42.2755 1099.7949 0.0000 23944.4568 4433.0510 48001.6945 303.2644 43568.6435 48053.9063 303.4592 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 6101.2604 6435.4234 3934.5246 2079.0486 -41.1961 1170.0810 0.0000 23935.2540 4449.1968 48063.5927 304.3689 43614.3959 48110.8519 303.2041 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 6065.6499 6383.3904 3950.8421 2092.6047 -41.2928 1233.1007 0.0000 23945.5316 4381.3139 48011.1405 299.7251 43629.8266 48052.4574 302.7538 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: 526.734, 0.0129198/step Wall: 530.033, 0.0130019/step, 0.592307 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 6111.3922 6470.2964 3896.4784 2075.1707 -42.6681 1155.4735 0.0000 23914.9655 4363.1179 47944.2264 298.4803 43581.1085 47992.7463 300.9036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE domain-step1.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 6095.0384 6424.5923 3891.4380 2102.2054 -40.7941 1182.4485 0.0000 23898.0476 4408.9540 47961.9302 301.6159 43552.9762 48004.4771 300.6053 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 6020.3558 6400.2347 3927.8397 2080.7989 -42.1043 1216.8473 0.0000 23923.9732 4388.2546 47916.2000 300.1999 43527.9453 47961.7973 301.3230 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 6055.8284 6367.8108 3943.4713 2043.9788 -42.2097 1193.3880 0.0000 23888.7327 4398.8251 47849.8253 300.9230 43451.0002 47902.2195 297.3931 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 6113.3965 6329.4961 3907.2320 2090.0942 -41.6381 1223.9824 0.0000 23886.8069 4295.0074 47804.3773 293.8208 43509.3699 47852.1254 296.4959 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 6070.4141 6429.0149 3965.3055 2041.5328 -40.0471 1161.2264 0.0000 23906.0060 4292.5093 47825.9619 293.6499 43533.4525 47871.6153 296.0930 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 6077.1560 6463.0045 3900.6375 2055.3875 -41.3364 1121.4603 0.0000 23938.3325 4348.5702 47863.2120 297.4851 43514.6418 47907.6617 296.4906 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 6087.9108 6370.4704 3927.1397 2025.8862 -41.4375 1176.7339 0.0000 23924.4894 4352.9388 47824.1318 297.7839 43471.1931 47873.2974 296.5177 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 6014.8717 6425.9845 3909.4456 2036.4375 -40.5068 1190.2424 0.0000 23946.5129 4330.6438 47813.6314 296.2587 43482.9876 47859.1207 296.5830 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 6034.6036 6398.8692 3900.3423 2055.7366 -41.6303 1190.0903 0.0000 23924.4583 4328.5656 47791.0356 296.1165 43462.4700 47838.6453 295.5578 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: 539.592, 0.0128583/step Wall: 542.972, 0.0129384/step, 0.585824 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 6100.7611 6391.6320 3946.4114 1985.8875 -42.1010 1182.1702 0.0000 23918.5616 4340.4633 47823.7860 296.9305 43483.3228 47876.4879 295.5520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE domain-step1.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 6001.7408 6459.8543 3886.8965 2115.5186 -42.5314 1152.0310 0.0000 23943.4867 4326.9934 47843.9899 296.0090 43516.9965 47891.3319 296.8284 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 6121.0283 6400.4433 3948.8392 2075.9578 -42.1381 1100.2285 0.0000 23967.5802 4320.6384 47892.5776 295.5742 43571.9392 47942.0913 298.1719 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 6097.8967 6366.3142 3936.6805 2045.0265 -41.4643 1180.2699 0.0000 23991.3689 4318.3713 47894.4637 295.4192 43576.0924 47944.2981 298.7782 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 6035.4256 6451.7276 3943.2591 2053.1377 -43.4335 1193.2739 0.0000 23943.5426 4329.0155 47905.9486 296.1473 43576.9331 47950.5337 296.9290 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 5999.2558 6388.1701 3960.5259 2049.7016 -43.0734 1217.7138 0.0000 23965.3003 4327.8437 47865.4378 296.0672 43537.5941 47905.8978 297.8281 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 6004.8435 6443.6942 3899.8950 2051.5350 -42.1969 1166.9761 0.0000 23987.1939 4384.3063 47896.2472 299.9298 43511.9409 47944.4376 297.3305 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 6146.9185 6428.9242 3913.8965 2027.2239 -43.5965 1098.6642 0.0000 24013.0035 4341.5771 47926.6115 297.0067 43585.0344 47972.2944 298.3534 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 6081.2616 6443.3699 3933.7280 2027.1421 -43.7597 1130.2661 0.0000 24029.0995 4349.3012 47950.4087 297.5351 43601.1074 47999.2094 298.9771 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 6054.1431 6434.5390 3909.9897 1998.3376 -42.1794 1127.3435 0.0000 23977.3708 4506.6244 47966.1687 308.2975 43459.5443 48012.4267 300.6828 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: 552.609, 0.0130172/step Wall: 556.068, 0.0130964/step, 0.589338 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 6010.0790 6457.0864 3955.5895 2051.4793 -42.9112 1226.7001 0.0000 23936.3969 4358.5398 47952.9597 298.1671 43594.4199 47995.9127 301.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE domain-step1.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 6005.0517 6428.4687 3929.6359 2078.9668 -43.0912 1145.5739 0.0000 23966.1012 4421.2090 47931.9160 302.4543 43510.7070 47977.9072 299.5702 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 6007.4734 6403.9589 3964.1579 2065.4132 -42.0580 1189.2132 0.0000 23960.1125 4363.0705 47911.3417 298.4770 43548.2712 47957.0754 300.3733 LDB: ============= START OF LOAD BALANCING ============== 560.083 LDB: ============== END OF LOAD BALANCING =============== 560.083 LDB: =============== DONE WITH MIGRATION ================ 560.083 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 6034.8141 6436.4352 3952.0443 2059.0373 -41.1409 1176.3330 0.0000 23956.4815 4311.8368 47885.8414 294.9721 43574.0046 47937.4759 296.9408 LDB: ============= START OF LOAD BALANCING ============== 561.408 LDB: ============== END OF LOAD BALANCING =============== 561.408 LDB: =============== DONE WITH MIGRATION ================ 561.409 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 6054.7560 6410.1108 3963.4119 2027.6312 -41.8537 1167.9081 0.0000 23991.5856 4310.8155 47884.3654 294.9023 43573.5499 47930.5361 296.5152 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 6013.7485 6407.0520 3955.0680 2053.7829 -40.8525 1209.2627 0.0000 23942.9499 4262.6424 47803.6538 291.6067 43541.0114 47846.3096 295.9287 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 5926.2116 6450.8687 3955.1454 2007.4230 -41.4636 1256.2084 0.0000 23930.9453 4356.7280 47842.0670 298.0431 43485.3390 47884.6887 296.8763 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 6020.2121 6323.1523 3965.6083 2119.0616 -39.3319 1178.4629 0.0000 23941.6328 4399.6702 47908.4682 300.9808 43508.7980 47957.6723 296.1720 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 6086.7582 6489.9747 3920.4989 2044.6427 -41.1481 1075.7627 0.0000 23977.2446 4357.1491 47910.8827 298.0719 43553.7336 47966.0113 299.9108 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 6033.3415 6404.5094 3916.3519 2022.0445 -42.1136 1210.5586 0.0000 23958.0295 4301.0911 47803.8128 294.2370 43502.7218 47848.7733 296.6606 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: 565.768, 0.0131588/step Wall: 569.306, 0.0132376/step, 0.592013 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 6089.9410 6338.7670 3897.8184 2009.6382 -41.0514 1280.5617 0.0000 23948.7833 4284.2506 47808.7088 293.0850 43524.4582 47848.1346 295.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE domain-step1.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 6107.4531 6355.8799 3938.0145 2010.7412 -42.3943 1207.3298 0.0000 23959.2065 4249.2771 47785.5078 290.6924 43536.2307 47826.6057 294.6642 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 6021.6910 6393.5095 3904.0461 2038.6508 -41.2938 1166.5773 0.0000 23992.0448 4297.9403 47773.1659 294.0215 43475.2256 47814.3325 294.2813 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 6055.6024 6339.8612 3960.3627 2041.8888 -41.2478 1164.5929 0.0000 23944.0712 4396.5691 47861.7006 300.7687 43465.1315 47908.6318 294.2303 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 6152.4850 6452.7284 3904.2588 2069.1856 -41.3835 1139.1741 0.0000 23945.7154 4288.2180 47910.3818 293.3564 43622.1638 47947.8307 298.8163 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 6039.9804 6431.4010 3933.9406 2043.4401 -42.2242 1140.4279 0.0000 23935.2758 4306.9483 47789.1899 294.6377 43482.2416 47839.0102 296.4976 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 6042.9883 6389.7203 3911.2957 2031.8777 -41.5224 1216.7756 0.0000 23947.1597 4356.5303 47854.8252 298.0296 43498.2949 47899.7933 296.0969 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 6092.6275 6331.6749 3911.3434 2109.6019 -42.0414 1161.1537 0.0000 23998.3173 4320.1156 47882.7930 295.5385 43562.6773 47922.3520 296.0711 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 6002.3543 6438.2142 3892.1893 2092.2232 -41.0316 1207.5913 0.0000 23968.9019 4362.7719 47923.2145 298.4566 43560.4426 47970.8586 297.1556 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 6095.9343 6363.6231 3932.0008 2076.5435 -41.0689 1161.3785 0.0000 23980.9581 4351.2783 47920.6477 297.6703 43569.3694 47977.0961 299.2211 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: 579.247, 0.0134796/step Wall: 582.868, 0.0135623/step, 0.602767 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 6001.0493 6355.6593 3957.2033 2013.4190 -40.6634 1245.8767 0.0000 23952.1480 4359.2343 47843.9266 298.2146 43484.6922 47887.6986 297.2048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE domain-step1.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 5957.3517 6446.2037 3992.9347 2045.4188 -40.3650 1163.2680 0.0000 23968.8007 4348.4457 47882.0583 297.4765 43533.6126 47928.0377 297.6578 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 6066.6542 6437.4472 3912.5600 2089.6903 -41.6400 1191.2256 0.0000 23978.6602 4254.8374 47889.4348 291.0728 43634.5974 47938.2401 296.5718 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 6112.1592 6386.2523 3974.9200 2079.3379 -42.7871 1093.1174 0.0000 23953.5737 4346.9626 47903.5360 297.3751 43556.5735 47955.0736 297.6817 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 6119.2437 6368.6855 3963.2759 2060.3590 -41.5028 1170.8243 0.0000 23954.6246 4330.3167 47925.8269 296.2363 43595.5102 47972.1391 296.9481 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 5996.9354 6427.0153 3951.7930 2076.9653 -41.0535 1244.0037 0.0000 23966.9969 4351.9133 47974.5695 297.7138 43622.6562 48016.6407 298.2329 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 6063.5230 6420.4819 3975.1034 2005.9906 -41.4909 1203.6346 0.0000 23982.5651 4391.1200 48000.9278 300.3959 43609.8078 48047.7418 301.3735 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 6085.9186 6496.3480 3951.0793 2061.2372 -41.5193 1174.9975 0.0000 23931.2411 4328.8947 47988.1970 296.1391 43659.3023 48032.4105 301.5012 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 6120.6053 6500.5298 3975.5617 2040.4555 -40.7301 1103.4463 0.0000 23920.3831 4371.5172 47991.7688 299.0549 43620.2516 48043.4083 302.1954 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 6112.6135 6458.8771 3909.0038 2042.6268 -40.5528 1138.2426 0.0000 23943.4192 4436.9541 48001.1843 303.5314 43564.2302 48048.5041 301.4089 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: 592.143, 0.0128955/step Wall: 595.845, 0.0129772/step, 0.573161 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 6117.9296 6392.3713 3892.5092 2089.1882 -41.5034 1161.2088 0.0000 23904.4125 4458.4757 47974.5919 305.0037 43516.1162 48020.7746 300.5872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE domain-step1.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 6090.7363 6372.2062 3883.5293 2088.1345 -39.8316 1185.8626 0.0000 23975.3481 4412.5196 47968.5050 301.8598 43555.9854 48012.9179 300.9054 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 6128.0942 6439.2645 3907.6668 2117.2873 -40.0829 1085.2716 0.0000 23982.2256 4330.5286 47950.2556 296.2508 43619.7270 48000.6761 299.1973 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 5999.4312 6462.5129 3933.9467 2046.7105 -41.0915 1219.4390 0.0000 23977.0694 4467.1155 48065.1336 305.5947 43598.0182 48110.7520 301.7578 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 6000.0147 6494.1022 3920.7779 2076.3575 -40.4239 1170.2541 0.0000 23993.6502 4397.2107 48011.9432 300.8125 43614.7325 48059.9375 301.7553 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 6047.6257 6442.1605 3942.5348 2048.4345 -41.6483 1154.4710 0.0000 23995.4193 4359.7983 47948.7958 298.2532 43588.9975 47998.1156 301.1423 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 6070.5080 6459.0445 3928.0531 2065.5619 -40.8052 1148.5220 0.0000 23995.5025 4363.0286 47989.4155 298.4742 43626.3869 48030.6966 299.0582 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 6104.0276 6447.6979 3931.8504 2004.8918 -39.4505 1176.7330 0.0000 23959.5719 4397.4888 47982.8110 300.8316 43585.3222 48031.6264 301.2605 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 6068.3195 6381.5999 3955.8552 2053.4707 -39.9573 1182.4670 0.0000 23971.8006 4344.2599 47917.8155 297.1902 43573.5556 47966.1512 298.9996 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 6054.4223 6360.3344 3897.6207 2071.2945 -39.6973 1207.8636 0.0000 23972.3496 4386.2508 47910.4386 300.0628 43524.1878 47950.7386 298.5819 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: 605.132, 0.0129886/step Wall: 608.917, 0.0130717/step, 0.573704 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 6060.5300 6394.5764 3956.3245 2015.2813 -39.6643 1188.2176 0.0000 23999.0081 4317.4411 47891.7146 295.3555 43574.2736 47934.8540 298.7790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE domain-step1.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 6033.2331 6327.6558 3922.4216 2099.6790 -40.6042 1177.6824 0.0000 24008.1696 4349.1750 47877.4124 297.5264 43528.2374 47921.7772 297.5100 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 6096.0517 6320.9652 3898.1260 2121.8647 -41.4141 1221.2293 0.0000 23991.9217 4315.6915 47924.4360 295.2358 43608.7446 47967.1611 299.0963 LDB: ============= START OF LOAD BALANCING ============== 612.94 LDB: ============== END OF LOAD BALANCING =============== 612.94 LDB: =============== DONE WITH MIGRATION ================ 612.94 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 6065.0938 6401.2928 3912.4470 2056.5437 -42.0306 1091.9109 0.0000 23987.5904 4313.6642 47786.5122 295.0971 43472.8480 47840.5886 297.1194 LDB: ============= START OF LOAD BALANCING ============== 614.236 LDB: ============== END OF LOAD BALANCING =============== 614.236 LDB: =============== DONE WITH MIGRATION ================ 614.236 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 6090.8980 6422.4240 3884.2384 2038.3356 -40.4882 1116.2905 0.0000 23995.0946 4226.3878 47733.1809 289.1266 43506.7930 47776.9921 294.5865 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 6045.0828 6371.0097 3905.3470 2096.3280 -39.5385 1111.4316 0.0000 23996.4011 4310.2128 47796.2745 294.8610 43486.0617 47845.2724 295.2957 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 6093.7437 6332.0537 3888.4402 2042.2932 -39.7756 1192.7318 0.0000 24020.4869 4347.7777 47877.7517 297.4308 43529.9740 47920.1381 297.9524 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 6040.9932 6362.9939 3920.0804 2093.6301 -39.8438 1133.0232 0.0000 23984.9464 4378.3934 47874.2168 299.5253 43495.8234 47923.3772 297.0356 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 6068.3153 6452.4012 3895.3699 2053.7059 -40.2444 1127.8781 0.0000 23984.9033 4359.4725 47901.8018 298.2309 43542.3293 47949.5330 297.6934 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 6125.4840 6411.0182 3903.6649 2023.2993 -39.7395 1168.3332 0.0000 23939.0205 4346.4433 47877.5239 297.3396 43531.0805 47926.2855 299.7997 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: 618.001, 0.0128699/step Wall: 621.869, 0.0129524/step, 0.564867 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 6114.5085 6488.0417 3891.1453 2013.9811 -40.4994 1104.8466 0.0000 23977.9921 4302.7648 47852.7807 294.3515 43550.0160 47897.7242 296.5540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE domain-step1.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 6138.2947 6465.7436 3891.8933 2041.2072 -40.1041 1083.8402 0.0000 23990.4659 4356.3881 47927.7290 298.0199 43571.3409 47973.6846 298.6870 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 5975.1526 6443.7180 3899.2995 2019.5808 -40.1267 1278.8559 0.0000 23996.2882 4410.6813 47983.4496 301.7341 43572.7683 48031.1716 300.8082 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 6080.9806 6410.7579 3942.6906 2016.5074 -39.7267 1164.0201 0.0000 23951.9952 4347.7600 47874.9851 297.4296 43527.2251 47915.1646 299.5090 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 6061.1233 6307.9284 3939.1672 2106.6777 -40.0887 1168.6849 0.0000 23955.7120 4353.4341 47852.6387 297.8178 43499.2047 47895.2703 298.7116 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 5959.3919 6487.4890 3899.8366 2028.9413 -40.7711 1192.5782 0.0000 24000.3015 4323.8336 47851.6010 295.7928 43527.7674 47892.0415 298.0077 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 6048.1353 6392.2908 3953.1711 2027.5385 -41.1412 1142.8267 0.0000 23977.9018 4386.7286 47887.4516 300.0955 43500.7230 47939.8557 297.8343 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 6076.4627 6346.4718 3939.5046 2116.1421 -41.5113 1168.6244 0.0000 23976.0601 4371.9555 47953.7098 299.0848 43581.7543 47999.8949 299.8298 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 6060.9651 6378.5923 3934.9587 2104.1054 -40.9161 1223.4314 0.0000 23939.8410 4315.6401 47916.6178 295.2323 43600.9777 47958.3967 301.5407 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 6056.1598 6462.0243 3917.1545 2088.0446 -38.5382 1215.0216 0.0000 23946.5221 4313.8917 47960.2803 295.1127 43646.3886 48003.3107 299.3574 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: 630.972, 0.0129705/step Wall: 634.92, 0.0130513/step, 0.565556 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 6043.0194 6485.7659 3873.3157 2074.9064 -40.9954 1172.9248 0.0000 23938.3606 4357.1763 47904.4738 298.0738 43547.2975 47949.8551 299.0662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE domain-step1.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 6074.9348 6411.3235 3927.0836 2034.8314 -40.1432 1103.5842 0.0000 23918.5247 4424.8220 47854.9609 302.7014 43430.1389 47907.3629 297.6503 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 6027.5504 6447.3075 3954.4913 1982.8648 -41.2047 1146.9887 0.0000 23960.4714 4344.7290 47823.1985 297.2223 43478.4695 47864.7128 297.5704 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 6008.0730 6454.2808 3907.9256 2079.8282 -39.5683 1150.9956 0.0000 23987.1288 4255.8644 47804.5283 291.1431 43548.6639 47850.6279 296.2054 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 5951.3365 6403.6542 3903.1462 2066.0746 -38.8477 1213.7420 0.0000 23979.5996 4301.6556 47780.3610 294.2756 43478.7054 47817.5592 294.8054 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 6011.4228 6435.7019 3920.0524 2022.9191 -39.9300 1181.7777 0.0000 23952.1563 4308.6799 47792.7802 294.7562 43484.1003 47841.8008 294.9332 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 6119.1781 6379.1761 3877.0004 2072.4629 -39.1878 1109.8921 0.0000 23931.5307 4342.7696 47792.8221 297.0882 43450.0525 47840.3692 293.9542 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 6016.6318 6388.1556 3928.4048 2085.1354 -39.6068 1140.4964 0.0000 23990.3884 4335.3786 47844.9841 296.5826 43509.6055 47893.6708 295.2226 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 6055.5907 6436.4444 3872.3535 2003.4468 -41.0353 1180.5752 0.0000 23929.1699 4389.4645 47826.0096 300.2826 43436.5450 47870.5250 296.9601 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 5979.5923 6401.2749 3964.9794 2072.1735 -39.2618 1147.1925 0.0000 23968.9411 4327.6964 47822.5884 296.0571 43494.8920 47875.7167 297.5231 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: 645.194, 0.0142217/step Wall: 649.232, 0.014311/step, 0.61617 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 6030.5165 6439.0992 3928.6346 2004.1679 -39.5459 1163.0085 0.0000 23935.7700 4369.0861 47830.7368 298.8885 43461.6506 47885.2541 297.1547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE domain-step1.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 5999.1961 6446.1892 3920.1347 2031.4828 -39.3086 1196.8605 0.0000 23988.8603 4334.3456 47877.7607 296.5120 43543.4151 47920.2299 295.7906 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 6036.9240 6424.8468 3919.4719 2040.7694 -39.6990 1190.0457 0.0000 23965.4003 4333.8490 47871.6081 296.4780 43537.7591 47911.2221 297.3436 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 6019.6246 6410.1040 3913.4428 2055.5469 -39.0990 1138.6875 0.0000 23975.3839 4357.7792 47831.4699 298.1150 43473.6907 47878.9951 296.5600 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 6093.2593 6309.3116 3857.7452 2086.1252 -40.1363 1157.6380 0.0000 23963.1844 4368.8899 47796.0175 298.8751 43427.1276 47845.6517 296.2698 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 5974.7899 6403.1334 3918.5052 2051.5669 -39.5782 1158.1032 0.0000 23976.6635 4342.1849 47785.3687 297.0482 43443.1839 47830.2143 295.2104 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 6069.1727 6381.7619 3947.6805 2077.5036 -39.9872 1141.3500 0.0000 23963.1068 4322.4068 47862.9951 295.6952 43540.5883 47910.0540 296.2003 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 6048.6108 6516.2063 3952.4358 2025.2218 -39.4088 1146.2148 0.0000 23935.6691 4310.7534 47895.7032 294.8980 43584.9498 47947.2627 297.5602 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 6055.5302 6459.6338 3955.9599 2091.8222 -39.2976 1082.6423 0.0000 23979.8391 4360.1451 47946.2751 298.2769 43586.1300 47996.1524 300.1937 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 6053.7720 6365.0735 3892.8184 2101.0178 -39.5310 1186.5225 0.0000 23974.2437 4428.1330 47962.0498 302.9279 43533.9168 48007.8021 300.4170 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: 659.392, 0.0141981/step Wall: 663.519, 0.014287/step, 0.611167 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 6085.0973 6374.1294 3978.0387 2035.0808 -41.8846 1075.5448 0.0000 23989.9330 4461.5924 47957.5318 305.2169 43495.9394 48009.4183 300.3294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE domain-step1.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 6129.8713 6464.7835 3945.2480 2066.5808 -40.9102 1120.1194 0.0000 23940.0828 4377.4139 48003.1895 299.4582 43625.7756 48053.8783 301.6979 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 6120.2187 6396.7092 3938.4729 2048.9996 -40.3093 1115.1562 0.0000 23942.3391 4444.6150 47966.2014 304.0555 43521.5864 48023.6198 301.6171 LDB: ============= START OF LOAD BALANCING ============== 668.001 LDB: ============== END OF LOAD BALANCING =============== 668.001 LDB: =============== DONE WITH MIGRATION ================ 668.001 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 6086.7987 6467.8309 3920.2085 2049.4083 -39.0713 1153.1546 0.0000 23951.7508 4332.7943 47922.8747 296.4058 43590.0804 47971.4344 301.3488 LDB: ============= START OF LOAD BALANCING ============== 669.482 LDB: ============== END OF LOAD BALANCING =============== 669.482 LDB: =============== DONE WITH MIGRATION ================ 669.482 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 6056.6030 6381.2163 3941.8345 2047.3780 -39.6394 1156.5773 0.0000 23970.1651 4436.4350 47950.5699 303.4959 43514.1349 47997.4899 300.4594 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 6061.7346 6434.1809 3975.5834 2012.8706 -38.5574 1189.4745 0.0000 23957.6810 4346.4620 47939.4297 297.3408 43592.9677 47984.0458 301.2098 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 6142.0969 6435.0617 3920.4075 2028.6399 -39.5085 1127.5206 0.0000 23942.3268 4361.5420 47918.0870 298.3725 43556.5450 47963.9278 300.4769 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 6024.3998 6384.2889 3934.8492 2061.6072 -39.7859 1134.0512 0.0000 24019.1627 4343.5683 47862.1415 297.1429 43518.5732 47908.9760 298.5527 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 6032.8101 6319.4956 3906.5179 2072.2935 -40.5503 1229.7347 0.0000 23990.4294 4378.5756 47889.3066 299.5377 43510.7310 47932.7082 297.1336 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 6066.9224 6389.3284 3875.8021 2016.9851 -40.8655 1148.6004 0.0000 24008.0635 4344.4446 47809.2810 297.2028 43464.8364 47859.5733 297.7711 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: 673.865, 0.0144734/step Wall: 678.087, 0.0145688/step, 0.619173 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 6073.6541 6408.6548 3921.2072 2028.5833 -38.7054 1136.3841 0.0000 23984.1150 4400.5668 47914.4599 301.0421 43513.8930 47957.7014 297.5752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE domain-step1.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 6036.9102 6362.7869 3943.5645 2032.2673 -41.2252 1215.8237 0.0000 23947.0191 4427.4695 47924.6159 302.8825 43497.1465 47973.1033 298.4879 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 6100.4770 6370.0625 3930.1859 2026.0115 -41.0288 1189.4877 0.0000 23956.0783 4386.4292 47917.7032 300.0750 43531.2740 47962.8817 300.2568 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 6148.0023 6374.7189 3921.0754 2058.0160 -40.5091 1117.9428 0.0000 23977.8659 4355.1654 47912.2777 297.9362 43557.1123 47961.9819 299.6404 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 6033.6939 6329.9236 3908.8150 2124.3137 -39.8079 1227.3515 0.0000 23988.9388 4347.1719 47920.4006 297.3894 43573.2287 47959.6321 300.2300 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 6002.9950 6386.3043 3925.8446 2054.8221 -39.5731 1149.6960 0.0000 24018.7759 4395.5020 47894.3668 300.6957 43498.8648 47939.6700 298.9821 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 6036.0422 6423.1760 3938.9675 2014.6121 -38.6108 1182.2671 0.0000 24000.6683 4267.7591 47824.8816 291.9568 43557.1226 47870.4993 297.1923 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 6113.1840 6375.5855 3933.2814 2082.6689 -38.8666 1103.1926 0.0000 23946.9186 4281.1210 47797.0854 292.8709 43515.9644 47841.2906 295.2951 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 6035.1400 6339.1891 3981.3158 2064.1162 -40.1014 1145.1770 0.0000 23942.8340 4354.0527 47821.7234 297.8601 43467.6707 47867.7235 297.1280 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 6047.0573 6484.4676 3905.6800 2021.8783 -40.6104 1112.2174 0.0000 23943.2328 4313.9795 47787.9026 295.1187 43473.9231 47833.5170 297.0688 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: 687.672, 0.0138066/step Wall: 691.982, 0.013895/step, 0.586677 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 6087.8383 6384.3939 3911.1402 2100.1006 -38.9355 1111.6804 0.0000 23954.4217 4321.0960 47831.7356 295.6055 43510.6396 47877.3488 296.4144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE domain-step1.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 6021.4477 6467.0761 3948.5624 2070.6461 -38.6845 1090.8655 0.0000 23942.6444 4331.0307 47833.5885 296.2852 43502.5578 47886.1988 297.4564 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 6140.2018 6446.2525 3912.1556 2035.1213 -40.4900 1124.5879 0.0000 23923.0233 4347.8890 47888.7414 297.4385 43540.8524 47932.1051 297.8661 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 6143.4501 6393.0695 3954.5312 2048.4454 -38.7090 1098.7958 0.0000 23958.0719 4264.5879 47822.2428 291.7398 43557.6549 47871.5043 298.6079 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 6049.6094 6325.7461 3955.7794 2141.3472 -39.8726 1145.4632 0.0000 23924.2915 4324.5556 47826.9197 295.8422 43502.3641 47877.5485 296.8003 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 6011.4092 6468.7125 3911.0428 2055.6701 -38.8178 1139.5943 0.0000 23973.9086 4284.1534 47805.6731 293.0783 43521.5197 47858.3700 296.6681 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 5977.2166 6485.0678 3921.6369 2013.6219 -40.4688 1208.8338 0.0000 23962.4995 4338.9767 47867.3844 296.8288 43528.4077 47915.5729 297.6726 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 6026.1710 6378.9418 3943.1928 2105.8207 -42.1749 1102.8890 0.0000 23984.8222 4371.3254 47870.9880 299.0417 43499.6626 47923.8611 298.3628 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 6029.7471 6420.2340 3947.7921 2051.0839 -39.3811 1112.2877 0.0000 23980.4574 4386.6928 47888.9139 300.0930 43502.2211 47935.1804 298.7287 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 6006.0942 6395.2890 3929.7553 2091.2630 -39.4089 1148.6258 0.0000 23997.1515 4336.4722 47865.2422 296.6574 43528.7700 47911.0374 297.6941 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: 700.961, 0.0132893/step Wall: 705.354, 0.0133719/step, 0.560879 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 6074.2101 6445.3570 3902.5577 2028.1254 -40.3092 1133.9917 0.0000 23975.6923 4293.9344 47813.5595 293.7474 43519.6250 47858.3459 296.5368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE domain-step1.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 6073.9763 6497.8115 3867.0305 2046.2271 -42.3063 1056.5689 0.0000 23968.4148 4334.2417 47801.9645 296.5048 43467.7229 47849.8645 297.6411 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 6053.4191 6388.3297 3904.8603 2078.2228 -41.4619 1207.0739 0.0000 23964.9812 4280.2002 47835.6253 292.8079 43555.4251 47883.0089 297.9026 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 6052.0885 6363.2799 3928.6561 2076.7396 -42.5091 1165.8484 0.0000 23959.2041 4342.9549 47846.2623 297.1009 43503.3074 47892.8104 298.9132 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 6043.1359 6362.2948 3984.6100 2073.5789 -42.3215 1141.9245 0.0000 23929.2094 4308.7583 47801.1904 294.7615 43492.4321 47848.6122 295.7283 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 6129.4595 6432.1299 3904.5063 2114.6998 -41.1108 1101.9068 0.0000 23926.8173 4288.5989 47857.0078 293.3824 43568.4088 47904.0991 297.0307 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 6034.2792 6355.2929 3984.1949 2087.1329 -41.6594 1135.1822 0.0000 23934.6658 4359.6191 47848.7075 298.2409 43489.0884 47900.6823 298.9093 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 5982.7088 6382.0279 3919.2727 2082.1691 -40.5398 1163.5619 0.0000 23931.8831 4416.5914 47837.6753 302.1384 43421.0839 47885.1515 299.3078 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 6042.7189 6345.2681 3923.9917 2137.7085 -40.0904 1182.8468 0.0000 23965.5972 4341.8976 47899.9383 297.0286 43558.0407 47943.4306 299.1928 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 6155.4695 6497.8005 3915.2788 2052.4826 -40.1695 1114.5138 0.0000 23897.3847 4307.9236 47900.6841 294.7044 43592.7605 47945.9917 300.0542 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: 714.395, 0.013434/step Wall: 718.87, 0.0135159/step, 0.563163 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 6101.3701 6420.9617 3910.4383 2043.1322 -40.6513 1081.5218 0.0000 23914.4306 4414.5975 47845.8008 302.0020 43431.2033 47899.5505 297.9862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE domain-step1.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 6001.2407 6500.3476 3926.6018 2067.1396 -40.1739 1126.5921 0.0000 23953.4334 4364.4059 47899.5873 298.5684 43535.1814 47950.0617 299.6969 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 6119.5033 6347.8791 3944.2244 2062.4094 -39.9201 1185.5072 0.0000 23925.9762 4384.2582 47929.8377 299.9265 43545.5795 47970.7510 299.1022 LDB: ============= START OF LOAD BALANCING ============== 723.03 LDB: ============== END OF LOAD BALANCING =============== 723.03 LDB: =============== DONE WITH MIGRATION ================ 723.03 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 6075.6856 6463.7543 3921.5180 2082.3061 -37.5793 1161.4583 0.0000 23932.3336 4323.3187 47922.7954 295.7576 43599.4767 47965.9517 300.0486 LDB: ============= START OF LOAD BALANCING ============== 724.424 LDB: ============== END OF LOAD BALANCING =============== 724.425 LDB: =============== DONE WITH MIGRATION ================ 724.425 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 6123.4853 6274.0360 3902.2292 2136.4632 -40.5879 1129.1847 0.0000 24000.1012 4386.3486 47911.2603 300.0695 43524.9117 47962.6952 300.1499 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 5983.7581 6374.1381 3928.7063 2026.2126 -40.5918 1283.4907 0.0000 23975.2447 4359.7952 47890.7538 298.2530 43530.9586 47936.1040 300.3061 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 6103.3690 6316.1802 3937.2864 2072.4888 -40.2559 1095.2401 0.0000 23997.5231 4353.1095 47834.9410 297.7956 43481.8316 47877.9317 298.6175 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 6041.9367 6362.6546 3884.4803 2087.2129 -39.8114 1153.1151 0.0000 23998.4341 4366.7496 47854.7718 298.7287 43488.0222 47898.1346 297.8809 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 6027.7828 6422.2015 3892.9737 2152.6303 -39.3638 1129.0954 0.0000 23985.4276 4359.1327 47929.8802 298.2076 43570.7475 47980.6950 298.1925 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 6068.2398 6425.1829 3932.5637 2023.5344 -39.8992 1143.5054 0.0000 24000.5544 4365.1755 47918.8570 298.6210 43553.6815 47966.8807 299.7047 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: 727.91, 0.0135151/step Wall: 732.468, 0.0135981/step, 0.562812 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 6072.9803 6397.5789 3935.0984 2082.5096 -39.5451 1176.1477 0.0000 23964.6619 4309.6948 47899.1266 294.8256 43589.4317 47939.8101 298.4944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE domain-step1.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 6015.1070 6467.3254 3912.2964 2068.9904 -39.9802 1156.1915 0.0000 23970.2991 4305.0861 47855.3157 294.5103 43550.2296 47900.4473 299.0442 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 6066.6741 6402.1598 3954.5645 2096.9343 -39.9504 1122.0238 0.0000 23926.9413 4263.7630 47793.1104 291.6834 43529.3474 47846.1503 296.6236 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 6064.3646 6370.5815 3903.4947 2067.0895 -40.1296 1149.2498 0.0000 23960.5671 4389.9687 47865.1863 300.3171 43475.2176 47914.4379 296.5764 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 6026.1095 6415.1263 3933.3024 2020.4578 -40.0123 1192.2369 0.0000 23967.3878 4411.4167 47926.0252 301.7844 43514.6085 47968.2640 299.2435 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 6086.8771 6333.7424 3983.9225 2052.2513 -38.4026 1132.3403 0.0000 23994.6601 4414.9793 47960.3706 302.0281 43545.3913 48004.7350 299.5194 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 6051.9224 6425.8836 3933.8175 2023.7665 -38.9476 1147.9901 0.0000 23940.6157 4396.8631 47881.9112 300.7888 43485.0481 47931.2281 300.7985 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 5979.4565 6352.1180 3954.9572 2129.7803 -40.1838 1178.5360 0.0000 23960.9581 4385.6509 47901.2731 300.0217 43515.6223 47944.6326 299.3184 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 6109.9888 6403.3318 3972.5038 2083.6103 -40.4720 1093.5821 0.0000 23961.2819 4257.1351 47840.9617 291.2300 43583.8266 47892.7744 298.4296 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 5977.1979 6524.3950 3946.0674 1995.0801 -40.3787 1115.5091 0.0000 23953.3497 4337.8478 47809.0684 296.7515 43471.2206 47852.5088 298.7002 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: 741.187, 0.0132765/step Wall: 745.827, 0.0133592/step, 0.54921 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 6089.3540 6386.8538 3944.0124 2076.0969 -39.5952 1079.3319 0.0000 23947.6385 4326.8314 47810.5236 295.9979 43483.6923 47862.9290 296.4127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE domain-step1.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 6098.4742 6376.6602 3937.0934 2127.9799 -41.2710 1056.7164 0.0000 24020.5373 4280.2855 47856.4759 292.8137 43576.1904 47905.3347 296.5170 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 6153.9086 6405.8028 3914.2529 2039.0741 -41.1539 1028.5468 0.0000 24002.7945 4381.5400 47884.7659 299.7405 43503.2259 47937.7346 298.2254 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 6090.0424 6425.3512 3901.7724 2067.9920 -40.2193 1116.8041 0.0000 23951.3018 4442.2117 47955.2562 303.8911 43513.0446 48008.1396 301.2404 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 6059.9796 6453.4672 3960.5602 2058.2869 -40.5029 1149.6600 0.0000 23933.4641 4393.6786 47968.5937 300.5709 43574.9151 48017.8563 302.4851 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 6021.8949 6540.7627 3946.2589 2021.7695 -40.8166 1080.5704 0.0000 23980.6531 4406.8247 47957.9176 301.4702 43551.0929 48011.0432 302.5119 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 6118.7032 6492.3369 3859.0102 2005.4033 -41.2650 1142.6871 0.0000 23958.7801 4368.6399 47904.2957 298.8580 43535.6557 47954.4238 300.6369 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 6060.4826 6390.1676 3922.3724 2102.6797 -41.2128 1111.5547 0.0000 23968.0820 4335.4210 47849.5472 296.5855 43514.1262 47896.9413 298.8958 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 6053.8985 6332.3965 3940.1361 2081.1833 -40.8851 1140.3966 0.0000 24018.7040 4380.3831 47906.2131 299.6614 43525.8299 47955.6208 298.6151 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 5964.4700 6489.8237 3885.6408 2048.5978 -40.7938 1193.3520 0.0000 23962.3029 4385.7807 47889.1742 300.0306 43503.3935 47932.2800 298.6683 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: 754.462, 0.0132755/step Wall: 759.185, 0.013358/step, 0.545451 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 5990.9992 6476.1933 3904.1601 2108.2150 -40.0661 1156.6047 0.0000 23962.1245 4418.5563 47976.7871 302.2728 43558.2308 48023.0079 300.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE domain-step1.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 6051.4544 6369.8729 3957.4271 2081.0192 -40.3653 1124.2705 0.0000 23966.2239 4433.3890 47943.2917 303.2875 43509.9027 47993.3354 301.9902 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 6033.6192 6388.8424 3912.8822 2094.9626 -40.5663 1144.7072 0.0000 23955.0341 4498.5732 47988.0546 307.7467 43489.4814 48039.7816 300.6702 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 6053.8183 6477.5288 3900.4715 2069.7198 -41.1708 1143.2684 0.0000 23963.3496 4358.8198 47925.8055 298.1862 43566.9856 47979.5060 303.2467 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 6089.3078 6405.6754 3891.9699 2072.8849 -41.5851 1096.8009 0.0000 23967.9014 4387.6595 47870.6147 300.1591 43482.9552 47914.3072 301.3113 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 6002.4436 6438.1550 3920.7830 2017.7322 -40.5184 1230.4924 0.0000 23941.4491 4341.7299 47852.2668 297.0171 43510.5369 47899.9489 298.9263 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 6017.2068 6398.6074 3898.6310 2065.5554 -40.2131 1164.7090 0.0000 23962.4507 4322.0576 47789.0047 295.6713 43466.9471 47837.8967 296.0528 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 5961.9082 6485.7590 3872.1463 2062.7281 -39.2033 1157.7539 0.0000 23926.7942 4332.8346 47760.7209 296.4086 43427.8863 47799.1769 295.0691 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 5987.5272 6316.7888 3900.6393 2132.7566 -39.3296 1194.6693 0.0000 23960.2595 4339.9096 47793.2207 296.8926 43453.3111 47840.9219 295.4935 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 6028.4453 6435.9796 3909.8391 2070.2894 -39.7009 1148.2569 0.0000 23991.7918 4305.0891 47849.9902 294.5105 43544.9011 47895.6214 296.4906 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: 768.038, 0.013576/step Wall: 772.846, 0.013661/step, 0.55403 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 6056.3702 6356.4290 3939.4096 2015.9642 -40.6627 1207.0390 0.0000 23956.8300 4427.3582 47918.7376 302.8749 43491.3794 47964.6190 300.0432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE domain-step1.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 5997.2388 6460.6412 3930.7126 2078.5492 -40.8184 1142.3092 0.0000 23948.0687 4413.4262 47930.1276 301.9218 43516.7013 47980.3809 301.0651 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 6072.0177 6430.1004 3892.6593 2090.0722 -40.6828 1116.1629 0.0000 23993.5116 4383.7895 47937.6308 299.8944 43553.8413 47991.6947 300.4763 LDB: ============= START OF LOAD BALANCING ============== 777.057 LDB: ============== END OF LOAD BALANCING =============== 777.057 LDB: =============== DONE WITH MIGRATION ================ 777.057 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 6010.7455 6424.2339 3948.3448 2072.2243 -39.0927 1210.5978 0.0000 23974.3663 4341.2123 47942.6321 296.9817 43601.4199 47988.5262 301.0909 LDB: ============= START OF LOAD BALANCING ============== 778.407 LDB: ============== END OF LOAD BALANCING =============== 778.407 LDB: =============== DONE WITH MIGRATION ================ 778.407 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 6095.4869 6507.3593 3891.3814 2008.6678 -40.6305 1201.5268 0.0000 23918.0903 4324.8045 47906.6863 295.8592 43581.8818 47953.1569 300.3760 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 6066.9286 6505.3963 3903.6757 2006.5073 -41.1524 1127.7416 0.0000 23948.8014 4364.4325 47882.3310 298.5702 43517.8985 47935.9435 299.1826 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 6019.5168 6471.5801 3897.6397 2041.2359 -40.6699 1184.6184 0.0000 23919.3975 4335.7157 47829.0342 296.6057 43493.3184 47875.5861 298.6578 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 6052.4381 6421.4506 3901.5537 2026.9123 -40.4885 1144.3359 0.0000 23978.6304 4353.9748 47838.8074 297.8548 43484.8326 47888.3807 298.5334 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 6045.7825 6406.0154 3907.7810 2063.5259 -40.9217 1079.2464 0.0000 24009.7594 4421.0627 47892.2516 302.4443 43471.1888 47943.7241 297.1676 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 5996.1013 6399.8037 3908.3901 2058.5866 -40.5378 1166.7939 0.0000 24004.0447 4336.1139 47829.2964 296.6329 43493.1825 47876.5767 297.7248 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: 781.588, 0.0135501/step Wall: 786.481, 0.0136345/step, 0.549168 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 6052.7014 6272.1623 3950.5208 2117.2935 -40.8605 1229.7767 0.0000 24006.1902 4264.4634 47852.2479 291.7313 43587.7844 47893.3487 297.6926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE domain-step1.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 6025.2474 6410.0742 3900.0310 2085.1499 -39.9078 1149.2705 0.0000 23941.1492 4291.3101 47762.3245 293.5679 43471.0144 47807.9242 297.1788 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 6094.8018 6368.2078 3908.9420 2096.1087 -40.6850 1151.7630 0.0000 23959.2786 4300.4717 47838.8887 294.1946 43538.4169 47882.5676 296.2466 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 6014.0813 6427.9071 3898.4413 2020.3947 -40.4910 1162.6533 0.0000 24014.0571 4336.2003 47833.2440 296.6388 43497.0437 47878.5043 297.7484 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 5967.3978 6420.8235 3917.4054 2044.3274 -42.0983 1232.5218 0.0000 23983.2386 4347.1374 47870.7535 297.3870 43523.6161 47913.9475 298.2753 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 6080.1886 6374.0117 3898.0097 2080.9723 -41.4764 1119.8530 0.0000 23974.9920 4369.6440 47856.1949 298.9267 43486.5508 47905.3671 297.1789 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 6004.3636 6413.0553 3893.8944 2072.4679 -42.2957 1116.7931 0.0000 24004.8601 4363.0596 47826.1982 298.4763 43463.1387 47879.8590 297.4276 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 6066.4500 6405.5427 3942.8653 2002.8639 -41.5113 1117.9477 0.0000 23970.2448 4387.7804 47852.1836 300.1674 43464.4032 47897.5437 296.7312 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 6046.2711 6363.9971 3945.4984 2044.5426 -40.8896 1215.7239 0.0000 23977.4849 4323.7020 47876.3303 295.7838 43552.6283 47924.8244 299.1135 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 6045.6535 6390.1064 3872.8573 2079.1611 -40.4109 1145.6347 0.0000 24008.6622 4457.4207 47959.0850 304.9315 43501.6643 48008.2020 300.5805 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: 794.983, 0.0133943/step Wall: 799.958, 0.0134774/step, 0.539097 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 6073.1121 6417.8350 3927.7113 2087.7609 -41.2323 1107.4872 0.0000 24036.7958 4336.4372 47945.9072 296.6550 43609.4700 47999.1122 300.0185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE domain-step1.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 6136.5343 6424.1489 3899.3818 2038.9011 -39.3991 1112.9595 0.0000 23999.2577 4336.5884 47908.3726 296.6654 43571.7841 47961.7854 299.9614 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 6093.7814 6467.3876 3928.2687 2048.5342 -40.7358 1115.6186 0.0000 23957.2439 4302.6028 47872.7014 294.3404 43570.0985 47920.2125 299.8883 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 6057.5921 6506.3478 3931.9846 2012.3004 -40.6593 1122.4689 0.0000 23963.7158 4373.4230 47927.1734 299.1852 43553.7504 47968.0044 299.9965 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 6101.5894 6419.9709 3877.2155 2032.7838 -39.7729 1130.8944 0.0000 23959.2230 4402.1728 47884.0769 301.1520 43481.9041 47929.3687 301.0864 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 6040.6454 6450.2281 3945.8738 2026.9897 -39.0962 1112.9521 0.0000 23906.0932 4386.9333 47830.6194 300.1095 43443.6861 47884.4588 300.6915 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 6077.6078 6392.6548 3939.0053 2071.2502 -40.2078 1003.2333 0.0000 23922.8847 4463.6462 47830.0745 305.3574 43366.4283 47885.7778 298.7753 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 6054.5769 6307.9403 3937.4672 2062.4092 -40.8392 1136.2584 0.0000 23922.5795 4416.1542 47796.5466 302.1085 43380.3923 47850.0083 299.6212 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 6138.0763 6416.4804 3899.4887 2001.9675 -38.7084 1092.9099 0.0000 23941.7914 4398.8475 47850.8532 300.9245 43452.0057 47903.1663 298.9708 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 6104.9272 6303.2980 3911.8356 2115.2740 -39.8623 1051.4007 0.0000 23932.9547 4460.7789 47840.6069 305.1612 43379.8279 47897.5842 299.9442 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: 808.265, 0.013282/step Wall: 813.321, 0.0133627/step, 0.530795 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 5979.4053 6368.1911 3927.2329 2051.0353 -38.7566 1167.3583 0.0000 23963.2292 4405.3474 47823.0429 301.3692 43417.6954 47876.5032 300.3909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE domain-step1.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 6052.5875 6352.3687 3884.1901 2085.9264 -38.6792 1121.2471 0.0000 23986.7916 4390.5102 47834.9425 300.3542 43444.4323 47878.1222 299.0752 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 6139.5781 6471.2633 3909.5133 2090.4793 -39.3097 1073.8159 0.0000 23939.0169 4236.1081 47820.4651 289.7915 43584.3570 47871.0691 297.6912 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 6079.1065 6384.3799 3899.2428 2102.5018 -39.2578 1102.3621 0.0000 23994.2908 4342.8635 47865.4895 297.0947 43522.6260 47911.7553 300.0635 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 6048.0684 6463.4436 3866.0503 2020.0079 -37.4969 1090.6810 0.0000 24014.2156 4377.8828 47842.8528 299.4903 43464.9700 47891.6325 298.7952 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 6115.9551 6365.1333 3883.2651 2111.9124 -39.0315 1107.5430 0.0000 23985.3061 4325.1298 47855.2134 295.8815 43530.0836 47901.0284 298.9940 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 6052.3809 6389.0001 3874.7050 2043.8857 -38.6682 1148.4566 0.0000 23939.1347 4380.3916 47789.2864 299.6620 43408.8948 47835.3790 299.2562 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 6115.4323 6355.7398 3942.7203 2082.9680 -39.4710 1135.3980 0.0000 23964.7588 4342.0690 47899.6153 297.0403 43557.5463 47946.6128 298.1467 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 6081.5546 6422.2451 3928.0471 1985.1758 -37.0609 1206.6504 0.0000 23924.1679 4358.3830 47869.1631 298.1563 43510.7801 47919.3258 301.7405 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 6026.0640 6390.1872 3912.9828 2129.3736 -38.5132 1102.0502 0.0000 23915.2489 4324.3924 47761.7858 295.8311 43437.3935 47808.9619 297.4322 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: 821.499, 0.0132342/step Wall: 826.638, 0.0133169/step, 0.525279 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 6066.6042 6446.5672 3860.8371 2043.8886 -38.4381 1183.3708 0.0000 23912.6720 4287.9436 47763.4454 293.3376 43475.5018 47809.7037 296.5276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE domain-step1.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 6037.1875 6344.6684 3845.9833 2069.4156 -38.6318 1207.4138 0.0000 23915.1380 4407.8878 47789.0625 301.5430 43381.1747 47832.9346 298.8789 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 6108.2942 6427.1782 3883.2903 2057.6726 -39.1450 1123.4704 0.0000 23886.2160 4340.6669 47787.6435 296.9444 43446.9766 47829.5256 300.3358 LDB: ============= START OF LOAD BALANCING ============== 830.691 LDB: ============== END OF LOAD BALANCING =============== 830.692 LDB: =============== DONE WITH MIGRATION ================ 830.692 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 5987.3044 6423.6845 3903.5690 2070.5183 -40.5838 1115.7765 0.0000 23965.6748 4355.1566 47781.1002 297.9356 43425.9436 47826.7697 298.7687 LDB: ============= START OF LOAD BALANCING ============== 832.018 LDB: ============== END OF LOAD BALANCING =============== 832.018 LDB: =============== DONE WITH MIGRATION ================ 832.018 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 6053.2618 6315.0915 3893.5540 2085.4344 -39.2516 1109.6210 0.0000 23926.4131 4411.3893 47755.5135 301.7825 43344.1242 47805.3995 297.7862 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 6106.0222 6447.9561 3892.7513 2028.9911 -39.0739 1061.9805 0.0000 23949.3246 4377.5637 47825.5156 299.4685 43447.9519 47869.3126 299.1291 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 6030.0121 6531.0360 3854.8774 2005.6343 -40.7587 1144.5396 0.0000 23960.5841 4372.6006 47858.5253 299.1290 43485.9247 47902.6478 300.7077 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 5897.5927 6430.7821 3881.0281 2047.2517 -41.6587 1265.4528 0.0000 23919.5002 4413.2009 47813.1498 301.9064 43399.9489 47856.6259 301.9991 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 6098.7762 6486.0680 3905.9200 2027.1100 -41.4464 1118.9766 0.0000 23912.1024 4363.9211 47871.4280 298.5352 43507.5068 47917.1666 300.7617 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 6083.1161 6454.1892 3901.1128 2070.0032 -40.0509 1048.2268 0.0000 23920.6016 4407.1224 47844.3212 301.4906 43437.1988 47891.2373 301.3867 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: 834.779, 0.0132805/step Wall: 840.001, 0.013363/step, 0.523385 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 6190.6365 6389.0891 3865.8124 2107.7958 -40.5898 1034.1682 0.0000 23925.5232 4351.3897 47823.8250 297.6779 43472.4353 47871.3506 300.3266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE domain-step1.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 6023.2436 6363.6316 3945.2947 2052.3648 -38.6042 1182.9146 0.0000 23938.7950 4344.7108 47812.3509 297.2210 43467.6401 47856.3320 300.8422 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 5951.2108 6468.5822 3878.1746 2071.7386 -38.5099 1235.6457 0.0000 23912.4133 4383.5952 47862.8504 299.8811 43479.2552 47906.4216 300.4843 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 6031.2694 6399.2622 3913.6210 2088.4811 -40.1809 1043.7381 0.0000 23968.7707 4366.0472 47771.0088 298.6807 43404.9616 47819.9883 300.2665 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 6046.4212 6404.7991 3909.1668 2036.5941 -40.8503 1097.6281 0.0000 23970.9973 4368.7183 47793.4746 298.8634 43424.7563 47847.0727 297.6431 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 6021.3210 6390.2125 3909.0199 2045.0945 -42.0266 1114.0913 0.0000 24008.1223 4383.3969 47829.2319 299.8675 43445.8350 47876.7023 298.4430 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 6007.1785 6302.3873 3917.2414 2112.5514 -39.8147 1115.1254 0.0000 23975.9480 4386.9534 47777.5707 300.1108 43390.6173 47828.2651 300.2074 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 5988.3002 6388.6328 3899.0816 2066.3105 -41.5683 1089.4860 0.0000 23947.6082 4472.7440 47810.5951 305.9798 43337.8511 47860.3546 298.1894 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 6054.1707 6461.6285 3869.9835 2052.0372 -41.7164 1125.2965 0.0000 23911.3329 4377.0587 47809.7917 299.4340 43432.7330 47863.4916 301.7303 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 6036.8525 6341.5241 3854.0059 2119.6579 -40.5331 1154.7200 0.0000 23942.5471 4340.3466 47749.1211 296.9225 43408.7745 47792.8054 299.1212 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: 848.149, 0.0133694/step Wall: 853.456, 0.013455/step, 0.523248 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 6073.7822 6365.3313 3908.1548 2056.8259 -42.2375 1069.8449 0.0000 23944.9033 4360.3961 47737.0011 298.2941 43376.6050 47786.3162 296.7492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE domain-step1.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 6092.2713 6453.3554 3854.4979 2047.6575 -41.8305 1036.2588 0.0000 23960.9953 4307.5255 47710.7312 294.6772 43403.2057 47760.1484 297.2188 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 6011.9118 6319.1230 3868.2116 2050.5817 -40.0697 1183.0531 0.0000 23977.3369 4407.0978 47777.2462 301.4889 43370.1484 47819.6816 297.0611 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 6029.8256 6369.2071 3922.9840 2088.3171 -41.0081 1103.0551 0.0000 24000.7369 4328.6528 47801.7705 296.1225 43473.1177 47851.9396 298.2764 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 5975.2101 6385.3718 3902.7790 2065.4519 -41.8017 1158.5106 0.0000 23929.9617 4394.7938 47770.2771 300.6472 43375.4833 47816.9782 298.3073 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 6099.6075 6405.8651 3852.0023 2065.0886 -40.7289 1106.8666 0.0000 23939.2979 4301.8444 47729.8436 294.2886 43427.9992 47775.0732 297.5679 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 6024.7915 6351.9014 3847.1941 2151.0492 -42.1692 1125.4719 0.0000 23959.2701 4347.3146 47764.8234 297.3992 43417.5089 47807.4721 297.3320 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 6074.2173 6291.0888 3851.0486 2146.1372 -39.4118 1120.6816 0.0000 23953.9868 4341.7021 47739.4507 297.0152 43397.7486 47786.0233 297.0860 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 6027.0208 6278.1700 3905.3418 2100.0316 -40.7105 1147.3174 0.0000 23951.6555 4384.7410 47753.5678 299.9595 43368.8267 47794.6854 297.1111 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 6099.8541 6359.5138 3866.0973 2143.1110 -39.5750 1099.2605 0.0000 23915.4612 4250.3535 47694.0764 290.7661 43443.7229 47745.7547 296.8850 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: 861.654, 0.0135052/step Wall: 867.047, 0.0135912/step, 0.524772 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 6044.0230 6352.9326 3860.8272 2052.0715 -40.1516 1169.4955 0.0000 23939.3587 4366.5775 47745.1345 298.7169 43378.5570 47788.7646 296.3509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE domain-step1.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 6012.7771 6442.3352 3868.4717 2035.0008 -40.4251 1189.5790 0.0000 23960.0126 4352.3277 47820.0791 297.7421 43467.7514 47867.3545 299.6551 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 6024.4288 6502.0216 3913.6822 2049.3139 -40.0767 1129.9189 0.0000 23890.1089 4299.5955 47768.9930 294.1347 43469.3975 47820.9223 298.4151 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 6027.5132 6309.6125 3879.1391 2097.0406 -40.0793 1113.9807 0.0000 23930.8494 4400.3757 47718.4320 301.0291 43318.0563 47762.9190 296.9929 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 6038.8015 6411.3671 3892.8740 2083.2702 -41.3020 1155.1674 0.0000 23899.2323 4308.6957 47748.1062 294.7572 43439.4105 47788.6255 296.8240 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 6056.8364 6384.9555 3887.2444 2092.7903 -40.8876 1130.2554 0.0000 23909.6848 4298.1170 47718.9961 294.0336 43420.8791 47764.8696 298.1410 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 6111.7650 6356.4466 3901.0982 2074.9579 -39.6837 1096.5798 0.0000 23939.8807 4347.8551 47788.8995 297.4361 43441.0444 47833.9075 296.4392 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 6012.9163 6309.6573 3859.3315 2099.2646 -39.6974 1138.1397 0.0000 23948.6401 4437.0221 47765.2741 303.5360 43328.2520 47816.4278 297.5283 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 6063.4861 6381.1764 3914.5356 2035.1620 -41.1110 1110.3932 0.0000 23912.2573 4392.9401 47768.8397 300.5204 43375.8996 47821.4940 299.2476 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 6089.6435 6301.9061 3908.1021 2098.4842 -39.3808 1131.3418 0.0000 23913.8596 4395.2791 47799.2356 300.6804 43403.9565 47847.3004 298.6227 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: 875.137, 0.0134828/step Wall: 880.615, 0.013568/step, 0.520108 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 6191.4834 6410.2003 3845.9703 1997.2286 -41.4755 1113.4028 0.0000 23926.8611 4352.9012 47796.5722 297.7813 43443.6710 47846.2650 299.0175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE domain-step1.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 6079.1274 6470.9383 3838.8569 2055.6832 -39.3576 1073.8779 0.0000 23946.7516 4394.0702 47819.9479 300.5977 43425.8777 47866.4564 298.6049 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 6123.0585 6369.3615 3912.0180 2075.8587 -39.9010 1083.1929 0.0000 23962.9295 4427.1463 47913.6644 302.8604 43486.5181 47961.2094 301.2537 LDB: ============= START OF LOAD BALANCING ============== 884.771 LDB: ============== END OF LOAD BALANCING =============== 884.771 LDB: =============== DONE WITH MIGRATION ================ 884.771 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 6029.6620 6396.8632 3883.7682 2098.3826 -40.8891 1156.0877 0.0000 23929.3384 4436.9266 47890.1397 303.5295 43453.2131 47931.1276 303.5178 LDB: ============= START OF LOAD BALANCING ============== 886.117 LDB: ============== END OF LOAD BALANCING =============== 886.118 LDB: =============== DONE WITH MIGRATION ================ 886.118 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 6078.8581 6369.0730 3911.8375 2074.8657 -40.0436 1134.6701 0.0000 23934.9837 4400.8136 47865.0582 301.0590 43464.2446 47915.5120 302.1542 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 6036.0965 6404.4012 3869.6314 2100.4848 -41.3553 1152.1529 0.0000 23937.5313 4464.5603 47923.5031 305.4199 43458.9428 47974.6378 302.3012 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 6094.6786 6421.4994 3911.6189 2044.1831 -41.0775 1100.1474 0.0000 23938.9727 4454.9007 47924.9233 304.7591 43470.0226 47971.4569 303.4806 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 6046.5457 6444.8756 3878.9899 2100.1117 -39.5062 1143.2260 0.0000 23926.3693 4447.5052 47948.1172 304.2532 43500.6120 47993.6230 304.7676 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 6072.2664 6417.2846 3951.5317 2044.5319 -39.5745 1031.4121 0.0000 23958.6805 4459.8025 47895.9353 305.0944 43436.1328 47942.2310 304.2188 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 6166.0399 6343.6741 3944.5987 2076.8840 -39.0340 1096.1039 0.0000 23938.9702 4444.8706 47972.1074 304.0730 43527.2368 48019.9735 302.9533 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: 888.663, 0.0135262/step Wall: 894.227, 0.013612/step, 0.518011 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 6009.5460 6415.8534 3929.3873 2111.6678 -38.5378 1187.9555 0.0000 23933.5605 4400.2247 47949.6575 301.0187 43549.4327 47998.7728 305.2033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE domain-step1.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 5931.0018 6396.3268 3915.2034 2094.6919 -38.9992 1170.2020 0.0000 23938.6140 4482.9844 47890.0252 306.6803 43407.0407 47936.2805 303.0666 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 6111.3353 6289.4193 3914.0867 2119.4286 -40.3181 1105.2401 0.0000 23933.6214 4428.9891 47861.8025 302.9865 43432.8134 47909.2413 302.5528 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 6068.6730 6435.1037 3854.3695 2047.9012 -40.8780 1130.1052 0.0000 23940.5947 4400.6722 47836.5415 301.0493 43435.8694 47885.3141 299.8779 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 6102.1127 6386.3504 3920.1461 2025.4796 -39.5776 1072.3843 0.0000 23938.4919 4395.3843 47800.7717 300.6876 43405.3874 47848.2697 300.0455 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 6184.9505 6427.9799 3891.3587 2018.8503 -39.4880 1036.6790 0.0000 23946.1614 4383.9591 47850.4508 299.9060 43466.4917 47897.6668 299.3217 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 6066.4091 6377.1703 3923.9966 2135.8975 -40.0446 1079.2267 0.0000 23883.0697 4394.3840 47820.1094 300.6192 43425.7253 47876.9997 299.6858 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 6128.0051 6336.8643 3905.4547 2069.4078 -41.0553 1085.8111 0.0000 23912.9763 4367.4607 47764.9248 298.7774 43397.4641 47806.7094 298.0970 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 6051.1998 6302.3084 3925.9533 2118.4950 -40.6147 1161.7669 0.0000 23930.4292 4404.2306 47853.7686 301.2928 43449.5380 47903.3750 298.9368 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 6025.9967 6476.3945 3883.5718 2130.5651 -39.5659 1118.9020 0.0000 23967.6612 4319.1871 47882.7125 295.4750 43563.5254 47923.0928 300.1608 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: 902.158, 0.0134953/step Wall: 907.805, 0.0135773/step, 0.512922 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 6101.1961 6477.2592 3897.7633 2067.5068 -41.8424 1029.5414 0.0000 23962.6928 4369.3711 47863.4882 298.9080 43494.1171 47916.1126 300.2884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE domain-step1.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 6132.1768 6299.9920 3866.1261 2139.0309 -39.0122 1117.9182 0.0000 23910.1747 4411.5159 47837.9224 301.7912 43426.4065 47894.6318 302.0695 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 6089.0382 6365.9086 3905.2122 2091.1721 -39.5505 1123.8225 0.0000 23945.1644 4430.6988 47911.4663 303.1035 43480.7675 47960.4180 301.1940 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 6090.3295 6404.8770 3904.1840 2062.6502 -40.0676 1047.0775 0.0000 23969.6847 4426.8655 47865.6007 302.8412 43438.7353 47918.7116 301.3099 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 6011.3592 6448.2046 3874.6012 2090.4560 -39.6673 1136.9461 0.0000 23920.0850 4376.8315 47818.8164 299.4184 43441.9849 47866.7611 299.2193 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 6165.5057 6491.2756 3903.7140 2024.9659 -40.0068 1053.4012 0.0000 23914.1917 4386.4196 47899.4670 300.0743 43513.0474 47947.9722 300.7374 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 6093.0404 6314.5079 3894.5652 2107.3874 -39.1475 1138.8549 0.0000 23946.1997 4363.4368 47818.8448 298.5021 43455.4080 47868.7737 300.4764 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 6085.9386 6326.8256 3870.8297 2108.8981 -40.1019 1126.5228 0.0000 23978.9035 4382.8286 47840.6451 299.8287 43457.8165 47891.7666 300.4954 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 6177.6792 6261.2440 3925.0305 2075.0184 -40.8441 1103.8828 0.0000 23954.1744 4429.7650 47885.9502 303.0396 43456.1852 47927.9349 301.2029 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 6105.3006 6396.6880 3896.5620 2076.3290 -39.7871 1030.8680 0.0000 23938.8731 4486.3714 47891.2050 306.9120 43404.8336 47947.7017 303.7068 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: 915.65, 0.0134913/step Wall: 921.382, 0.013577/step, 0.509136 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 6129.3961 6396.7209 3891.6984 2048.8853 -41.1505 1044.0662 0.0000 23910.4588 4419.8078 47799.8829 302.3584 43380.0751 47854.9993 301.0325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE domain-step1.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 6085.7040 6354.3704 3931.6480 2052.0670 -41.3944 1091.8451 0.0000 23946.5527 4347.8222 47768.6150 297.4339 43420.7928 47816.9526 298.5128 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 6064.4240 6294.9528 3920.8660 2029.7223 -41.1715 1137.0850 0.0000 23929.2245 4299.3167 47634.4197 294.1156 43335.1030 47687.0143 294.4491 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 6022.0106 6377.0421 3894.5345 2055.3721 -41.4219 1042.8430 0.0000 23960.2995 4357.9998 47668.6797 298.1301 43310.6799 47717.9119 295.2019 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 6108.8797 6414.7136 3845.3812 2041.9940 -42.3059 1098.5863 0.0000 23957.3533 4267.1721 47691.7742 291.9166 43424.6021 47736.0463 296.5534 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 6120.6283 6350.1683 3911.2977 2035.0115 -40.6636 1072.4348 0.0000 23979.3585 4315.2505 47743.4861 295.2057 43428.2356 47786.1153 296.5298 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 6079.1441 6323.2969 3905.7356 2099.0302 -40.7327 1135.9760 0.0000 23932.0660 4323.2549 47757.7709 295.7532 43434.5160 47799.9281 297.3352 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 6152.7729 6418.4100 3894.4186 2040.2368 -40.6744 1017.3971 0.0000 23902.9092 4363.0763 47748.5465 298.4774 43385.4702 47804.7180 296.9424 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 6058.2167 6382.4617 3879.5075 2063.1195 -41.7533 1120.5670 0.0000 23912.4603 4363.8033 47738.3829 298.5271 43374.5796 47788.7445 297.6034 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 6072.5056 6378.8862 3855.1213 2113.4693 -40.3853 1123.0833 0.0000 23910.7806 4401.0507 47814.5118 301.0752 43413.4611 47859.0171 299.3599 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: 929.114, 0.0134647/step Wall: 934.933, 0.0135517/step, 0.504426 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 6109.6390 6425.6233 3860.3673 2042.8772 -39.8619 1088.8563 0.0000 23926.4132 4401.0119 47814.9264 301.0726 43413.9146 47855.8528 299.9414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE domain-step1.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 6155.5883 6449.5354 3867.9727 2029.6080 -40.2911 1031.2453 0.0000 23918.8705 4340.6539 47753.1829 296.9435 43412.5291 47808.7510 299.2849 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 6193.4740 6424.2741 3864.3329 2040.7651 -40.4163 1030.3797 0.0000 23926.9936 4350.5759 47790.3789 297.6223 43439.8030 47839.4418 299.8675 LDB: ============= START OF LOAD BALANCING ============== 939.062 LDB: ============== END OF LOAD BALANCING =============== 939.063 LDB: =============== DONE WITH MIGRATION ================ 939.063 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 6082.6270 6334.0677 3859.4761 2065.2934 -38.9510 1125.9006 0.0000 23945.7689 4389.7390 47763.9217 300.3014 43374.1827 47805.5635 297.5889 LDB: ============= START OF LOAD BALANCING ============== 940.389 LDB: ============== END OF LOAD BALANCING =============== 940.389 LDB: =============== DONE WITH MIGRATION ================ 940.389 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 6070.2012 6354.2080 3900.2910 2035.9854 -38.1360 1124.6030 0.0000 23937.6115 4342.1041 47726.8681 297.0427 43384.7640 47769.6128 297.5711 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 6029.4686 6471.3022 3845.2611 2046.8527 -39.7110 1184.5674 0.0000 23885.7504 4318.5303 47742.0216 295.4300 43423.4914 47783.2072 297.7169 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 6176.6311 6381.1758 3860.6110 2074.3500 -39.5272 1103.2573 0.0000 23881.0417 4326.1158 47763.6555 295.9490 43437.5397 47812.2436 298.0540 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 6077.2458 6392.7459 3837.5926 2066.1132 -40.6745 1138.8921 0.0000 23910.6850 4302.2207 47684.8209 294.3143 43382.6002 47729.8738 297.6327 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 6073.7351 6404.9967 3874.4586 2035.1744 -42.2688 1101.9461 0.0000 23919.5639 4344.3745 47711.9805 297.1980 43367.6060 47760.1485 295.4774 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 6065.5541 6373.1857 3919.0583 2069.8841 -41.5391 1064.8725 0.0000 23941.3772 4291.1515 47683.5441 293.5570 43392.3926 47736.1317 297.0334 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: 942.321, 0.0132071/step Wall: 948.225, 0.0132922/step, 0.491073 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 6093.0153 6310.3490 3874.2098 2066.7593 -41.1741 1155.8779 0.0000 23880.5604 4296.2166 47635.8141 293.9036 43339.5976 47683.8201 295.8889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE domain-step1.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 5956.8330 6362.7891 3909.9353 2088.1514 -40.8194 1104.7736 0.0000 23899.0727 4341.8693 47622.6050 297.0267 43280.7357 47670.3646 293.6886 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 6098.3723 6401.0837 3902.4110 2051.4779 -41.1995 1084.5183 0.0000 23905.9468 4287.9677 47690.5783 293.3392 43402.6106 47734.7140 294.6886 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 6151.2603 6373.3082 3888.3692 2073.6583 -40.6465 1053.7432 0.0000 23888.1800 4224.0840 47611.9568 288.9690 43387.8727 47649.9979 293.6628 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 6069.8365 6360.4070 3900.9750 2045.0818 -42.2720 1068.6496 0.0000 23888.2315 4360.2517 47651.1609 298.2842 43290.9092 47700.8762 295.3155 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 6126.1391 6465.2128 3871.1450 2047.9026 -42.2377 1034.4844 0.0000 23891.3934 4270.6270 47664.6666 292.1530 43394.0397 47715.6210 296.7414 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 6031.1811 6484.5464 3879.4720 2056.4184 -40.4774 1032.7077 0.0000 23925.3846 4371.5101 47740.7429 299.0544 43369.2328 47790.7943 296.1518 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 6138.7815 6404.5475 3856.1733 2057.5652 -40.2959 1051.9359 0.0000 23896.9329 4380.1091 47745.7495 299.6426 43365.6404 47792.4362 297.3995 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 6110.6541 6333.5465 3926.1482 2079.7666 -40.9585 1122.5154 0.0000 23858.3839 4341.1039 47731.1600 296.9743 43390.0561 47779.4006 298.5562 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 6108.8874 6396.5160 3932.1992 2062.6681 -39.8085 1117.3470 0.0000 23885.1717 4291.8330 47754.8140 293.6037 43462.9810 47793.0323 297.6380 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: 955.614, 0.0132929/step Wall: 961.609, 0.0133836/step, 0.490733 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 6071.1784 6316.9405 3924.6756 2100.8188 -39.6847 1075.8745 0.0000 23885.6850 4430.6181 47766.1062 303.0979 43335.4881 47815.9194 299.1138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE domain-step1.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 6097.9764 6321.2919 3894.3394 2100.8911 -40.7455 1025.9397 0.0000 23920.6289 4407.9572 47728.2791 301.5477 43320.3219 47783.9800 298.1728 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 6065.4679 6420.6913 3888.9863 2082.5959 -41.3162 1042.0622 0.0000 23929.6105 4406.6985 47794.7963 301.4616 43388.0978 47847.3849 298.0948 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 6087.4569 6430.8641 3897.5314 2027.8997 -41.9518 1098.8312 0.0000 23903.4759 4352.9817 47757.0891 297.7868 43404.1075 47804.1293 298.5692 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 6007.0898 6347.6056 3894.8726 2135.6923 -42.2476 1198.7215 0.0000 23935.9229 4316.4769 47794.1339 295.2896 43477.6570 47839.2892 298.5350 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 6171.4679 6478.2060 3897.9737 2105.2820 -43.3798 1015.7956 0.0000 23927.5479 4301.8369 47854.7303 294.2880 43552.8934 47898.4781 300.1776 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 6112.4655 6382.6022 3911.3826 2021.5185 -42.3419 1114.6929 0.0000 23944.4546 4366.6107 47811.3852 298.7192 43444.7745 47855.9862 300.8718 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 6080.7397 6347.1124 3889.9617 2069.9607 -41.3313 1149.0906 0.0000 23919.5588 4310.6374 47725.7300 294.8901 43415.0926 47773.2792 299.6138 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 6063.0216 6373.2090 3875.7747 2033.4699 -40.4843 1087.1407 0.0000 23957.0014 4381.2628 47730.3959 299.7216 43349.1330 47780.4118 298.2744 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 6114.7257 6323.2910 3879.8563 2079.7153 -41.0549 1108.1081 0.0000 23939.3031 4295.6147 47699.5593 293.8624 43403.9446 47748.0632 297.0969 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: 969.003, 0.0133884/step Wall: 975.087, 0.0134779/step, 0.490445 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 6043.9998 6463.2151 3887.6267 2070.9394 -41.3573 1085.4057 0.0000 23904.2089 4345.6646 47759.7027 297.2863 43414.0382 47807.2818 298.4525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE domain-step1.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 6107.4856 6411.5657 3900.6027 2009.0229 -40.7161 1097.3821 0.0000 23913.7972 4353.3317 47752.4719 297.8108 43399.1402 47798.4685 299.4346 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 6033.4961 6484.6152 3870.9184 2014.1988 -41.1936 1127.2955 0.0000 23891.2489 4362.0754 47742.6549 298.4089 43380.5794 47790.4460 297.1612 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 5978.3178 6484.1189 3847.9692 2042.0590 -39.5940 1128.8948 0.0000 23877.9425 4427.5890 47747.2972 302.8907 43319.7082 47794.2250 299.7603 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 6038.1632 6464.6937 3932.0037 2019.7981 -39.6165 1090.4701 0.0000 23906.0909 4307.1945 47718.7978 294.6546 43411.6032 47763.5592 298.7973 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 6087.9347 6388.7774 3895.2621 2046.8410 -40.8044 1072.6894 0.0000 23890.2811 4421.7126 47762.6938 302.4887 43340.9812 47811.2646 298.5140 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 6003.3314 6473.5766 3876.0847 2050.1943 -40.7677 1140.8208 0.0000 23909.0764 4356.7363 47769.0528 298.0437 43412.3165 47818.6347 300.3057 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 6049.6893 6397.8332 3899.1027 2103.2333 -41.5887 1097.4320 0.0000 23899.0811 4375.4214 47780.2042 299.3219 43404.7828 47826.2037 299.3880 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 6134.0542 6422.2817 3889.0337 2041.5078 -40.2929 1037.8641 0.0000 23907.7497 4351.1999 47743.3982 297.6650 43392.1983 47800.0263 297.2545 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 6072.4697 6421.2029 3921.2778 2057.9063 -41.0069 1081.6933 0.0000 23882.4475 4362.3870 47758.3777 298.4303 43395.9907 47804.1904 298.4614 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: 982.322, 0.0133199/step Wall: 988.496, 0.0134086/step, 0.484198 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 6195.6606 6382.1392 3905.3917 2059.0879 -41.3696 1030.1558 0.0000 23934.0427 4284.0698 47749.1781 293.0726 43465.1082 47785.9830 297.8650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE domain-step1.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 6079.0812 6509.2238 3874.4694 2017.5816 -40.5433 1098.1906 0.0000 23898.6922 4361.0332 47797.7287 298.3377 43436.6954 47845.4874 299.6172 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 6001.1310 6449.5673 3897.2981 2039.2397 -41.1298 1159.7087 0.0000 23852.9463 4447.7474 47806.5087 304.2698 43358.7613 47852.9506 300.6182 LDB: ============= START OF LOAD BALANCING ============== 992.56 LDB: ============== END OF LOAD BALANCING =============== 992.56 LDB: =============== DONE WITH MIGRATION ================ 992.56 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 6079.4208 6436.5426 3882.1659 2070.6896 -41.2692 1113.7076 0.0000 23876.8773 4423.4148 47841.5495 302.6052 43418.1346 47893.5272 301.5574 LDB: ============= START OF LOAD BALANCING ============== 993.888 LDB: ============== END OF LOAD BALANCING =============== 993.888 LDB: =============== DONE WITH MIGRATION ================ 993.888 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 6132.2197 6440.5713 3873.4613 2120.9061 -41.0094 1068.3682 0.0000 23886.8082 4326.3791 47807.7045 295.9670 43481.3253 47859.8384 301.1325 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 6072.8593 6412.2704 3836.6039 2084.8358 -39.9673 1098.8199 0.0000 23952.6461 4405.6174 47823.6854 301.3876 43418.0680 47872.2658 300.2486 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 6114.1931 6463.9940 3827.9084 2087.8633 -39.6631 1064.9581 0.0000 23949.4357 4359.6016 47828.2910 298.2397 43468.6894 47878.0965 300.0317 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 6096.8713 6408.8559 3885.9458 2119.2357 -40.0676 1045.9391 0.0000 23930.3891 4372.5660 47819.7352 299.1266 43447.1693 47868.0036 299.5682 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 6069.2995 6495.0840 3901.3671 2004.2730 -38.7436 1037.8382 0.0000 23867.2265 4435.5795 47771.9244 303.4374 43336.3449 47826.5974 299.3048 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 6041.2639 6441.1169 3878.3605 2112.6139 -40.6435 1062.7180 0.0000 23857.8711 4373.1811 47726.4820 299.1687 43353.3009 47776.2735 297.8304 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: 995.544, 0.0132213/step Wall: 1001.8, 0.0133094/step, 0.476921 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 6027.8457 6425.1490 3909.2015 2040.1507 -41.5665 1189.9956 0.0000 23868.6145 4335.3622 47754.7527 296.5815 43419.3905 47803.1960 297.2480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE domain-step1.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 6122.8006 6494.6337 3887.6659 1990.5404 -39.8091 1085.7720 0.0000 23890.2801 4302.7922 47734.6759 294.3534 43431.8837 47783.1273 297.8059 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 6054.1410 6368.3571 3867.7654 2069.1050 -40.5748 1184.0205 0.0000 23879.4842 4339.2802 47721.5787 296.8495 43382.2985 47771.0256 297.9480 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 6065.7550 6420.1073 3900.9651 2106.8326 -40.1856 1085.1542 0.0000 23874.9742 4307.5643 47721.1672 294.6798 43413.6029 47774.9169 297.6528 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 6034.0719 6512.8732 3870.2672 2023.7637 -41.4075 1095.7170 0.0000 23900.8566 4387.9423 47784.0843 300.1785 43396.1420 47831.4121 298.3462 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 6132.1118 6443.5283 3863.3949 2051.5577 -41.7894 1119.8044 0.0000 23906.6870 4421.1666 47896.4613 302.4514 43475.2947 47940.3266 301.8236 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 6164.6193 6530.9813 3863.1025 2008.1027 -40.8963 1100.9688 0.0000 23915.5166 4340.2445 47882.6393 296.9155 43542.3948 47926.0525 302.7309 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 6054.6820 6431.2331 3873.7433 2049.0839 -40.5839 1143.3021 0.0000 23919.2420 4435.5621 47866.2646 303.4362 43430.7025 47915.1976 302.5943 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 6127.7460 6368.2538 3911.7546 2069.4308 -40.0418 1136.8227 0.0000 23872.8673 4409.7064 47856.5398 301.6674 43446.8335 47903.1493 301.3263 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 6158.8222 6495.7804 3861.2696 2050.9898 -40.8405 1073.4270 0.0000 23865.5303 4391.9401 47856.9188 300.4520 43464.9787 47905.8264 301.0396 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: 1008.78, 0.0132394/step Wall: 1015.13, 0.0133273/step, 0.473861 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 6117.8400 6403.3390 3870.4047 2075.5757 -40.1999 1172.5941 0.0000 23877.6511 4359.8910 47837.0958 298.2595 43477.2047 47886.6181 299.8008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE domain-step1.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 6126.6065 6460.8133 3846.3457 2026.3973 -40.7774 1128.0184 0.0000 23910.7148 4340.8152 47798.9336 296.9545 43458.1184 47844.2991 299.7977 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 6063.9491 6416.7518 3878.2396 2038.3642 -41.1131 1138.5588 0.0000 23916.7882 4424.0451 47835.5837 302.6483 43411.5386 47885.5600 301.0925 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 6088.6838 6365.8635 3878.6594 2065.3808 -40.8438 1066.8749 0.0000 23929.3536 4376.3110 47730.2832 299.3828 43353.9722 47776.9720 298.4808 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 6116.0292 6429.4335 3864.3230 2038.9236 -42.1043 1103.9400 0.0000 23894.8337 4299.6296 47705.0082 294.1370 43405.3785 47751.6571 297.4536 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 6014.5547 6463.8603 3862.9610 2090.3645 -41.3842 1141.9409 0.0000 23873.9919 4302.8555 47709.1446 294.3577 43406.2892 47760.9292 297.7680 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 6028.8724 6276.3574 3864.2650 2068.8406 -39.8131 1127.7473 0.0000 23925.2765 4444.9637 47696.5098 304.0793 43251.5462 47750.9539 297.8486 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 6051.0037 6373.4894 3886.4678 2080.0499 -40.0923 1132.0351 0.0000 23890.7230 4304.0150 47677.6916 294.4370 43373.6766 47720.5135 296.6568 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 6013.6867 6424.7672 3902.5475 2116.3892 -40.2494 1081.0081 0.0000 23945.4233 4281.7957 47725.3685 292.9170 43443.5727 47770.5637 296.2817 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 6035.9270 6350.2792 3903.5140 2051.3327 -41.2628 1177.9791 0.0000 23942.8238 4283.1171 47703.7100 293.0074 43420.5930 47746.4931 297.6583 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: 1022.15, 0.0133685/step Wall: 1028.59, 0.0134561/step, 0.474703 hours remaining, 84.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 6103.5905 6357.7533 3903.1314 2020.7151 -40.7970 1078.3979 0.0000 23915.2964 4371.3836 47709.4712 299.0457 43338.0876 47760.4258 296.2720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE domain-step1.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 6134.3642 6281.4467 3884.9182 2088.8777 -40.5886 1126.7088 0.0000 23908.8884 4338.0508 47722.6662 296.7654 43384.6154 47771.6140 299.0063 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 6125.7176 6296.6753 3884.3491 2113.1721 -40.3956 1086.7812 0.0000 23864.8867 4343.1391 47674.3254 297.1135 43331.1863 47720.2380 297.7271 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 6079.0948 6372.2397 3910.0362 2078.5700 -39.6398 1089.3983 0.0000 23889.3909 4285.9221 47665.0122 293.1993 43379.0901 47714.7914 294.3143 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 6086.4938 6341.3850 3902.7352 2035.3928 -38.7235 1098.8504 0.0000 23919.4307 4283.5675 47629.1319 293.0382 43345.5644 47674.8051 294.5106 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 6130.4642 6347.3982 3892.3521 2082.4275 -39.2947 1103.0834 0.0000 23920.0902 4281.8397 47718.3606 292.9200 43436.5209 47767.2425 294.6243 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 6150.8864 6313.1685 3871.0008 2056.6474 -40.3231 1129.6871 0.0000 23899.4404 4314.4293 47694.9368 295.1495 43380.5076 47743.9906 296.7794 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 6110.9491 6386.5234 3880.4537 2053.2880 -40.3045 1110.3582 0.0000 23895.9079 4275.5313 47672.7071 292.4885 43397.1758 47724.7330 295.9860 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 6131.4921 6345.6450 3865.4183 2062.1654 -39.6583 1101.4542 0.0000 23896.8072 4308.2420 47671.5657 294.7262 43363.3238 47722.7917 296.1858 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 6023.8089 6340.8173 3856.6526 2093.8754 -40.6675 1115.7814 0.0000 23921.7496 4415.6125 47727.6303 302.0714 43312.0178 47776.7946 295.6909 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: 1035.51, 0.0133567/step Wall: 1042.03, 0.0134456/step, 0.470595 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 6081.4674 6417.5040 3847.3282 2007.2872 -40.0522 1121.5335 0.0000 23939.3316 4372.7978 47747.1976 299.1425 43374.3998 47794.2562 297.3098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE domain-step1.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 6091.3249 6376.5843 3914.0027 2135.7839 -40.9452 1014.2735 0.0000 23917.6530 4390.9331 47799.6102 300.3831 43408.6771 47850.0711 299.4211 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 6083.2891 6479.3681 3868.4926 2052.3754 -39.9516 1082.9273 0.0000 23923.3712 4302.3487 47752.2208 294.3231 43449.8721 47794.1312 300.2556 LDB: ============= START OF LOAD BALANCING ============== 1046.12 LDB: ============== END OF LOAD BALANCING =============== 1046.12 LDB: =============== DONE WITH MIGRATION ================ 1046.12 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 6091.9982 6337.6189 3906.2480 2052.1660 -39.5236 1123.4849 0.0000 23934.6223 4357.1288 47763.7434 298.0705 43406.6146 47809.2877 299.7247 LDB: ============= START OF LOAD BALANCING ============== 1047.46 LDB: ============== END OF LOAD BALANCING =============== 1047.46 LDB: =============== DONE WITH MIGRATION ================ 1047.46 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 6094.4054 6313.6916 3891.8275 2054.1645 -38.6490 1171.7843 0.0000 23893.2804 4403.3352 47783.8400 301.2315 43380.5048 47829.9990 299.3610 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 6010.1416 6449.4609 3919.3273 2085.7112 -39.5424 1110.9274 0.0000 23901.5186 4346.3708 47783.9154 297.3346 43437.5446 47831.4404 301.1430 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 6151.5869 6470.5143 3873.5198 2020.9260 -39.5733 1114.4471 0.0000 23871.6338 4378.5450 47841.5996 299.5356 43463.0546 47886.0362 300.3255 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 6035.6042 6474.1637 3895.3799 2041.8722 -38.7583 1120.3696 0.0000 23888.3063 4337.1628 47754.1003 296.7047 43416.9376 47796.8762 301.3992 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 6039.1188 6360.5668 3892.2326 2122.7010 -38.5967 1106.2076 0.0000 23898.7084 4359.9746 47740.9133 298.2652 43380.9387 47786.5136 297.0855 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 5983.4289 6430.9897 3912.2753 2084.8821 -38.7890 1120.3387 0.0000 23909.8974 4331.4048 47734.4278 296.3108 43403.0230 47777.0105 298.2323 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: 1048.9, 0.0133937/step Wall: 1055.52, 0.0134818/step, 0.468119 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 6106.6710 6372.6366 3883.0470 2095.4434 -39.2771 1086.1405 0.0000 23877.9895 4322.1016 47704.7525 295.6743 43382.6509 47753.4798 298.7013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE domain-step1.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 6044.2469 6411.9691 3930.5322 2091.9048 -39.4029 1041.4072 0.0000 23868.0647 4405.1821 47753.9041 301.3579 43348.7220 47802.8228 297.3130 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 6012.4887 6415.2158 3918.1611 2061.3852 -41.0099 1150.1148 0.0000 23899.3690 4364.8818 47780.6065 298.6009 43415.7247 47826.5338 300.0195 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 5988.9709 6467.6637 3896.2892 2042.1818 -40.6781 1133.7210 0.0000 23917.2137 4365.9394 47771.3017 298.6733 43405.3623 47819.9294 298.8958 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 6092.7534 6387.3986 3908.1116 2089.3478 -39.2844 1094.6371 0.0000 23909.4748 4336.6857 47779.1246 296.6720 43442.4389 47833.2306 297.7695 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 6046.4399 6404.6567 3872.5523 2076.8455 -39.3897 1086.3036 0.0000 23935.7010 4354.0519 47737.1612 297.8601 43383.1093 47782.6326 297.2287 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 6045.3878 6302.7650 3924.1905 2057.6996 -39.4991 1134.5882 0.0000 23914.0019 4375.8885 47715.0225 299.3539 43339.1339 47760.1487 298.7356 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 6030.2980 6404.8565 3885.2982 2055.3663 -39.8613 1122.9105 0.0000 23887.9039 4332.6551 47679.4272 296.3963 43346.7721 47722.4436 297.9737 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 6150.0135 6394.1880 3857.5158 2053.8694 -41.6065 1075.1950 0.0000 23922.5143 4277.7167 47689.4063 292.6380 43411.6896 47737.4544 295.0496 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 6065.1987 6381.6816 3898.4746 2094.5649 -41.1449 1062.6994 0.0000 23911.3166 4389.3712 47762.1623 300.2762 43372.7911 47812.3815 298.2680 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: 1062.27, 0.0133656/step Wall: 1068.97, 0.0134561/step, 0.463487 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 6021.8467 6550.7801 3899.5318 1973.9587 -41.5394 1074.8987 0.0000 23968.1393 4290.6908 47738.3067 293.5255 43447.6159 47781.6237 299.0597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE domain-step1.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 6029.8333 6404.9273 3899.2625 2039.6225 -41.3607 1176.4625 0.0000 23924.5021 4324.7746 47758.0241 295.8572 43433.2494 47797.7828 297.9393 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 6090.8721 6412.6606 3875.0505 2004.3138 -41.4269 1122.1290 0.0000 23914.1547 4407.7133 47785.4669 301.5310 43377.7537 47833.3764 299.2425 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 6143.0939 6450.2542 3897.9306 2011.3448 -40.5950 1059.5249 0.0000 23918.1635 4347.5075 47787.2244 297.4124 43439.7169 47835.6706 299.0773 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 6054.1857 6372.6420 3905.5732 2080.1137 -40.0850 1139.2505 0.0000 23892.4018 4279.4786 47683.5605 292.7585 43404.0818 47731.3414 297.4801 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 6100.4209 6370.7456 3889.1626 2101.3448 -41.4500 1044.1130 0.0000 23882.8030 4355.0060 47702.1459 297.9253 43347.1398 47759.8681 296.7379 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 6089.4995 6353.4378 3880.9764 2053.3828 -42.4482 1148.2860 0.0000 23880.5740 4315.6904 47679.3986 295.2357 43363.7083 47722.7478 296.5215 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 6024.3560 6498.9028 3843.3893 2060.7801 -42.5299 1121.8425 0.0000 23865.7291 4374.8362 47747.3060 299.2819 43372.4698 47798.4171 297.8187 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 6161.7437 6469.0957 3895.5213 2013.6271 -42.9206 1036.2784 0.0000 23849.3640 4442.0325 47824.7423 303.8788 43382.7098 47877.0695 299.7512 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 6148.1444 6482.3323 3891.8255 2039.1731 -43.5491 1114.5567 0.0000 23885.9773 4373.2024 47891.6626 299.1701 43518.4602 47936.0475 300.1260 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: 1075.74, 0.0134751/step Wall: 1082.54, 0.0135637/step, 0.463427 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 6121.2235 6439.8342 3871.3603 2088.7498 -41.9612 1062.2843 0.0000 23882.0195 4445.6002 47869.1105 304.1229 43423.5104 47915.9781 301.6179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE domain-step1.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 6111.9334 6513.6895 3822.1429 2011.2466 -42.5021 1125.2083 0.0000 23889.7590 4431.6831 47863.1607 303.1708 43431.4776 47907.8533 302.6247 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 6105.0186 6442.0873 3853.6967 2027.7836 -41.0254 1124.7842 0.0000 23929.1761 4472.5021 47914.0232 305.9632 43441.5212 47966.1090 304.8260 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 6042.8860 6447.9054 3839.4310 2082.3528 -41.3881 1198.2450 0.0000 23905.6593 4439.2981 47914.3895 303.6917 43475.0915 47960.5623 303.3697 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 6155.3716 6347.0707 3894.0674 2038.1765 -40.2948 1128.6953 0.0000 23939.8684 4464.0482 47927.0033 305.3849 43462.9551 47973.4432 304.9038 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 6104.3308 6460.4664 3887.3972 2078.7206 -40.2186 1073.9735 0.0000 23937.3742 4492.9575 47995.0016 307.3626 43502.0440 48044.3875 306.0117 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 6105.4852 6459.8718 3881.7552 2004.5814 -41.6048 1142.2895 0.0000 23903.4773 4471.0518 47926.9074 305.8640 43455.8555 47976.2784 306.5482 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 6084.1520 6392.3777 3913.0238 2099.0958 -41.2204 1093.2030 0.0000 23900.8645 4448.6668 47890.1632 304.3326 43441.4964 47942.4437 303.8732 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 6091.6667 6418.5167 3830.0102 2088.1048 -41.3225 1090.3386 0.0000 23909.2988 4471.6608 47858.2741 305.9057 43386.6133 47904.1321 303.2953 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 6079.6839 6367.1266 3869.6018 2068.5824 -40.9048 1148.4478 0.0000 23925.0463 4397.7445 47815.3284 300.8491 43417.5839 47853.1161 301.0895 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: 1089.13, 0.0133831/step Wall: 1096.01, 0.0134724/step, 0.456566 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 6016.8526 6373.8464 3866.4786 2104.0425 -41.5863 1096.4761 0.0000 23946.9916 4442.3382 47805.4396 303.8997 43363.1015 47847.8794 300.1655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE domain-step1.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 6087.7790 6375.8518 3862.7492 2112.0083 -40.2886 1082.2698 0.0000 23916.2441 4404.6712 47801.2848 301.3229 43396.6136 47850.6813 300.4048 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 6088.4725 6389.2710 3906.6258 2029.8465 -39.3019 1097.1076 0.0000 23908.0327 4430.6140 47810.6682 303.0977 43380.0542 47868.5368 302.3454 LDB: ============= START OF LOAD BALANCING ============== 1100.18 LDB: ============== END OF LOAD BALANCING =============== 1100.18 LDB: =============== DONE WITH MIGRATION ================ 1100.18 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 6068.7307 6359.1218 3884.4431 2058.6582 -38.4065 1153.1038 0.0000 23860.2916 4332.9555 47678.8982 296.4169 43345.9428 47720.1849 298.9130 LDB: ============= START OF LOAD BALANCING ============== 1101.52 LDB: ============== END OF LOAD BALANCING =============== 1101.52 LDB: =============== DONE WITH MIGRATION ================ 1101.52 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 6062.0831 6401.7274 3881.7048 2067.6940 -38.2887 1153.6064 0.0000 23868.4578 4282.1737 47679.1587 292.9429 43396.9850 47730.9512 297.6252 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 6080.2667 6469.5350 3849.8762 2065.1116 -40.2266 1035.8005 0.0000 23917.8671 4348.9876 47727.2180 297.5136 43378.2304 47778.9533 297.2697 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 6107.1106 6432.0086 3875.8276 2060.3670 -40.7515 1058.0229 0.0000 23876.4372 4388.2221 47757.2443 300.1976 43369.0222 47808.4291 298.9329 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 6099.7629 6405.1642 3888.7054 2097.4653 -39.9063 1016.3282 0.0000 23913.9234 4400.1295 47781.5726 301.0122 43381.4431 47833.9953 299.3369 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 6046.1967 6457.8839 3871.3542 2087.4040 -41.5189 1097.5192 0.0000 23873.3330 4371.3400 47763.5122 299.0427 43392.1721 47808.5368 300.2779 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 6047.7537 6494.2440 3895.6380 1998.1825 -39.8159 1112.3744 0.0000 23882.1611 4303.1469 47693.6848 294.3777 43390.5378 47745.5665 298.8646 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: 1102.49, 0.0133664/step Wall: 1109.46, 0.0134532/step, 0.452178 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 6080.4936 6483.7179 3868.3032 2026.1284 -40.3497 1082.4143 0.0000 23871.5507 4332.3714 47704.6298 296.3769 43372.2584 47751.7392 297.1302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE domain-step1.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 6047.0950 6497.1844 3853.2506 2026.3934 -40.7685 1093.1075 0.0000 23909.7548 4376.2388 47762.2561 299.3779 43386.0173 47807.5064 297.5540 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 6097.5896 6492.0621 3863.5448 2053.8115 -40.1246 1124.0097 0.0000 23901.3300 4307.5552 47799.7781 294.6792 43492.2229 47851.1769 298.9208 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 6045.5906 6432.2130 3847.7766 2097.6840 -40.8761 1118.4821 0.0000 23876.5355 4373.0386 47750.4443 299.1589 43377.4058 47802.1278 298.6554 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 6097.8290 6424.6612 3858.3130 2122.1745 -39.2171 1071.2051 0.0000 23880.0787 4386.0748 47801.1192 300.0507 43415.0443 47851.0174 298.0768 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 6052.9574 6383.9523 3849.0411 2119.3485 -38.8727 1190.7229 0.0000 23916.7630 4328.6348 47802.5473 296.1213 43473.9125 47844.6910 300.6368 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 6089.5053 6353.7047 3884.9743 2086.6440 -39.6828 1124.4659 0.0000 23903.9357 4339.8323 47743.3794 296.8873 43403.5471 47789.6135 299.8170 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 6098.7891 6315.4272 3901.4155 2103.2437 -39.2483 1040.5040 0.0000 23919.6909 4427.2601 47767.0823 302.8682 43339.8222 47818.9816 298.1786 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 6032.7661 6427.6259 3895.6642 2038.1334 -37.7723 1087.9280 0.0000 23913.2875 4372.4718 47730.1046 299.1202 43357.6328 47783.8310 298.9903 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 6110.3110 6404.9130 3891.7883 2065.1245 -38.2099 1096.1541 0.0000 23892.4515 4275.9297 47698.4622 292.5157 43422.5325 47741.5324 297.3356 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: 1115.84, 0.0133467/step Wall: 1122.89, 0.0134261/step, 0.447538 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 6001.3290 6423.6952 3908.7652 2089.0168 -38.2684 1120.6858 0.0000 23902.8592 4339.9565 47748.0394 296.8958 43408.0829 47792.2131 296.8641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE domain-step1.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 6011.5131 6359.4312 3906.3133 2120.7798 -39.1361 1134.4764 0.0000 23876.7121 4404.0387 47774.1285 301.2797 43370.0897 47820.1297 300.1012 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 6107.9786 6419.8535 3884.2726 2054.3546 -39.6030 1104.0231 0.0000 23853.4799 4322.4912 47706.8506 295.7010 43384.3594 47754.0285 298.8838 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 6094.2988 6330.0290 3926.5499 2027.0369 -40.2692 1104.7098 0.0000 23882.4678 4361.6043 47686.4273 298.3767 43324.8230 47734.6643 297.7870 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 6113.7383 6307.8691 3884.3047 2067.3158 -40.7514 1148.5116 0.0000 23879.4004 4312.8582 47673.2468 295.0420 43360.3885 47717.2658 295.9008 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 6008.6923 6419.7221 3840.4743 2063.4362 -40.3774 1093.4861 0.0000 23938.5598 4345.7826 47669.7761 297.2944 43323.9934 47720.7854 295.4027 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 6059.9867 6424.3829 3872.5868 2041.8838 -38.8100 1046.8449 0.0000 23887.0206 4361.6267 47655.5224 298.3782 43293.8958 47715.7280 296.1046 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 6067.3348 6398.1679 3831.1621 2043.6706 -41.4389 1113.7988 0.0000 23889.5278 4350.4535 47652.6766 297.6139 43302.2231 47700.9694 296.0954 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 6106.8464 6337.8974 3837.2763 2098.3704 -39.9850 1096.8007 0.0000 23877.8267 4378.9714 47694.0044 299.5648 43315.0330 47752.5291 295.7820 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 6038.0417 6401.9058 3879.3072 2044.7993 -41.3445 1155.8001 0.0000 23883.9763 4305.9926 47668.4786 294.5723 43362.4860 47719.2763 296.7181 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: 1129.09, 0.0132492/step Wall: 1136.22, 0.0133345/step, 0.44078 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 6055.2867 6368.9204 3863.6733 2067.0409 -39.7610 1100.8779 0.0000 23893.9725 4299.9770 47609.9876 294.1608 43310.0106 47658.0262 295.8282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE domain-step1.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 6059.3178 6340.2617 3900.4569 2103.6898 -40.1156 1072.9980 0.0000 23888.4508 4235.2141 47560.2734 289.7304 43325.0594 47612.1011 293.0964 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 6030.8247 6508.0630 3865.8691 1977.9722 -40.7421 1099.7386 0.0000 23898.6151 4278.8376 47619.1781 292.7147 43340.3405 47661.8860 293.0162 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 6186.7572 6414.7754 3864.2290 2048.5666 -40.0093 1001.0296 0.0000 23897.2205 4299.7049 47672.2739 294.1422 43372.5690 47729.5440 295.2849 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 6029.1267 6340.6140 3894.4595 2097.9234 -40.6075 1165.7832 0.0000 23840.3261 4313.0946 47640.7201 295.0582 43327.6255 47689.6582 295.6157 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 6083.3936 6364.8719 3873.0437 2089.1854 -40.9610 1169.2357 0.0000 23846.2364 4297.8734 47682.8792 294.0169 43385.0057 47723.8462 297.1523 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 6076.8720 6259.7992 3894.2436 2100.5163 -40.6450 1146.8520 0.0000 23876.2560 4277.8487 47591.7428 292.6470 43313.8941 47635.7075 295.3719 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 6074.2469 6325.4894 3879.7828 2078.4220 -38.7791 1150.7226 0.0000 23880.9649 4299.5433 47650.3927 294.1311 43350.8493 47695.9736 294.6447 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 6078.4053 6495.4510 3892.5151 2016.1793 -38.2701 1058.1833 0.0000 23880.2927 4297.6584 47680.4150 294.0022 43382.7566 47731.2690 296.7952 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 6011.9820 6494.9962 3855.8313 2025.0503 -38.7064 1106.5624 0.0000 23877.0616 4311.2589 47644.0361 294.9326 43332.7772 47682.8809 295.3150 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: 1142.44, 0.0133501/step Wall: 1149.66, 0.0134361/step, 0.440406 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 6078.5557 6436.4783 3876.7926 2042.2959 -40.3991 1095.7040 0.0000 23895.8634 4313.4203 47698.7112 295.0805 43385.2909 47747.3209 296.9729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE domain-step1.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 6040.6559 6383.4565 3883.7569 2144.1306 -39.2654 1079.9613 0.0000 23878.3508 4308.3643 47679.4109 294.7346 43371.0466 47722.6265 297.3951 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 5991.0264 6362.3760 3903.6521 2081.3449 -41.2548 1159.6009 0.0000 23857.4687 4331.6120 47645.8262 296.3249 43314.2142 47689.9863 296.7195 LDB: ============= START OF LOAD BALANCING ============== 1153.75 LDB: ============== END OF LOAD BALANCING =============== 1153.75 LDB: =============== DONE WITH MIGRATION ================ 1153.75 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 6114.8920 6447.4427 3863.1028 2043.5788 -41.0974 1134.2500 0.0000 23872.0513 4305.2394 47739.4596 294.5208 43434.2202 47781.4521 296.9868 LDB: ============= START OF LOAD BALANCING ============== 1155.08 LDB: ============== END OF LOAD BALANCING =============== 1155.08 LDB: =============== DONE WITH MIGRATION ================ 1155.08 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 6045.4097 6383.7882 3926.8045 2061.3597 -41.7708 1070.0180 0.0000 23890.9520 4434.4007 47770.9620 303.3567 43336.5613 47821.6681 299.5713 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 6055.0416 6436.6758 3866.9088 2064.3378 -41.6384 1141.9193 0.0000 23872.0477 4407.9852 47803.2778 301.5496 43395.2926 47850.3153 300.5942 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 6050.8133 6409.2756 3944.0829 2102.7725 -41.3679 1076.0461 0.0000 23908.1722 4372.9267 47822.7213 299.1513 43449.7946 47871.7944 300.5531 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 6117.0963 6462.6078 3879.9180 2095.4552 -41.6668 1083.9430 0.0000 23874.8568 4381.1707 47853.3810 299.7153 43472.2103 47900.5236 300.9959 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 6110.7394 6345.5548 3896.3478 2101.6198 -40.2486 1118.0479 0.0000 23890.2202 4450.6794 47872.9607 304.4703 43422.2814 47923.9132 302.3570 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 6056.3575 6461.0402 3882.7684 2080.2215 -40.0078 1101.1478 0.0000 23866.8134 4377.2316 47785.5726 299.4458 43408.3410 47834.9133 301.1595 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: 1155.68, 0.0132456/step Wall: 1162.99, 0.0133305/step, 0.433242 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 6113.8113 6411.0257 3892.2054 2085.7800 -40.7712 1071.6236 0.0000 23860.8015 4329.7923 47724.2685 296.2005 43394.4761 47784.7765 298.1189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE domain-step1.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 6069.4086 6421.6827 3895.5016 2080.2983 -40.9140 1068.3479 0.0000 23854.2374 4362.3994 47710.9620 298.4311 43348.5626 47756.3416 298.9530 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 6025.0283 6380.0359 3867.8734 2071.8767 -41.5311 1133.1841 0.0000 23850.9716 4365.3716 47652.8104 298.6344 43287.4388 47699.3491 296.1558 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 5995.6563 6523.7972 3844.4272 1992.1585 -41.9935 1154.9214 0.0000 23879.1034 4318.7922 47666.8628 295.4479 43348.0705 47713.5622 296.4010 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 6112.0164 6385.7838 3833.4378 2068.6270 -40.8378 1052.7188 0.0000 23865.5292 4358.7043 47635.9794 298.1783 43277.2751 47688.0320 295.4847 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 6010.2053 6426.8385 3859.7912 2067.2736 -41.6200 1130.4176 0.0000 23864.8940 4293.1361 47610.9364 293.6928 43317.8003 47658.1724 295.9968 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 6087.3573 6389.4325 3903.2003 2095.4995 -40.7788 994.4188 0.0000 23887.9959 4309.2243 47626.3497 294.7934 43317.1254 47675.4623 294.7995 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 6062.8897 6326.1970 3855.6416 2084.6183 -41.2840 1140.4622 0.0000 23875.3759 4315.2257 47619.1264 295.2040 43303.9008 47663.1236 293.9756 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 5975.6203 6413.4311 3881.0397 2081.1621 -41.2287 1135.2757 0.0000 23837.5735 4324.9299 47607.8035 295.8678 43282.8736 47658.5050 293.7057 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 6065.0484 6573.0791 3866.6499 2022.3039 -41.7600 1075.3128 0.0000 23831.2009 4250.9897 47642.8246 290.8096 43391.8349 47691.0160 296.1832 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: 1168.92, 0.013239/step Wall: 1176.31, 0.0133259/step, 0.429391 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 6134.5043 6273.6935 3868.8326 2076.3943 -41.3781 1084.5799 0.0000 23870.5664 4349.8134 47617.0062 297.5701 43267.1929 47670.9928 294.8723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE domain-step1.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 6063.8338 6413.8904 3824.6211 2032.6984 -41.9662 1089.7457 0.0000 23907.5432 4302.1255 47592.4919 294.3078 43290.3664 47643.2844 294.3952 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 6175.2953 6267.4885 3829.3744 2096.4166 -40.6427 1060.8464 0.0000 23895.4089 4333.1420 47617.3294 296.4296 43284.1873 47668.7891 295.6048 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 6070.5715 6366.6456 3871.3833 2084.7595 -41.8666 1057.8040 0.0000 23899.2742 4295.8206 47604.3922 293.8765 43308.5716 47650.3351 294.3949 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 6080.9299 6431.0550 3815.1690 2040.2026 -42.0025 1036.5167 0.0000 23871.2303 4323.5715 47556.6724 295.7749 43233.1009 47612.4023 294.2624 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 6063.7256 6405.2498 3852.8950 2091.3962 -41.7884 1103.4366 0.0000 23897.1011 4283.4660 47655.4818 293.0313 43372.0158 47696.3166 294.8504 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 6124.1563 6358.1647 3849.9116 2056.7098 -41.4971 1199.2815 0.0000 23859.6476 4324.5066 47730.8809 295.8389 43406.3743 47769.0358 297.4559 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 6091.7212 6392.4821 3804.8965 2076.2267 -40.8771 1080.7177 0.0000 23862.9710 4326.8419 47594.9799 295.9986 43268.1380 47642.7881 294.8216 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 6053.7530 6360.8846 3830.2554 2086.8465 -41.1826 1083.0314 0.0000 23860.6141 4400.5700 47634.7724 301.0424 43234.2024 47687.1009 294.9102 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 6054.3495 6399.2946 3896.3593 2033.6965 -42.4099 1060.9974 0.0000 23885.5169 4380.8708 47668.6752 299.6947 43287.8044 47716.7305 296.2728 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: 1183.5, 0.0145819/step Wall: 1190.99, 0.0146772/step, 0.468855 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 6061.6234 6388.6927 3852.4799 2129.1135 -42.0315 1051.0621 0.0000 23898.5538 4366.8764 47706.3704 298.7374 43339.4940 47752.9653 297.2475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE domain-step1.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 6196.5499 6424.8164 3876.0462 2032.7931 -41.9575 1035.2316 0.0000 23879.8031 4330.6246 47733.9075 296.2574 43403.2829 47790.6460 296.9594 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 6074.4949 6463.2344 3871.5131 2088.0933 -40.9279 1137.0233 0.0000 23846.9092 4370.9749 47811.3153 299.0178 43440.3404 47858.3169 299.6854 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 6071.3801 6449.9369 3924.7236 2085.3118 -42.4132 1076.9975 0.0000 23822.0976 4452.6476 47840.6818 304.6050 43388.0342 47882.1670 301.7124 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 6178.3869 6345.7463 3922.5591 2072.7207 -41.5254 988.5661 0.0000 23900.7514 4367.0331 47734.2382 298.7481 43367.2051 47792.1265 300.0716 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 6052.9139 6483.1435 3901.5921 2014.9554 -40.8850 1053.8265 0.0000 23912.4448 4413.0054 47790.9967 301.8931 43377.9913 47837.1194 299.9933 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 6089.0358 6515.5014 3897.5922 2073.4793 -41.2588 1037.7083 0.0000 23927.3193 4304.7572 47804.1348 294.4878 43499.3776 47850.2148 299.6928 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 6063.3292 6458.9552 3846.6533 2039.2307 -41.6030 1083.2627 0.0000 23920.6431 4426.2999 47796.7712 302.8025 43370.4713 47844.4959 300.8551 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 6066.8282 6368.6303 3861.7444 2099.3538 -43.3912 1171.5278 0.0000 23923.7361 4377.7325 47826.1619 299.4800 43448.4294 47871.1722 299.8400 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 5993.1944 6450.0559 3895.1852 2033.7269 -41.4445 1103.6866 0.0000 23919.5219 4441.8827 47795.8091 303.8686 43353.9264 47846.9127 301.8946 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: 1197.07, 0.0135623/step Wall: 1204.64, 0.0136509/step, 0.432278 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 6090.7541 6412.1962 3923.0083 2055.4736 -42.2102 1093.4402 0.0000 23932.7835 4354.6994 47820.1451 297.9044 43465.4456 47866.2853 301.3080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE domain-step1.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 6153.2758 6454.9972 3862.5058 2048.5328 -41.4615 1016.4180 0.0000 23917.6520 4418.2606 47830.1807 302.2526 43411.9201 47878.1135 300.8699 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 6127.1138 6445.4888 3857.5082 2084.8055 -41.5823 1042.5566 0.0000 23921.4364 4313.6894 47751.0163 295.0989 43437.3269 47797.9848 300.3442 LDB: ============= START OF LOAD BALANCING ============== 1208.75 LDB: ============== END OF LOAD BALANCING =============== 1208.75 LDB: =============== DONE WITH MIGRATION ================ 1208.75 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 6097.0238 6294.6135 3939.4594 2094.3915 -41.4963 1100.5844 0.0000 23913.8661 4474.7512 47873.1936 306.1171 43398.4424 47922.3359 302.0563 LDB: ============= START OF LOAD BALANCING ============== 1210.1 LDB: ============== END OF LOAD BALANCING =============== 1210.1 LDB: =============== DONE WITH MIGRATION ================ 1210.1 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 6185.2447 6379.7481 3866.5037 2029.2449 -41.6260 1114.1558 0.0000 23895.2662 4382.8244 47811.3617 299.8284 43428.5373 47859.8573 301.3205 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 6039.9832 6485.9059 3893.3778 2037.2110 -42.7042 1144.0092 0.0000 23863.7367 4440.5518 47862.0714 303.7775 43421.5196 47911.6084 303.1066 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 6141.7301 6374.4216 3898.2859 2109.3118 -41.0525 1072.7870 0.0000 23842.1907 4438.7988 47836.4734 303.6576 43397.6746 47892.3846 302.2643 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 6067.6969 6515.7888 3846.6864 2058.2738 -42.9167 1098.0297 0.0000 23869.0454 4413.1063 47825.7107 301.9000 43412.6043 47873.2169 302.1281 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 6068.2718 6441.1520 3887.5837 2082.7806 -41.3431 1144.2025 0.0000 23897.9605 4428.0515 47908.6595 302.9224 43480.6080 47948.9509 304.2363 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 6108.4079 6431.5301 3911.6736 2045.5308 -42.2094 1058.9299 0.0000 23937.2882 4382.3951 47833.5461 299.7990 43451.1511 47880.1451 303.6602 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: 1210.3, 0.0132307/step Wall: 1217.96, 0.0133174/step, 0.418019 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 6046.8840 6425.5472 3879.3433 2097.6305 -41.7431 1078.0700 0.0000 23936.1191 4367.9574 47789.8084 298.8113 43421.8510 47837.2755 301.0834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE domain-step1.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 6069.4151 6454.8410 3843.4246 2084.4775 -40.2545 1141.2674 0.0000 23898.2941 4317.2289 47768.6942 295.3410 43451.4653 47815.1675 298.9830 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 6100.4696 6439.2668 3852.5982 2056.5159 -42.9015 1093.8401 0.0000 23914.9670 4448.8549 47863.6110 304.3455 43414.7561 47912.5776 302.1462 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 6081.2729 6436.0230 3858.2939 2063.5939 -42.4998 1117.7773 0.0000 23972.1151 4333.4165 47819.9929 296.4484 43486.5764 47868.1982 301.0141 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 6076.2597 6294.8799 3907.1979 2133.5117 -41.9231 1096.2357 0.0000 23959.0832 4397.1571 47822.4020 300.8089 43425.2449 47869.5889 301.3139 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 6124.8872 6368.2022 3835.5630 2075.7409 -42.5716 1103.4340 0.0000 23947.7517 4368.9520 47781.9594 298.8794 43413.0075 47829.2251 301.4591 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 6072.1693 6363.8736 3863.0224 2085.5777 -43.6956 1066.6224 0.0000 23962.0538 4354.6635 47724.2871 297.9019 43369.6236 47772.8705 299.9088 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 6097.8527 6306.8202 3897.6537 2059.7999 -43.1000 1069.7454 0.0000 23949.3820 4375.7594 47713.9134 299.3451 43338.1540 47765.3283 298.7323 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 6096.4353 6311.9439 3844.3556 2107.1236 -42.9673 1155.7219 0.0000 23897.1322 4288.6415 47658.3867 293.3853 43369.7452 47703.5480 297.7641 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 6085.4479 6444.3573 3833.5687 2091.1292 -42.0288 1089.1325 0.0000 23916.0112 4286.7195 47704.3376 293.2539 43417.6181 47751.7035 296.2393 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: 1223.52, 0.0132218/step Wall: 1231.27, 0.0133088/step, 0.414051 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 6088.6060 6484.8723 3838.5445 2013.8387 -41.3584 1110.9589 0.0000 23866.9669 4353.3576 47715.7865 297.8126 43362.4289 47760.2480 298.5748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE domain-step1.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 6040.6822 6462.4040 3889.2080 2050.1581 -42.7391 1063.7980 0.0000 23888.8200 4371.9276 47724.2587 299.0829 43352.3310 47769.7388 298.6596 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 6158.3429 6441.3519 3849.7301 2079.9383 -43.5377 1000.0844 0.0000 23918.8330 4315.4311 47720.1741 295.2180 43404.7430 47773.7841 298.2649 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 6045.0522 6367.4043 3866.7520 2135.1992 -41.3873 1097.2196 0.0000 23856.4579 4332.8581 47659.5562 296.4102 43326.6980 47708.7605 298.5874 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 6081.4484 6480.2174 3827.6439 2043.8559 -40.7609 1112.1390 0.0000 23901.9522 4264.5415 47671.0375 291.7367 43406.4959 47713.5175 297.5550 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 6062.9584 6357.3653 3870.2279 2084.4775 -42.9218 1108.9468 0.0000 23911.3825 4369.1649 47721.6015 298.8939 43352.4366 47763.7184 296.1225 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 6158.4481 6432.0004 3842.1502 2043.4005 -42.1954 1063.9546 0.0000 23909.2509 4369.6997 47776.7088 298.9305 43407.0091 47825.0875 300.2237 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 6048.9367 6502.7287 3828.5350 2030.0543 -43.0183 1090.9808 0.0000 23893.6370 4408.5780 47760.4322 301.5902 43351.8542 47811.4057 299.6332 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 6119.3491 6377.4958 3859.3348 2068.8275 -45.0089 1090.0416 0.0000 23876.3081 4387.2316 47733.5797 300.1299 43346.3480 47788.0295 300.6757 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 6113.0509 6340.4469 3879.0589 2121.9019 -43.8588 1079.4150 0.0000 23890.8775 4324.5883 47705.4807 295.8445 43380.8924 47757.0575 298.8066 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: 1236.79, 0.0132706/step Wall: 1244.63, 0.0133585/step, 0.411887 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 6091.0722 6441.0241 3850.9014 2000.0004 -42.2016 1090.6374 0.0000 23897.8396 4440.7217 47769.9952 303.7891 43329.2736 47814.0155 299.2298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE domain-step1.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 6131.2266 6408.6823 3890.0809 2042.5696 -42.9271 1085.3201 0.0000 23902.7514 4353.4097 47771.1135 297.8161 43417.7038 47824.0801 299.8187 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 6104.5001 6328.6980 3862.8779 2108.8799 -42.1327 1090.7656 0.0000 23929.6429 4338.6365 47721.8682 296.8055 43383.2317 47769.7884 300.2906 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 6074.1697 6431.7451 3838.4339 2011.5716 -41.0538 1163.4437 0.0000 23903.3388 4365.5895 47747.2385 298.6493 43381.6490 47796.5037 297.0093 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 6034.2751 6351.7220 3848.9157 2135.8822 -40.6495 1193.3125 0.0000 23856.7887 4358.8542 47739.1008 298.1886 43380.2467 47786.4049 300.0127 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 6047.5721 6377.2310 3915.9468 2065.0461 -39.4655 1119.0124 0.0000 23867.8334 4350.6689 47703.8452 297.6286 43353.1763 47757.5041 298.4785 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 6089.2547 6251.7070 3871.4041 2130.8947 -39.4439 1065.5414 0.0000 23918.7642 4332.4656 47620.5878 296.3833 43288.1223 47675.3988 297.2987 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 6052.6789 6348.7153 3821.3000 2092.8069 -41.0231 1116.3268 0.0000 23872.0912 4278.8114 47541.7074 292.7129 43262.8961 47593.2615 294.2461 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 6054.9893 6421.3665 3865.1942 2055.7692 -40.9677 1061.9329 0.0000 23883.1070 4252.2148 47553.6063 290.8934 43301.3914 47599.5123 292.2048 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 6149.0632 6421.2095 3832.6177 2068.0691 -41.3321 1067.4056 0.0000 23882.7908 4259.0771 47638.9009 291.3628 43379.8238 47687.8473 295.0478 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: 1250.13, 0.0133446/step Wall: 1258.06, 0.0134315/step, 0.410407 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 6034.9365 6386.7741 3854.1176 2078.6964 -42.1456 1106.9176 0.0000 23908.1868 4309.5462 47637.0295 294.8154 43327.4833 47685.1446 294.7297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE domain-step1.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 6053.1853 6455.3849 3860.5502 2044.5823 -41.0382 1121.5687 0.0000 23895.9349 4310.4708 47700.6388 294.8787 43390.1681 47739.9647 296.2374 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 5983.9532 6444.9218 3887.4911 2078.0920 -41.3890 1116.0470 0.0000 23890.2075 4297.4221 47656.7457 293.9860 43359.3236 47709.0479 297.3721 LDB: ============= START OF LOAD BALANCING ============== 1262.14 LDB: ============== END OF LOAD BALANCING =============== 1262.14 LDB: =============== DONE WITH MIGRATION ================ 1262.14 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 6106.8462 6408.5303 3875.4329 2040.4521 -40.8992 1048.4556 0.0000 23887.0887 4308.9752 47634.8817 294.7764 43325.9065 47688.1726 294.9452 LDB: ============= START OF LOAD BALANCING ============== 1263.48 LDB: ============== END OF LOAD BALANCING =============== 1263.48 LDB: =============== DONE WITH MIGRATION ================ 1263.48 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 6095.0164 6412.1419 3868.7513 2070.3254 -42.2375 1048.9652 0.0000 23865.1421 4257.7665 47575.8714 291.2732 43318.1050 47622.2892 295.6099 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 6064.4119 6445.5543 3874.4707 2088.8903 -43.9433 985.4024 0.0000 23922.1096 4289.2956 47626.1916 293.4301 43336.8960 47675.6223 294.6329 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 6184.3632 6180.4252 3857.6395 2128.5893 -44.4745 1081.5266 0.0000 23911.6397 4332.9331 47632.6422 296.4153 43299.7092 47683.0165 294.9357 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 6035.3449 6305.5186 3838.9583 2095.0476 -42.5072 1111.6464 0.0000 23886.5819 4327.5100 47558.1003 296.0443 43230.5903 47610.1720 295.5690 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 6173.5510 6376.6024 3913.6193 2050.0253 -42.4422 999.9499 0.0000 23904.8132 4307.5672 47683.6860 294.6800 43376.1188 47735.2175 295.9902 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 6092.4804 6373.3962 3868.6544 2126.4112 -42.3134 1109.1839 0.0000 23875.5081 4326.5756 47729.8963 295.9804 43403.3207 47774.3410 298.0156 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: 1263.39, 0.0132542/step Wall: 1271.4, 0.0133411/step, 0.403938 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 6024.8759 6415.4987 3851.9879 2027.3137 -41.3945 1143.9503 0.0000 23872.4146 4407.0225 47701.6691 301.4838 43294.6466 47748.8253 298.2145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE domain-step1.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 6008.5132 6391.4446 3847.0522 2089.2302 -40.3550 1113.2952 0.0000 23880.8301 4336.1783 47626.1887 296.6373 43290.0103 47676.3210 297.3175 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 6057.3788 6416.6369 3888.9499 2060.9387 -42.3620 1030.7046 0.0000 23900.7391 4304.7227 47617.7087 294.4855 43312.9860 47675.9527 295.1694 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 6139.1457 6357.0408 3811.4304 2072.4858 -40.6823 1053.6248 0.0000 23900.1532 4309.8820 47603.0806 294.8384 43293.1985 47651.6388 294.2941 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 6065.2928 6300.6427 3872.0639 2065.4683 -41.2371 1186.2941 0.0000 23895.5366 4271.4838 47615.5452 292.2116 43344.0613 47658.5465 295.0587 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 6063.0449 6407.4013 3821.8941 2099.0644 -40.5130 1060.1618 0.0000 23876.6590 4288.0181 47575.7304 293.3427 43287.7124 47626.8092 294.0957 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 6033.8762 6417.9997 3834.3218 2071.0906 -41.5495 1092.2059 0.0000 23904.7186 4269.0699 47581.7332 292.0464 43312.6634 47630.5670 294.1946 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 6124.0131 6383.5933 3825.2496 2064.5415 -41.7963 1076.1566 0.0000 23895.3041 4201.7398 47528.8018 287.4404 43327.0620 47575.2167 292.0617 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 6148.1093 6381.5520 3825.8473 2111.0765 -42.2094 980.9067 0.0000 23864.9155 4298.4849 47568.6827 294.0587 43270.1979 47613.5474 292.5220 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 6025.0286 6310.2924 3904.7784 2034.3138 -41.6995 1132.3782 0.0000 23908.7778 4289.5643 47563.4341 293.4485 43273.8698 47609.0482 292.2146 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: 1276.61, 0.0132209/step Wall: 1284.71, 0.0133093/step, 0.39928 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 6156.8074 6375.4005 3850.3370 2076.8447 -41.6262 1045.9544 0.0000 23910.1788 4285.6714 47659.5680 293.1822 43373.8966 47711.5488 294.0581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE domain-step1.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 6184.7748 6415.5710 3831.3594 2113.9564 -42.6775 962.8030 0.0000 23867.1658 4381.3185 47714.2713 299.7254 43332.9528 47764.2160 298.5961 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 6107.6492 6353.4287 3867.7811 2050.6229 -41.7245 1107.9486 0.0000 23889.3673 4260.1439 47595.2172 291.4358 43335.0733 47640.8754 295.5644 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 6024.2953 6374.6028 3845.6101 2088.2761 -41.9312 1201.6016 0.0000 23856.0954 4315.8357 47664.3859 295.2457 43348.5502 47712.2752 295.6292 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 6073.0849 6422.2669 3861.8861 2095.5146 -41.7034 1029.7204 0.0000 23914.3504 4386.3998 47741.5196 300.0730 43355.1198 47792.8480 298.5843 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 6035.1530 6375.2734 3872.4218 2069.8879 -42.2462 1108.9490 0.0000 23881.6850 4397.2932 47698.4172 300.8182 43301.1240 47748.3971 299.6416 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 5989.0525 6357.7248 3874.5421 2114.7021 -42.2250 1152.7732 0.0000 23844.9545 4347.3136 47638.8378 297.3991 43291.5243 47682.9016 298.3305 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 6067.2416 6369.3435 3937.7462 2100.6278 -44.3165 1126.3719 0.0000 23855.9447 4323.3429 47736.3020 295.7593 43412.9591 47782.0078 296.6798 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 6166.1837 6425.9120 3850.4923 2058.8894 -42.2687 1061.3793 0.0000 23834.6027 4313.0490 47668.2396 295.0551 43355.1906 47724.0458 297.2166 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 6115.8300 6403.8454 3886.7767 2087.4958 -40.9505 1082.5491 0.0000 23852.2166 4395.0438 47782.8070 300.6643 43387.7633 47830.7893 298.4572 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: 1289.94, 0.0133325/step Wall: 1298.13, 0.0134205/step, 0.398886 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 6015.7972 6552.9430 3958.9318 2024.2715 -41.6870 1098.5326 0.0000 23866.4726 4307.6922 47782.9539 294.6886 43475.2617 47831.1610 300.3990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE domain-step1.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 6062.8324 6419.3770 3878.5307 2092.0798 -41.5459 1057.9806 0.0000 23885.0818 4415.2775 47769.6139 302.0485 43354.3364 47817.3988 300.7194 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 6105.5976 6300.6280 3886.7670 2091.6545 -42.0291 1155.8020 0.0000 23858.1742 4372.7282 47729.3224 299.1377 43356.5942 47774.8962 301.0131 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 6062.7871 6420.8637 3899.3886 2089.7182 -41.4729 1084.2483 0.0000 23842.2900 4262.2719 47620.0950 291.5814 43357.8231 47664.5842 296.8789 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 5997.3755 6352.6216 3888.0310 2056.7723 -42.7239 1200.4140 0.0000 23846.9531 4316.4030 47615.8465 295.2845 43299.4435 47663.6084 295.4481 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 6028.6185 6441.9332 3884.2975 2092.6091 -42.5416 1077.8106 0.0000 23861.8396 4349.9260 47694.4930 297.5778 43344.5670 47742.4949 296.5963 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 6110.8469 6383.4696 3916.7838 2100.3919 -42.2456 1003.2434 0.0000 23899.3041 4289.0431 47660.8371 293.4128 43371.7940 47713.0695 297.2943 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 6062.3285 6329.9012 3906.4778 2052.4027 -41.9899 1118.2078 0.0000 23880.8502 4399.5524 47707.7307 300.9727 43308.1782 47756.9418 297.9839 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 6033.1718 6389.0629 3881.3951 2052.8764 -43.6411 1094.4692 0.0000 23906.8900 4372.3741 47686.5984 299.1135 43314.2243 47734.4190 298.4698 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 6088.4208 6363.0236 3861.4979 2076.8162 -40.5774 1104.2038 0.0000 23860.6727 4412.8219 47726.8795 301.8805 43314.0576 47779.1073 300.3389 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: 1303.3, 0.0133599/step Wall: 1311.58, 0.0134479/step, 0.395965 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 6190.0433 6298.1600 3942.2275 2082.0034 -41.8833 1040.6010 0.0000 23837.0478 4335.9833 47684.1830 296.6240 43348.1997 47726.7874 296.7858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE domain-step1.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 6057.2857 6531.3869 3894.6305 1989.5602 -40.6326 1072.5558 0.0000 23848.4927 4372.9233 47726.2024 299.1510 43353.2791 47777.0658 297.0258 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 6066.7831 6415.4911 3900.5139 2022.9197 -42.0816 1128.6942 0.0000 23889.4022 4353.6752 47735.3978 297.8343 43381.7227 47775.8870 298.6386 LDB: ============= START OF LOAD BALANCING ============== 1315.73 LDB: ============== END OF LOAD BALANCING =============== 1315.73 LDB: =============== DONE WITH MIGRATION ================ 1315.73 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 6020.6909 6387.4425 3917.0232 2030.8517 -40.8999 1141.1113 0.0000 23869.4972 4385.9996 47711.7164 300.0456 43325.7168 47755.6441 298.0383 LDB: ============= START OF LOAD BALANCING ============== 1317.06 LDB: ============== END OF LOAD BALANCING =============== 1317.06 LDB: =============== DONE WITH MIGRATION ================ 1317.06 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 6030.8783 6286.5277 3936.4575 2118.9397 -40.8541 1150.3500 0.0000 23880.5129 4294.2654 47657.0773 293.7701 43362.8119 47699.6571 296.3935 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 6047.8572 6346.4165 3903.1316 2086.4233 -40.8443 1093.9863 0.0000 23893.7484 4413.8713 47744.5904 301.9523 43330.7191 47794.8606 299.2871 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 6078.8682 6448.5940 3859.3762 2086.7979 -39.7284 1083.8848 0.0000 23927.5801 4292.8486 47738.2215 293.6732 43445.3728 47783.9838 299.8680 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 5987.3330 6363.9250 3874.8378 2095.4973 -38.2105 1173.9721 0.0000 23899.9728 4406.5664 47763.8938 301.4526 43357.3274 47811.5875 298.0918 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 6075.5527 6448.0666 3854.4561 2029.7727 -40.8385 1048.0223 0.0000 23928.0360 4347.5942 47690.6620 297.4183 43343.0679 47739.7998 299.9688 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 6049.7243 6344.9985 3878.9283 2076.5344 -40.8142 1150.9130 0.0000 23907.6304 4300.4711 47668.3859 294.1946 43367.9148 47716.0268 296.7258 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: 1316.66, 0.0133626/step Wall: 1325.03, 0.0134503/step, 0.392301 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 6100.1393 6396.0659 3843.3280 2102.9689 -39.8363 1042.6705 0.0000 23898.9092 4335.8666 47680.1121 296.6160 43344.2455 47728.1090 297.2039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE domain-step1.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 6061.4188 6393.8442 3892.5536 2070.9256 -40.7784 1039.0887 0.0000 23902.9749 4377.3727 47697.4000 299.4554 43320.0273 47750.8369 296.6368 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 6078.6622 6338.9966 3914.1232 2125.2232 -40.4453 1053.7988 0.0000 23886.6551 4383.5574 47740.5713 299.8785 43357.0139 47795.5580 298.2376 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 6036.7188 6353.3045 3885.2547 2094.5209 -39.8265 1072.2201 0.0000 23910.8830 4376.9764 47690.0518 299.4283 43313.0754 47742.3748 298.6911 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 6007.4238 6404.4470 3885.9921 2018.7759 -40.0418 1083.4868 0.0000 23877.9502 4447.8824 47685.9166 304.2790 43238.0341 47733.9063 298.5689 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 6022.7904 6350.6907 3863.0180 2081.9723 -40.9502 1120.3204 0.0000 23861.9027 4420.3612 47680.1055 302.3963 43259.7442 47726.0183 296.4163 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 6050.8212 6310.6749 3938.2801 2117.7803 -40.9208 1122.2491 0.0000 23849.1038 4326.8701 47674.8586 296.0006 43347.9885 47724.8246 296.9475 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 6070.4075 6361.1080 3877.5460 2102.2472 -40.0696 1079.5106 0.0000 23880.6178 4409.4545 47740.8218 301.6501 43331.3673 47788.1347 297.9270 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 6099.3219 6463.5715 3852.4305 2049.1396 -41.7992 1061.4801 0.0000 23890.1201 4338.5710 47712.8354 296.8010 43374.2644 47758.1743 297.5821 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 6116.0692 6373.6299 3888.2435 2063.9417 -41.0554 1042.5925 0.0000 23930.5639 4283.6473 47657.6325 293.0437 43373.9852 47705.6604 298.0356 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: 1330.04, 0.0133771/step Wall: 1338.49, 0.0134638/step, 0.388955 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 6018.8865 6384.1965 3898.4470 2083.1394 -41.9580 1051.1465 0.0000 23915.4668 4316.2482 47625.5728 295.2739 43309.3246 47673.2205 295.3326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE domain-step1.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 6084.7418 6259.9235 3932.9553 2131.3429 -42.2290 1059.4815 0.0000 23925.0216 4325.9576 47677.1953 295.9381 43351.2377 47723.4897 296.7850 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 6013.0916 6472.8346 3866.6479 2055.8442 -40.2035 1105.0316 0.0000 23834.7080 4328.9746 47636.9290 296.1445 43307.9545 47684.6927 297.2437 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 6083.2608 6396.2119 3853.3653 2130.0466 -40.1563 1028.2522 0.0000 23861.8551 4284.4247 47597.2601 293.0969 43312.8355 47653.7322 294.8538 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 6089.5507 6356.6191 3917.5273 2095.3092 -42.2129 1014.9651 0.0000 23839.7709 4337.5122 47609.0414 296.7286 43271.5292 47659.7413 295.1749 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 6070.3403 6382.6139 3879.9988 2104.1575 -41.9382 1056.2431 0.0000 23852.8572 4325.7996 47630.0721 295.9273 43304.2726 47677.6254 296.5160 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 6035.0815 6350.2165 3885.2040 2057.8100 -41.3438 1120.1020 0.0000 23868.0467 4301.9764 47577.0934 294.2976 43275.1170 47623.7093 297.3767 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 6051.5785 6403.0366 3889.7335 2078.2712 -40.4605 1051.6990 0.0000 23904.7812 4336.8257 47675.4651 296.6816 43338.6394 47721.2888 294.8648 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 6028.5719 6392.4277 3888.0266 2076.9251 -42.8770 1145.9132 0.0000 23871.5367 4357.3923 47717.9165 298.0886 43360.5242 47756.6436 296.7331 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 6078.0601 6362.3804 3957.5036 2008.2278 -41.6476 1126.6224 0.0000 23867.9444 4383.5869 47742.6780 299.8805 43359.0911 47790.5878 300.0219 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: 1343.49, 0.0134456/step Wall: 1352.03, 0.0135344/step, 0.387235 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 6022.6245 6437.5801 3862.4311 2086.2879 -40.8321 1120.0645 0.0000 23861.6686 4342.9286 47692.7530 297.0991 43349.8244 47735.9255 298.4140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE domain-step1.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 6061.8096 6400.7233 3867.8120 2048.2339 -40.1717 1117.0817 0.0000 23915.8787 4362.2377 47733.6053 298.4200 43371.3676 47775.0729 298.3579 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 6096.2431 6391.1438 3818.8683 2088.8904 -42.7182 1081.8067 0.0000 23888.9462 4300.5022 47623.6825 294.1967 43323.1803 47670.8180 296.8430 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 6069.6236 6378.4223 3852.2971 2079.0290 -41.7814 1105.6285 0.0000 23881.6955 4308.4784 47633.3929 294.7424 43324.9145 47675.7799 294.9301 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 6077.2106 6381.5640 3915.2490 1999.9153 -41.3727 1051.2414 0.0000 23898.2974 4351.4957 47633.6008 297.6852 43282.1051 47680.8799 297.0141 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 6086.8053 6399.6452 3858.4230 2032.1874 -40.1859 1117.3464 0.0000 23834.7820 4385.9070 47674.9105 300.0393 43289.0035 47728.1907 296.4696 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 6066.4651 6536.6126 3853.0182 1995.1483 -39.5721 1065.9697 0.0000 23860.0669 4336.7828 47674.4913 296.6787 43337.7086 47721.4845 297.7258 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 6084.5476 6468.8783 3846.3263 2075.7434 -40.5380 1033.5422 0.0000 23848.6255 4335.7202 47652.8455 296.6060 43317.1254 47706.1542 297.2577 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 6133.3872 6351.1727 3903.1062 2102.7585 -41.0708 1049.4864 0.0000 23855.5579 4341.8988 47696.2970 297.0287 43354.3981 47746.5740 298.9964 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 6176.5657 6473.9879 3860.0310 2034.6192 -41.1442 1044.8687 0.0000 23855.7221 4290.6537 47695.3041 293.5230 43404.6504 47745.7864 298.7817 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: 1357.2, 0.0137105/step Wall: 1365.83, 0.0137998/step, 0.390995 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 6090.7095 6343.0129 3895.6377 2087.8445 -40.6539 1126.0179 0.0000 23848.0794 4317.8733 47668.5213 295.3851 43350.6480 47720.0993 296.8849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE domain-step1.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 6078.7175 6365.8982 3911.7196 2061.8546 -40.1264 1132.9511 0.0000 23844.5280 4365.6928 47721.2355 298.6564 43355.5427 47768.9790 298.1970 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 6089.3219 6416.1039 3883.8755 2065.6630 -40.5162 1116.5072 0.0000 23818.6581 4332.0766 47681.6900 296.3567 43349.6134 47728.8689 299.0033 LDB: ============= START OF LOAD BALANCING ============== 1370.16 LDB: ============== END OF LOAD BALANCING =============== 1370.16 LDB: =============== DONE WITH MIGRATION ================ 1370.17 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 6042.2146 6427.0597 3888.1968 2089.0782 -40.2409 1092.6480 0.0000 23869.2718 4350.7711 47718.9993 297.6356 43368.2282 47767.1728 297.3762 LDB: ============= START OF LOAD BALANCING ============== 1371.55 LDB: ============== END OF LOAD BALANCING =============== 1371.55 LDB: =============== DONE WITH MIGRATION ================ 1371.55 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 6018.9422 6350.7656 3934.8760 2079.0389 -40.4898 1153.3830 0.0000 23925.3678 4270.1861 47692.0697 292.1228 43421.8837 47736.9217 297.6838 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 6005.5538 6518.0003 3924.5810 2038.2915 -41.2104 1061.9048 0.0000 23879.9373 4311.3766 47698.4348 294.9406 43387.0582 47743.0142 298.1174 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 6036.0441 6554.0030 3833.9143 2045.9784 -40.5054 1135.0850 0.0000 23866.1082 4275.4349 47706.0624 292.4819 43430.6275 47756.5583 298.5905 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 6023.6490 6454.6070 3902.7042 2068.7429 -42.3132 1141.9754 0.0000 23866.4109 4336.4000 47752.1763 296.6525 43415.7763 47796.3052 299.3541 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 6084.1892 6503.3782 3856.2096 2039.2406 -42.5630 1057.4511 0.0000 23883.7900 4401.8943 47783.5900 301.1330 43381.6957 47833.7893 300.2029 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 6123.5135 6224.8495 3899.3361 2082.1421 -41.8607 1101.4645 0.0000 23896.7527 4389.6892 47675.8871 300.2980 43286.1979 47731.1397 299.0262 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: 1371.02, 0.0138172/step Wall: 1379.73, 0.0139064/step, 0.390152 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 6103.1780 6364.3241 3905.3498 2077.1052 -43.5357 1071.2600 0.0000 23869.5015 4389.7630 47736.9458 300.3030 43347.1829 47782.3034 298.6565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE domain-step1.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 6071.9349 6434.5528 3891.0277 2050.5397 -42.8470 1112.6181 0.0000 23930.2706 4303.8743 47751.9711 294.4274 43448.0968 47799.3607 297.5235 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 6197.1006 6391.8368 3918.6295 2040.1882 -40.9694 1028.4335 0.0000 23868.9507 4395.6846 47799.8545 300.7081 43404.1699 47852.2858 300.1733 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 6109.6010 6444.7010 3855.2080 2097.2192 -40.0269 1112.3292 0.0000 23857.4812 4353.2220 47789.7346 297.8033 43436.5127 47834.9897 302.3037 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 6073.5566 6427.7237 3905.3635 2035.8122 -40.3580 1125.2400 0.0000 23827.3304 4414.6644 47769.3327 302.0065 43354.6683 47817.3791 302.7117 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 6185.4943 6387.4730 3909.6051 2064.1756 -40.6999 1071.5901 0.0000 23853.0092 4284.8402 47715.4877 293.1253 43430.6474 47763.2000 300.7024 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 6019.4469 6306.8753 3849.8394 2106.5066 -41.5604 1160.7790 0.0000 23870.6791 4383.5168 47656.0827 299.8757 43272.5659 47701.9601 299.1667 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 6097.8820 6342.2493 3848.2000 2114.3671 -40.3830 1131.0747 0.0000 23863.7641 4279.6200 47636.7743 292.7682 43357.1543 47679.9257 297.9462 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 6098.8626 6415.5774 3888.7970 2043.7755 -40.5535 1026.0387 0.0000 23851.6577 4339.9657 47624.1211 296.8964 43284.1554 47675.6510 297.1917 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 6148.8381 6406.4932 3882.4357 2051.6461 -39.0609 1035.7547 0.0000 23847.5156 4323.0836 47656.7062 295.7415 43333.6226 47708.6798 297.0069 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: 1384.8, 0.0137826/step Wall: 1393.6, 0.0138721/step, 0.385335 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 6101.7901 6403.3580 3853.1207 2024.6576 -40.3486 1129.5759 0.0000 23852.6047 4324.4302 47649.1884 295.8336 43324.7583 47697.8701 297.3315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE domain-step1.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 6044.7283 6421.2299 3834.4209 2091.0527 -40.3554 1056.1053 0.0000 23884.4913 4374.2392 47665.9122 299.2411 43291.6730 47720.4811 297.4940 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 6021.5205 6436.3976 3862.8742 2110.4910 -39.0680 1074.7122 0.0000 23856.1450 4303.3667 47626.4393 294.3927 43323.0726 47673.2645 295.8424 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 6145.8497 6394.9601 3846.9009 2079.7374 -41.3769 1086.5847 0.0000 23848.0278 4273.0305 47633.7143 292.3174 43360.6838 47687.6899 297.3840 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 6127.5029 6443.8783 3873.4545 2014.5973 -40.2478 1003.9312 0.0000 23867.7457 4335.7245 47626.5866 296.6063 43290.8621 47683.1376 297.3608 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 6018.1675 6344.9322 3894.6972 2075.2749 -40.0661 1158.4407 0.0000 23885.5325 4278.9711 47615.9500 292.7238 43336.9790 47660.0012 295.0110 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 6039.2406 6403.2162 3854.9829 2051.4768 -38.6377 1073.3436 0.0000 23864.2403 4363.8613 47611.7238 298.5311 43247.8626 47663.0255 296.2187 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 6059.5616 6393.8973 3883.7677 2120.1557 -39.8001 1116.5603 0.0000 23868.7504 4301.1828 47704.0757 294.2433 43402.8929 47748.0509 297.5850 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 6169.3911 6255.4327 3904.6536 2133.1588 -38.3511 1070.8220 0.0000 23836.8298 4395.3118 47727.2488 300.6826 43331.9370 47774.5508 299.6406 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 6032.7674 6384.7276 3865.2979 2101.1744 -40.3772 1084.8847 0.0000 23859.5581 4384.8062 47672.8390 299.9640 43288.0328 47715.9908 298.1608 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: 1398.37, 0.0135707/step Wall: 1407.26, 0.0136578/step, 0.375589 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 6071.2358 6422.5177 3853.2227 2037.2258 -40.6680 1058.3489 0.0000 23879.6599 4367.3373 47648.8802 298.7689 43281.5429 47701.1803 297.5150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE domain-step1.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 6048.2556 6356.2783 3847.5355 2068.4202 -42.3425 1129.5222 0.0000 23916.4509 4371.7446 47695.8649 299.0704 43324.1203 47739.3306 299.2692 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 6127.5202 6416.3349 3831.8340 2014.6982 -41.6524 1048.6968 0.0000 23926.1336 4321.1456 47644.7109 295.6089 43323.5653 47697.0131 297.3317 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 5994.5614 6517.1582 3795.5696 2085.0965 -40.1612 1105.8667 0.0000 23902.5244 4255.2049 47615.8205 291.0980 43360.6156 47656.8534 296.0144 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 6175.8148 6355.2286 3860.7251 2086.4693 -40.1949 1015.8996 0.0000 23916.9924 4293.4451 47664.3800 293.7140 43370.9349 47713.2525 295.6033 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 6047.8371 6370.5598 3825.9076 2051.6023 -40.8739 1117.1334 0.0000 23936.7040 4327.1252 47635.9954 296.0180 43308.8702 47673.8402 296.5069 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 6059.0512 6401.9249 3870.4635 2067.9292 -41.2323 1037.5755 0.0000 23903.0783 4339.3508 47638.1410 296.8544 43298.7902 47690.0408 295.8608 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 6093.3174 6393.1015 3871.7385 2080.1720 -41.5869 1066.7187 0.0000 23870.3425 4306.1353 47639.9389 294.5821 43333.8036 47686.3393 296.4431 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 6076.1866 6253.5491 3819.9297 2097.5416 -41.0820 1160.8548 0.0000 23845.2793 4456.6233 47668.8824 304.8770 43212.2591 47714.7988 298.8011 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 6139.9599 6398.0096 3841.0013 2071.0349 -39.9295 1047.4302 0.0000 23846.9624 4358.3178 47662.7867 298.1519 43304.4689 47713.4644 297.8852 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: 1412.11, 0.0137465/step Wall: 1421.1, 0.0138344/step, 0.376602 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 6081.8694 6448.9499 3870.8739 2035.3793 -40.4562 1073.7186 0.0000 23864.0089 4356.3019 47690.6457 298.0140 43334.3438 47745.6653 297.3506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE domain-step1.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 6014.8687 6487.6034 3907.4849 2032.4074 -40.2665 1108.7643 0.0000 23835.6876 4344.7372 47691.2870 297.2228 43346.5498 47740.6064 299.1656 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 6067.5217 6428.4693 3836.5129 1984.3688 -40.6435 1101.5468 0.0000 23910.9755 4396.7468 47685.4983 300.7808 43288.7516 47729.6993 297.8704 LDB: ============= START OF LOAD BALANCING ============== 1425.29 LDB: ============== END OF LOAD BALANCING =============== 1425.29 LDB: =============== DONE WITH MIGRATION ================ 1425.29 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 6132.2795 6380.8573 3871.1193 2063.8847 -40.2335 1068.7996 0.0000 23914.1816 4327.5994 47718.4880 296.0504 43390.8886 47768.8385 297.7730 LDB: ============= START OF LOAD BALANCING ============== 1426.66 LDB: ============== END OF LOAD BALANCING =============== 1426.66 LDB: =============== DONE WITH MIGRATION ================ 1426.66 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 6008.3604 6458.7324 3889.7334 2044.8578 -40.5680 1113.4320 0.0000 23905.8865 4332.1648 47712.5991 296.3628 43380.4343 47760.4539 299.5747 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 6044.8330 6416.4726 3905.6930 2053.0737 -42.6319 1138.0067 0.0000 23884.9483 4358.1700 47758.5655 298.1418 43400.3954 47802.8036 300.1281 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 6137.9534 6380.6081 3897.9359 2081.4957 -40.3318 1064.2479 0.0000 23870.0501 4353.1405 47745.0998 297.7977 43391.9593 47792.1394 300.6093 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 6070.6647 6412.8953 3901.2924 2055.3981 -42.5506 1121.0178 0.0000 23861.7718 4408.1460 47788.6355 301.5606 43380.4895 47834.3776 300.3937 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 6166.6169 6412.9559 3909.8650 2049.1393 -41.4076 1073.5935 0.0000 23883.1212 4302.1586 47756.0427 294.3100 43453.8841 47801.2271 301.1658 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 6160.6874 6357.9934 3882.6606 2073.7978 -41.8543 1056.9380 0.0000 23890.7965 4380.1594 47761.1787 299.6461 43381.0193 47815.3173 299.7756 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: 1426.58, 0.0144665/step Wall: 1435.66, 0.0145598/step, 0.392306 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 6072.2541 6440.3798 3865.2398 2081.0987 -41.1831 1148.6107 0.0000 23866.1345 4388.9483 47821.4827 300.2473 43432.5344 47865.9788 301.1486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE domain-step1.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 6007.6772 6513.5092 3891.6697 2046.7772 -42.7342 1125.7266 0.0000 23867.1140 4361.0145 47770.7542 298.3364 43409.7397 47811.5649 301.5232 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 6156.9022 6382.8256 3878.6927 2102.4511 -40.4740 1106.8810 0.0000 23875.7690 4322.8234 47785.8712 295.7237 43463.0477 47836.4286 299.9824 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 6148.0235 6429.2297 3864.0026 2120.2747 -41.7318 1035.7227 0.0000 23875.3481 4318.1482 47749.0177 295.4039 43430.8694 47796.6703 300.1234 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 6134.2880 6506.1790 3872.1665 2033.1454 -43.1240 1027.3234 0.0000 23861.6609 4324.7218 47716.3610 295.8536 43391.6392 47765.8889 299.1188 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 6132.0597 6443.4965 3842.7138 2011.3543 -42.9490 1147.0819 0.0000 23852.1068 4397.7270 47783.5911 300.8479 43385.8641 47830.8507 300.6893 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 6122.7305 6516.0508 3843.1106 2058.1284 -42.1798 1057.1882 0.0000 23854.6189 4401.4756 47811.1233 301.1043 43409.6477 47859.6803 302.5345 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 6129.3720 6521.7865 3842.7651 2023.5895 -41.7221 1063.1614 0.0000 23872.2117 4373.4589 47784.6229 299.1877 43411.1641 47836.1308 300.3787 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 6082.9221 6431.6112 3840.5293 2057.9580 -40.5061 1087.1379 0.0000 23858.1099 4462.2024 47779.9646 305.2586 43317.7622 47830.1545 300.8697 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 6007.6376 6467.1487 3864.4050 2034.1856 -42.1761 1099.6859 0.0000 23885.8936 4405.9247 47722.7050 301.4087 43316.7803 47769.9994 300.1466 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: 1441.74, 0.0151585/step Wall: 1450.91, 0.015255/step, 0.4068 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 6077.4950 6396.2450 3867.9562 2105.9837 -42.5915 1048.7767 0.0000 23875.4071 4393.9242 47723.1964 300.5877 43329.2722 47765.9046 298.4537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE domain-step1.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 6142.0010 6353.0944 3825.1732 2077.1857 -42.4362 1118.1311 0.0000 23866.8107 4333.8400 47673.7998 296.4774 43339.9598 47722.9867 297.7101 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 6076.6073 6363.3521 3785.7295 2039.8114 -41.6572 1145.8201 0.0000 23901.5836 4406.5887 47677.8356 301.4541 43271.2469 47721.6804 297.7428 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 6035.6947 6427.5186 3856.1081 2065.4807 -41.8101 1124.1849 0.0000 23894.5280 4365.7601 47727.4651 298.6610 43361.7050 47770.8426 298.7441 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 6138.9959 6414.4687 3877.1895 2065.6203 -40.9103 1101.9456 0.0000 23859.2964 4362.5747 47779.1808 298.4431 43416.6061 47828.7085 299.9485 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 6155.2615 6490.2713 3845.4770 2061.6002 -41.4754 1045.1328 0.0000 23862.3632 4357.5995 47776.2301 298.1027 43418.6306 47823.8722 302.5249 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 6097.3898 6429.6186 3825.0247 2037.3097 -42.6541 1143.9668 0.0000 23883.4764 4477.9433 47852.0752 306.3354 43374.1319 47903.0335 300.8381 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 6103.0600 6475.8223 3849.0931 2033.2625 -42.2698 1127.0914 0.0000 23897.8811 4395.3366 47839.2773 300.6843 43443.9407 47883.8440 303.5574 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 6089.4126 6363.1027 3866.8899 2087.2377 -42.7983 1133.0694 0.0000 23911.0188 4389.6255 47797.5583 300.2936 43407.9328 47846.4255 302.5832 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 6084.4780 6435.1678 3903.5885 2068.2692 -42.8457 1159.7057 0.0000 23881.3365 4356.4263 47846.1260 298.0225 43489.6998 47894.5223 302.2870 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: 1456.8, 0.0150633/step Wall: 1466.07, 0.0151591/step, 0.400033 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 6097.5417 6446.6534 3868.1245 2010.5275 -41.7566 1210.2379 0.0000 23887.0916 4404.3376 47882.7577 301.3001 43478.4201 47927.3360 303.5513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE domain-step1.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 6228.3822 6321.0075 3884.8070 2159.4944 -42.6082 1013.1746 0.0000 23954.7282 4440.0072 47958.9929 303.7402 43518.9857 48013.7317 305.3214 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 6156.9296 6382.0672 3864.6831 2104.4410 -43.5357 1099.4788 0.0000 23910.3052 4417.8016 47892.1707 302.2212 43474.3692 47933.6155 304.8218 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 6083.9697 6525.1629 3859.9218 2029.0329 -41.8363 1133.5107 0.0000 23910.5690 4381.5058 47881.8363 299.7382 43500.3306 47927.9234 305.8212 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 6166.9009 6293.6693 3859.4470 2079.4873 -39.9204 1160.2745 0.0000 23897.3256 4368.6951 47785.8793 298.8618 43417.1842 47838.7592 301.2652 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 6186.9628 6299.0759 3882.6971 2108.2710 -40.9210 1045.3847 0.0000 23882.1494 4364.8488 47728.4687 298.5987 43363.6199 47776.5616 298.8051 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 6028.8935 6382.4210 3871.7926 2028.8322 -41.6984 1078.5533 0.0000 23911.2230 4393.9966 47654.0140 300.5927 43260.0173 47699.2773 297.6341 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 6017.4952 6418.7289 3853.2467 2046.7716 -41.7476 1147.5436 0.0000 23915.7677 4324.8630 47682.6691 295.8633 43357.8061 47729.7796 296.6600 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 6201.8856 6434.2127 3883.9972 2023.0142 -42.2695 1029.6660 0.0000 23862.5656 4348.5763 47741.6481 297.4855 43393.0718 47789.8531 299.3242 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 6064.9027 6391.8873 3878.4076 2040.9803 -40.7187 1158.2892 0.0000 23827.1968 4426.6554 47747.6006 302.8269 43320.9452 47794.9591 299.7239 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: 1470.21, 0.013408/step Wall: 1479.56, 0.0134936/step, 0.352334 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 6103.4574 6414.7611 3833.0468 2104.6122 -40.7845 1082.2986 0.0000 23797.5171 4371.9320 47666.8406 299.0832 43294.9086 47716.2943 299.1465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE domain-step1.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 6063.6041 6488.5461 3877.3433 2026.4048 -41.0526 1146.1404 0.0000 23813.7851 4373.9320 47748.7034 299.2201 43374.7713 47793.7317 299.8872 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 6072.5707 6498.6195 3918.7815 2053.4538 -41.5714 1077.9419 0.0000 23827.3473 4368.5553 47775.6987 298.8522 43407.1434 47821.7565 301.1673 LDB: ============= START OF LOAD BALANCING ============== 1483.72 LDB: ============== END OF LOAD BALANCING =============== 1483.72 LDB: =============== DONE WITH MIGRATION ================ 1483.72 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 6077.4522 6456.3428 3929.4852 2010.7859 -41.9572 1125.4242 0.0000 23812.9667 4399.3333 47769.8330 300.9577 43370.4998 47816.3484 300.6103 LDB: ============= START OF LOAD BALANCING ============== 1485.09 LDB: ============== END OF LOAD BALANCING =============== 1485.09 LDB: =============== DONE WITH MIGRATION ================ 1485.09 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 6080.8005 6361.9320 3899.5736 2098.4891 -41.7305 1128.2377 0.0000 23842.6307 4354.6476 47724.5806 297.9008 43369.9331 47770.7701 300.5935 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 6020.5032 6431.2501 3921.0133 2085.3177 -42.4973 1118.0028 0.0000 23839.8682 4369.8029 47743.2608 298.9376 43373.4579 47789.5381 299.7742 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 6152.7116 6356.1930 3905.2459 2097.0426 -43.3248 1102.4855 0.0000 23825.5064 4351.8241 47747.6844 297.7077 43395.8603 47794.9032 299.8538 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 6141.7652 6415.3350 3884.5443 2093.9383 -42.5879 1068.0702 0.0000 23817.4078 4323.9529 47702.4259 295.8010 43378.4729 47750.0107 299.7866 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 6087.5313 6398.8784 3949.7528 2077.0975 -40.8899 1045.0387 0.0000 23845.2840 4350.5849 47713.2777 297.6229 43362.6928 47759.3701 298.6659 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 6132.7068 6367.5906 3892.3739 2118.8600 -41.2107 1105.2197 0.0000 23819.2623 4304.3912 47699.1937 294.4628 43394.8025 47745.8892 298.2069 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: 1483.68, 0.0134735/step Wall: 1493.12, 0.013558/step, 0.350249 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 6057.0316 6409.8065 3905.1300 2040.4613 -40.4032 1194.5778 0.0000 23829.4214 4353.1555 47749.1810 297.7987 43396.0255 47796.7954 300.0419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE domain-step1.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 6085.1881 6459.6482 3907.7085 2025.3128 -41.0660 1095.9854 0.0000 23837.4091 4362.5509 47732.7369 298.4415 43370.1860 47781.1932 298.9107 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 6105.6653 6402.5929 3896.5328 2101.4597 -42.3567 1065.4204 0.0000 23817.1209 4405.7589 47752.1942 301.3973 43346.4353 47808.3787 298.7793 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 6112.9391 6497.1774 3861.8832 2052.7549 -43.4461 1032.1149 0.0000 23811.6007 4419.2357 47744.2599 302.3193 43325.0242 47793.3094 300.2780 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 6083.5310 6335.4687 3898.9661 2111.5804 -42.2687 1137.4997 0.0000 23822.3478 4383.5716 47730.6966 299.8795 43347.1250 47779.0613 299.7893 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 6028.8359 6459.1271 3897.7681 2100.5753 -41.5908 1057.3129 0.0000 23829.8413 4315.6496 47647.5194 295.2330 43331.8698 47699.5886 297.3387 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 6050.5265 6362.1143 3923.8170 2064.8607 -40.5889 1078.3449 0.0000 23850.1367 4356.7413 47645.9525 298.0440 43289.2112 47696.9094 296.7659 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 6066.8489 6313.2976 3915.2590 2082.4169 -40.7394 1110.5221 0.0000 23840.9809 4389.8670 47678.4530 300.3102 43288.5860 47727.2533 296.4175 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 6086.8892 6415.6610 3892.3655 2025.1277 -40.6885 1121.1610 0.0000 23852.0031 4312.5030 47665.0219 295.0177 43352.5190 47711.0463 297.0884 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 6077.2706 6366.0690 3896.2409 2062.3020 -40.9438 1073.0307 0.0000 23850.0840 4331.6834 47615.7368 296.3298 43284.0534 47665.8011 297.6495 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: 1497.76, 0.0140769/step Wall: 1507.28, 0.0141598/step, 0.36186 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 6078.6695 6356.0490 3872.4933 2150.0206 -40.8249 1033.5921 0.0000 23846.6442 4294.7900 47591.4338 293.8060 43296.6439 47639.1208 295.8150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE domain-step1.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 6143.1630 6384.5388 3873.6039 2039.3822 -40.2205 1019.0923 0.0000 23840.6579 4282.9429 47543.1606 292.9955 43260.2177 47590.3592 294.8001 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 6109.5934 6218.8930 3861.3612 2061.1169 -42.2903 1116.5311 0.0000 23881.0716 4364.9155 47571.1923 298.6032 43206.2768 47621.1946 295.4081 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 6126.8186 6355.5210 3855.8420 2083.7306 -41.3651 1086.7812 0.0000 23872.1625 4286.1258 47625.6165 293.2132 43339.4907 47665.3556 295.3143 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 6024.5739 6376.8925 3889.3833 2160.4690 -40.5692 1133.3968 0.0000 23854.1560 4309.1203 47707.4226 294.7863 43398.3022 47752.4628 298.7790 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 6086.5286 6443.4263 3849.9881 2071.9973 -42.0593 1070.6767 0.0000 23843.9119 4292.9578 47617.4274 293.6806 43324.4696 47662.1199 296.9412 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 6019.7965 6425.7924 3872.0314 2069.3387 -42.7046 1092.0613 0.0000 23858.7052 4290.2179 47585.2388 293.4932 43295.0209 47630.9014 296.5431 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 6038.5633 6329.7450 3875.6311 2125.8674 -42.5054 1121.3408 0.0000 23886.1080 4321.9779 47656.7281 295.6659 43334.7502 47695.5037 297.1978 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 6062.4257 6373.3198 3897.6295 2101.4899 -42.3837 1107.4485 0.0000 23853.7420 4318.8274 47672.4992 295.4504 43353.6717 47718.6937 296.6636 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 6096.5271 6427.6048 3880.2510 2041.1270 -42.2425 1114.5423 0.0000 23878.5395 4284.9952 47681.3444 293.1359 43396.3492 47727.3875 297.5011 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: 1511.28, 0.013517/step Wall: 1520.89, 0.0136032/step, 0.343858 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 6138.4736 6383.9323 3859.7386 2082.8943 -41.9843 1035.5264 0.0000 23882.6881 4342.5580 47683.8271 297.0738 43341.2691 47735.8621 299.5034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE domain-step1.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 6079.0488 6476.3385 3830.6868 2059.6397 -42.0631 1036.0368 0.0000 23856.1653 4274.1336 47569.9863 292.3929 43295.8527 47615.6177 297.0505 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 6098.8687 6338.4693 3852.7286 2079.9220 -42.2010 1077.5482 0.0000 23855.7891 4349.1950 47610.3198 297.5278 43261.1248 47658.6801 295.4683 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 6118.5511 6324.0642 3879.1442 2121.5799 -41.9680 1130.5239 0.0000 23828.9342 4278.1621 47638.9915 292.6684 43360.8294 47692.3537 296.1693 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 6088.7430 6466.8444 3858.0248 2081.5819 -41.4199 1050.9080 0.0000 23832.6781 4322.8965 47660.2568 295.7287 43337.3603 47710.2174 297.5376 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 6049.1428 6376.6718 3828.5493 2100.1435 -41.0004 1090.0952 0.0000 23835.7132 4365.7577 47605.0731 298.6608 43239.3155 47656.3091 296.2488 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 6061.1057 6450.2650 3845.2338 2053.6098 -41.9502 1068.5123 0.0000 23828.6923 4302.4844 47567.9532 294.3323 43265.4688 47614.1587 296.4698 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 6040.6496 6339.9413 3864.0578 2110.1137 -41.9688 1179.7867 0.0000 23808.3169 4335.9652 47636.8624 296.6228 43300.8972 47681.0904 295.3865 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 6058.3361 6305.1196 3892.0116 2104.3251 -41.1871 1148.2927 0.0000 23838.0567 4396.8092 47701.7639 300.7851 43304.9547 47758.7035 296.9184 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 6089.2272 6395.0300 3903.3559 2071.0198 -39.9786 1030.5036 0.0000 23840.8005 4357.5513 47647.5097 298.0995 43289.9584 47701.7839 298.9566 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: 1524.59, 0.0133127/step Wall: 1534.28, 0.0133957/step, 0.334892 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 6110.7241 6338.6773 3863.5374 2044.4300 -40.9366 1124.2235 0.0000 23824.0439 4343.7711 47608.4705 297.1568 43264.6994 47657.1282 297.3438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE domain-step1.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 5998.6911 6490.9353 3896.5326 2062.2732 -39.6914 1089.8817 0.0000 23839.6793 4286.4373 47624.7391 293.2346 43338.3018 47677.0395 296.0866 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 6027.9869 6399.6081 3863.5738 2072.4747 -40.9266 1123.2006 0.0000 23837.3116 4306.1678 47589.3968 294.5843 43283.2290 47629.9989 296.5347 LDB: ============= START OF LOAD BALANCING ============== 1538.45 LDB: ============== END OF LOAD BALANCING =============== 1538.45 LDB: =============== DONE WITH MIGRATION ================ 1538.45 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 6037.2747 6369.9862 3891.7891 2072.9288 -41.6720 1125.1749 0.0000 23845.8959 4312.2388 47613.6165 294.9996 43301.3777 47666.8299 297.9575 LDB: ============= START OF LOAD BALANCING ============== 1539.81 LDB: ============== END OF LOAD BALANCING =============== 1539.81 LDB: =============== DONE WITH MIGRATION ================ 1539.81 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 6115.5913 6395.7487 3848.7334 2031.6565 -41.1609 1039.2147 0.0000 23892.6910 4311.6642 47594.1388 294.9603 43282.4746 47639.5255 296.4296 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 6029.3412 6460.6554 3890.5896 2012.4222 -41.0410 1094.6470 0.0000 23866.9477 4308.1082 47621.6703 294.7171 43313.5620 47669.1717 295.6103 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 6009.6739 6433.9660 3843.0690 2065.5689 -41.7783 1066.3059 0.0000 23867.2855 4392.7653 47636.8563 300.5084 43244.0910 47684.0547 297.5416 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 6091.3462 6360.0580 3879.3218 2046.8137 -42.3959 1128.8370 0.0000 23824.2077 4317.9244 47606.1129 295.3886 43288.1886 47645.7442 296.2134 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 6034.0660 6380.0598 3895.4337 2052.2999 -43.1958 1120.3714 0.0000 23864.1769 4334.7220 47637.9340 296.5377 43303.2120 47683.0740 298.0351 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 6072.0562 6402.6313 3842.4045 2108.4177 -41.1812 1041.6304 0.0000 23851.7986 4350.6987 47628.4564 297.6307 43277.7577 47676.7341 297.8520 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: 1538.01, 0.0134199/step Wall: 1547.79, 0.0135048/step, 0.333868 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 6022.6260 6362.5613 3845.5806 2029.7500 -41.6575 1052.2185 0.0000 23879.0589 4406.2588 47556.3967 301.4315 43150.1378 47609.3408 296.2497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE domain-step1.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 6022.6590 6471.4859 3858.1502 2039.0811 -40.9998 1122.3893 0.0000 23855.3629 4266.8827 47595.0113 291.8968 43328.1286 47643.1899 296.1894 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 6156.7293 6381.1696 3857.5125 2064.2127 -41.6366 1050.5117 0.0000 23837.0595 4330.5876 47636.1464 296.2549 43305.5588 47685.7022 298.5077 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 6019.4132 6445.0912 3877.2453 2067.1229 -41.6619 1104.1611 0.0000 23837.6113 4353.8514 47662.8345 297.8463 43308.9831 47709.3687 296.8562 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 6077.4941 6228.7640 3915.2594 2097.8800 -42.5794 1159.1623 0.0000 23902.4724 4301.2427 47639.6953 294.2474 43338.4526 47676.7074 297.1104 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 6096.8316 6375.9372 3872.6131 2035.0720 -42.3091 1171.0181 0.0000 23839.6100 4367.4385 47716.2115 298.7758 43348.7729 47760.3061 297.9130 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 6062.3762 6506.7004 3890.5958 2056.9848 -41.1966 1086.3657 0.0000 23781.9162 4381.8135 47725.5562 299.7592 43343.7426 47772.3195 300.4433 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 6070.5095 6331.3866 3907.0307 2091.3554 -42.4863 1064.8822 0.0000 23860.6898 4380.2933 47663.6612 299.6552 43283.3679 47712.3839 298.6600 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 6051.0942 6415.5848 3875.9473 2100.6137 -42.4837 1122.1995 0.0000 23846.6608 4385.4502 47755.0669 300.0080 43369.6167 47799.4584 300.1195 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 6093.0327 6413.0819 3870.8318 2030.4523 -41.3113 1086.7673 0.0000 23863.4742 4394.5258 47710.8546 300.6289 43316.3288 47760.0940 299.7225 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: 1551.38, 0.0133655/step Wall: 1561.23, 0.0134472/step, 0.328709 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 5997.2629 6354.5066 3907.2125 2096.6828 -40.9734 1050.5198 0.0000 23885.8480 4409.4284 47660.4878 301.6484 43251.0594 47716.8610 299.2042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE domain-step1.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 6041.5944 6425.3218 3914.5248 2068.8754 -40.2455 1115.1673 0.0000 23874.9353 4314.1487 47714.3223 295.1303 43400.1735 47758.7051 297.0025 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 6049.2542 6291.6758 3905.3089 2074.7572 -40.5563 1212.5450 0.0000 23853.7893 4418.2313 47765.0054 302.2506 43346.7741 47810.5213 300.3336 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 6050.3119 6438.5175 3904.1317 2132.9527 -40.9209 1065.5218 0.0000 23815.5768 4393.0833 47759.1747 300.5302 43366.0914 47804.5787 299.9122 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 6090.1716 6339.3186 3917.5955 2097.3958 -40.5415 1109.0093 0.0000 23870.2619 4367.8219 47751.0331 298.8021 43383.2112 47800.3201 300.8129 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 6089.7074 6311.3856 3903.2424 2118.5367 -40.8222 1150.8793 0.0000 23855.4378 4405.5018 47793.8688 301.3797 43388.3670 47841.5709 301.9856 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 6071.6658 6486.8876 3921.4861 2053.0776 -39.8720 1093.2510 0.0000 23851.4434 4297.6277 47735.5671 294.0001 43437.9394 47779.5002 302.1385 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 6050.3773 6399.5900 3889.6145 2089.2233 -40.9201 1105.4287 0.0000 23842.5078 4343.7912 47679.6127 297.1581 43335.8215 47731.8539 299.7614 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 6157.3480 6330.3614 3866.6474 2122.6806 -40.2117 1098.7955 0.0000 23853.9689 4352.3371 47741.9273 297.7427 43389.5902 47785.1642 299.1427 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 6116.5441 6265.4381 3901.9452 2115.1774 -41.1080 1082.6786 0.0000 23873.1958 4451.0384 47764.9095 304.4949 43313.8711 47816.1913 299.5423 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: 1564.79, 0.0134153/step Wall: 1574.73, 0.0135022/step, 0.326304 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 6055.7424 6354.1985 3897.6226 2108.6376 -39.8108 1122.5310 0.0000 23873.3489 4373.8149 47746.0851 299.2120 43372.2703 47791.7862 303.0890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE domain-step1.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 6037.9595 6500.7914 3894.8294 1978.5245 -41.4715 1171.4427 0.0000 23831.1719 4373.2375 47746.4853 299.1725 43373.2478 47792.5171 300.7547 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 5965.7020 6365.2396 3922.5085 2072.8506 -40.0988 1135.9085 0.0000 23880.2490 4412.8728 47715.2321 301.8840 43302.3593 47760.8408 300.2029 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 6080.2759 6383.8152 3868.9427 2114.4947 -40.7278 1036.3171 0.0000 23840.1857 4380.5966 47663.9002 299.6760 43283.3036 47711.3188 297.6023 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 6137.2237 6272.4456 3893.7364 2130.1616 -40.5055 1109.2036 0.0000 23881.9379 4276.4516 47660.6548 292.5514 43384.2033 47705.0110 296.8773 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 6009.0433 6383.8230 3867.2460 2087.9397 -41.3061 1137.2419 0.0000 23859.2972 4369.0917 47672.3768 298.8889 43303.2850 47719.5466 297.6048 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 6059.5937 6337.5956 3914.8764 2096.8624 -42.8976 1157.3500 0.0000 23853.3403 4281.5300 47658.2508 292.8988 43376.7208 47699.3292 296.9911 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 6113.8610 6368.6511 3889.2263 2126.8858 -41.7578 985.6040 0.0000 23854.1327 4317.9200 47614.5232 295.3883 43296.6031 47664.3974 296.5735 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 6039.7711 6447.5040 3864.5377 2069.0929 -41.4683 1028.6989 0.0000 23865.8373 4275.1483 47549.1218 292.4623 43273.9736 47597.2096 296.3078 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 5986.2995 6356.6584 3863.6010 2089.0011 -41.4283 1076.8267 0.0000 23834.9711 4442.5030 47608.4325 303.9110 43165.9295 47659.3445 295.6524 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: 1578, 0.0132113/step Wall: 1588.03, 0.0132967/step, 0.317643 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 6090.9678 6360.4371 3881.4924 2028.8377 -40.5424 1085.8139 0.0000 23864.5040 4319.9669 47591.4774 295.5283 43271.5105 47636.0018 297.2131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE domain-step1.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 6099.3954 6400.4105 3858.7178 2065.3825 -39.6659 1019.5963 0.0000 23890.5197 4306.5197 47600.8760 294.6084 43294.3563 47644.1590 296.1807 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 6139.2034 6345.6615 3880.3239 2093.4974 -41.7433 1044.8681 0.0000 23842.2729 4302.9926 47607.0765 294.3671 43304.0838 47656.8883 296.2176 LDB: ============= START OF LOAD BALANCING ============== 1592.12 LDB: ============== END OF LOAD BALANCING =============== 1592.12 LDB: =============== DONE WITH MIGRATION ================ 1592.12 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 6024.8203 6481.9967 3878.2351 2059.3461 -41.3681 1083.8762 0.0000 23824.9629 4320.9913 47632.8606 295.5984 43311.8693 47677.9321 297.1694 LDB: ============= START OF LOAD BALANCING ============== 1593.43 LDB: ============== END OF LOAD BALANCING =============== 1593.43 LDB: =============== DONE WITH MIGRATION ================ 1593.43 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 6045.6955 6488.3916 3871.1435 2059.0905 -41.7469 1129.0672 0.0000 23833.9078 4304.0983 47689.6475 294.4427 43385.5492 47734.7540 298.4389 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 6035.2514 6467.8719 3876.8397 2008.9043 -39.7696 1118.4780 0.0000 23843.4805 4379.6528 47690.7090 299.6114 43311.0562 47736.0473 297.5388 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 5993.1669 6526.3394 3839.4252 2107.0427 -39.4990 1090.4078 0.0000 23828.1760 4358.4496 47703.5086 298.1609 43345.0591 47747.9552 299.0861 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 6122.4873 6341.9482 3888.5363 2088.1972 -39.7811 1031.2093 0.0000 23840.1968 4413.6747 47686.4687 301.9388 43272.7940 47740.4923 299.0104 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 6114.8347 6373.1249 3910.3430 2059.3075 -40.7964 1100.2182 0.0000 23828.2001 4330.6004 47675.8325 296.2557 43345.2321 47723.7884 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 6007.0179 6397.0011 3965.0167 2028.1115 -42.4145 1157.0287 0.0000 23782.7676 4306.0153 47600.5442 294.5739 43294.5290 47650.3694 297.3629 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: 1591.07, 0.0130654/step Wall: 1601.18, 0.0131483/step, 0.310445 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 6055.4771 6376.1852 3855.0780 2084.2687 -40.9590 1093.6704 0.0000 23817.3068 4321.4330 47562.4601 295.6286 43241.0271 47607.0464 294.8310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE domain-step1.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 6071.9449 6434.3421 3860.3756 2072.1858 -40.6504 1090.5885 0.0000 23846.4935 4277.9162 47613.1961 292.6516 43335.2799 47660.6148 295.8181 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 5977.5182 6337.6146 3963.4499 2094.1635 -41.5534 1122.0483 0.0000 23858.4023 4294.0256 47605.6691 293.7537 43311.6435 47652.1362 296.8937 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 6017.6649 6449.5307 3862.4154 2081.9074 -41.0996 1170.1204 0.0000 23856.6840 4273.2238 47670.4472 292.3306 43397.2233 47718.2091 297.3958 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 6036.3747 6357.8445 3904.8288 2051.9171 -41.8546 1119.1917 0.0000 23846.9763 4389.5789 47664.8574 300.2905 43275.2785 47709.4136 298.7604 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 6109.5505 6371.4964 3906.6826 2075.5440 -42.1668 1118.4309 0.0000 23798.8747 4312.1866 47650.5988 294.9961 43338.4122 47701.3664 297.7235 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 6069.6221 6459.9094 3920.6317 2043.3513 -40.7660 1047.3883 0.0000 23797.8396 4396.3218 47694.2982 300.7517 43297.9764 47746.9479 299.4235 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 6063.3908 6408.3821 3900.5671 2058.5593 -40.5157 1147.4209 0.0000 23785.0086 4385.8707 47708.6839 300.0368 43322.8133 47754.0093 299.5194 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 6078.6292 6382.7866 3929.7048 2064.7257 -40.8542 1103.4631 0.0000 23806.6037 4333.3681 47658.4270 296.4451 43325.0588 47705.2026 296.9870 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 6061.5700 6340.8668 3898.0318 2124.3110 -40.8272 1141.9268 0.0000 23816.9943 4365.6168 47708.4903 298.6512 43342.8734 47759.6320 298.2311 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: 1604.4, 0.0133306/step Wall: 1614.6, 0.0134172/step, 0.313067 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 6070.4527 6412.5096 3895.7142 2045.3950 -39.4455 1079.8939 0.0000 23827.1152 4366.3675 47658.0025 298.7026 43291.6350 47711.7425 298.9773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE domain-step1.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 6129.0733 6385.5197 3921.5130 2067.1759 -41.3473 1051.5400 0.0000 23835.1200 4342.3410 47690.9356 297.0589 43348.5946 47736.1823 297.8677 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 6099.3167 6393.6315 3914.3912 2059.8697 -39.7309 1064.3259 0.0000 23830.4829 4366.4194 47688.7065 298.7061 43322.2871 47735.9845 298.3635 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 6147.5731 6320.9631 3909.1377 2081.1879 -40.1120 1047.6473 0.0000 23821.6768 4435.2884 47723.3623 303.4174 43288.0739 47776.1386 299.8770 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 6025.8112 6485.8656 3904.9876 2071.2538 -40.2671 1122.0967 0.0000 23777.1198 4389.0483 47735.9160 300.2542 43346.8678 47783.1594 300.5294 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 6035.4518 6412.6329 3943.6886 2055.3556 -40.8862 1135.2439 0.0000 23816.4020 4394.0153 47751.9040 300.5940 43357.8886 47798.7523 300.0775 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 6139.0419 6399.2463 3926.8737 2072.1187 -40.3873 1064.1820 0.0000 23855.2418 4405.6622 47821.9793 301.3907 43416.3171 47875.9950 301.4646 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 6117.8828 6424.8652 3932.0575 2078.2664 -40.2276 1039.5729 0.0000 23827.2574 4428.7939 47808.4685 302.9731 43379.6745 47860.4647 304.2179 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 6047.9086 6346.4761 3908.7680 2090.5230 -39.9560 1144.4094 0.0000 23854.5726 4448.7781 47801.4799 304.3403 43352.7019 47842.2301 303.2383 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 6117.7564 6405.7872 3893.4815 2122.9910 -40.1170 1101.5225 0.0000 23840.3077 4344.5593 47786.2884 297.2107 43441.7292 47831.9048 302.2259 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: 1617.76, 0.0133571/step Wall: 1628.04, 0.0134433/step, 0.309944 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 6091.8218 6421.5320 3889.2695 2118.4414 -40.9598 1091.7073 0.0000 23779.4470 4342.1446 47693.4038 297.0455 43351.2592 47735.0338 300.0827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE domain-step1.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 6075.7643 6339.4760 3915.3760 2102.2356 -41.4385 1033.5444 0.0000 23862.1363 4399.6855 47686.7797 300.9818 43287.0941 47739.1673 299.6037 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 6115.4199 6383.4010 3898.5831 2085.2424 -40.5507 1078.4162 0.0000 23806.4834 4341.3894 47668.3847 296.9938 43326.9953 47725.9118 299.6583 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 6060.3871 6483.1728 3906.8955 2078.8275 -43.3288 1007.8957 0.0000 23845.1401 4331.4648 47670.4547 296.3149 43338.9898 47720.7961 299.6121 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 6030.1818 6428.2320 3898.0406 2110.4201 -41.3605 1084.4801 0.0000 23839.6625 4364.6394 47714.2959 298.5843 43349.6566 47756.4864 299.5033 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 6025.5849 6351.7147 3902.2394 2075.3050 -41.2578 1109.3479 0.0000 23876.2875 4401.0302 47700.2518 301.0738 43299.2215 47751.7170 300.0313 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 6061.5163 6375.1069 3874.9354 2102.8981 -42.2349 1070.6123 0.0000 23850.0538 4367.9295 47660.8173 298.8094 43292.8878 47705.2856 299.1357 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 6015.5242 6375.5844 3926.9368 2074.5438 -41.5360 1086.7848 0.0000 23861.0824 4393.0108 47691.9313 300.5252 43298.9205 47738.9287 298.0054 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 6090.0605 6450.1683 3915.8524 2065.5889 -43.3274 1085.6913 0.0000 23812.8181 4333.8539 47710.7059 296.4783 43376.8521 47753.0183 299.7907 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 6060.4140 6352.2268 3874.7646 2093.6257 -42.0686 1077.5121 0.0000 23860.2025 4429.4002 47706.0772 303.0146 43276.6771 47756.2931 299.6796 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: 1631.21, 0.0134488/step Wall: 1641.58, 0.0135369/step, 0.308341 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 6087.6918 6368.5827 3892.2679 2051.6131 -43.2757 1068.7530 0.0000 23855.4945 4345.6895 47626.8169 297.2880 43281.1274 47674.3928 299.5388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE domain-step1.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 6167.2034 6262.8032 3892.1853 2118.9425 -41.4116 1052.5757 0.0000 23853.0868 4285.7918 47591.1772 293.1904 43305.3854 47642.4490 296.3972 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 6101.2757 6397.1909 3863.9390 2051.8978 -42.5506 1078.9818 0.0000 23877.9332 4319.1246 47647.7924 295.4707 43328.6678 47696.4041 296.6799 LDB: ============= START OF LOAD BALANCING ============== 1645.71 LDB: ============== END OF LOAD BALANCING =============== 1645.71 LDB: =============== DONE WITH MIGRATION ================ 1645.71 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 6075.5733 6304.9211 3892.4991 2055.9404 -41.7903 1135.8184 0.0000 23892.1273 4355.6678 47670.7572 297.9706 43315.0893 47715.1754 297.7445 LDB: ============= START OF LOAD BALANCING ============== 1647.06 LDB: ============== END OF LOAD BALANCING =============== 1647.06 LDB: =============== DONE WITH MIGRATION ================ 1647.06 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 6049.9788 6383.1512 3872.0128 2096.9949 -41.3893 1091.3119 0.0000 23856.4469 4345.4604 47653.9675 297.2723 43308.5071 47701.5665 298.0099 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 6041.8006 6386.9157 3923.1058 2122.4225 -41.9048 1049.1911 0.0000 23827.8380 4397.6272 47706.9960 300.8410 43309.3689 47749.6952 299.3585 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 6084.5571 6377.1377 3869.0257 2095.3423 -43.2581 1066.5876 0.0000 23846.7885 4436.3423 47732.5232 303.4895 43296.1809 47785.5894 300.0558 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 6067.3542 6434.6089 3890.6261 2009.2542 -42.8262 1133.8956 0.0000 23869.5968 4396.6760 47759.1857 300.7760 43362.5097 47802.8562 301.4887 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 6160.0514 6370.6494 3875.2867 2046.6741 -42.8202 1007.5267 0.0000 23845.6753 4431.7304 47694.7737 303.1740 43263.0433 47744.4666 300.6275 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 6090.2490 6375.0424 3923.2882 2062.9045 -42.2728 1097.4732 0.0000 23850.2513 4372.2494 47729.1852 299.1049 43356.9358 47775.7964 299.1116 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: 1644.55, 0.0133436/step Wall: 1655, 0.0134264/step, 0.302095 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 6089.4209 6400.4728 3890.9722 2060.3484 -42.1524 1132.9900 0.0000 23860.8880 4350.7561 47743.6960 297.6346 43392.9399 47790.8956 299.6573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE domain-step1.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 6170.6106 6370.0853 3877.5517 2062.6503 -43.2885 1077.7746 0.0000 23862.8850 4340.1651 47718.4341 296.9101 43378.2690 47768.7069 300.2337 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 6056.0341 6375.3053 3907.3435 2090.1357 -41.7444 1108.1295 0.0000 23882.4158 4406.6721 47784.2916 301.4598 43377.6195 47828.0866 301.2330 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 5993.0894 6527.3321 3884.4310 2035.5396 -42.6573 1071.1934 0.0000 23851.5764 4423.1037 47743.6083 302.5839 43320.5046 47789.5852 300.7367 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 6087.7766 6350.6995 3963.1870 2046.4151 -40.8733 1226.3686 0.0000 23810.1128 4341.2101 47784.8962 296.9816 43443.6861 47823.7747 303.0293 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 6075.2832 6450.2613 3880.9565 2109.2591 -42.1863 1046.0573 0.0000 23800.8219 4360.4353 47680.8882 298.2967 43320.4529 47732.6132 300.7662 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 6144.8362 6363.3354 3900.8493 2065.5423 -40.0608 1127.8285 0.0000 23816.9764 4333.1308 47712.4381 296.4289 43379.3073 47757.8283 299.5489 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 6073.7702 6439.4203 3868.3945 2071.6572 -40.2637 1031.7868 0.0000 23829.5583 4406.2265 47680.5502 301.4293 43274.3237 47732.1686 299.2056 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 5965.8431 6419.0767 3836.7197 2080.2802 -40.6542 1079.2393 0.0000 23831.9205 4387.4311 47559.8564 300.1435 43172.4253 47611.8686 298.3196 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 6080.5737 6412.9071 3864.7047 1999.4635 -40.6043 1063.0624 0.0000 23824.1575 4352.6902 47556.9547 297.7669 43204.2645 47610.0532 295.2833 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: 1657.9, 0.0133505/step Wall: 1668.44, 0.0134342/step, 0.298537 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 6106.2810 6493.4986 3894.6530 2013.9250 -42.0029 1000.3959 0.0000 23818.9275 4356.6598 47642.3379 298.0385 43285.6781 47690.3604 295.6316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE domain-step1.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 5982.3426 6406.6066 3904.5936 2108.7849 -43.0254 1148.7048 0.0000 23801.6584 4308.5751 47618.2406 294.7490 43309.6655 47660.4938 296.7716 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 6061.7273 6353.6613 3865.7467 2113.3050 -41.1378 1103.6040 0.0000 23814.1824 4361.3508 47632.4398 298.3594 43271.0889 47680.8936 297.0350 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 6033.7720 6436.6591 3902.9772 2075.3494 -42.2434 1053.2632 0.0000 23797.5576 4421.9760 47679.3111 302.5067 43257.3351 47727.5638 298.1377 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 6009.1610 6337.2783 3927.9253 2114.2380 -40.6034 1144.9158 0.0000 23809.3169 4364.7416 47666.9737 298.5913 43302.2320 47710.1768 297.8882 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 6122.1531 6453.1556 3923.4358 2028.0276 -42.3357 1067.6118 0.0000 23812.7745 4359.2337 47724.0565 298.2145 43364.8228 47770.4989 298.5131 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 6144.9529 6315.4432 3890.5062 2096.9545 -42.5366 1138.9268 0.0000 23797.0839 4353.3885 47694.7194 297.8147 43341.3309 47736.2273 299.7778 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 6006.0232 6404.8139 3923.5000 2054.9466 -41.8331 1146.3085 0.0000 23831.2995 4308.2670 47633.3255 294.7279 43325.0585 47675.6937 297.2258 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 6081.0483 6281.5381 3949.3827 2112.8889 -42.1180 1104.1228 0.0000 23773.0903 4360.7524 47620.7056 298.3184 43259.9531 47667.7757 297.4356 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 6064.1398 6465.9932 3931.1829 2072.4633 -41.5556 1117.4012 0.0000 23760.4627 4400.2348 47770.3223 301.0194 43370.0875 47816.3582 300.3022 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: 1671.15, 0.01325/step Wall: 1681.77, 0.0133333/step, 0.292592 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 6096.5526 6385.3257 3886.7356 2118.5456 -41.8813 1099.3137 0.0000 23780.2893 4390.2315 47715.1128 300.3351 43324.8813 47761.1720 301.5815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE domain-step1.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 6106.2830 6381.4724 3904.1450 2112.9386 -41.4961 1158.7225 0.0000 23753.0570 4376.3397 47751.4622 299.3848 43375.1225 47799.2584 301.1476 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 6105.8186 6475.6458 3889.6438 2117.6520 -42.5612 1105.0485 0.0000 23730.6924 4394.1628 47776.1026 300.6040 43381.9397 47824.8495 302.5082 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 6081.6956 6427.4826 3910.7701 2084.5794 -42.7153 1139.0637 0.0000 23775.8920 4370.2199 47746.9881 298.9661 43376.7682 47793.0368 301.4359 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 6060.3760 6477.1285 3910.6670 2073.6868 -42.2001 1087.3915 0.0000 23792.7423 4424.1077 47783.8998 302.6526 43359.7921 47836.6890 300.6698 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 6118.2485 6451.1827 3927.3930 2108.8157 -42.1799 1046.5054 0.0000 23782.6113 4374.8551 47767.4319 299.2832 43392.5767 47821.8746 302.0950 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 6052.4791 6394.9358 3893.4595 2113.2446 -42.6689 1153.1323 0.0000 23809.3385 4348.8898 47722.8106 297.5069 43373.9208 47768.3604 301.9027 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 6131.0411 6409.4149 3956.4588 2073.7271 -42.5167 1054.4258 0.0000 23803.0557 4376.3572 47761.9640 299.3860 43385.6068 47817.2693 301.7798 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 6044.2169 6372.8836 3919.8758 2136.2216 -43.7127 1102.4302 0.0000 23846.0713 4472.9774 47850.9640 305.9957 43377.9867 47906.9863 304.0490 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 6114.3010 6369.7176 3940.3205 2072.2380 -41.9675 1107.0692 0.0000 23828.5945 4394.9783 47785.2517 300.6598 43390.2733 47825.4829 302.6132 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: 1684.4, 0.0132519/step Wall: 1695.11, 0.013335/step, 0.288924 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 6057.3973 6352.8474 3938.4768 2043.1532 -42.0108 1159.7545 0.0000 23783.3202 4463.4265 47756.3652 305.3424 43292.9387 47809.9505 304.6569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE domain-step1.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 6034.3323 6470.9469 3912.1460 2059.5557 -41.7943 1053.8849 0.0000 23786.6738 4436.7167 47712.4620 303.5151 43275.7453 47758.7490 301.1059 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 6158.5372 6368.9670 3950.7503 2036.6780 -40.9909 1093.1378 0.0000 23744.9505 4393.6723 47705.7021 300.5705 43312.0298 47748.8375 301.1280 LDB: ============= START OF LOAD BALANCING ============== 1699.24 LDB: ============== END OF LOAD BALANCING =============== 1699.24 LDB: =============== DONE WITH MIGRATION ================ 1699.24 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 6086.6346 6529.1249 3855.8532 2002.9923 -40.3600 1078.2222 0.0000 23768.2118 4403.0153 47683.6944 301.2096 43280.6790 47722.5425 301.8481 LDB: ============= START OF LOAD BALANCING ============== 1700.6 LDB: ============== END OF LOAD BALANCING =============== 1700.6 LDB: =============== DONE WITH MIGRATION ================ 1700.6 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 6061.4322 6324.1484 3903.9531 2065.4285 -42.4419 1115.3017 0.0000 23785.6344 4379.7966 47593.2531 299.6212 43213.4564 47643.6862 299.6974 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 6118.0411 6356.3127 3880.2509 2046.0713 -42.7112 1060.5198 0.0000 23808.4039 4350.2851 47577.1735 297.6024 43226.8884 47629.2753 297.8585 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 6155.6609 6405.4508 3848.3880 2066.2131 -42.8229 1074.1087 0.0000 23783.6285 4359.8792 47650.5064 298.2587 43290.6272 47698.7301 298.4826 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 6090.3111 6345.6233 3895.4645 2074.4768 -41.6083 1137.0797 0.0000 23790.8073 4342.5751 47634.7293 297.0749 43292.1542 47683.1491 298.6497 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 6078.8877 6355.0112 3897.6265 2064.4664 -41.8727 1079.7657 0.0000 23786.3945 4417.8553 47638.1346 302.2248 43220.2793 47690.0146 298.2759 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 6106.1806 6353.3766 3871.0512 2087.7417 -40.4939 1090.3704 0.0000 23810.6346 4364.0201 47642.8813 298.5420 43278.8613 47692.1418 298.7098 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: 1697.79, 0.0133879/step Wall: 1708.58, 0.0134713/step, 0.288137 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 5979.5205 6448.4495 3903.0438 2019.0441 -41.4814 1128.6659 0.0000 23834.8581 4371.5179 47643.6183 299.0549 43272.1004 47687.2219 296.8925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE domain-step1.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 6072.4477 6433.6170 3866.3940 2076.0979 -41.4268 1061.5670 0.0000 23812.7096 4353.0106 47634.4172 297.7888 43281.4065 47685.1955 300.3419 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 6118.2684 6373.2909 3913.5554 2037.6390 -41.3683 1051.4770 0.0000 23805.2669 4416.2538 47674.3830 302.1153 43258.1292 47724.2082 298.7585 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 6114.3143 6309.0663 3896.1167 2105.9540 -41.6299 1103.8301 0.0000 23810.4342 4353.8152 47651.9009 297.8439 43298.0857 47697.4817 299.0795 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 5973.5290 6520.3737 3847.3131 2043.2025 -39.3434 1150.8227 0.0000 23805.3718 4386.8176 47688.0869 300.1016 43301.2694 47733.4199 299.4662 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 6052.9781 6441.3611 3894.7819 2029.6784 -39.2194 1114.5418 0.0000 23818.1840 4397.9820 47710.2879 300.8653 43312.3059 47758.2085 299.5366 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 6080.6362 6472.9042 3887.0816 2090.5926 -39.0038 1080.4561 0.0000 23802.6779 4322.2224 47697.5674 295.6826 43375.3449 47742.2968 300.6001 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 6016.3146 6516.2752 3893.9905 1991.5785 -38.9517 1094.5353 0.0000 23781.2528 4389.3248 47644.3199 300.2731 43254.9951 47694.0272 298.7298 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 6091.1678 6287.0154 3887.6388 2104.0119 -40.4744 1130.8853 0.0000 23814.8119 4373.8172 47648.8739 299.2122 43275.0567 47693.0141 297.7804 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 6075.4397 6326.8738 3876.1486 2095.1277 -40.7772 1106.0763 0.0000 23830.0978 4364.6204 47633.6072 298.5830 43268.9868 47686.8873 298.0109 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: 1711.22, 0.0134347/step Wall: 1722.1, 0.0135195/step, 0.285412 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 6043.3156 6462.0110 3851.1299 2067.8220 -38.9844 1141.0314 0.0000 23790.7265 4343.1052 47660.1571 297.1112 43317.0520 47698.3723 298.0540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE domain-step1.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 5950.8081 6487.2584 3846.9013 2045.9242 -39.1441 1144.2140 0.0000 23824.9760 4392.2772 47653.2151 300.4750 43260.9379 47703.6452 299.1548 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 6025.1639 6394.6434 3884.1658 2119.7329 -40.9127 1136.0192 0.0000 23802.3012 4281.6771 47602.7908 292.9089 43321.1138 47641.2184 297.5806 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 6128.4797 6508.1606 3882.0524 2039.0040 -41.0535 1028.9710 0.0000 23797.4617 4315.7138 47658.7898 295.2374 43343.0760 47706.3064 297.2216 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 6075.3489 6327.1306 3923.7081 2130.0842 -40.4139 1166.7318 0.0000 23735.6407 4328.1548 47646.3852 296.0884 43318.2304 47692.9053 298.7415 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 6052.0161 6386.6711 3870.3849 2132.1278 -42.2213 1141.8671 0.0000 23784.6019 4396.3572 47721.8048 300.7542 43325.4476 47760.3767 299.9941 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 6086.6059 6401.9447 3865.6770 2042.4545 -42.7865 1141.2148 0.0000 23807.7152 4388.8712 47691.6967 300.2420 43302.8256 47742.6166 302.1800 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 6096.5324 6355.6057 3893.8688 2069.4329 -41.3950 1137.2494 0.0000 23762.4987 4444.3324 47718.1254 304.0361 43273.7930 47765.2162 300.5475 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 6036.2875 6414.9772 3923.3214 2080.4429 -42.0397 1103.9693 0.0000 23760.9752 4387.0740 47665.0079 300.1191 43277.9339 47721.0913 300.9550 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 6115.3731 6373.3779 3918.8249 2065.1508 -41.0196 1083.0159 0.0000 23765.3535 4321.6969 47601.7734 295.6467 43280.0766 47647.7080 297.9465 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: 1724.44, 0.0132175/step Wall: 1735.4, 0.0133025/step, 0.277136 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 6056.9682 6431.6833 3916.0984 2025.7640 -40.8768 1156.6967 0.0000 23795.2067 4351.5953 47693.1358 297.6920 43341.5405 47731.7017 299.8047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE domain-step1.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 6062.6673 6440.5742 3878.4575 2041.6782 -41.0765 1183.4853 0.0000 23817.4477 4372.1269 47755.3606 299.0966 43383.2336 47802.7934 300.8094 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 6003.2403 6498.5839 3866.0550 2079.7010 -40.7839 1145.6072 0.0000 23796.8061 4364.6405 47713.8499 298.5844 43349.2095 47764.6219 300.6823 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 6026.6946 6475.7376 3915.1338 2084.5481 -41.1224 1086.5997 0.0000 23791.6606 4322.2900 47661.5420 295.6872 43339.2520 47707.8522 298.8886 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 5988.4798 6472.7651 3857.4866 2057.6011 -40.6120 1085.0977 0.0000 23829.9757 4373.9655 47624.7596 299.2223 43250.7941 47676.8116 298.2840 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 6045.3120 6402.1787 3912.2165 2024.0933 -40.5299 1121.3868 0.0000 23827.8505 4354.5149 47647.0227 297.8917 43292.5078 47696.6045 296.6815 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 6054.5682 6447.9276 3862.7657 2111.8639 -41.2133 1032.3773 0.0000 23804.7190 4332.4044 47605.4129 296.3792 43273.0085 47652.9686 297.7573 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 6081.6064 6372.3061 3864.1354 2071.3927 -42.0685 1179.4647 0.0000 23735.6751 4297.2408 47559.7528 293.9736 43262.5120 47601.9127 296.9093 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 6069.3721 6423.6431 3945.1811 2032.8839 -41.7006 1072.9116 0.0000 23729.8743 4374.8916 47607.0571 299.2857 43232.1654 47653.2619 297.3580 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 6032.2801 6439.1734 3891.4312 2025.9320 -42.5760 1133.4941 0.0000 23765.2543 4365.5629 47610.5519 298.6475 43244.9890 47660.1685 297.5437 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: 1737.67, 0.0132277/step Wall: 1748.71, 0.0133141/step, 0.273679 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 6129.7547 6347.4274 3930.1413 2057.8022 -40.2452 1169.0311 0.0000 23743.0378 4328.7027 47665.6520 296.1259 43336.9493 47705.6450 298.1417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE domain-step1.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 6023.7778 6517.7931 3905.5175 2019.4713 -41.4082 1095.6862 0.0000 23751.6966 4393.8367 47666.3710 300.5817 43272.5343 47711.9906 299.5638 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 6107.9446 6431.0257 3889.6858 2059.7175 -43.0943 1117.0547 0.0000 23790.3756 4338.4096 47691.1193 296.7900 43352.7097 47734.1862 298.7173 LDB: ============= START OF LOAD BALANCING ============== 1752.79 LDB: ============== END OF LOAD BALANCING =============== 1752.79 LDB: =============== DONE WITH MIGRATION ================ 1752.79 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 6105.7923 6415.3588 3897.3749 2067.5420 -42.3495 1073.8765 0.0000 23803.3336 4446.8466 47767.7753 304.2081 43320.9287 47813.2500 300.7756 LDB: ============= START OF LOAD BALANCING ============== 1754.11 LDB: ============== END OF LOAD BALANCING =============== 1754.11 LDB: =============== DONE WITH MIGRATION ================ 1754.11 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 6119.5217 6479.2802 3853.9084 2096.6355 -42.5222 1063.9034 0.0000 23828.2226 4329.4837 47728.4333 296.1793 43398.9496 47780.2982 302.7667 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 6103.8210 6475.1223 3879.0297 2035.6556 -41.2394 1059.1032 0.0000 23811.1403 4382.8022 47705.4350 299.8269 43322.6328 47753.5452 302.0181 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 6056.8098 6429.7876 3881.3402 2120.2622 -42.4955 1052.5097 0.0000 23774.2251 4379.8935 47652.3326 299.6279 43272.4391 47703.3714 299.3916 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 6083.8668 6339.4518 3902.0118 2110.0357 -43.4645 1121.3287 0.0000 23766.0460 4378.6369 47657.9132 299.5419 43279.2764 47704.1038 299.7896 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 6042.5644 6467.9628 3871.3453 2034.0446 -42.3004 1131.8236 0.0000 23776.7362 4349.2515 47631.4280 297.5317 43282.1766 47681.1021 298.5165 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 6072.7774 6429.1472 3899.6708 2083.8976 -41.1612 1051.1878 0.0000 23763.1092 4400.8737 47659.5024 301.0631 43258.6288 47713.8998 299.1493 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: 1750.9, 0.0132312/step Wall: 1762.03, 0.0133194/step, 0.270088 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 6006.7624 6483.4113 3882.4829 2131.2032 -41.7500 1077.0786 0.0000 23804.1734 4340.1923 47683.5541 296.9119 43343.3618 47730.3066 298.7288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE domain-step1.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 6087.5256 6383.1002 3914.0526 2045.0911 -42.5660 1150.5070 0.0000 23807.0539 4313.4135 47658.1778 295.0800 43344.7643 47709.1727 299.6959 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 6099.0329 6490.1846 3908.4142 2001.4808 -43.8502 1027.0554 0.0000 23835.2981 4324.2188 47641.8347 295.8192 43317.6158 47692.6360 299.0908 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 6105.9618 6318.3538 3873.2718 2130.5050 -43.6246 1071.1303 0.0000 23828.3616 4361.5362 47645.4960 298.3721 43283.9598 47693.2267 296.9254 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 6052.2124 6410.1457 3898.2906 2108.6927 -43.9241 1072.4867 0.0000 23834.9737 4318.3510 47651.2287 295.4178 43332.8777 47697.9288 298.5055 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 6085.9077 6453.3312 3900.3932 2077.4864 -43.2184 1043.9953 0.0000 23838.5265 4321.2923 47677.7143 295.6190 43356.4220 47724.7307 298.7829 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 6005.4956 6400.0986 3914.2193 2110.4207 -43.3438 1085.2605 0.0000 23855.0288 4359.7405 47686.9202 298.2492 43327.1797 47734.6349 300.9894 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 6105.9137 6376.4469 3889.4989 2050.9708 -42.4261 1089.1061 0.0000 23807.3657 4345.0209 47621.8968 297.2422 43276.8760 47669.3751 299.2893 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 5983.5439 6430.3263 3842.8278 2086.5833 -42.4185 1099.1764 0.0000 23837.3528 4375.1531 47612.5451 299.3036 43237.3919 47656.8045 298.0821 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 6013.7237 6347.0835 3927.8276 2085.3419 -42.7466 1135.3573 0.0000 23806.6120 4354.1200 47627.3193 297.8647 43273.1993 47678.0230 297.3833 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: 1764.3, 0.0133996/step Wall: 1775.52, 0.0134889/step, 0.269777 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 5948.3021 6364.8328 3917.1462 2101.4058 -42.7056 1097.5719 0.0000 23812.3197 4435.4956 47634.3685 303.4316 43198.8730 47681.6025 297.2365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE domain-step1.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 6055.4355 6304.9935 3898.7803 2061.5456 -42.2379 1137.1910 0.0000 23819.7914 4415.2865 47650.7860 302.0491 43235.4994 47692.0082 300.1569 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 6069.2507 6404.9344 3913.1047 2093.2931 -42.2014 1035.3258 0.0000 23882.8847 4298.7635 47655.3556 294.0778 43356.5921 47699.1799 298.2622 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 6124.2445 6291.9496 3895.0801 2115.1906 -42.7019 1093.5200 0.0000 23828.0712 4318.4714 47623.8255 295.4260 43305.3541 47680.1888 298.5108 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 5986.7786 6407.9165 3862.1927 2065.1412 -43.9479 1128.8340 0.0000 23853.2372 4327.4219 47587.5741 296.0383 43260.1522 47633.2902 296.2608 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 5987.9847 6336.2471 3889.0605 2088.3304 -43.8523 1178.6853 0.0000 23844.0610 4285.2582 47565.7749 293.1539 43280.5167 47608.3109 296.5144 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 5951.0391 6361.9858 3898.5425 2078.9789 -42.4176 1097.1569 0.0000 23876.4873 4314.8313 47536.6042 295.1770 43221.7729 47588.4746 295.4040 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 6012.4070 6307.1260 3894.7441 2095.7885 -43.0139 1060.5056 0.0000 23891.7769 4354.2440 47573.5781 297.8732 43219.3341 47622.5131 294.9162 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 6140.1910 6304.8938 3841.3462 2065.4819 -43.6990 1074.4996 0.0000 23804.6223 4300.3331 47487.6688 294.1852 43187.3358 47535.6227 295.3846 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 5958.1092 6484.9858 3868.2946 2068.6385 -42.1205 1104.8313 0.0000 23808.7058 4266.0645 47517.5090 291.8408 43251.4446 47568.3816 295.1245 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: 1777.71, 0.0134062/step Wall: 1789.01, 0.013493/step, 0.266111 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 6043.7191 6400.5629 3861.8021 2040.2572 -42.4386 1062.8707 0.0000 23786.3580 4272.4044 47425.5358 292.2746 43153.1314 47478.6485 293.8743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE domain-step1.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 6013.3221 6395.3245 3877.2157 2061.8108 -40.8413 1133.8650 0.0000 23789.1637 4222.8661 47452.7264 288.8857 43229.8604 47499.1320 292.4865 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 6070.2975 6376.5207 3830.9243 2106.0969 -40.5978 1098.9150 0.0000 23803.0291 4235.8448 47481.0306 289.7735 43245.1858 47530.9465 292.9810 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 5982.9010 6315.7849 3902.8483 2049.1104 -42.1086 1175.3510 0.0000 23784.2028 4302.8415 47470.9314 294.3568 43168.0899 47517.5454 293.8402 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 6020.8604 6450.9004 3844.3992 2031.3085 -42.2734 1134.1108 0.0000 23791.8831 4291.0342 47522.2231 293.5490 43231.1889 47567.5431 293.9269 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 6092.2054 6297.4936 3897.6069 2093.4928 -42.7607 1144.0222 0.0000 23784.5607 4332.6440 47599.2650 296.3955 43266.6209 47644.8915 296.2775 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 6079.9428 6529.2428 3838.0678 2023.1057 -42.3617 1078.3922 0.0000 23796.3602 4310.2828 47613.0327 294.8658 43302.7500 47662.8743 296.3671 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 6051.3227 6491.5116 3879.3190 2026.5052 -42.4720 1065.3029 0.0000 23805.1414 4371.6045 47648.2354 299.0608 43276.6310 47699.4945 298.1608 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 6055.3993 6402.9942 3906.2144 2085.3003 -43.3892 1128.3597 0.0000 23793.2025 4245.2762 47573.3574 290.4187 43328.0812 47615.5350 297.1217 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 6075.6365 6392.6268 3873.9341 2111.6039 -42.9989 1020.6664 0.0000 23809.1184 4380.9268 47621.5139 299.6986 43240.5872 47671.6460 296.6591 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: 1790.93, 0.0132236/step Wall: 1802.33, 0.0133104/step, 0.258814 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 6016.5429 6409.1040 3875.1791 2103.1898 -43.0193 1132.8403 0.0000 23837.2229 4273.0340 47604.0937 292.3176 43331.0597 47652.0633 297.1939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE domain-step1.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 6081.7197 6428.5390 3882.5797 2068.2646 -42.4482 1125.6977 0.0000 23823.0383 4317.0990 47684.4899 295.3321 43367.3909 47729.8954 299.3018 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 6104.7122 6449.1436 3886.4559 2028.1735 -42.4315 1128.7419 0.0000 23814.1553 4276.0749 47645.0259 292.5257 43368.9510 47695.0504 298.4384 LDB: ============= START OF LOAD BALANCING ============== 1806.49 LDB: ============== END OF LOAD BALANCING =============== 1806.49 LDB: =============== DONE WITH MIGRATION ================ 1806.49 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 5956.4883 6346.0956 3888.0961 2130.0346 -43.1150 1097.4087 0.0000 23826.4117 4381.1456 47582.5655 299.7135 43201.4200 47628.8424 297.5516 LDB: ============= START OF LOAD BALANCING ============== 1807.83 LDB: ============== END OF LOAD BALANCING =============== 1807.83 LDB: =============== DONE WITH MIGRATION ================ 1807.83 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 6069.5789 6408.6115 3893.0154 2037.2648 -43.4018 1094.9044 0.0000 23815.2931 4271.5190 47546.7852 292.2140 43275.2662 47592.6984 294.7906 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 6042.0278 6236.5204 3929.8028 2144.2589 -44.0355 1140.5720 0.0000 23822.2486 4302.2832 47573.6783 294.3186 43271.3951 47622.9956 294.8401 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 6054.6760 6367.0085 3898.4493 2111.7942 -44.1323 1095.2857 0.0000 23835.0000 4339.5613 47657.6426 296.8688 43318.0814 47709.2976 296.4859 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 5980.9060 6406.6922 3871.9359 2083.6020 -41.2283 1182.5719 0.0000 23819.3423 4302.0846 47605.9066 294.3050 43303.8221 47653.9129 298.0305 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 6019.7682 6451.9234 3898.9129 2090.3820 -40.5987 1106.2664 0.0000 23818.7379 4327.2803 47672.6724 296.0286 43345.3922 47719.5012 298.1300 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 6047.8902 6414.6650 3914.5685 2032.7518 -42.2810 1116.6578 0.0000 23824.1432 4366.3030 47674.6986 298.6982 43308.3956 47723.4222 297.8330 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: 1804.21, 0.0132771/step Wall: 1815.69, 0.0133624/step, 0.256112 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 6103.8467 6439.8962 3864.5889 2070.5371 -40.9193 1103.7320 0.0000 23800.9092 4276.1704 47618.7611 292.5322 43342.5907 47663.3913 296.7777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE domain-step1.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 6032.7796 6401.7327 3891.9609 2046.0097 -41.7747 1117.2564 0.0000 23811.9870 4338.5712 47598.5229 296.8010 43259.9517 47645.8341 297.1573 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 6021.6955 6360.0463 3863.0596 2108.4623 -41.2430 1087.3038 0.0000 23801.2504 4382.9135 47583.4884 299.8345 43200.5749 47631.8454 296.4968 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 6020.0215 6354.6784 3901.1855 2116.2371 -42.8253 1086.6024 0.0000 23791.0495 4321.1742 47548.1234 295.6109 43226.9491 47595.8640 296.1371 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 6028.7389 6430.7697 3929.5271 2045.6134 -42.3663 1081.6215 0.0000 23799.0366 4335.5368 47608.4775 296.5934 43272.9407 47653.8900 295.9307 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 6057.2845 6408.6565 3892.4398 2081.2710 -39.8939 1036.2852 0.0000 23809.2950 4308.3994 47553.7376 294.7370 43245.3382 47605.6481 296.0783 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 6027.6094 6396.3348 3879.9698 2014.4025 -41.3228 1138.9814 0.0000 23830.4782 4300.4246 47546.8779 294.1914 43246.4533 47588.6327 294.7229 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 6066.0807 6398.6745 3854.1855 2063.2990 -41.4785 1091.5396 0.0000 23828.8778 4302.0141 47563.1927 294.3002 43261.1786 47607.5760 295.8591 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 6103.8731 6361.3876 3935.9795 2038.2336 -40.5342 1115.4706 0.0000 23822.9413 4288.9250 47626.2764 293.4047 43337.3514 47673.0888 297.0743 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 6014.4107 6392.3629 3942.0858 2064.5919 -41.1404 1129.8987 0.0000 23794.9966 4284.6601 47581.8666 293.1130 43297.2064 47621.9949 297.3579 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: 1817.41, 0.0132061/step Wall: 1828.98, 0.013293/step, 0.25109 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 6058.1095 6317.7159 3948.5976 2036.2912 -42.8056 1185.9353 0.0000 23782.6034 4341.2947 47627.7421 296.9873 43286.4474 47676.5829 297.3961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE domain-step1.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 6055.4167 6450.1776 3890.6235 2042.1261 -41.0668 1057.0223 0.0000 23785.4609 4386.4966 47626.2570 300.0796 43239.7603 47676.4380 299.7792 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 5975.5742 6488.7988 3877.6620 2056.8211 -40.4105 1084.5396 0.0000 23785.0963 4374.2710 47602.3525 299.2432 43228.0815 47653.2925 297.9247 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 6038.1283 6422.3155 3892.7449 2017.6182 -40.6118 1120.4206 0.0000 23814.0613 4372.5920 47637.2689 299.1284 43264.6769 47674.8097 298.7075 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 5981.3816 6346.6902 3898.9928 2064.4465 -41.8246 1203.9830 0.0000 23826.6511 4368.9108 47649.2316 298.8766 43280.3208 47695.5359 298.3862 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 6131.9773 6392.2078 3905.8382 2073.8088 -40.8079 1092.7443 0.0000 23833.3982 4300.8684 47690.0352 294.2218 43389.1668 47732.6066 299.9756 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 6071.3322 6387.4962 3903.5940 2047.2950 -40.7714 1132.3901 0.0000 23799.8692 4374.5709 47675.7762 299.2638 43301.2053 47724.5695 299.1591 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 6059.8113 6384.0145 3935.7372 2032.5082 -40.5890 1131.7965 0.0000 23825.7045 4387.6543 47716.6375 300.1588 43328.9832 47762.4416 300.4577 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 6113.3106 6355.6322 3930.6555 2113.1446 -42.3752 1049.5645 0.0000 23811.0956 4268.9819 47600.0098 292.0404 43331.0280 47644.6004 297.5594 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 6051.2075 6398.8132 3915.9376 2054.2615 -41.2956 1092.5900 0.0000 23776.5856 4372.4858 47620.5857 299.1211 43248.0998 47672.6248 296.4029 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: 1830.66, 0.0132451/step Wall: 1842.31, 0.013332/step, 0.248124 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 6051.4157 6359.3857 3880.7084 2078.2772 -42.0766 1154.9774 0.0000 23793.2935 4357.4497 47633.4309 298.0925 43275.9812 47676.8576 299.7345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE domain-step1.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 5993.7147 6414.9989 3844.4911 2060.5900 -40.7705 1131.1152 0.0000 23819.8379 4386.5938 47610.5713 300.0862 43223.9775 47658.2949 297.7067 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 6030.0094 6407.5025 3858.3744 2096.9475 -40.8311 1101.7638 0.0000 23763.0418 4405.6515 47622.4597 301.3900 43216.8083 47674.4311 299.1388 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 5995.2384 6389.6537 3952.6737 2098.9668 -39.7488 1170.1468 0.0000 23772.8656 4279.8699 47619.6660 292.7853 43339.7961 47664.0963 298.2940 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 6056.4943 6387.7545 3882.2936 2050.6482 -40.8591 1008.2332 0.0000 23812.2756 4423.5172 47580.3575 302.6122 43156.8403 47634.5933 297.4433 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 6098.0754 6410.5772 3925.5659 2054.1817 -41.4848 1091.8137 0.0000 23775.7305 4270.1889 47584.6488 292.1230 43314.4599 47633.6689 297.2001 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 6103.1017 6485.0782 3885.8501 2021.2955 -42.6358 1062.4979 0.0000 23734.3379 4362.9772 47612.5028 298.4706 43249.5256 47657.6024 298.3464 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 5987.5165 6351.0909 3945.6380 2096.4047 -41.4351 1102.8262 0.0000 23732.7137 4443.6530 47618.4078 303.9897 43174.7548 47663.3686 300.1309 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 6062.9418 6400.5627 3903.1579 2071.0920 -40.2975 1165.9636 0.0000 23815.3461 4364.9962 47743.7629 298.6088 43378.7666 47795.0446 300.8813 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 6105.3780 6379.5266 3863.6564 2111.3669 -41.5768 1104.7384 0.0000 23804.3858 4388.5411 47716.0164 300.2195 43327.4752 47767.9224 302.1935 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: 1844.06, 0.0134047/step Wall: 1855.81, 0.0134923/step, 0.247359 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 6006.6890 6367.2736 3903.3795 2118.1271 -43.8265 1110.9171 0.0000 23798.1535 4449.8412 47710.5545 304.4130 43260.7133 47756.1320 302.6210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE domain-step1.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 6084.3061 6391.6904 3923.8185 2065.3868 -43.9855 1047.0808 0.0000 23814.8985 4367.8091 47651.0046 298.8012 43283.1956 47704.8632 300.2778 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 6033.7104 6334.1757 3941.3334 2087.9722 -42.0375 1126.7600 0.0000 23804.0078 4434.0462 47719.9681 303.3325 43285.9219 47769.4959 301.4222 LDB: ============= START OF LOAD BALANCING ============== 1859.95 LDB: ============== END OF LOAD BALANCING =============== 1859.95 LDB: =============== DONE WITH MIGRATION ================ 1859.95 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 6008.6503 6294.5719 3887.4714 2117.6023 -43.0781 1129.1943 0.0000 23842.2058 4435.4373 47672.0551 303.4276 43236.6178 47723.2088 301.0214 LDB: ============= START OF LOAD BALANCING ============== 1861.3 LDB: ============== END OF LOAD BALANCING =============== 1861.3 LDB: =============== DONE WITH MIGRATION ================ 1861.3 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 6062.7367 6440.4840 3913.1104 2058.7034 -43.0984 1045.9405 0.0000 23815.9347 4359.4084 47653.2197 298.2265 43293.8112 47699.6563 299.6065 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 6090.9639 6410.3840 3899.2350 2019.6187 -42.6732 1070.4451 0.0000 23833.3328 4371.8377 47653.1440 299.0768 43281.3063 47700.0038 298.2673 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 5978.8596 6463.7394 3902.1882 2007.5218 -42.3914 1163.9653 0.0000 23809.3929 4327.2185 47610.4944 296.0244 43283.2759 47659.0272 297.1081 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 5987.5409 6421.0515 3904.6754 2082.5860 -41.9619 1115.7557 0.0000 23825.3354 4281.4007 47576.3837 292.8900 43294.9830 47623.8565 296.4357 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 6045.3595 6401.8992 3870.0859 2052.3377 -41.7730 1113.3285 0.0000 23830.8363 4322.7731 47594.8472 295.7203 43272.0741 47636.0030 296.4848 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 6099.5073 6392.5598 3875.1955 2039.1960 -41.0239 1102.9182 0.0000 23746.5036 4347.0836 47561.9400 297.3834 43214.8565 47611.3363 298.9601 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: 1857.49, 0.013432/step Wall: 1869.32, 0.0135179/step, 0.244074 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 6030.2419 6421.1011 3859.7165 2072.9858 -42.7967 1123.9864 0.0000 23780.3126 4341.4062 47586.9538 296.9950 43245.5476 47628.0757 299.0094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE domain-step1.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 6049.8833 6387.0221 3868.8155 2039.2973 -42.4058 1109.7836 0.0000 23811.9041 4353.4182 47577.7183 297.8167 43224.3001 47624.5074 296.6812 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 6048.9777 6536.9427 3884.2939 2014.2358 -41.4888 1002.7424 0.0000 23798.8175 4314.6860 47559.2072 295.1670 43244.5213 47607.8843 297.3811 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 6123.3332 6256.3639 3931.6716 2121.9430 -41.0956 1042.4531 0.0000 23800.0075 4351.8448 47586.5214 297.7091 43234.6766 47634.0858 298.3092 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 6047.8946 6349.0204 3873.9995 2080.1473 -42.1738 1074.3529 0.0000 23845.2829 4275.4962 47504.0199 292.4861 43228.5237 47552.5453 294.5457 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 6028.2351 6385.4404 3883.7175 2098.0354 -42.2688 1096.7112 0.0000 23771.4339 4203.0560 47424.3607 287.5304 43221.3048 47471.8927 293.5957 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 5957.2133 6358.9442 3881.3795 2141.5082 -43.2633 1137.1328 0.0000 23791.7900 4228.2018 47452.9065 289.2507 43224.7047 47495.8245 292.4359 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 5985.8734 6484.5335 3876.0834 2032.2369 -43.1920 1059.6710 0.0000 23808.7508 4242.4385 47446.3954 290.2246 43203.9570 47495.1875 293.1309 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 5977.8999 6472.0560 3859.2069 2034.2803 -41.8800 1141.0839 0.0000 23786.0030 4283.3383 47511.9884 293.0226 43228.6501 47558.1275 292.5086 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 5969.2263 6504.5875 3832.5630 2020.4620 -41.7594 1096.7564 0.0000 23818.6113 4317.8779 47518.3250 295.3854 43200.4472 47572.5958 294.5168 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: 1871.25, 0.0137518/step Wall: 1883.16, 0.0138367/step, 0.245985 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 6052.6534 6376.4876 3856.0498 2053.2502 -42.3798 1090.3478 0.0000 23809.5071 4309.2357 47505.1519 294.7942 43195.9162 47544.1720 295.1055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE domain-step1.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 6093.0683 6356.4179 3889.1268 2090.6270 -43.2835 1040.3996 0.0000 23761.8296 4314.3356 47502.5213 295.1431 43188.1857 47552.7455 296.1382 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 6092.5193 6415.2076 3878.1079 2084.7970 -41.0358 983.0040 0.0000 23816.7764 4269.6083 47498.9847 292.0833 43229.3764 47551.9721 294.7829 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 5998.1134 6323.3673 3929.2519 2104.3825 -41.4723 1024.0641 0.0000 23829.2337 4401.3582 47568.2988 301.0963 43166.9406 47621.1173 295.4468 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 5957.1613 6348.9824 3925.5300 2118.2682 -40.9924 1128.9410 0.0000 23824.3165 4345.0800 47607.2871 297.2463 43262.2071 47646.5887 296.3015 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 6082.6152 6439.5175 3852.3437 2041.3507 -41.3114 1064.1730 0.0000 23825.2527 4396.8867 47660.8280 300.7904 43263.9413 47707.3076 298.6706 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 6029.9307 6423.1116 3883.2682 2108.9232 -42.8124 1129.0533 0.0000 23800.9610 4327.9856 47660.4211 296.0769 43332.4355 47706.9644 299.6053 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 5996.4059 6462.7058 3903.1427 2047.1898 -42.6537 1114.8896 0.0000 23755.6665 4340.4768 47577.8234 296.9314 43237.3466 47624.6667 297.2358 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 6029.8907 6538.7233 3859.1950 2029.3364 -42.4372 1087.6826 0.0000 23826.9424 4266.6869 47596.0200 291.8834 43329.3331 47645.6442 296.5150 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 6080.5129 6451.1235 3823.0481 2062.6347 -41.6894 1094.6073 0.0000 23780.7479 4357.3298 47608.3148 298.0843 43250.9851 47656.7514 297.3633 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: 1884.78, 0.0135287/step Wall: 1896.77, 0.0136141/step, 0.238246 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 6102.4843 6368.1632 3882.5214 2069.6803 -42.1232 1148.5690 0.0000 23769.4593 4317.8956 47616.6500 295.3866 43298.7544 47660.8470 298.3016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE domain-step1.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 6037.6253 6467.2618 3859.8615 2051.9735 -41.9535 1062.2360 0.0000 23805.0365 4318.8334 47560.8745 295.4508 43242.0411 47613.0547 297.0296 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 6033.1028 6327.8934 3886.7959 2047.7246 -41.1649 1098.2833 0.0000 23817.3614 4366.8289 47536.8254 298.7341 43169.9965 47587.8233 294.6978 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 6040.1496 6440.5102 3836.5717 2036.6440 -42.6685 1123.7768 0.0000 23797.4603 4299.7490 47532.1932 294.1452 43232.4442 47578.0911 295.9192 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 6084.0971 6425.0273 3853.1425 2012.5478 -43.2805 1136.9961 0.0000 23787.2326 4271.6632 47527.4261 292.2239 43255.7629 47570.3830 295.8006 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 6022.6428 6441.5951 3824.2809 2076.7580 -44.3465 1073.6103 0.0000 23841.2875 4340.2831 47576.1113 296.9181 43235.8282 47619.7790 297.0281 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 6102.8676 6388.7039 3869.4840 2060.4325 -42.3048 1059.5245 0.0000 23836.9437 4366.3445 47641.9959 298.7010 43275.6514 47688.3736 297.6027 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 5937.6199 6399.3228 3903.7515 2081.0469 -42.3551 1155.7656 0.0000 23807.3147 4324.0515 47566.5178 295.8077 43242.4663 47615.1539 296.3910 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 6010.1519 6420.7272 3878.1988 2048.2747 -41.1654 1134.9536 0.0000 23783.1643 4312.5483 47546.8533 295.0208 43234.3051 47593.2671 296.4842 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 6010.5125 6423.1276 3859.1259 2063.6086 -41.0607 1114.2481 0.0000 23815.2729 4280.6940 47525.5289 292.8417 43244.8349 47569.9970 294.9112 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: 1898.79, 0.0140133/step Wall: 1910.87, 0.0140971/step, 0.242783 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 6005.7072 6376.1151 3886.6160 2044.5478 -41.8059 1167.0239 0.0000 23782.5729 4312.6822 47533.4592 295.0300 43220.7770 47576.0691 294.1999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE domain-step1.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 6159.5676 6383.8654 3905.2406 2028.7869 -41.6190 1080.6161 0.0000 23795.5803 4255.0987 47567.1364 291.0907 43312.0378 47617.8988 296.5793 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 6067.8290 6352.4783 3860.2556 2049.7601 -42.1107 1118.3703 0.0000 23801.9946 4418.1962 47626.7734 302.2482 43208.5772 47679.2921 297.3830 LDB: ============= START OF LOAD BALANCING ============== 1915.01 LDB: ============== END OF LOAD BALANCING =============== 1915.01 LDB: =============== DONE WITH MIGRATION ================ 1915.01 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 6169.4619 6371.4110 3853.3425 2085.1230 -41.1190 1034.8054 0.0000 23815.1077 4372.8817 47661.0141 299.1482 43288.1324 47708.8972 299.3281 LDB: ============= START OF LOAD BALANCING ============== 1916.34 LDB: ============== END OF LOAD BALANCING =============== 1916.34 LDB: =============== DONE WITH MIGRATION ================ 1916.34 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 6109.4699 6306.5529 3907.0415 2087.1432 -42.5108 1094.4389 0.0000 23822.3008 4355.5522 47639.9886 297.9627 43284.4364 47686.9001 299.6816 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 6003.9726 6432.1245 3878.8144 2071.5486 -42.3577 1129.9194 0.0000 23834.3187 4346.0214 47654.3619 297.3107 43308.3405 47702.2730 298.6813 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 6082.9683 6303.6134 3835.8844 2067.5520 -42.1622 1174.3550 0.0000 23812.8194 4424.6330 47659.6635 302.6885 43235.0305 47703.3691 300.6809 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 6098.4517 6370.9971 3845.2268 2061.1047 -41.2011 1092.6798 0.0000 23791.0854 4404.0331 47622.3775 301.2793 43218.3444 47673.2875 297.7406 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 6057.8748 6389.9584 3856.9889 2069.2227 -41.3808 1121.6106 0.0000 23772.0690 4370.6054 47596.9490 298.9925 43226.3436 47647.2375 298.9642 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 6024.5160 6420.2423 3869.8583 2050.9535 -42.2772 1139.3164 0.0000 23801.0476 4331.2925 47594.9494 296.3031 43263.6568 47634.9869 296.9205 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: 1912.09, 0.0133056/step Wall: 1924.26, 0.013392/step, 0.22692 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 6088.4119 6410.4217 3817.6536 2110.5544 -42.3224 1075.1413 0.0000 23814.9643 4405.4128 47680.2376 301.3737 43274.8248 47730.0104 299.9501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE domain-step1.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 6053.6787 6445.7474 3885.7291 2042.5671 -41.6115 1121.2080 0.0000 23758.8978 4437.3824 47703.5991 303.5607 43266.2168 47750.8886 300.0121 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 6089.2825 6427.2362 3853.4030 2069.9067 -41.1287 1104.7750 0.0000 23762.5639 4391.7305 47657.7691 300.4376 43266.0386 47708.5617 303.0098 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 6062.3802 6448.1057 3879.0195 2014.8080 -41.8219 1164.6980 0.0000 23760.2000 4355.6064 47642.9959 297.9664 43287.3895 47686.3030 300.6223 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 6058.4035 6401.9432 3882.5547 2000.8517 -40.2150 1083.9797 0.0000 23806.9699 4403.8075 47598.2953 301.2638 43194.4878 47647.4123 299.8808 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 6084.7490 6397.0509 3874.3292 2040.4204 -40.0671 1114.0356 0.0000 23768.0996 4365.8481 47604.4657 298.6670 43238.6176 47649.7239 298.3890 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 5960.4423 6440.3888 3892.2510 2052.1579 -41.6362 1119.4044 0.0000 23763.9817 4367.3756 47554.3654 298.7715 43186.9898 47605.2254 297.5451 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 6041.5217 6413.5519 3895.8116 2035.4123 -41.5690 1140.1282 0.0000 23767.9255 4338.3970 47591.1793 296.7891 43252.7823 47631.5694 297.3566 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 5999.8238 6354.0024 3882.8276 2104.1710 -42.4715 1124.8061 0.0000 23762.8998 4407.0914 47593.1506 301.4885 43186.0593 47643.1107 297.3497 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 6024.3029 6430.6476 3895.2821 2044.4873 -43.5187 1068.0737 0.0000 23801.9771 4362.1274 47583.3794 298.4125 43221.2521 47637.4615 295.9599 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: 1925.55, 0.0134539/step Wall: 1937.8, 0.013541/step, 0.225684 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 6017.0174 6505.1837 3898.4312 2046.2156 -40.4786 1136.7176 0.0000 23762.5211 4324.9887 47650.5967 295.8718 43325.6080 47696.1853 297.8143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE domain-step1.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 5995.4555 6378.7427 3923.4892 2016.9798 -40.0213 1192.1423 0.0000 23817.2930 4331.4570 47615.5383 296.3143 43284.0812 47660.3768 298.4465 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 6156.2968 6474.8084 3872.4041 2063.5513 -42.0872 1012.2694 0.0000 23801.9002 4292.3982 47631.5411 293.6423 43339.1429 47681.5646 299.5762 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 6055.6089 6425.2953 3893.0514 2045.8224 -41.1740 1128.5252 0.0000 23801.4447 4321.1442 47629.7182 295.6088 43308.5740 47669.3992 298.6878 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 6002.0599 6449.9771 3961.6780 2049.7927 -42.1375 1086.0456 0.0000 23782.9135 4359.7935 47650.1227 298.2528 43290.3292 47695.5564 299.8285 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 6049.2389 6441.0742 3915.9715 2024.5593 -41.0873 1050.1167 0.0000 23809.5997 4356.7878 47606.2608 298.0472 43249.4730 47654.5338 297.8155 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 6040.5171 6366.7449 3860.8954 2092.3389 -39.2376 1099.0110 0.0000 23785.1469 4436.2475 47641.6642 303.4830 43205.4167 47686.9376 298.3553 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 6019.8709 6330.3945 3930.1611 2112.9038 -41.1303 1139.3211 0.0000 23781.5397 4381.3291 47654.3899 299.7261 43273.0608 47709.5183 298.5454 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 6027.9361 6479.3918 3884.5479 2033.4131 -41.7104 1147.2713 0.0000 23764.1790 4385.0065 47680.0352 299.9777 43295.0287 47724.8448 300.1911 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 6115.0123 6324.5521 3877.2957 2122.1793 -41.6754 1162.2524 0.0000 23745.7022 4455.5856 47760.9042 304.8060 43305.3186 47813.9597 302.8139 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: 1939.55, 0.0140028/step Wall: 1951.89, 0.0140891/step, 0.230905 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 6154.1402 6375.9044 3874.7765 2032.9986 -41.4779 1156.9651 0.0000 23789.9420 4440.0790 47783.3278 303.7452 43343.2488 47835.2964 304.9565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE domain-step1.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 6122.4676 6351.8280 3886.2542 2116.8587 -39.9497 1087.3940 0.0000 23802.0872 4522.8654 47849.8054 309.4086 43326.9400 47899.1702 304.4517 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 6022.2739 6392.5744 3908.1454 2076.8013 -41.0226 1159.7711 0.0000 23779.6477 4431.9356 47730.1266 303.1881 43298.1910 47780.7693 303.1746 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 6111.9265 6355.5552 3926.0391 2068.2346 -40.1337 1089.6887 0.0000 23850.0982 4352.1310 47713.5397 297.7286 43361.4087 47760.0718 301.9977 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 6101.0863 6354.6410 3814.8545 2095.2035 -42.3140 1053.6452 0.0000 23790.8315 4453.0434 47620.9913 304.6320 43167.9479 47667.0946 299.5670 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 6081.0077 6406.4932 3852.6428 2112.9844 -42.0230 1088.7733 0.0000 23756.2651 4352.3189 47608.4622 297.7415 43256.1433 47654.9269 299.2565 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 6129.7727 6430.8810 3856.0025 2034.8406 -42.8600 1145.2147 0.0000 23767.5243 4305.8223 47627.1980 294.5607 43321.3757 47671.7000 299.0952 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 6119.8294 6380.3412 3826.5126 2107.1349 -42.2131 1125.5501 0.0000 23740.6142 4381.3064 47639.0758 299.7245 43257.7694 47691.0062 300.1816 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 6070.9046 6405.6925 3886.9037 2050.7824 -41.4966 1121.6445 0.0000 23769.7198 4358.6535 47622.8044 298.1749 43264.1509 47670.7258 298.3544 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 6081.2448 6430.9300 3914.8374 2012.7941 -41.3040 1132.9020 0.0000 23708.5140 4402.3914 47642.3098 301.1670 43239.9184 47685.7399 300.0167 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: 1953.11, 0.0135623/step Wall: 1965.54, 0.0136478/step, 0.219881 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 6066.6135 6334.9104 3895.2940 2099.4166 -41.8938 1131.7083 0.0000 23724.5149 4375.7092 47586.2731 299.3416 43210.5639 47635.9062 300.7604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE domain-step1.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 6030.2383 6418.3720 3880.0087 2085.6049 -42.1157 1082.1476 0.0000 23794.0326 4383.8984 47632.1868 299.9019 43248.2884 47678.6802 300.1092 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 6026.2421 6320.5655 3867.3874 2103.8327 -41.4739 1124.9511 0.0000 23790.7557 4453.7532 47646.0138 304.6806 43192.2606 47697.2256 300.5531 LDB: ============= START OF LOAD BALANCING ============== 1969.69 LDB: ============== END OF LOAD BALANCING =============== 1969.69 LDB: =============== DONE WITH MIGRATION ================ 1969.69 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 6094.1647 6476.2238 3922.5632 2039.9876 -41.0631 1067.8432 0.0000 23784.4876 4260.3517 47604.5587 291.4500 43344.2070 47648.0890 301.0159 LDB: ============= START OF LOAD BALANCING ============== 1971.02 LDB: ============== END OF LOAD BALANCING =============== 1971.02 LDB: =============== DONE WITH MIGRATION ================ 1971.02 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 6118.6501 6334.6379 3893.4944 2053.2557 -41.8364 1087.9855 0.0000 23762.4063 4262.6921 47471.2857 291.6101 43208.5935 47519.7287 296.8477 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 6185.4486 6337.9067 3885.1364 2073.1346 -41.5508 983.1305 0.0000 23794.9503 4379.9129 47598.0692 299.6292 43218.1562 47652.1825 296.6837 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 6001.4136 6353.1312 3883.2635 2063.8110 -41.8825 1125.5442 0.0000 23794.7613 4467.8072 47647.8495 305.6420 43180.0423 47692.2625 299.2903 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 6012.4323 6441.0129 3870.3107 2035.4870 -42.6532 1144.0326 0.0000 23790.9023 4304.3168 47555.8414 294.4577 43251.5247 47596.2645 298.3024 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 6031.1647 6541.3498 3868.2109 1998.8148 -40.9638 1116.1990 0.0000 23789.7410 4406.4307 47710.9472 301.4433 43304.5165 47748.2544 300.1994 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 6085.3204 6344.2060 3875.8146 2077.1046 -42.0447 1066.8375 0.0000 23811.1209 4445.2706 47663.6298 304.1003 43218.3592 47710.8906 301.8189 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: 1966.39, 0.013281/step Wall: 1978.91, 0.0133672/step, 0.211647 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 6005.5337 6360.6053 3859.3907 2110.3114 -41.0500 1157.0101 0.0000 23791.1651 4413.5326 47656.4991 301.9291 43242.9664 47699.5773 300.5074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE domain-step1.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 6121.4732 6399.7871 3863.2441 2091.7483 -41.5658 1067.2674 0.0000 23748.9957 4419.3218 47670.2719 302.3252 43250.9500 47717.8344 300.7627 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 6103.4596 6450.1395 3886.1179 2047.6188 -42.4154 1074.4068 0.0000 23761.3124 4371.0440 47651.6834 299.0225 43280.6394 47699.5160 299.4403 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 6144.7349 6344.3476 3878.0987 2056.7526 -42.9506 1115.4848 0.0000 23738.4895 4463.0726 47698.0301 305.3181 43234.9575 47753.1456 301.6618 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 6125.5002 6378.1069 3872.8773 2058.0008 -41.6516 1122.7890 0.0000 23772.4062 4417.5319 47705.5606 302.2027 43288.0287 47756.4821 301.3945 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 6105.4277 6396.8103 3907.5997 2070.4435 -42.3155 1051.1582 0.0000 23812.3794 4378.1161 47679.6195 299.5063 43301.5034 47725.9630 301.1407 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 6191.3094 6395.5041 3867.6062 2061.2463 -41.7518 1025.4053 0.0000 23771.0989 4323.1308 47593.5493 295.7447 43270.4185 47644.3856 300.2170 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 6051.3590 6311.8502 3932.1736 2090.0241 -40.5646 1170.0890 0.0000 23735.4499 4381.4758 47631.8570 299.7361 43250.3812 47679.4236 299.8947 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 6095.4393 6309.4613 3851.5008 2093.4886 -41.2755 1149.5521 0.0000 23793.7553 4436.4623 47688.3841 303.4977 43251.9218 47742.5522 301.3976 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 6088.8704 6432.6833 3884.4237 2093.2075 -41.0177 1136.3685 0.0000 23764.1498 4285.5811 47644.2665 293.1760 43358.6854 47689.0400 301.1753 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: 1980.29, 0.0138985/step Wall: 1992.89, 0.013987/step, 0.217576 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 6171.5024 6366.3443 3870.0235 2088.9201 -40.4062 1016.1762 0.0000 23803.7731 4357.0054 47633.3388 298.0621 43276.3334 47675.7139 299.3989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE domain-step1.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 6135.9205 6342.1211 3925.9837 2102.1180 -40.4382 1061.1181 0.0000 23783.1653 4337.7911 47647.7796 296.7477 43309.9884 47694.2453 299.2281 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 6034.4180 6397.5378 3893.3863 2086.8437 -41.9538 1131.0674 0.0000 23768.5232 4372.8589 47642.6816 299.1466 43269.8227 47688.9508 300.5204 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 6012.4713 6440.4638 3877.0877 2070.0146 -40.6729 1144.1845 0.0000 23812.4553 4292.1985 47608.2027 293.6287 43316.0042 47653.5106 297.9607 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 6042.9639 6344.4686 3904.2116 2105.1419 -40.5030 1127.7057 0.0000 23771.2798 4372.2480 47627.5164 299.1048 43255.2684 47674.3972 298.9281 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 6012.5135 6365.8791 3880.9830 2143.9071 -40.2011 1136.7576 0.0000 23807.2489 4327.6108 47634.6988 296.0512 43307.0880 47681.0524 297.9117 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 6060.4906 6390.9588 3874.9387 2069.8340 -38.6334 1110.9298 0.0000 23840.8833 4315.9438 47625.3457 295.2531 43309.4019 47669.3219 298.9951 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 6025.2889 6441.3511 3894.9328 2066.4006 -39.0305 1045.3843 0.0000 23833.2677 4358.7970 47626.3918 298.1847 43267.5948 47673.5879 299.2849 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 6102.0750 6406.7881 3911.2609 2071.3369 -39.8572 1051.0015 0.0000 23788.9123 4380.6337 47672.1513 299.6785 43291.5176 47723.6266 298.7062 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 6089.9686 6365.2672 3831.9835 2084.1297 -41.7223 1168.0827 0.0000 23777.9707 4424.7062 47700.3863 302.6935 43275.6801 47748.9232 300.3051 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: 1994.62, 0.0143278/step Wall: 2007.31, 0.0144103/step, 0.220158 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 6095.6213 6482.0025 3857.8790 2067.8910 -40.5990 1046.5570 0.0000 23791.9995 4472.7009 47774.0523 305.9768 43301.3514 47827.0722 301.9171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE domain-step1.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 6125.4816 6264.3065 3909.7845 2105.6179 -40.2277 1146.1018 0.0000 23798.8989 4461.4308 47771.3943 305.2058 43309.9635 47820.4862 303.9976 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 6073.6302 6511.9162 3884.3514 2125.1432 -40.4464 1052.3626 0.0000 23758.3987 4447.9045 47813.2605 304.2805 43365.3560 47867.6612 304.7049 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 6148.5753 6305.6896 3905.0642 2072.7063 -39.3942 1117.4524 0.0000 23758.1599 4470.0814 47738.3349 305.7976 43268.2535 47786.2360 303.5748 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 6082.0541 6424.3468 3906.8749 2093.6933 -40.0684 1054.9217 0.0000 23776.0804 4411.3625 47709.2653 301.7807 43297.9027 47757.9767 303.9149 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 6184.2965 6474.8875 3867.0979 2063.7975 -40.6050 1070.4616 0.0000 23770.6994 4347.5806 47738.2159 297.4174 43390.6353 47784.6752 302.8263 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 6086.1577 6441.6204 3944.6418 2037.1046 -40.9115 1095.5945 0.0000 23758.6636 4373.9686 47696.8397 299.2226 43322.8711 47739.8766 303.8814 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 6055.3489 6375.9868 3858.4193 2086.6736 -41.9695 1182.5672 0.0000 23749.2469 4322.8386 47589.1117 295.7248 43266.2731 47638.9686 300.0651 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 6136.7725 6296.0235 3854.7651 2090.2631 -40.1797 1129.4763 0.0000 23743.9795 4342.1522 47553.2525 297.0460 43211.1003 47599.2856 299.0906 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 6046.9709 6462.8734 3883.0392 2032.9732 -40.9242 1074.0886 0.0000 23734.3806 4316.0704 47509.4722 295.2618 43193.4018 47559.5098 295.8387 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: 2008.33, 0.0137131/step Wall: 2021.1, 0.0137976/step, 0.206964 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 6104.7383 6309.7087 3878.2720 2102.4012 -41.1054 1118.5847 0.0000 23757.2053 4353.5792 47583.3841 297.8277 43229.8048 47630.7014 296.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE domain-step1.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 6109.1668 6340.3246 3894.9242 2084.8811 -41.7691 1118.0757 0.0000 23817.5485 4270.6622 47593.8138 292.1554 43323.1516 47635.4899 298.8719 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 6081.2029 6294.8019 3900.4922 2065.0621 -42.0406 1062.9591 0.0000 23791.5877 4413.2984 47567.3637 301.9131 43154.0653 47612.2537 296.0955 LDB: ============= START OF LOAD BALANCING ============== 2025.21 LDB: ============== END OF LOAD BALANCING =============== 2025.21 LDB: =============== DONE WITH MIGRATION ================ 2025.21 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 6044.0654 6322.6743 3925.1874 2098.4160 -42.0405 1153.3573 0.0000 23827.6508 4357.9602 47687.2708 298.1274 43329.3106 47733.0215 299.1181 LDB: ============= START OF LOAD BALANCING ============== 2026.54 LDB: ============== END OF LOAD BALANCING =============== 2026.54 LDB: =============== DONE WITH MIGRATION ================ 2026.54 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 6130.6398 6443.6858 3866.8300 2058.8117 -40.8563 1086.1707 0.0000 23801.1198 4383.9528 47730.3542 299.9056 43346.4014 47778.5950 300.8829 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 6087.5835 6457.4045 3938.9437 2001.9770 -41.4513 1078.7317 0.0000 23757.2345 4388.0977 47668.5212 300.1891 43280.4236 47716.9967 300.7421 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 6146.0604 6386.4895 3896.2579 2118.5663 -43.1471 1064.2588 0.0000 23784.5211 4319.0066 47672.0135 295.4626 43353.0069 47722.8133 298.7883 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 6012.4993 6487.8164 3831.0196 2077.0457 -40.7524 1122.1546 0.0000 23725.6353 4416.3914 47631.8098 302.1247 43215.4185 47674.7769 301.4031 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 6104.5925 6406.8800 3871.0871 2096.8475 -40.5358 1044.3146 0.0000 23743.5367 4321.1601 47547.8826 295.6099 43226.7225 47591.4496 298.0638 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 6165.3041 6365.7279 3838.5072 2084.6615 -41.4684 1090.3842 0.0000 23723.5413 4327.9668 47554.6245 296.0756 43226.6577 47605.2858 296.1303 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: 2021.69, 0.0133544/step Wall: 2034.54, 0.0134404/step, 0.197872 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 6096.2047 6470.1907 3890.2911 2086.5266 -43.4747 1058.5867 0.0000 23750.4039 4332.8783 47641.6073 296.4116 43308.7290 47687.1255 299.8832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE domain-step1.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 6134.0369 6345.2243 3902.7398 2126.3776 -41.3920 1066.4174 0.0000 23799.7184 4308.9693 47642.0918 294.7760 43333.1225 47693.8010 300.3204 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 6135.0683 6342.6216 3919.6347 2055.7719 -41.9785 1111.9784 0.0000 23728.5101 4326.9668 47578.5734 296.0072 43251.6065 47628.9507 298.5408 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 6073.9985 6354.0353 3862.9937 2062.9469 -42.9769 1122.8494 0.0000 23754.0262 4373.9392 47561.8123 299.2205 43187.8731 47607.2178 298.6257 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 6038.7541 6422.1211 3855.0920 2080.2039 -41.9450 1109.8668 0.0000 23706.8349 4344.4861 47515.4140 297.2057 43170.9278 47559.6523 297.5206 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 6081.9966 6375.4647 3879.2806 2048.9951 -40.9159 1141.4431 0.0000 23707.5898 4380.9430 47574.7970 299.6997 43193.8540 47624.7544 298.7342 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 6129.4396 6410.0463 3873.7372 2051.9639 -40.2695 1070.4615 0.0000 23738.8010 4369.6365 47603.8166 298.9262 43234.1801 47651.8098 299.0141 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 6122.4607 6342.1831 3869.4159 2041.0439 -39.9903 1122.9585 0.0000 23779.9085 4434.1227 47672.1030 303.3377 43237.9803 47715.4513 299.2458 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 5985.1053 6430.5173 3898.5240 2087.4272 -40.7466 1142.5618 0.0000 23788.8813 4343.0490 47635.3193 297.1074 43292.2703 47682.4856 300.0854 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 6028.2796 6465.7425 3907.4736 2103.2513 -41.4050 1061.7709 0.0000 23773.1953 4370.6791 47668.9873 298.9975 43298.3082 47718.3952 299.5113 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: 2035.06, 0.0133702/step Wall: 2048, 0.0134545/step, 0.194342 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 6001.1833 6409.0703 3855.0700 2131.3431 -40.0777 1121.4679 0.0000 23827.0654 4363.9246 47669.0468 298.5354 43305.1222 47718.5972 299.3797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE domain-step1.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 6020.8581 6334.4705 3897.9739 2132.6838 -40.7821 1142.0042 0.0000 23732.9424 4392.8671 47613.0179 300.5154 43220.1508 47661.5221 300.2905 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 6063.3034 6464.7118 3872.0209 2083.9793 -38.5731 1085.4704 0.0000 23754.5845 4374.9400 47660.4371 299.2890 43285.4971 47705.8109 300.3652 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 5982.6933 6450.2191 3896.5256 2095.7859 -41.4624 1082.1248 0.0000 23784.1891 4378.1018 47628.1771 299.5053 43250.0753 47677.8771 299.9846 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 6150.8460 6311.8755 3949.6683 2061.0247 -39.7723 1036.6183 0.0000 23804.2560 4392.9935 47667.5101 300.5240 43274.5166 47719.3852 300.9358 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 6058.9797 6405.3630 3902.2009 2056.0338 -41.1884 1066.9034 0.0000 23818.5869 4411.8872 47678.7664 301.8166 43266.8793 47727.0530 300.4777 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 6048.7360 6443.0373 3840.4859 2073.1549 -40.9401 1075.7205 0.0000 23840.6040 4358.4938 47639.2923 298.1639 43280.7985 47694.1089 299.7903 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 6037.0600 6380.6982 3891.7247 2093.7273 -40.7474 1130.6713 0.0000 23810.5318 4381.0041 47684.6700 299.7039 43303.6659 47740.2800 298.4213 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 6087.5834 6420.9850 3871.4196 2077.4335 -39.9047 1095.8520 0.0000 23829.3619 4347.3752 47690.1059 297.4033 43342.7307 47736.3384 301.0645 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 6128.3748 6418.7146 3857.5699 2087.3985 -41.5815 1096.3432 0.0000 23788.9742 4315.7968 47651.5906 295.2430 43335.7938 47701.2205 299.0049 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: 2048.58, 0.0135237/step Wall: 2061.61, 0.0136082/step, 0.192783 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 6096.8961 6420.0353 3883.2878 2118.6373 -42.0545 1042.5332 0.0000 23818.5409 4306.4289 47644.3050 294.6022 43337.8761 47693.0087 300.2879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE domain-step1.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 6190.9070 6371.2916 3894.3175 2107.4620 -41.5256 1095.3767 0.0000 23772.0907 4278.9507 47668.8707 292.7224 43389.9199 47719.6812 300.2734 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 6124.3872 6327.7699 3883.6006 2127.2659 -41.4954 1051.4903 0.0000 23809.9898 4402.7211 47685.7295 301.1895 43283.0084 47735.4403 300.8661 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 6067.0154 6328.0819 3899.1620 2100.7064 -41.8434 1135.3599 0.0000 23791.9883 4420.6612 47701.1317 302.4168 43280.4706 47749.2372 301.7617 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 6124.5081 6371.1728 3892.8770 2077.2928 -40.0825 1114.5386 0.0000 23751.3744 4333.2598 47624.9410 296.4377 43291.6812 47669.9571 301.3157 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 6075.8729 6426.3634 3943.9402 2063.9105 -41.0357 1042.7054 0.0000 23754.7276 4414.8575 47681.3418 302.0198 43266.4843 47730.6401 300.5325 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 6160.0949 6296.0213 3921.9612 2118.8767 -41.3131 1043.8258 0.0000 23787.9421 4359.2539 47646.6629 298.2159 43287.4089 47697.1050 300.8945 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 5943.2745 6509.9037 3838.2086 2066.8835 -41.1938 1104.8605 0.0000 23835.9636 4358.2117 47616.1122 298.1446 43257.9005 47657.4551 299.0599 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 6043.3944 6396.4040 3852.7839 2095.9499 -41.4120 1084.8904 0.0000 23819.3205 4353.8670 47605.1981 297.8474 43251.3311 47651.8348 296.6565 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 6121.6147 6333.4715 3836.4341 2060.3705 -42.0551 1037.4512 0.0000 23833.1800 4394.5636 47575.0303 300.6315 43180.4668 47625.0184 300.0296 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: 2062.38, 0.0137959/step Wall: 2075.49, 0.0138828/step, 0.192817 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 6103.9139 6373.7729 3885.3205 2041.2919 -41.3871 1042.9112 0.0000 23801.2868 4365.4127 47572.5229 298.6372 43207.1102 47623.6151 297.1087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE domain-step1.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 6042.8001 6260.5394 3865.2430 2092.5973 -40.5650 1157.7504 0.0000 23769.2578 4394.1658 47541.7889 300.6042 43147.6230 47586.7503 298.2373 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 6080.6258 6308.8379 3916.8094 2117.2343 -39.8031 1069.4283 0.0000 23733.6498 4334.5932 47521.3756 296.5289 43186.7824 47569.5788 296.5148 LDB: ============= START OF LOAD BALANCING ============== 2079.74 LDB: ============== END OF LOAD BALANCING =============== 2079.74 LDB: =============== DONE WITH MIGRATION ================ 2079.74 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 6093.5813 6402.0391 3887.8524 2051.0523 -40.2844 1062.7169 0.0000 23733.0061 4290.6694 47480.6331 293.5241 43189.9637 47529.6217 296.1620 LDB: ============= START OF LOAD BALANCING ============== 2081.13 LDB: ============== END OF LOAD BALANCING =============== 2081.13 LDB: =============== DONE WITH MIGRATION ================ 2081.13 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 6059.6749 6347.6917 3924.0042 2061.6881 -40.8963 1095.4184 0.0000 23719.5797 4291.7822 47458.9428 293.6002 43167.1606 47505.8358 295.3164 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 6081.5321 6308.0911 3878.6517 2133.3611 -41.2214 1031.5537 0.0000 23754.9589 4315.9791 47462.9062 295.2555 43146.9272 47511.9179 294.3917 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 6010.6057 6344.5756 3901.8731 2092.4491 -42.0997 1133.8307 0.0000 23758.8376 4263.9003 47463.9725 291.6928 43200.0722 47503.4791 293.5964 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 6100.2628 6285.1081 3856.5618 2100.9956 -41.4701 1082.8610 0.0000 23746.8063 4289.8239 47420.9493 293.4662 43131.1255 47471.2847 293.0735 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 6028.3493 6434.7081 3887.8179 2063.0030 -41.7256 1068.8657 0.0000 23712.2493 4307.9785 47461.2462 294.7082 43153.2677 47509.6114 293.2786 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 6095.6615 6384.3783 3873.6568 2058.6266 -39.1370 1071.9093 0.0000 23766.8472 4277.2715 47489.2141 292.6075 43211.9426 47535.7101 294.8219 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: 2076.01, 0.0136348/step Wall: 2089.21, 0.0137217/step, 0.186767 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 6092.3371 6362.4641 3885.1957 2108.8598 -40.7449 1077.5370 0.0000 23749.1928 4326.6918 47561.5335 295.9884 43234.8417 47608.2422 296.4106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE domain-step1.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 6060.9602 6436.5926 3867.0544 2088.6340 -39.2988 1107.9764 0.0000 23771.8268 4304.0042 47597.7499 294.4363 43293.7457 47640.4514 298.4421 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 6080.1822 6344.6922 3901.2234 2136.7735 -41.3315 1046.8061 0.0000 23795.2065 4328.4738 47592.0261 296.1103 43263.5523 47643.9827 300.5842 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 6099.1149 6385.7391 3928.1712 2100.9121 -39.7633 1069.3067 0.0000 23778.7640 4333.6718 47655.9165 296.4659 43322.2447 47707.0039 298.6795 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 6027.4037 6419.5936 3910.7647 2090.5582 -39.8763 1087.0829 0.0000 23812.2607 4259.0785 47566.8659 291.3629 43307.7875 47610.6793 298.7342 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 6047.1244 6377.2644 3934.1527 2101.2152 -40.9019 1078.9146 0.0000 23808.5514 4312.6096 47618.9303 295.0250 43306.3207 47663.5252 296.8080 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 6063.5567 6455.3997 3892.7135 2079.1465 -39.7662 1088.7629 0.0000 23760.6154 4363.5193 47663.9478 298.5077 43300.4285 47708.9871 299.6169 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 6135.6552 6310.9738 3948.2413 2082.4943 -42.4172 1091.3086 0.0000 23770.8102 4414.9039 47711.9701 302.0229 43297.0661 47757.5677 300.4355 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 5999.2660 6356.9319 3933.7890 2090.1108 -41.2684 1122.9359 0.0000 23763.4530 4337.7928 47563.0110 296.7478 43225.2182 47606.8270 298.7076 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 6103.7570 6417.3017 3859.2816 2025.9827 -39.7704 1053.1153 0.0000 23740.1898 4346.6201 47506.4778 297.3516 43159.8578 47560.3437 296.8904 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: 2089.45, 0.0134397/step Wall: 2102.74, 0.0135274/step, 0.180365 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 6015.9995 6321.4672 3882.2701 2128.2631 -41.5892 1111.3048 0.0000 23725.4357 4407.4174 47550.5685 301.5108 43143.1511 47600.0501 297.1916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE domain-step1.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 6099.0022 6426.7601 3900.2289 2035.9922 -40.8116 1044.7446 0.0000 23740.2600 4369.8208 47575.9972 298.9388 43206.1764 47618.0699 297.9893 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 6075.4133 6401.4177 3892.7700 2097.7587 -41.0417 1079.7751 0.0000 23748.4079 4359.6500 47614.1509 298.2430 43254.5009 47656.8047 299.6037 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 6087.9805 6436.8833 3833.3245 2080.8628 -41.3579 1070.5588 0.0000 23754.9366 4448.8580 47672.0467 304.3457 43223.1887 47724.5156 301.7215 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 6163.7729 6481.1262 3849.0155 2047.5229 -41.1952 1074.0791 0.0000 23702.9290 4412.3563 47689.6067 301.8487 43277.2504 47742.4157 302.4027 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 6071.4058 6479.6245 3893.9631 2086.3261 -39.5753 1158.0966 0.0000 23695.6940 4375.1340 47720.6689 299.3023 43345.5348 47763.5085 302.8635 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 6156.1317 6410.5120 3908.5312 2070.3768 -41.5764 1101.0966 0.0000 23721.0945 4347.7849 47673.9514 297.4313 43326.1665 47719.8448 301.7802 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 6106.3718 6389.9145 3905.9730 2091.3170 -39.1556 1040.7027 0.0000 23801.7133 4477.6429 47774.4796 306.3149 43296.8367 47823.8916 302.4507 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 6195.3237 6425.6880 3892.2385 2063.1174 -40.2592 1066.6837 0.0000 23757.9313 4446.5072 47807.2308 304.1849 43360.7236 47859.3034 304.9270 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 6166.3890 6301.2156 3935.0920 2074.1311 -40.8963 1075.1681 0.0000 23810.2154 4407.6997 47729.0146 301.5301 43321.3148 47778.2875 303.7774 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: 2102.86, 0.0134057/step Wall: 2116.23, 0.0134941/step, 0.176172 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 6096.9544 6348.4950 3944.1313 2119.6983 -38.8173 1095.0239 0.0000 23795.1545 4427.7300 47788.3702 302.9004 43360.6402 47831.3902 302.9247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE domain-step1.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 6144.5491 6455.2003 3888.2146 2115.8101 -40.6644 1077.7945 0.0000 23812.6240 4316.4387 47769.9671 295.2869 43453.5283 47810.3615 302.8150 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 6143.0240 6359.7092 3889.0164 2134.7693 -40.1279 1038.9796 0.0000 23799.0075 4494.2568 47818.6349 307.4515 43324.3781 47871.2315 303.5201 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 6085.3375 6521.5818 3899.6754 2002.5697 -40.6898 1145.5140 0.0000 23764.5561 4384.1928 47762.7374 299.9220 43378.5446 47810.7169 303.9230 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 6069.2766 6465.3033 3861.6136 2074.7523 -41.6335 1074.6459 0.0000 23770.6193 4414.8860 47689.4634 302.0217 43274.5774 47735.1910 302.5807 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 6079.7951 6471.7250 3884.6390 2059.2844 -40.7652 1069.9419 0.0000 23755.2489 4441.5243 47721.3934 303.8440 43279.8691 47766.4679 301.8334 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 6082.8219 6462.0294 3912.2256 2020.0203 -40.0948 1036.9892 0.0000 23789.4847 4450.8086 47714.2849 304.4792 43263.4763 47760.7132 303.3124 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 6154.8108 6342.1773 3901.7270 2088.3197 -40.2708 1091.4167 0.0000 23797.6158 4357.2813 47693.0778 298.0810 43335.7965 47741.2727 301.3626 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 6002.0924 6456.8836 3914.4937 2030.8506 -41.2047 1112.0972 0.0000 23820.4268 4417.2967 47712.9363 302.1866 43295.6395 47756.1250 301.6526 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 6078.9341 6337.7927 3855.4384 2090.5153 -40.7926 1103.9007 0.0000 23789.0758 4420.9184 47635.7828 302.4344 43214.8644 47685.4597 300.6264 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: 2116.29, 0.0134317/step Wall: 2129.75, 0.0135189/step, 0.172741 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 6061.1213 6497.6526 3819.3125 2042.9951 -39.8652 1121.6096 0.0000 23770.0916 4321.9865 47594.9040 295.6665 43272.9175 47640.9772 298.5752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE domain-step1.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 6052.6761 6366.2614 3877.8864 2139.4352 -40.3089 1074.9211 0.0000 23757.2143 4397.1622 47625.2478 300.8092 43228.0856 47671.9061 299.6109 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 6108.2859 6414.4596 3863.4991 2069.7611 -40.7074 1042.7879 0.0000 23784.9889 4356.3922 47599.4673 298.0202 43243.0751 47645.9886 298.8049 LDB: ============= START OF LOAD BALANCING ============== 2133.88 LDB: ============== END OF LOAD BALANCING =============== 2133.88 LDB: =============== DONE WITH MIGRATION ================ 2133.88 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 6114.2315 6416.9815 3909.7321 2031.7021 -40.5103 1020.7489 0.0000 23785.0489 4341.1910 47579.1258 296.9802 43237.9347 47627.1350 298.8240 LDB: ============= START OF LOAD BALANCING ============== 2135.22 LDB: ============== END OF LOAD BALANCING =============== 2135.22 LDB: =============== DONE WITH MIGRATION ================ 2135.22 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 6009.0733 6420.4252 3858.4890 2064.2912 -40.6380 1126.3892 0.0000 23772.0028 4373.3830 47583.4157 299.1825 43210.0327 47625.2873 297.1401 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 6030.0820 6405.1485 3851.9083 2076.1621 -41.4417 1190.9491 0.0000 23827.6101 4268.3049 47608.7233 291.9941 43340.4184 47654.4186 298.7667 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 6105.8142 6317.2467 3907.4063 2048.0474 -41.9459 1027.6708 0.0000 23821.9456 4427.1615 47613.3466 302.8615 43186.1851 47665.2456 298.3298 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 5961.6638 6431.9148 3826.6085 2100.8401 -41.3578 1150.9982 0.0000 23805.2935 4387.3887 47623.3498 300.1406 43235.9612 47671.8760 298.2710 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 6078.7346 6379.0120 3872.3045 2044.4586 -41.2462 1108.0430 0.0000 23826.8981 4333.3631 47601.5677 296.4447 43268.2045 47642.7920 298.0877 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 6040.0019 6426.6734 3889.1365 2139.7008 -41.8433 1035.6256 0.0000 23749.4281 4408.0486 47646.7716 301.5540 43238.7231 47696.3659 299.0122 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: 2129.64, 0.0133478/step Wall: 2143.19, 0.0134353/step, 0.167941 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 6135.8483 6381.8295 3858.0816 2039.5178 -41.4219 1065.4648 0.0000 23737.5343 4455.7858 47632.6401 304.8197 43176.8543 47685.7331 300.5598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE domain-step1.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 6095.5236 6460.9327 3862.5764 2035.8865 -41.6021 1112.7088 0.0000 23730.0826 4360.8197 47616.9283 298.3230 43256.1086 47662.1334 300.8305 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 6046.8454 6417.4789 3870.3394 2075.6216 -40.8428 1094.3716 0.0000 23760.5502 4423.1225 47647.4869 302.5852 43224.3644 47688.1495 302.5676 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 5999.3704 6391.6867 3896.3825 2065.6731 -40.3766 1131.2985 0.0000 23758.6627 4382.9944 47585.6917 299.8400 43202.6973 47631.4648 300.3105 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 6166.3504 6367.3047 3878.3474 2113.3999 -41.6810 1003.8906 0.0000 23804.4816 4339.5695 47631.6631 296.8693 43292.0936 47684.1469 300.0878 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 6014.5148 6326.5925 3876.2172 2115.8672 -40.7536 1150.9894 0.0000 23796.6320 4433.2003 47673.2598 303.2746 43240.0595 47721.1219 299.9706 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 6133.5003 6334.2489 3877.5117 2122.1052 -42.1098 1072.5146 0.0000 23809.9892 4379.5516 47687.3116 299.6045 43307.7600 47733.3711 301.6017 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 6070.5810 6461.6628 3898.1502 2100.3770 -42.0869 1091.5147 0.0000 23764.4645 4357.9389 47702.6021 298.1260 43344.6632 47745.3218 301.9604 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 6110.0603 6316.7244 3885.9145 2056.3663 -41.2962 1109.9864 0.0000 23776.7652 4413.0498 47627.5706 301.8961 43214.5208 47679.6542 302.0333 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 6096.4127 6396.4461 3880.3739 2041.2121 -41.6588 1046.5698 0.0000 23782.5712 4356.8332 47558.7602 298.0503 43201.9270 47606.4644 298.2957 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: 2143.15, 0.0135155/step Wall: 2156.79, 0.0136034/step, 0.166263 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 6067.2470 6433.4446 3853.8220 2044.2259 -40.7877 1064.6177 0.0000 23780.6811 4374.5180 47577.7685 299.2601 43203.2505 47626.4236 297.6837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE domain-step1.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 6117.3917 6355.4148 3877.1918 2047.1964 -39.7438 1106.1679 0.0000 23778.9812 4330.0225 47572.6225 296.2162 43242.6001 47621.0910 297.6199 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 6079.5046 6335.0792 3889.6490 2093.5105 -39.2220 1133.2318 0.0000 23760.0595 4330.5179 47582.3305 296.2501 43251.8126 47628.6983 297.4658 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 6069.1354 6374.0041 3879.4594 2092.7287 -40.2640 1108.0306 0.0000 23742.9570 4351.6514 47577.7028 297.6958 43226.0513 47625.4395 299.8319 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 6109.0956 6399.9235 3942.8991 2098.8023 -39.9853 1077.0601 0.0000 23730.1469 4361.2277 47679.1698 298.3509 43317.9421 47724.5613 301.2732 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 6077.8389 6393.2817 3865.9703 2096.8702 -40.8662 1100.7434 0.0000 23743.3490 4444.9078 47682.0950 304.0755 43237.1872 47732.2752 302.2996 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 6040.9099 6433.4259 3880.8636 2075.3204 -40.4890 1172.8401 0.0000 23802.6893 4387.5193 47753.0796 300.1496 43365.5603 47802.6810 302.4949 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 6078.3105 6345.1381 3854.4221 2100.4445 -40.7676 1182.4045 0.0000 23807.2125 4465.3708 47792.5354 305.4754 43327.1646 47832.8548 304.5197 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 6029.4227 6408.2667 3898.2207 2059.5102 -40.3591 1175.0896 0.0000 23818.0492 4391.0687 47739.2687 300.3924 43348.2000 47779.9019 302.4514 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 6053.9314 6331.3291 3926.0523 2119.5455 -40.8704 1108.3860 0.0000 23754.8172 4502.4101 47755.6012 308.0092 43253.1911 47806.8249 303.8094 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: 2156.63, 0.0134773/step Wall: 2170.35, 0.0135616/step, 0.161986 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 6098.5186 6433.0436 3908.3777 2079.0343 -40.6097 1125.8364 0.0000 23773.7430 4358.5984 47736.5424 298.1711 43377.9440 47781.4730 302.2136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE domain-step1.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 6168.3947 6269.7340 3891.2126 2078.3043 -40.9867 1068.0539 0.0000 23773.9656 4459.5979 47668.2763 305.0804 43208.6784 47720.1975 302.6832 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 6015.7713 6405.5888 3880.6191 2071.3376 -40.5865 1110.3607 0.0000 23805.7840 4385.1584 47634.0334 299.9880 43248.8751 47681.6255 300.5560 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 6032.2967 6378.1103 3882.0628 2144.2214 -39.5007 1150.3633 0.0000 23774.7922 4364.7734 47687.1193 298.5935 43322.3459 47737.6065 298.7723 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 6035.0898 6385.0174 3880.1204 2047.5101 -40.9245 1160.6644 0.0000 23793.7191 4391.3117 47652.5085 300.4090 43261.1968 47698.8826 298.9320 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 6033.9474 6332.5983 3912.0963 2102.0361 -41.7687 1067.4862 0.0000 23799.7039 4430.8595 47636.9590 303.1145 43206.0995 47684.4109 298.9625 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 6139.8746 6288.9043 3898.9923 2115.0973 -39.8276 1098.4222 0.0000 23801.9982 4357.5476 47661.0089 298.0992 43303.4613 47706.5835 301.3584 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 6015.3604 6353.3792 3882.8723 2091.1837 -39.4445 1135.5047 0.0000 23798.2436 4378.6470 47615.7465 299.5426 43237.0994 47665.0659 299.2622 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 6044.5776 6412.1426 3890.1249 2038.1191 -40.5488 1129.7682 0.0000 23748.2536 4408.3423 47630.7795 301.5741 43222.4372 47674.5433 298.9240 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 6032.2618 6428.2748 3896.8921 2061.4412 -40.1383 1117.6571 0.0000 23734.9728 4325.0039 47556.3654 295.8729 43231.3615 47599.1422 298.0517 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: 2171.1, 0.0144724/step Wall: 2184.91, 0.0145576/step, 0.169838 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 6000.6887 6470.9129 3839.3875 2042.6305 -42.6334 1132.3766 0.0000 23746.3695 4351.6592 47541.3915 297.6964 43189.7323 47591.1409 296.4689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE domain-step1.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 6153.6107 6321.2464 3926.1846 2076.2721 -41.1129 1030.0589 0.0000 23745.8884 4327.4635 47539.6116 296.0412 43212.1480 47592.6683 295.8268 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 6072.8970 6404.5167 3867.8065 2095.2293 -41.5455 1106.2460 0.0000 23746.7328 4355.5915 47607.4744 297.9654 43251.8829 47653.1119 297.1059 LDB: ============= START OF LOAD BALANCING ============== 2189.06 LDB: ============== END OF LOAD BALANCING =============== 2189.06 LDB: =============== DONE WITH MIGRATION ================ 2189.06 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 6063.7776 6425.1024 3950.1169 2018.5945 -41.2170 1052.6819 0.0000 23752.2304 4313.4012 47534.6879 295.0791 43221.2867 47585.8646 298.5825 LDB: ============= START OF LOAD BALANCING ============== 2190.42 LDB: ============== END OF LOAD BALANCING =============== 2190.42 LDB: =============== DONE WITH MIGRATION ================ 2190.42 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 6025.1442 6368.5840 3903.3409 2055.3038 -41.7937 1100.2398 0.0000 23764.7906 4397.8479 47573.4575 300.8561 43175.6096 47619.5091 296.9084 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 6045.0787 6334.1885 3873.6297 2058.5485 -43.1877 1156.3908 0.0000 23769.3394 4351.2110 47545.1988 297.6657 43193.9879 47588.3042 298.5467 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 6080.0161 6420.2591 3926.3388 2054.6001 -43.0081 1032.5765 0.0000 23799.5041 4388.6740 47658.9606 300.2286 43270.2866 47708.8267 298.1179 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 6022.9299 6361.6941 3889.9119 2107.8084 -41.0773 1116.5843 0.0000 23764.1632 4366.3801 47588.3947 298.7034 43222.0146 47631.5672 298.5355 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 6024.5536 6429.9752 3920.2723 2049.2415 -42.2182 1067.0359 0.0000 23779.5802 4338.2894 47566.7301 296.7818 43228.4406 47614.2612 296.5346 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 5965.0625 6483.7389 3920.0478 2071.4010 -43.4051 1070.1496 0.0000 23797.3481 4327.3616 47591.7043 296.0342 43264.3427 47639.7324 297.6631 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: 2184.77, 0.013665/step Wall: 2198.66, 0.0137504/step, 0.156602 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 5999.2817 6333.1579 3895.1334 2078.5254 -41.6416 1143.5039 0.0000 23800.1673 4424.6018 47632.7297 302.6864 43208.1279 47672.9550 297.7380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE domain-step1.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 6071.7926 6333.7322 3898.5581 2147.9123 -42.6778 1056.8958 0.0000 23771.7708 4342.7576 47580.7415 297.0874 43237.9840 47625.6958 299.1780 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 6036.8599 6339.2966 3900.7894 2118.3160 -42.4751 1103.0110 0.0000 23771.4191 4337.2614 47564.4782 296.7114 43227.2167 47610.5559 296.4995 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 6059.9877 6483.9403 3870.5467 2049.3757 -40.7733 1067.2410 0.0000 23812.5034 4254.4486 47557.2701 291.0462 43302.8216 47606.9049 295.5883 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 6047.8807 6456.0408 3843.2305 2066.3346 -41.4592 1080.3224 0.0000 23761.2321 4418.2476 47631.8295 302.2517 43213.5819 47681.3801 297.8786 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 6015.4590 6401.1857 3842.5756 2079.6162 -41.3701 1146.6626 0.0000 23742.2194 4365.1119 47551.4604 298.6167 43186.3485 47596.0187 298.3533 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 5966.5560 6388.0987 3899.9183 2096.9328 -39.5918 1167.5903 0.0000 23750.8802 4340.7786 47571.1630 296.9520 43230.3844 47618.6090 297.3443 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 6015.8724 6384.3732 3901.4193 2035.4911 -40.8934 1148.5115 0.0000 23721.4929 4411.1401 47577.4071 301.7655 43166.2670 47625.2146 298.5672 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 6059.1337 6279.9119 3932.6752 2072.3427 -40.9377 1118.8891 0.0000 23727.1273 4440.6549 47589.7972 303.7846 43149.1423 47636.7539 298.3392 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 6061.3281 6320.3955 3935.0762 2069.9314 -41.6918 1117.6191 0.0000 23734.7067 4341.1285 47538.4937 296.9760 43197.3652 47585.5278 296.3257 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: 2198.38, 0.0136168/step Wall: 2212.36, 0.0137018/step, 0.152242 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 6008.9796 6438.0041 3903.2678 2031.9784 -41.0593 1099.0283 0.0000 23736.6419 4361.7830 47538.6238 298.3889 43176.8408 47588.9290 297.4354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE domain-step1.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 5996.1417 6395.2614 3872.3315 2104.7874 -41.2119 1109.2582 0.0000 23745.0580 4377.1604 47558.7868 299.4409 43181.6263 47609.0168 297.3957 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 6066.6895 6445.7248 3891.4104 2054.6928 -40.4272 1039.7737 0.0000 23762.2193 4394.3249 47614.4083 300.6151 43220.0833 47662.6530 298.3195 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 6011.8332 6384.1057 3935.9264 2131.3653 -41.0560 1105.5594 0.0000 23745.3228 4347.7996 47620.8563 297.4323 43273.0568 47665.4262 298.8264 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 6140.9077 6383.6068 3913.5969 2063.9970 -40.9734 1052.8546 0.0000 23730.3398 4388.3639 47632.6933 300.2073 43244.3295 47678.4457 299.5347 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 6120.6874 6370.5667 3884.1157 2093.6688 -42.2823 1030.3873 0.0000 23765.7696 4413.2550 47636.1683 301.9101 43222.9132 47683.6253 300.6378 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 6021.5993 6374.2111 3843.5742 2149.8684 -42.2514 1140.6281 0.0000 23727.4270 4373.9686 47589.0255 299.2226 43215.0569 47631.7296 299.7244 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 6046.5988 6330.1204 3872.5549 2106.6679 -42.5354 1108.0795 0.0000 23775.8458 4384.8508 47582.1827 299.9670 43197.3320 47628.7114 298.6445 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 6052.9632 6344.8479 3886.6225 2141.3935 -41.6475 1065.4217 0.0000 23765.1118 4340.6945 47555.4077 296.9463 43214.7132 47602.5251 298.1018 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 6127.1543 6315.5691 3901.6126 2062.6683 -41.8778 1100.1508 0.0000 23730.0819 4347.1575 47542.5167 297.3884 43195.3592 47587.3564 298.7906 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: 2211.95, 0.0135666/step Wall: 2226.01, 0.0136498/step, 0.147873 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 6075.3870 6378.4987 3877.9230 2133.7891 -40.5992 1096.3473 0.0000 23763.0307 4385.6368 47670.0135 300.0208 43284.3766 47712.7378 299.8126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE domain-step1.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 6035.6590 6367.2996 3895.8412 2088.1147 -40.5702 1127.7639 0.0000 23757.1428 4433.1056 47664.3565 303.2681 43231.2510 47710.5920 301.1887 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 6058.3282 6350.8531 3906.4074 2131.9680 -40.0689 1070.1558 0.0000 23781.6946 4414.0685 47673.4066 301.9658 43259.3381 47721.8204 302.5584 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 6069.4683 6359.4941 3895.2545 2081.9434 -40.8731 1115.8490 0.0000 23758.2552 4390.5211 47629.9124 300.3549 43239.3913 47677.5935 300.5372 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 6024.7426 6331.4081 3887.5594 2100.2901 -39.7955 1138.9378 0.0000 23793.4540 4428.9696 47665.5662 302.9852 43236.5966 47706.3163 301.1344 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 6119.5466 6369.6333 3854.0393 2110.3766 -39.8849 1057.6652 0.0000 23792.6363 4336.9952 47601.0076 296.6932 43264.0124 47645.4813 299.2700 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 6099.9710 6391.2566 3896.7501 2079.4685 -41.5348 1093.5069 0.0000 23779.6186 4367.2972 47666.3341 298.7662 43299.0369 47716.9818 299.6835 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 6092.6214 6390.1196 3938.8309 2085.8116 -42.8024 1098.9387 0.0000 23785.9218 4350.9111 47700.3526 297.6452 43349.4416 47744.5849 300.5668 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 6086.1448 6426.5581 3899.8351 2067.5849 -41.9782 1086.2099 0.0000 23816.3577 4308.5801 47649.2925 294.7493 43340.7124 47692.7207 301.6065 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 6090.4493 6449.6841 3864.5886 2052.4474 -40.8523 1132.6528 0.0000 23755.5491 4376.7507 47681.2698 299.4129 43304.5190 47730.9280 299.7337 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: 2225.28, 0.0133249/step Wall: 2239.42, 0.0134114/step, 0.141564 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 6129.4125 6415.5451 3906.0825 2084.1595 -42.1551 1041.8455 0.0000 23776.3863 4383.1065 47694.3829 299.8477 43311.2763 47741.4802 301.0088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE domain-step1.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 6067.9975 6421.4623 3902.8226 2064.8722 -42.0333 1028.7555 0.0000 23811.5648 4423.6684 47679.1100 302.6225 43255.4416 47724.2754 301.1324 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 6075.0589 6338.2347 3915.8273 2095.3465 -41.5273 1077.5731 0.0000 23798.2313 4409.5907 47668.3352 301.6595 43258.7445 47717.0562 301.4898 LDB: ============= START OF LOAD BALANCING ============== 2243.52 LDB: ============== END OF LOAD BALANCING =============== 2243.52 LDB: =============== DONE WITH MIGRATION ================ 2243.52 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 6016.7343 6324.8435 3893.2747 2063.2276 -41.8434 1149.8497 0.0000 23801.3662 4406.5003 47613.9529 301.4480 43207.4527 47662.3385 301.3957 LDB: ============= START OF LOAD BALANCING ============== 2244.87 LDB: ============== END OF LOAD BALANCING =============== 2244.87 LDB: =============== DONE WITH MIGRATION ================ 2244.87 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 6025.8868 6417.9628 3871.0952 2100.0418 -42.6164 1071.1857 0.0000 23828.5046 4417.6296 47689.6901 302.2094 43272.0605 47738.7892 299.5131 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 5971.6765 6353.7476 3888.6335 2121.0909 -42.0742 1186.7996 0.0000 23757.7724 4413.5005 47651.1469 301.9269 43237.6464 47699.0358 300.7273 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 6004.4053 6474.8804 3922.4850 2066.0049 -41.0738 1040.7192 0.0000 23734.4178 4416.2215 47618.0603 302.1131 43201.8388 47669.3517 300.0928 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 6151.4245 6334.6804 3952.1394 2022.6278 -40.4368 1041.4456 0.0000 23766.1398 4437.5978 47665.6185 303.5754 43228.0207 47713.7434 300.3840 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 6085.2806 6367.0465 3912.2107 2096.4396 -40.5174 1077.1448 0.0000 23774.6213 4424.8151 47697.0410 302.7010 43272.2260 47750.1565 301.1176 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 6078.2030 6399.6944 3858.8606 2094.6928 -40.7003 1058.5609 0.0000 23846.0600 4428.3529 47723.7242 302.9430 43295.3713 47775.4637 300.9831 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: 2238.52, 0.0132443/step Wall: 2252.75, 0.0133278/step, 0.13698 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 6067.4067 6395.5544 3912.7794 2087.5083 -41.1427 1049.2286 0.0000 23775.0601 4478.5066 47724.9014 306.3740 43246.3947 47772.6890 301.6016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE domain-step1.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 6021.5791 6505.3881 3880.4877 2046.1974 -41.4596 1165.2602 0.0000 23784.0086 4347.3061 47708.7676 297.3986 43361.4615 47755.6826 302.8058 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 6086.4121 6338.5676 3923.7338 2108.8691 -40.4709 1101.7588 0.0000 23805.0024 4493.0910 47816.9638 307.3717 43323.8729 47865.0362 302.1206 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 6071.5673 6505.3745 3891.4110 2104.1265 -39.9573 1085.3467 0.0000 23804.5961 4415.6945 47838.1593 302.0770 43422.4648 47886.5119 305.5454 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 6138.0418 6422.8407 3885.7538 2119.1822 -41.3583 1049.8987 0.0000 23760.1469 4437.2214 47771.7271 303.5497 43334.5057 47819.6524 305.0978 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 6077.8504 6365.7604 3970.5814 2050.6612 -41.8558 1125.5369 0.0000 23776.4929 4443.9278 47768.9552 304.0085 43325.0274 47818.8481 304.8460 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 6139.4003 6293.6980 3898.3230 2121.2007 -42.0735 1085.9960 0.0000 23829.0686 4410.0074 47735.6205 301.6880 43325.6131 47787.8428 302.5006 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 6113.2843 6413.8386 3902.0470 2099.3072 -42.6629 1069.4912 0.0000 23764.5914 4440.5660 47760.4626 303.7785 43319.8967 47812.6796 302.9571 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 6083.7507 6414.9917 3891.0069 2108.1185 -40.5258 1087.4485 0.0000 23777.4873 4418.3744 47740.6522 302.2604 43322.2778 47792.6615 303.1204 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 6124.0324 6409.7278 3904.6349 2068.4937 -41.5376 1108.8044 0.0000 23762.3870 4438.7469 47775.2894 303.6540 43336.5426 47817.0949 305.3952 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: 2251.9, 0.0133846/step Wall: 2266.22, 0.0134695/step, 0.134695 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 6027.8612 6402.8176 3960.8622 2077.3354 -41.5810 1142.0869 0.0000 23780.6287 4377.5456 47727.5566 299.4673 43350.0110 47770.7452 304.0135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE domain-step1.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 6085.6447 6383.3446 3938.8039 2097.4309 -40.7234 1013.8662 0.0000 23736.4518 4478.3555 47693.1741 306.3636 43214.8187 47746.9674 302.5477 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 6068.6913 6357.2233 3882.3201 2135.9678 -40.7362 1090.3571 0.0000 23802.6752 4356.5178 47653.0163 298.0287 43296.4986 47704.4224 301.6150 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 6073.5620 6378.7771 3896.0554 2128.9404 -41.0583 1087.3302 0.0000 23796.5920 4349.2285 47669.4274 297.5301 43320.1989 47719.6487 301.8809 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 6155.6044 6408.1871 3910.1661 2037.3552 -41.4163 1071.6897 0.0000 23799.3410 4359.3576 47700.2847 298.2230 43340.9271 47746.5000 301.1078 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 6108.3439 6284.6873 3869.5350 2055.8250 -40.5664 1186.9017 0.0000 23771.6947 4469.3293 47705.7506 305.7462 43236.4213 47752.3407 301.6118 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 6085.1936 6412.6892 3865.4776 2082.9102 -41.7263 1108.3793 0.0000 23786.1101 4422.2830 47721.3165 302.5277 43299.0335 47768.8000 302.2408 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 6015.5052 6472.1933 3859.7445 2081.9899 -42.1889 1104.4984 0.0000 23789.2921 4430.2443 47711.2787 303.0724 43281.0345 47764.8674 301.9591 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 6078.3328 6344.6883 3958.1157 2071.3649 -41.3639 1117.4523 0.0000 23793.0825 4398.3234 47719.9961 300.8887 43321.6727 47766.1778 301.9082 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 6039.0795 6431.2772 3889.7195 2119.4473 -40.5776 1071.7810 0.0000 23771.4392 4373.7902 47655.9563 299.2104 43282.1661 47709.0403 301.8280 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: 2265.87, 0.0139608/step Wall: 2280.27, 0.0140471/step, 0.13657 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 6078.4538 6485.1157 3857.1723 2024.8416 -41.5131 1086.2473 0.0000 23769.9634 4368.1887 47628.4697 298.8272 43260.2811 47671.8559 298.9923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE domain-step1.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 6018.1475 6349.6299 3870.6920 2101.5845 -39.6415 1122.2891 0.0000 23845.3726 4351.0100 47619.0839 297.6520 43268.0739 47667.9779 299.6617 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 6064.6240 6353.5129 3874.3869 2112.2633 -40.1200 1057.4569 0.0000 23801.1440 4395.1701 47618.4382 300.6729 43223.2681 47672.0554 297.3987 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 6007.2067 6380.8027 3892.6173 2059.7540 -41.0170 1106.0815 0.0000 23844.4797 4367.3637 47617.2884 298.7707 43249.9247 47669.4398 299.0768 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 6025.2934 6435.8703 3871.5363 2045.8878 -40.9728 1091.6125 0.0000 23786.9869 4377.1924 47593.4069 299.4431 43216.2144 47640.9326 298.7455 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 6047.7800 6401.5587 3864.9783 2051.5517 -39.1768 1146.0421 0.0000 23798.4780 4336.7293 47607.9414 296.6750 43271.2122 47660.2114 297.2207 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 6090.5285 6349.9863 3942.8827 2065.2178 -40.5241 1056.4880 0.0000 23800.8256 4300.5170 47565.9218 294.1977 43265.4048 47608.8190 297.9958 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 6057.0585 6372.0860 3898.6943 2112.4944 -40.8264 1096.5829 0.0000 23780.9291 4341.2615 47618.2802 296.9851 43277.0188 47660.1057 298.5425 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 6074.8424 6366.5761 3922.8499 2125.5212 -41.0468 1124.9246 0.0000 23745.7608 4327.0669 47646.4951 296.0140 43319.4282 47689.8531 299.7282 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 6123.9445 6370.6478 3878.2807 2091.1204 -41.4978 1065.9730 0.0000 23809.2837 4415.1271 47712.8794 302.0382 43297.7522 47765.5042 301.3625 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: 2280.11, 0.014242/step Wall: 2294.59, 0.0143286/step, 0.135325 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 6098.2615 6394.2911 3910.5939 2053.6204 -41.4805 1058.7612 0.0000 23831.8849 4436.3880 47742.3205 303.4927 43305.9325 47794.5891 303.4856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE domain-step1.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 5997.9195 6372.9943 3890.8890 2085.2395 -41.5604 1165.3359 0.0000 23779.0289 4497.6729 47747.5195 307.6851 43249.8466 47791.6472 304.5084 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 6165.5007 6367.0509 3871.5492 2096.2508 -42.1635 994.6339 0.0000 23771.2606 4402.6131 47626.6959 301.1821 43224.0828 47680.7584 301.5453 LDB: ============= START OF LOAD BALANCING ============== 2298.76 LDB: ============== END OF LOAD BALANCING =============== 2298.76 LDB: =============== DONE WITH MIGRATION ================ 2298.76 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 6094.2930 6356.7020 3887.7610 2096.7143 -42.2775 1091.7027 0.0000 23782.8657 4340.9509 47608.7120 296.9638 43267.7611 47654.7759 299.8567 LDB: ============= START OF LOAD BALANCING ============== 2300.11 LDB: ============== END OF LOAD BALANCING =============== 2300.11 LDB: =============== DONE WITH MIGRATION ================ 2300.11 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 5985.3924 6469.8701 3895.9344 2068.9068 -41.9024 1106.9032 0.0000 23792.6438 4320.3679 47598.1163 295.5557 43277.7483 47640.0341 298.3673 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 6006.3280 6479.9048 3903.0149 2025.3048 -40.7064 1081.8983 0.0000 23744.2028 4420.2554 47620.2024 302.3890 43199.9470 47669.4487 299.9524 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 6003.8981 6365.6723 3872.8921 2092.0841 -42.0492 1135.1997 0.0000 23817.4864 4440.8654 47686.0490 303.7990 43245.1836 47731.0099 300.7851 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 6059.3990 6362.0364 3895.2558 2082.0885 -40.8212 1094.7374 0.0000 23805.6810 4427.2642 47685.6411 302.8685 43258.3769 47728.9669 300.8569 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 6156.3378 6350.9380 3897.0315 2069.9948 -40.5399 1006.7488 0.0000 23799.7063 4387.3692 47627.5865 300.1393 43240.2173 47673.5047 300.0954 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 6004.9845 6404.2773 3902.2704 2102.5897 -40.7022 1049.5673 0.0000 23807.4489 4373.7076 47604.1434 299.2047 43230.4358 47652.3892 299.6590 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: 2293.56, 0.0134527/step Wall: 2308.13, 0.0135364/step, 0.124084 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 5973.5236 6414.7619 3893.9216 2064.2398 -40.3241 1148.6038 0.0000 23744.1635 4334.5818 47533.4720 296.5281 43198.8902 47578.7598 298.0022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE domain-step1.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 6076.3501 6436.9840 3923.2655 2061.9306 -40.0844 1073.7772 0.0000 23760.9512 4315.3953 47608.5696 295.2156 43293.1743 47659.3175 297.5058 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 6041.2722 6411.1503 3905.5362 2024.9783 -40.7832 1060.2748 0.0000 23782.5307 4414.8293 47599.7887 302.0178 43184.9595 47653.7463 298.1718 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 6036.9183 6459.1032 3953.6573 2034.7318 -41.4630 1106.1491 0.0000 23760.8443 4294.0317 47603.9729 293.7541 43309.9411 47652.6640 299.0668 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 6034.2263 6326.1218 3924.2219 2106.7403 -40.9386 1138.8569 0.0000 23714.0895 4417.6115 47620.9295 302.2082 43203.3180 47669.5297 299.2742 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 6084.1423 6406.8187 3936.1114 2062.3048 -40.6007 1072.7046 0.0000 23702.9089 4341.9724 47566.3624 297.0337 43224.3900 47613.8402 300.5702 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 6107.3455 6329.7573 3922.7879 2092.2182 -42.3385 1020.7814 0.0000 23782.1009 4407.5903 47620.2431 301.5226 43212.6528 47673.1712 298.8897 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 6093.1826 6357.2628 3887.1973 2061.2962 -41.9329 1046.9697 0.0000 23794.5716 4313.3317 47511.8791 295.0744 43198.5473 47561.4341 296.6542 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 5955.3743 6444.0932 3932.2274 2066.4275 -40.0924 1079.7299 0.0000 23781.8652 4290.2993 47509.9244 293.4988 43219.6251 47552.6006 294.9816 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 5957.1646 6428.7287 3872.7478 2093.8852 -39.9663 1141.7637 0.0000 23731.2020 4313.6362 47499.1620 295.0952 43185.5258 47551.3527 295.1230 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: 2307.32, 0.0137567/step Wall: 2321.97, 0.0138433/step, 0.123051 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 6039.7750 6343.1989 3878.7701 2118.8797 -40.2964 1126.2308 0.0000 23744.7986 4252.8612 47464.2179 290.9376 43211.3567 47506.6677 294.2367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE domain-step1.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 6038.9761 6367.3999 3885.0709 2065.9655 -40.7658 1061.3233 0.0000 23780.1548 4318.6051 47476.7298 295.4351 43158.1247 47529.0620 295.8805 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 6064.1317 6271.3064 3944.3122 2104.7458 -41.3292 1060.6508 0.0000 23790.2279 4335.0070 47529.0525 296.5572 43194.0455 47580.9718 295.5813 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 6009.0588 6338.5019 3883.7820 2110.7992 -41.0202 1035.9643 0.0000 23839.9395 4397.7215 47574.7469 300.8475 43177.0255 47626.0819 297.3270 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 5983.7172 6378.6854 3918.1492 2043.8323 -40.7338 1183.2554 0.0000 23809.9970 4284.9016 47561.8043 293.1295 43276.9027 47602.6668 294.8759 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 6067.6646 6346.2236 3916.2021 2074.1309 -41.5837 1092.8660 0.0000 23817.0683 4372.6987 47645.2706 299.1357 43272.5718 47691.5274 299.6766 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 6057.0677 6400.8449 3872.0394 2066.6632 -40.8132 1103.0598 0.0000 23791.7745 4389.8627 47640.4991 300.3099 43250.6364 47685.5785 300.0515 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 6064.4057 6333.5364 3948.1087 2125.5023 -39.4341 1142.0526 0.0000 23778.6577 4318.0891 47670.9184 295.3998 43352.8293 47716.6569 301.6279 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 6044.9008 6379.9007 3892.3353 2095.5321 -40.3575 1122.6948 0.0000 23797.1535 4388.6433 47680.8031 300.2265 43292.1597 47727.6683 300.7808 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 6042.7315 6383.5968 3949.0081 2054.9650 -41.8063 1194.0561 0.0000 23792.1832 4303.9860 47678.7204 294.4351 43374.7344 47728.1339 300.2732 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: 2321, 0.0136873/step Wall: 2335.75, 0.0137737/step, 0.118607 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 6063.3770 6341.8460 3870.3545 2124.2196 -41.5713 1093.8203 0.0000 23811.8116 4410.5439 47674.4016 301.7247 43263.8576 47725.8039 300.4300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE domain-step1.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 6056.4571 6344.6785 3917.7603 2111.4249 -41.7136 1103.1580 0.0000 23795.2864 4415.4798 47702.5313 302.0623 43287.0515 47748.0170 300.8237 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 6113.0164 6462.6865 3906.9178 2017.3817 -40.8628 1054.0212 0.0000 23757.6457 4367.5544 47638.3608 298.7838 43270.8064 47684.5882 301.9483 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 6057.4443 6335.4048 3911.5536 2068.1070 -40.5035 1179.8301 0.0000 23765.1537 4378.4223 47655.4122 299.5272 43276.9900 47700.8545 299.3418 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 6173.4731 6374.5302 3879.8380 2142.7929 -41.2012 1047.6860 0.0000 23769.6833 4337.1357 47683.9380 296.7028 43346.8022 47734.2571 300.3246 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 6041.1678 6380.9519 3927.5222 2031.5397 -41.5329 1070.5884 0.0000 23818.5289 4386.1541 47614.9201 300.0562 43228.7660 47663.8312 299.4492 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 6078.0942 6429.6008 3849.2662 2097.1226 -42.3984 1078.5350 0.0000 23784.8944 4444.6709 47719.7856 304.0593 43275.1147 47767.2762 301.7030 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 5995.2807 6390.5590 3845.4255 2135.7954 -41.5026 1191.8917 0.0000 23822.1468 4339.7347 47679.3311 296.8806 43339.5964 47719.4025 302.0422 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 6086.5677 6396.7238 3896.8990 2154.0935 -41.7049 987.6045 0.0000 23801.9293 4348.6559 47630.7689 297.4909 43282.1130 47676.4781 300.1144 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 6087.3157 6401.3595 3949.8257 2026.2918 -41.9262 1083.9534 0.0000 23801.2841 4378.2747 47686.3787 299.5171 43308.1040 47731.7828 300.4901 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: 2334.3, 0.0132921/step Wall: 2349.12, 0.0133724/step, 0.111437 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 6029.3553 6416.8765 3876.9045 2101.5267 -42.8622 1072.0260 0.0000 23832.6557 4442.0483 47728.5307 303.8799 43286.4824 47780.7459 301.3495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE domain-step1.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 6071.1585 6356.7417 3936.3157 2109.9816 -42.4480 1067.3522 0.0000 23838.2730 4409.1295 47746.5041 301.6279 43337.3745 47790.6837 302.6775 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 6023.5550 6372.7945 3917.5395 2064.6424 -40.5999 1035.1740 0.0000 23846.5192 4483.1578 47702.7826 306.6922 43219.6247 47754.3947 303.4207 LDB: ============= START OF LOAD BALANCING ============== 2353.27 LDB: ============== END OF LOAD BALANCING =============== 2353.27 LDB: =============== DONE WITH MIGRATION ================ 2353.27 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 6046.2107 6379.6976 3866.8181 2035.8351 -39.9729 1193.4957 0.0000 23802.0026 4314.3250 47598.4117 295.1423 43284.0868 47646.5890 300.1942 LDB: ============= START OF LOAD BALANCING ============== 2354.61 LDB: ============== END OF LOAD BALANCING =============== 2354.61 LDB: =============== DONE WITH MIGRATION ================ 2354.61 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 6045.1207 6394.6794 3872.3959 2065.0917 -39.2625 1068.5128 0.0000 23813.6128 4385.2052 47605.3561 299.9912 43220.1509 47651.4986 299.4885 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 6011.2570 6343.6527 3895.2005 2057.9822 -39.7773 1135.6471 0.0000 23826.8179 4396.7151 47627.4952 300.7786 43230.7801 47673.2190 298.9704 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 6051.7040 6410.9359 3890.8973 2053.9614 -38.5987 1096.5673 0.0000 23814.0901 4350.6847 47630.2420 297.6297 43279.5573 47673.6848 298.5360 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 6018.5733 6395.0299 3854.8104 2053.9953 -40.6262 1107.6115 0.0000 23816.0534 4333.2782 47538.7258 296.4389 43205.4476 47582.1099 297.1759 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 6113.3117 6449.5300 3868.1884 2073.2324 -39.9846 1052.2953 0.0000 23697.5010 4280.9667 47495.0409 292.8603 43214.0743 47543.7207 298.0650 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 6029.5503 6354.3127 3852.4173 2114.6302 -39.3737 1120.5008 0.0000 23746.7411 4343.4422 47522.2209 297.1343 43178.7787 47568.9936 296.1160 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: 2347.65, 0.0133583/step Wall: 2362.56, 0.0134399/step, 0.108265 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 6059.3931 6324.0280 3856.5699 2065.7880 -40.6829 1060.9231 0.0000 23777.7415 4403.1134 47506.8740 301.2163 43103.7606 47552.9833 297.1548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE domain-step1.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 6205.4243 6287.0546 3864.0757 2070.5082 -40.2382 1079.4427 0.0000 23776.2193 4306.8471 47549.3337 294.6308 43242.4865 47597.0873 296.3488 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 6052.6793 6398.4928 3845.6009 2062.3573 -41.2496 1126.8473 0.0000 23795.1031 4370.4592 47610.2904 298.9825 43239.8311 47656.5170 299.3460 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 6127.5937 6372.7755 3890.6462 2061.0076 -44.1466 1144.6244 0.0000 23738.7285 4306.4465 47597.6758 294.6034 43291.2293 47638.9911 299.7471 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 6078.3833 6386.0137 3836.8582 2045.9845 -43.0096 1164.2250 0.0000 23786.1594 4329.3537 47583.9682 296.1705 43254.6145 47629.7617 299.8700 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 6025.6355 6316.9386 3853.6924 2153.2668 -40.2328 1137.6989 0.0000 23745.2279 4356.2696 47548.4968 298.0118 43192.2272 47593.2340 298.7353 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 6052.5527 6382.1666 3885.4996 2049.4629 -38.9778 1142.0143 0.0000 23726.0275 4263.8806 47462.6264 291.6915 43198.7458 47509.5155 297.5464 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 6048.7778 6343.4957 3845.2701 2075.0558 -40.1174 1090.6481 0.0000 23753.3859 4353.5571 47470.0730 297.8262 43116.5160 47518.1432 294.8000 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 6113.3224 6262.1401 3877.6162 2126.2922 -40.5946 1078.3250 0.0000 23799.3140 4379.9665 47596.3817 299.6329 43216.4152 47641.1797 297.8888 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 6100.4926 6397.1187 3896.2257 2061.5210 -40.7098 1054.8569 0.0000 23744.9976 4362.9255 47577.4282 298.4671 43214.5027 47628.0817 297.7404 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: 2360.95, 0.0132941/step Wall: 2375.94, 0.0133765/step, 0.104039 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 6036.8459 6424.5020 3856.8795 2082.8538 -40.6489 1106.3097 0.0000 23789.6560 4353.1244 47609.5222 297.7966 43256.3979 47664.7170 298.8643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE domain-step1.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 6014.9243 6372.0509 3867.1473 2068.5682 -41.2722 1219.6329 0.0000 23778.2323 4315.3135 47594.5973 295.2100 43279.2838 47633.6151 297.3803 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 6092.8086 6412.6412 3927.4147 2072.1513 -41.3735 1070.4813 0.0000 23767.4495 4288.2554 47589.8284 293.3589 43301.5730 47635.1827 299.2555 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 6099.4133 6356.9122 3892.8977 2077.8507 -41.1238 1084.3036 0.0000 23789.2337 4309.2658 47568.7532 294.7962 43259.4874 47616.6169 298.2721 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 6070.5403 6274.9705 3891.6587 2095.2266 -42.0684 1112.7042 0.0000 23805.8374 4352.9148 47561.7841 297.7823 43208.8693 47613.1967 297.2741 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 6111.0206 6339.0789 3834.1514 2056.4413 -40.8819 1088.3089 0.0000 23785.9979 4399.1585 47573.2755 300.9458 43174.1170 47619.7556 298.2608 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 6172.6683 6420.9916 3875.3321 2002.1685 -42.5721 1031.2794 0.0000 23833.1904 4359.1502 47652.2084 298.2088 43293.0581 47703.3256 299.6312 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 6066.0673 6338.5258 3882.1396 2021.0480 -42.0034 1108.8438 0.0000 23794.2048 4361.9922 47530.8181 298.4033 43168.8259 47579.6544 297.6578 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 5974.9065 6403.9174 3882.3223 2043.2213 -43.2528 1124.2516 0.0000 23756.3645 4335.2523 47476.9831 296.5740 43141.7308 47522.8565 297.4698 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 6006.3653 6327.7395 3903.0605 2034.6266 -40.5639 1131.6129 0.0000 23770.0677 4314.5168 47447.4255 295.1555 43132.9087 47491.1661 294.9793 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: 2374.42, 0.0134728/step Wall: 2389.49, 0.0135566/step, 0.101674 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 6029.0404 6453.0456 3843.8208 2044.9260 -42.5978 1145.2434 0.0000 23761.6044 4257.6950 47492.7776 291.2683 43235.0826 47539.4719 293.8088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE domain-step1.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 6136.0480 6405.3937 3821.5277 2083.8617 -41.3419 1106.4807 0.0000 23747.0914 4265.4066 47524.4678 291.7958 43259.0612 47568.4422 295.6320 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 6129.1929 6319.1067 3854.2566 2128.5930 -40.6480 1069.3648 0.0000 23808.8973 4304.5064 47573.2697 294.4707 43268.7633 47616.5821 298.1083 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 6019.1858 6458.9717 3871.6863 2044.4562 -39.7740 1084.2418 0.0000 23760.0275 4340.0532 47538.8485 296.9024 43198.7953 47592.9793 297.5703 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 6113.4927 6343.4848 3840.7280 2075.4376 -41.0336 1060.1219 0.0000 23765.2068 4454.2166 47611.6550 304.7123 43157.4384 47662.6411 297.7764 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 6023.4166 6480.8680 3817.3471 2104.5610 -41.5543 1138.0560 0.0000 23769.1773 4322.9251 47614.7967 295.7307 43291.8716 47656.9464 299.0011 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 6071.8602 6427.5259 3818.2719 2056.8175 -41.6803 1107.9014 0.0000 23743.5069 4423.2813 47607.4848 302.5960 43184.2035 47657.5618 300.5922 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 5968.7252 6427.6104 3848.0195 2089.1476 -39.9210 1128.9897 0.0000 23780.0749 4380.9162 47583.5626 299.6978 43202.6464 47630.7568 298.9458 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 6063.5221 6365.4169 3870.1359 2048.8862 -40.5394 1081.9961 0.0000 23759.5126 4455.5757 47604.5062 304.8053 43148.9305 47658.7139 301.1042 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 5974.7707 6394.9850 3876.9449 2082.8949 -41.0991 1159.5375 0.0000 23757.6087 4471.9393 47677.5819 305.9247 43205.6426 47727.8640 299.8498 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: 2388, 0.0135828/step Wall: 2403.16, 0.0136695/step, 0.0987238 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 6098.5710 6504.0791 3845.0889 2038.0220 -41.1083 1124.5543 0.0000 23746.7455 4343.0729 47659.0254 297.1090 43315.9525 47708.2086 302.1112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE domain-step1.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 6023.9223 6411.2155 3836.9195 2085.2270 -40.6166 1158.8206 0.0000 23772.4857 4389.6239 47637.5979 300.2935 43247.9740 47683.2594 301.2202 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 6046.8257 6434.6819 3903.3396 2076.7563 -40.9255 1087.6121 0.0000 23785.7825 4315.1216 47609.1942 295.1968 43294.0726 47658.7152 299.1330 LDB: ============= START OF LOAD BALANCING ============== 2407.32 LDB: ============== END OF LOAD BALANCING =============== 2407.32 LDB: =============== DONE WITH MIGRATION ================ 2407.32 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 6084.6710 6269.7042 3879.9804 2103.7015 -39.8134 1108.2988 0.0000 23799.1168 4408.7874 47614.4467 301.6045 43205.6593 47661.5193 298.8198 LDB: ============= START OF LOAD BALANCING ============== 2408.69 LDB: ============== END OF LOAD BALANCING =============== 2408.69 LDB: =============== DONE WITH MIGRATION ================ 2408.69 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 6107.8057 6403.0406 3850.4776 2075.2936 -40.4336 1106.1463 0.0000 23786.6374 4359.5797 47648.5472 298.2382 43288.9676 47696.4355 299.1490 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 6043.3055 6444.3575 3905.2511 2068.1709 -39.4027 1124.9050 0.0000 23764.8723 4385.9144 47697.3739 300.0398 43311.4596 47744.2470 301.6848 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 6003.3814 6418.7199 3872.1305 2082.8520 -39.6939 1171.6350 0.0000 23769.0408 4406.0054 47684.0713 301.4142 43278.0659 47717.8140 300.2852 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 6029.0687 6360.0249 3846.5191 2084.8753 -41.6031 1160.5244 0.0000 23770.6711 4437.2833 47647.3636 303.5539 43210.0803 47698.3822 300.3975 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 5964.4802 6420.7205 3869.2877 2081.3313 -40.3461 1198.2108 0.0000 23748.5285 4435.9949 47678.2079 303.4658 43242.2130 47729.5020 300.3244 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 6074.2783 6338.5770 3878.9211 2080.2187 -39.4570 1093.4196 0.0000 23826.3297 4378.4127 47630.7001 299.5266 43252.2874 47683.6008 300.2788 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: 2401.42, 0.0134151/step Wall: 2416.66, 0.0134968/step, 0.093728 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 6041.5225 6380.0170 3908.1090 2081.7363 -39.9329 1124.5708 0.0000 23786.7678 4406.7019 47689.4923 301.4618 43282.7904 47735.5817 300.7402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE domain-step1.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 6072.7801 6386.9479 3936.6715 2063.6263 -40.7468 1097.3476 0.0000 23761.5161 4347.5236 47625.6662 297.4135 43278.1426 47671.2430 301.5132 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 6025.4787 6372.9366 3939.6260 2109.4324 -41.1149 1115.3779 0.0000 23759.4705 4284.3938 47565.6010 293.0948 43281.2072 47609.6076 299.5319 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 6066.9503 6408.4962 3916.2733 2038.7073 -43.1344 1073.8843 0.0000 23728.4222 4306.5638 47496.1631 294.6114 43189.5992 47546.1219 298.4106 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 6106.3760 6407.8453 3888.8097 2066.1075 -42.0075 1101.2894 0.0000 23741.5638 4297.9335 47567.9176 294.0210 43269.9841 47614.4959 298.2524 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 6023.9513 6366.3715 3886.8867 2107.4866 -42.4892 1087.8010 0.0000 23706.3276 4399.1752 47535.5107 300.9469 43136.3355 47587.1845 298.8813 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 6080.9833 6386.5971 3902.1950 2117.8291 -42.0537 1045.5220 0.0000 23735.8501 4370.7478 47597.6706 299.0022 43226.9228 47648.9240 298.6089 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 6006.6322 6434.8573 3891.6920 2071.0552 -41.1975 1109.4700 0.0000 23716.7184 4416.4983 47605.7260 302.1320 43189.2276 47651.8833 300.1030 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 6083.0743 6410.0029 3844.0070 2051.6010 -41.5693 1167.0385 0.0000 23723.6310 4321.9120 47559.6973 295.6614 43237.7853 47605.0972 299.3340 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 5985.6804 6430.1854 3850.5435 2067.9067 -41.7339 1192.6262 0.0000 23741.5189 4410.0440 47636.7712 301.6905 43226.7271 47679.7611 298.0753 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: 2414.76, 0.0133377/step Wall: 2430.08, 0.0134203/step, 0.0894684 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 6027.5967 6449.1423 3926.6282 2090.8153 -41.1841 1060.4902 0.0000 23726.3746 4416.1646 47656.0278 302.1092 43239.8632 47704.4981 301.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE domain-step1.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 6040.5913 6313.0390 3863.3847 2131.7959 -42.1493 1138.4711 0.0000 23785.4219 4426.8481 47657.4027 302.8400 43230.5546 47708.5925 300.7294 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 6060.1189 6408.6692 3876.5240 2092.5137 -41.5957 1089.6738 0.0000 23749.9825 4363.1077 47598.9940 298.4796 43235.8864 47652.8508 300.4698 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 6036.8674 6311.7445 3912.6132 2085.3814 -41.7359 1145.7723 0.0000 23690.5212 4408.8334 47549.9975 301.6077 43141.1640 47590.7636 299.0482 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 6060.4828 6427.7419 3882.8627 2054.2061 -40.7202 1141.8530 0.0000 23671.0059 4362.3207 47559.7529 298.4257 43197.4322 47607.3865 299.7462 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 6071.5715 6326.1902 3899.4271 2071.5424 -40.1431 1164.5349 0.0000 23685.3158 4353.3663 47531.8051 297.8132 43178.4388 47580.1563 298.8904 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 6072.2836 6378.3155 3845.0051 2071.3954 -39.2507 1087.8803 0.0000 23746.7482 4345.8973 47508.2746 297.3022 43162.3774 47558.9789 298.3898 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 6037.4293 6432.0938 3905.3653 2008.7502 -39.4236 1162.7091 0.0000 23710.8887 4321.1104 47538.9232 295.6065 43217.8128 47582.0943 297.2833 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 6040.9888 6399.8686 3918.8808 2090.4790 -39.9048 1122.0887 0.0000 23724.7531 4385.8751 47643.0294 300.0371 43257.1542 47689.4642 300.0716 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 6039.0523 6395.4588 3892.4443 2061.8102 -39.8848 1155.8916 0.0000 23749.0736 4400.3448 47654.1909 301.0269 43253.8461 47698.5161 301.8999 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: 2428.16, 0.0134017/step Wall: 2443.57, 0.0134852/step, 0.0861557 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 6049.3272 6438.5286 3889.7994 2042.5071 -40.6527 1108.4031 0.0000 23744.9247 4351.2484 47584.0859 297.6683 43232.8375 47629.6699 299.2548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE domain-step1.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 6083.1164 6244.8241 3926.5840 2121.0534 -41.3992 1171.6079 0.0000 23754.5116 4302.1499 47562.4480 294.3095 43260.2981 47606.6094 297.9034 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 6072.2092 6418.7731 3914.9913 2055.1944 -41.8859 1057.2001 0.0000 23736.4284 4433.3770 47646.2876 303.2867 43212.9106 47695.7710 300.7498 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 6141.6552 6372.0741 3913.9965 2108.2990 -41.8758 942.7915 0.0000 23799.3063 4380.1828 47616.4297 299.6477 43236.2469 47664.4465 300.4062 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 5937.1248 6281.8259 3901.2099 2108.7777 -41.3682 1148.1540 0.0000 23790.4804 4489.4419 47615.6464 307.1221 43126.2045 47660.5405 299.1922 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 6035.8094 6362.7223 3894.2337 2077.8023 -40.5218 1128.2486 0.0000 23754.3934 4381.0639 47593.7518 299.7079 43212.6880 47648.4190 298.2691 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 6019.2304 6372.5358 3966.2181 2079.1015 -40.1454 1040.9595 0.0000 23778.8671 4400.7234 47617.4906 301.0529 43216.7672 47669.5890 298.3490 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 6086.6521 6348.6937 3904.2605 2112.8237 -40.0620 1148.0435 0.0000 23749.3614 4326.9689 47636.7419 296.0073 43309.7730 47678.9491 298.7638 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 6065.3616 6345.0240 3876.8855 2043.8655 -41.8875 1136.3040 0.0000 23800.3678 4356.8738 47582.7948 298.0531 43225.9210 47627.2435 298.3131 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 6000.9630 6335.4716 3934.8843 2089.1903 -42.6856 1150.9039 0.0000 23793.7621 4397.4081 47659.8978 300.8260 43262.4897 47704.3475 299.0801 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: 2441.42, 0.0132634/step Wall: 2456.91, 0.0133458/step, 0.0815576 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 6057.5196 6399.3561 3896.7684 2051.6583 -40.9650 1054.1927 0.0000 23805.9484 4396.4752 47620.9537 300.7622 43224.4785 47674.0713 298.5984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE domain-step1.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 6068.9328 6336.7763 3885.5602 2091.1619 -39.9078 1110.1224 0.0000 23741.1730 4344.5712 47538.3900 297.2115 43193.8188 47590.6194 297.3177 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 6058.1576 6382.8174 3946.8809 2050.0529 -41.2542 1057.7980 0.0000 23780.8464 4329.2117 47564.5106 296.1607 43235.2989 47610.1009 298.3162 LDB: ============= START OF LOAD BALANCING ============== 2461.05 LDB: ============== END OF LOAD BALANCING =============== 2461.05 LDB: =============== DONE WITH MIGRATION ================ 2461.05 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 6004.8891 6289.5684 3904.1851 2123.8812 -41.2237 1122.6605 0.0000 23774.6085 4366.9424 47545.5114 298.7419 43178.5690 47591.4630 298.0860 LDB: ============= START OF LOAD BALANCING ============== 2462.39 LDB: ============== END OF LOAD BALANCING =============== 2462.39 LDB: =============== DONE WITH MIGRATION ================ 2462.39 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 6081.3309 6284.5680 3871.3381 2131.2244 -42.9292 1127.4121 0.0000 23719.6232 4361.2752 47533.8428 298.3542 43172.5675 47582.0518 297.9300 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 6122.5791 6411.8326 3879.7622 2017.7880 -41.7089 1029.8541 0.0000 23755.4498 4377.0673 47552.6243 299.4345 43175.5569 47602.0450 298.2460 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 6066.4588 6432.7349 3917.2926 2015.1707 -41.1162 1069.9888 0.0000 23740.1465 4344.8756 47545.5517 297.2323 43200.6760 47593.0025 297.2392 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 6072.5676 6280.8444 3897.2492 2100.9354 -40.9977 1113.8823 0.0000 23801.1623 4318.1102 47543.7537 295.4013 43225.6435 47584.8187 297.4677 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 6018.8400 6403.8266 3897.6470 2130.5907 -38.8726 1043.3219 0.0000 23751.4168 4282.7778 47489.5484 292.9842 43206.7705 47536.9151 294.4674 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 6106.0089 6316.6489 3878.7317 2103.3840 -39.8470 1053.3690 0.0000 23765.9381 4349.8352 47534.0689 297.5716 43184.2337 47579.2058 297.0995 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: 2454.85, 0.0134324/step Wall: 2470.43, 0.0135141/step, 0.078832 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 6036.4436 6298.3926 3926.8604 2098.3352 -40.5340 1138.5305 0.0000 23758.6042 4392.0689 47608.7013 300.4608 43216.6324 47653.4550 297.5950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE domain-step1.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 6034.3520 6451.9497 3891.8262 2017.2746 -40.5509 1095.0323 0.0000 23760.7638 4413.9807 47624.6282 301.9598 43210.6476 47672.6605 300.8874 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 6044.6825 6399.9106 3909.9578 2069.1972 -40.1876 1084.1451 0.0000 23803.3946 4363.6607 47634.7610 298.5174 43271.1003 47684.9586 299.7680 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 6058.7809 6373.2718 3947.9341 2059.3631 -39.6669 1093.1961 0.0000 23712.9829 4364.0127 47569.8747 298.5415 43205.8621 47619.0756 299.7014 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 6119.8339 6270.8071 3919.6254 2073.9118 -39.6820 1116.3112 0.0000 23738.3799 4372.8290 47572.0163 299.1446 43199.1873 47620.6093 298.2586 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 6015.2889 6475.9892 3870.6888 2027.7078 -39.8746 1146.6805 0.0000 23741.8297 4307.1898 47545.5001 294.6542 43238.3103 47590.3726 298.3336 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 5993.1356 6420.1531 3884.8703 2112.1801 -39.8921 1104.8116 0.0000 23768.6208 4308.7667 47552.6461 294.7621 43243.8794 47596.2770 297.0888 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 6052.9688 6320.5202 3935.6731 2118.9241 -41.2577 1083.3559 0.0000 23740.5651 4325.4116 47536.1611 295.9008 43210.7495 47588.5876 297.5486 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 5956.3749 6360.0486 3895.6603 2080.2224 -40.4115 1140.9853 0.0000 23726.9735 4322.7067 47442.5601 295.7157 43119.8533 47489.8530 295.0688 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 6076.7617 6268.7554 3878.4390 2088.4774 -40.5242 1131.3817 0.0000 23714.9373 4339.2720 47457.5002 296.8490 43118.2282 47504.8820 294.2122 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: 2468.1, 0.0132504/step Wall: 2483.76, 0.0133318/step, 0.0740654 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 5974.7076 6388.7961 3855.2235 2053.9109 -39.5796 1169.9964 0.0000 23769.1758 4323.4357 47495.6664 295.7656 43172.2307 47542.0267 296.5656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE domain-step1.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 6146.2741 6390.2528 3870.1063 2030.6751 -41.1548 1039.1962 0.0000 23769.8418 4300.3252 47505.5168 294.1846 43205.1916 47553.9337 297.8263 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 6029.9251 6237.9295 3924.0521 2117.7013 -40.6409 1101.5547 0.0000 23776.8168 4333.2049 47480.5436 296.4339 43147.3386 47523.9160 295.4320 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 6086.7453 6289.6024 3893.6961 2034.4199 -41.1972 1056.8530 0.0000 23771.7345 4352.9420 47444.7961 297.7841 43091.8541 47491.2705 296.2261 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 6026.8015 6335.4160 3858.5750 2081.7104 -41.3319 1120.6020 0.0000 23732.4944 4308.5650 47422.8323 294.7483 43114.2673 47467.0834 295.6354 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 6035.8670 6461.1630 3872.8253 2030.3647 -41.0168 1106.0175 0.0000 23740.0710 4254.4670 47459.7586 291.0475 43205.2917 47506.0537 296.4543 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 5988.0382 6411.4076 3873.8326 2047.1388 -39.1102 1087.0400 0.0000 23762.7320 4287.6292 47418.7082 293.3161 43131.0790 47459.6387 295.2944 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 6026.1114 6351.3820 3916.1447 2032.7291 -41.9523 1097.0782 0.0000 23724.1893 4310.0278 47415.7102 294.8484 43105.6824 47459.7100 294.4845 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 6092.2707 6368.2657 3874.9430 2065.0839 -40.2612 1075.7120 0.0000 23719.6946 4336.1537 47491.8624 296.6356 43155.7087 47538.6042 296.1674 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 6049.2927 6376.3277 3889.7106 2047.6541 -42.2451 1112.1535 0.0000 23708.9207 4337.0947 47478.9089 296.7000 43141.8142 47521.0165 296.8174 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: 2481.33, 0.0132287/step Wall: 2497.07, 0.0133111/step, 0.0702531 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 6127.0693 6404.4958 3916.0878 2034.4887 -41.0638 1067.0839 0.0000 23708.7612 4341.0232 47557.9462 296.9688 43216.9230 47604.7597 298.6560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE domain-step1.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 5992.2293 6312.2524 3914.7043 2029.4395 -41.5695 1178.6816 0.0000 23770.6335 4446.9157 47603.2869 304.2129 43156.3712 47649.3770 300.5149 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 6053.3118 6422.3577 3912.0986 2101.3496 -42.4998 1048.9254 0.0000 23792.1247 4335.0106 47622.6786 296.5574 43287.6680 47668.8489 300.6294 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 6073.3987 6439.7208 3897.5211 2041.7038 -41.7941 1047.4000 0.0000 23802.2160 4420.7865 47680.9528 302.4254 43260.1663 47724.6729 300.4234 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 6120.2492 6310.9499 3968.2203 2043.9307 -40.2253 1070.1677 0.0000 23758.8194 4420.4152 47652.5271 302.4000 43232.1118 47698.7646 302.8568 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 6107.1913 6375.2167 3879.0614 2053.5656 -41.6465 1107.1551 0.0000 23804.9787 4397.6530 47683.1752 300.8428 43285.5222 47728.1814 302.5520 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 6063.8956 6327.7787 3897.4068 2105.7368 -40.6791 1086.8066 0.0000 23761.7612 4483.5669 47686.2735 306.7202 43202.7066 47734.3323 301.4838 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 6086.6490 6516.0826 3902.6188 2047.6808 -41.1835 1045.2892 0.0000 23757.4658 4420.5717 47735.1745 302.4107 43314.6028 47784.1542 304.8738 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 6081.1026 6401.2780 3906.9080 2068.8206 -41.1337 1078.8596 0.0000 23760.4434 4408.3102 47664.5887 301.5719 43256.2785 47713.6668 302.6193 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 6098.6818 6362.9524 3921.8869 2069.0106 -41.5709 1078.7980 0.0000 23768.3043 4428.6255 47686.6887 302.9616 43258.0632 47737.1976 301.5537 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: 2495.19, 0.0138612/step Wall: 2511.01, 0.0139435/step, 0.0697174 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 6116.0545 6350.9396 3931.5258 2100.4664 -41.5554 1082.5788 0.0000 23759.7687 4402.9269 47702.7053 301.2036 43299.7784 47752.8062 302.7244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE domain-step1.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 6100.8694 6382.0659 3920.8645 2049.2026 -41.2200 1057.7294 0.0000 23746.1917 4530.0032 47745.7067 309.8969 43215.7035 47793.3522 304.7208 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 6102.0025 6330.3203 3961.7440 2084.1529 -42.3928 1135.9943 0.0000 23734.7688 4413.9162 47720.5062 301.9554 43306.5900 47764.6842 304.1900 LDB: ============= START OF LOAD BALANCING ============== 2515.37 LDB: ============== END OF LOAD BALANCING =============== 2515.37 LDB: =============== DONE WITH MIGRATION ================ 2515.37 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 6068.9457 6337.3374 3900.8920 2108.6172 -41.2901 1183.4075 0.0000 23730.1685 4399.4050 47687.4832 300.9627 43288.0782 47733.4126 304.3015 LDB: ============= START OF LOAD BALANCING ============== 2516.8 LDB: ============== END OF LOAD BALANCING =============== 2516.8 LDB: =============== DONE WITH MIGRATION ================ 2516.8 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 6031.4219 6419.0099 3945.2102 2036.1373 -41.9547 1115.6893 0.0000 23730.3450 4394.5374 47630.3963 300.6297 43235.8590 47678.0958 301.7511 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 6045.4345 6479.0972 3900.7461 2008.3919 -43.4399 1083.9396 0.0000 23757.6202 4422.0030 47653.7926 302.5086 43231.7896 47704.1153 301.0618 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 6025.3832 6427.2180 3846.2570 2062.0239 -41.1953 1119.1076 0.0000 23769.1297 4439.1615 47647.0857 303.6824 43207.9242 47697.7774 301.9843 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 6041.0090 6301.7673 3881.8076 2042.4007 -39.9990 1119.3115 0.0000 23829.2681 4443.6668 47619.2318 303.9906 43175.5650 47664.6185 302.0478 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 6159.0229 6357.1787 3877.6812 2052.0351 -40.5542 1035.9155 0.0000 23760.8842 4349.9711 47552.1345 297.5809 43202.1634 47596.8451 299.5213 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 6189.6839 6385.9374 3874.9015 2093.6113 -40.3207 1031.9326 0.0000 23721.5233 4285.4632 47542.7327 293.1679 43257.2695 47592.0375 299.4722 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: 2509.32, 0.0141251/step Wall: 2525.22, 0.0142045/step, 0.0670766 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 6143.7134 6367.2149 3845.6747 2084.9461 -40.5750 1089.2770 0.0000 23753.5431 4360.1246 47603.9188 298.2755 43243.7942 47654.6935 298.7419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE domain-step1.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 6076.7217 6405.4457 3857.4628 2047.5821 -41.5052 1091.8147 0.0000 23742.4826 4415.8288 47595.8331 302.0862 43180.0043 47643.4093 299.2346 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 6079.5174 6402.6512 3871.1557 2071.2520 -41.5033 1073.1630 0.0000 23744.7015 4325.7620 47526.6995 295.9247 43200.9375 47575.9939 299.5174 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 6053.5678 6368.7010 3884.2880 2076.0152 -39.8238 1027.5941 0.0000 23775.1670 4372.4018 47517.9111 299.1154 43145.5092 47570.5431 299.2430 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 6094.6879 6371.2378 3821.9067 2028.2626 -41.2685 1122.7678 0.0000 23748.9570 4383.8550 47530.4063 299.8989 43146.5513 47580.7934 298.7396 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 6061.9244 6397.9583 3882.3699 2079.7707 -40.3021 1097.3708 0.0000 23767.9076 4300.3012 47547.3007 294.1830 43246.9996 47591.9532 297.8078 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 6057.0156 6364.3291 3882.4218 2085.7557 -40.9724 1072.7888 0.0000 23761.5738 4337.2015 47520.1138 296.7073 43182.9123 47568.1552 297.3414 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 6017.6662 6369.5048 3905.4552 2082.6701 -42.3263 1129.0842 0.0000 23786.3745 4289.6697 47538.0984 293.4557 43248.4288 47584.4049 297.8809 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 6082.1893 6331.4214 3898.0237 2065.1111 -42.0888 1072.6264 0.0000 23791.3820 4314.9261 47513.5911 295.1835 43198.6650 47565.3184 295.5077 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 6054.7491 6436.5049 3876.3026 2020.3268 -41.5577 1085.7720 0.0000 23769.6296 4402.0152 47603.7424 301.1412 43201.7272 47654.3283 299.3572 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: 2522.75, 0.0134254/step Wall: 2538.72, 0.0135065/step, 0.0600287 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 6055.7554 6470.8546 3854.5344 2017.9629 -42.2373 1112.2885 0.0000 23716.9568 4459.0455 47645.1607 305.0427 43186.1152 47692.9289 301.8071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE domain-step1.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 6080.1178 6414.7693 3864.4024 2047.1318 -41.0638 1188.4358 0.0000 23745.1616 4404.4084 47703.3633 301.3049 43298.9548 47746.4467 302.5650 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 6077.2119 6391.4208 3879.3683 2060.8331 -42.5379 1054.8761 0.0000 23783.6310 4469.0325 47673.8359 305.7259 43204.8034 47725.5685 303.8953 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 6081.8008 6332.7615 3920.6721 2072.5239 -41.3170 1106.4057 0.0000 23789.1035 4387.3493 47649.2998 300.1379 43261.9505 47694.5556 301.8457 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 6033.5968 6296.4358 3898.7466 2125.0802 -40.8991 1060.2713 0.0000 23799.5061 4444.5224 47617.2603 304.0491 43172.7378 47665.0377 301.1479 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 6084.6229 6385.6085 3874.9721 2092.7817 -41.6927 1079.3489 0.0000 23766.7039 4406.4836 47648.8289 301.4469 43242.3453 47695.1566 301.5387 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 6008.6101 6427.8553 3934.3012 2041.3795 -41.5607 1122.9314 0.0000 23806.1895 4321.9895 47621.6958 295.6667 43299.7063 47667.8463 301.3340 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 6041.8843 6396.5333 3858.8877 2067.8896 -40.5460 1121.6133 0.0000 23830.0498 4392.2129 47668.5249 300.4706 43276.3121 47713.4052 300.6864 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 6046.5526 6426.3207 3908.2632 2052.1792 -41.8305 1108.0408 0.0000 23774.5463 4326.7255 47600.7977 295.9907 43274.0723 47648.7326 299.3240 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 6075.1574 6494.4186 3906.3015 2000.5548 -43.7523 1056.6854 0.0000 23777.8970 4330.6490 47597.9113 296.2591 43267.2623 47636.7219 298.9252 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: 2535.94, 0.01319/step Wall: 2552, 0.0132736/step, 0.0553066 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 6006.8035 6365.9878 3918.5903 2108.5441 -40.4663 1026.5043 0.0000 23827.0822 4420.7096 47633.7554 302.4201 43213.0458 47685.9116 299.6515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE domain-step1.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 6012.5552 6357.1889 3886.2490 2074.0741 -40.1403 1154.2348 0.0000 23860.8897 4400.6223 47705.6736 301.0459 43305.0514 47747.7760 300.7204 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 6070.9373 6462.2012 3903.8458 2005.4604 -42.4903 1061.1178 0.0000 23834.2222 4417.1014 47712.3958 302.1733 43295.2944 47762.3413 300.9092 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 6047.9890 6354.1187 3912.6691 2077.4190 -40.4509 1098.1533 0.0000 23799.0622 4455.4103 47704.3708 304.7940 43248.9605 47754.5632 302.1435 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 6022.4850 6399.8126 3913.4734 2101.2636 -41.1246 1150.8694 0.0000 23755.1922 4359.1487 47661.1202 298.2087 43301.9715 47706.4668 300.5559 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 6025.8904 6412.1700 3960.5521 2032.9863 -40.9042 1066.8268 0.0000 23801.3211 4391.6303 47650.4728 300.4308 43258.8425 47700.9290 299.4574 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 6040.1380 6376.6699 3918.4933 2061.6314 -42.0615 1122.2729 0.0000 23792.9517 4377.7542 47647.8498 299.4815 43270.0956 47692.7319 299.0812 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 6021.8386 6492.5978 3883.6168 2059.6806 -42.8301 1058.8678 0.0000 23793.1308 4366.0279 47632.9301 298.6793 43266.9023 47682.4494 299.8900 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 5972.1241 6357.6472 3894.7122 2049.4887 -41.5713 1125.3719 0.0000 23796.3473 4434.5825 47588.7027 303.3691 43154.1202 47631.5237 298.6588 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 6074.3470 6356.9102 3897.5403 2076.3520 -41.3745 1113.9009 0.0000 23759.1261 4361.2348 47598.0367 298.3514 43236.8020 47643.1125 298.6866 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: 2549.27, 0.0133329/step Wall: 2565.42, 0.0134203/step, 0.0521901 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 6124.2816 6395.2740 3909.3235 2016.8869 -42.7229 1088.8769 0.0000 23804.0523 4288.2864 47584.2588 293.3610 43295.9724 47640.3577 299.0149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE domain-step1.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 6068.1630 6325.3127 3916.1355 2082.4820 -41.5598 1110.3559 0.0000 23822.8240 4349.3840 47633.0972 297.5407 43283.7132 47683.1132 297.5703 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 6031.0081 6324.4092 3917.8730 2108.0870 -41.2755 1114.5072 0.0000 23740.5477 4391.2950 47586.4518 300.4079 43195.1568 47635.5558 299.0400 LDB: ============= START OF LOAD BALANCING ============== 2569.56 LDB: ============== END OF LOAD BALANCING =============== 2569.56 LDB: =============== DONE WITH MIGRATION ================ 2569.56 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 6041.6912 6428.6188 3889.0364 2014.8723 -41.7793 1156.6063 0.0000 23755.4787 4327.2001 47571.7244 296.0231 43244.5243 47614.4748 298.8109 LDB: ============= START OF LOAD BALANCING ============== 2570.95 LDB: ============== END OF LOAD BALANCING =============== 2570.95 LDB: =============== DONE WITH MIGRATION ================ 2570.95 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 6081.7240 6228.0014 3918.3017 2074.0045 -42.0355 1126.3585 0.0000 23813.5121 4361.9095 47561.7763 298.3976 43199.8668 47610.1573 296.7161 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 6097.9453 6429.4611 3917.6849 2083.4571 -41.9250 1049.9374 0.0000 23790.3607 4316.0234 47642.9450 295.2585 43326.9216 47692.1849 298.1661 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 6112.4476 6371.4894 3907.4725 2024.0784 -41.4753 1130.4141 0.0000 23765.3401 4347.1456 47616.9124 297.3876 43269.7669 47659.1072 299.7750 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 5989.0522 6407.7973 3900.9815 2075.9630 -41.2988 1114.5864 0.0000 23826.4016 4348.4440 47621.9272 297.4764 43273.4833 47668.5122 298.0490 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 6081.2398 6356.7209 3952.8811 2060.8370 -41.8256 1093.2711 0.0000 23756.7413 4344.7168 47604.5824 297.2214 43259.8656 47652.9735 297.9087 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 6067.4090 6417.4207 3887.9103 2074.9680 -39.8854 1073.1399 0.0000 23747.7258 4347.8023 47576.4906 297.4325 43228.6883 47626.4126 297.8174 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: 2562.76, 0.0134919/step Wall: 2578.99, 0.0135745/step, 0.0490189 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 5989.2802 6403.0655 3912.2125 2077.6730 -39.7672 1110.2991 0.0000 23750.0999 4406.1468 47609.0099 301.4239 43202.8630 47658.0317 298.8442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE domain-step1.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 6036.9423 6301.5710 3870.7876 2118.5430 -40.3062 1127.0062 0.0000 23772.4802 4435.4530 47622.4772 303.4287 43187.0242 47666.5003 298.4102 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 6108.8385 6348.8639 3922.1546 2045.4627 -40.0748 1130.5411 0.0000 23775.3816 4306.4471 47597.6146 294.6034 43291.1675 47644.3440 299.0078 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 6048.3115 6305.2574 3940.2098 2028.3876 -41.4262 1198.7574 0.0000 23759.1019 4282.0122 47520.6116 292.9318 43238.5994 47567.9572 297.3395 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 6000.7467 6280.1961 3877.0351 2109.3652 -41.9040 1183.7970 0.0000 23748.1309 4237.7978 47395.1649 289.9071 43157.3671 47444.6285 294.6142 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 6013.7029 6246.9326 3919.5915 2116.1092 -41.1269 1082.6061 0.0000 23773.0662 4315.1992 47426.0808 295.2022 43110.8816 47471.1280 292.0957 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 5977.3720 6345.4887 3903.7297 2049.0295 -41.3851 1129.5471 0.0000 23790.0016 4286.0731 47439.8566 293.2096 43153.7835 47480.3750 294.0387 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 6117.7366 6234.8733 3898.3290 2076.4720 -40.2099 1083.1429 0.0000 23799.2824 4313.9258 47483.5520 295.1150 43169.6262 47532.5761 293.1520 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 5972.7182 6374.8073 3851.6252 2110.5139 -41.5767 1106.0683 0.0000 23771.3530 4334.5077 47480.0170 296.5230 43145.5093 47529.5011 294.6139 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 6107.8789 6401.6867 3815.9921 2041.0997 -41.7442 1088.8216 0.0000 23783.8816 4200.5515 47398.1678 287.3591 43197.6163 47446.6451 292.5557 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: 2576.18, 0.0134156/step Wall: 2592.49, 0.0134989/step, 0.0449963 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 5920.4931 6461.4847 3891.8306 2037.2133 -41.0308 1131.0360 0.0000 23761.0766 4263.8317 47425.9352 291.6881 43162.1035 47472.0930 293.3052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE domain-step1.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 6019.7647 6206.2767 3901.1081 2135.1891 -42.4538 1108.5570 0.0000 23749.9317 4365.6805 47444.0541 298.6556 43078.3736 47495.2311 294.1302 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 6136.7038 6338.0646 3938.6996 2007.5886 -42.4229 1043.7051 0.0000 23800.0730 4270.2999 47492.7116 292.1306 43222.4116 47545.0583 296.1259 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 6103.0587 6254.7987 3918.1999 2093.8098 -41.8047 1069.2868 0.0000 23760.0726 4362.9000 47520.3219 298.4654 43157.4219 47572.3816 295.4105 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 6043.3016 6391.9720 3932.6637 2076.4693 -40.6701 1075.0367 0.0000 23757.0531 4317.6096 47553.4359 295.3670 43235.8263 47597.0828 298.3560 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 6032.0267 6319.1913 3925.5730 2123.3938 -41.6242 1171.7703 0.0000 23739.4966 4290.2433 47560.0708 293.4949 43269.8275 47600.7629 296.5607 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 6091.3058 6358.0311 3917.0087 2079.3696 -41.2450 1079.0552 0.0000 23750.1494 4293.8955 47527.5702 293.7448 43233.6747 47574.3578 297.1769 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 5976.1820 6376.1156 3902.4467 2059.3489 -41.4745 1182.0512 0.0000 23764.1956 4332.0009 47550.8662 296.3515 43218.8654 47588.6075 296.5760 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 6085.4956 6335.6497 3909.8382 2074.9546 -39.7184 1051.6058 0.0000 23761.9221 4325.2613 47505.0088 295.8905 43179.7476 47556.3366 295.3087 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 6009.6852 6405.5510 3875.2396 2027.5042 -40.5644 1091.7688 0.0000 23752.7070 4336.0460 47457.9374 296.6283 43121.8914 47504.1708 294.7502 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: 2589.45, 0.0132718/step Wall: 2605.84, 0.0133542/step, 0.0408045 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 6034.8188 6347.6593 3935.2237 2067.1887 -40.2344 1045.2405 0.0000 23747.7999 4344.8916 47482.5882 297.2334 43137.6966 47527.5944 295.3096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE domain-step1.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 6084.8678 6323.4470 3883.6430 2055.5033 -41.2193 1100.0542 0.0000 23772.3424 4289.6811 47468.3195 293.4565 43178.6384 47505.4520 295.4043 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 6042.2786 6406.6728 3885.8475 2078.8907 -40.2694 1080.3233 0.0000 23784.6265 4220.9292 47459.2992 288.7532 43238.3700 47509.6876 294.3135 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 6073.1085 6412.6048 3873.0302 2069.3327 -40.0588 1093.8516 0.0000 23729.2353 4227.3308 47438.4351 289.1911 43211.1043 47478.8832 293.5886 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 6063.8476 6368.9487 3916.6354 2118.6254 -40.7281 1077.8577 0.0000 23691.4416 4269.9021 47466.5303 292.1034 43196.6283 47518.2752 294.3676 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 6063.3559 6348.4450 3884.2012 2082.4696 -42.2997 1085.5168 0.0000 23743.4541 4306.9696 47472.1126 294.6392 43165.1430 47511.5718 294.9242 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 6081.9346 6358.1943 3875.0147 2029.0821 -43.4069 1102.7357 0.0000 23767.0400 4276.8024 47447.3969 292.5754 43170.5945 47480.0162 295.2898 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 6049.4873 6378.9441 3877.1496 2036.2060 -41.4782 1120.2271 0.0000 23706.0481 4294.3812 47420.9652 293.7780 43126.5840 47466.9225 294.0148 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 6038.9449 6344.5831 3864.9196 2041.2145 -39.6468 1121.9441 0.0000 23751.9916 4360.8241 47484.7751 298.3233 43123.9510 47530.8152 294.2895 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 6029.8991 6420.3363 3888.8491 2075.4377 -40.3397 1090.3289 0.0000 23743.2612 4379.2315 47587.0042 299.5826 43207.7727 47633.9013 296.8897 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: 2602.89, 0.0134423/step Wall: 2619.37, 0.0135283/step, 0.0375787 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 6077.6826 6376.4952 3857.5532 2059.9809 -39.7319 1170.0392 0.0000 23706.7207 4397.6411 47606.3810 300.8420 43208.7400 47649.6165 298.7449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE domain-step1.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 6081.1573 6355.4970 3854.2378 2060.5675 -39.8543 1153.0344 0.0000 23785.4276 4389.9257 47639.9930 300.3142 43250.0673 47687.0963 299.4825 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 6099.6582 6480.0501 3877.6057 2002.1034 -40.4008 1047.7115 0.0000 23796.0329 4411.4063 47674.1672 301.7837 43262.7610 47725.4814 300.2754 LDB: ============= START OF LOAD BALANCING ============== 2623.54 LDB: ============== END OF LOAD BALANCING =============== 2623.54 LDB: =============== DONE WITH MIGRATION ================ 2623.54 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 6031.6407 6361.7325 3846.4208 2096.4598 -39.6217 1142.8390 0.0000 23842.4273 4467.8829 47749.7812 305.6472 43281.8984 47793.2422 301.4791 LDB: ============= START OF LOAD BALANCING ============== 2624.89 LDB: ============== END OF LOAD BALANCING =============== 2624.89 LDB: =============== DONE WITH MIGRATION ================ 2624.89 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 5991.3226 6483.0231 3887.8978 2093.6949 -40.5251 1073.3136 0.0000 23775.0649 4410.7119 47674.5038 301.7362 43263.7918 47720.5744 302.8435 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 6047.7166 6371.4847 3908.6093 2087.1478 -41.5161 1067.9878 0.0000 23745.4492 4435.5117 47622.3911 303.4327 43186.8794 47672.5568 301.1709 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 6067.8214 6318.9820 3913.6473 2136.2110 -39.4261 1098.7148 0.0000 23742.6406 4369.3411 47607.9322 298.9060 43238.5911 47663.2426 299.4141 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 6027.0215 6410.1694 3863.2458 2113.6170 -37.8898 1041.4649 0.0000 23766.5410 4375.5753 47559.7450 299.3325 43184.1698 47606.4888 299.8861 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 6015.2690 6393.1681 3889.6317 2064.2133 -39.0418 1184.1598 0.0000 23722.5693 4408.0105 47637.9799 301.5514 43229.9694 47681.6010 299.4520 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 6081.8131 6371.2992 3841.5694 2061.8420 -39.2574 1084.3463 0.0000 23793.8354 4397.6831 47593.1310 300.8449 43195.4479 47643.4320 301.0641 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: 2616.68, 0.0137869/step Wall: 2633.24, 0.0138711/step, 0.0346778 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 6129.2896 6351.1559 3858.6645 2119.3902 -38.3156 1010.5753 0.0000 23755.6310 4405.6392 47592.0301 301.3891 43186.3909 47648.9473 299.5189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE domain-step1.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 6056.6174 6310.2576 3843.4121 2092.0548 -38.9071 1172.7374 0.0000 23742.4395 4353.7368 47532.3486 297.8385 43178.6118 47574.5762 299.6753 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 6096.0247 6322.2074 3870.5494 2123.4136 -38.9501 1037.0952 0.0000 23803.1642 4307.2359 47520.7401 294.6574 43213.5042 47568.0887 297.0358 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 5997.0988 6349.0742 3907.0171 2047.0568 -39.4095 1103.2127 0.0000 23830.0767 4310.8852 47505.0121 294.9070 43194.1269 47552.7539 295.9621 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 6035.0956 6388.6305 3916.1485 2084.9977 -40.0084 1031.4475 0.0000 23787.7959 4384.0844 47588.1918 299.9146 43204.1074 47637.8674 297.1569 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 6065.8316 6403.6884 3915.6743 2060.6152 -40.3412 1087.8346 0.0000 23796.3340 4340.0530 47629.6899 296.9024 43289.6369 47680.6716 299.0722 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 5980.2001 6399.6884 3891.1461 2030.5884 -38.1456 1131.3927 0.0000 23831.2445 4448.8423 47674.9569 304.3447 43226.1145 47723.0538 299.7692 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 6018.3882 6313.0104 3895.7755 2141.0767 -38.2301 1140.3375 0.0000 23793.4370 4456.6106 47720.4057 304.8761 43263.7951 47767.3249 300.9184 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 6142.4961 6355.3129 3881.7426 2073.8279 -39.8719 1050.9511 0.0000 23778.7988 4446.7927 47690.0502 304.2044 43243.2575 47746.6814 302.9153 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 6029.7843 6382.8316 3917.4171 2044.8320 -38.8742 1115.6039 0.0000 23756.8741 4425.8515 47634.3203 302.7719 43208.4688 47678.7818 300.7780 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: 2630.14, 0.0134674/step Wall: 2646.79, 0.01355/step, 0.0301111 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 6039.1219 6374.1625 3839.7128 2108.3069 -39.6596 1108.5883 0.0000 23812.3578 4425.4500 47668.0406 302.7444 43242.5906 47714.7160 300.1239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE domain-step1.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 6108.8644 6361.3734 3865.2429 2064.9354 -39.6073 1119.8432 0.0000 23820.5832 4399.8342 47701.0695 300.9920 43301.2352 47752.0115 300.0850 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 6089.9099 6283.7784 3897.2889 2077.4315 -40.2077 1035.4473 0.0000 23834.9951 4410.1335 47588.7770 301.6966 43178.6435 47641.4224 300.3256 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 6122.1255 6383.0345 3836.0036 2102.7395 -39.7339 1082.2353 0.0000 23803.0974 4302.2529 47591.7549 294.3165 43289.5020 47641.4391 297.1352 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 6062.0993 6421.5387 3871.6574 2078.0104 -39.2874 1089.7804 0.0000 23744.9137 4367.1612 47595.8737 298.7569 43228.7125 47647.7554 298.4298 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 6041.8279 6378.8133 3906.8481 2021.6315 -40.2704 1176.5569 0.0000 23796.1217 4344.0285 47625.5573 297.1744 43281.5288 47667.7945 299.5337 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 6130.9814 6446.8385 3923.9264 2051.9681 -41.1542 1074.8996 0.0000 23754.1920 4328.6947 47670.3464 296.1254 43341.6518 47717.1689 299.6152 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 6091.3495 6456.5770 3925.8967 2041.8806 -42.6372 1061.9885 0.0000 23747.6063 4376.9927 47659.6540 299.4294 43282.6613 47707.2367 301.3525 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 6096.6943 6325.9532 3925.8629 2138.6238 -41.6664 1061.7603 0.0000 23780.2192 4307.9635 47595.4108 294.7072 43287.4473 47635.6216 300.2043 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 6068.2563 6282.1483 3917.1903 2094.5310 -39.4316 1110.6803 0.0000 23827.9227 4385.2651 47646.5624 299.9953 43261.2973 47692.2452 299.2147 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: 2643.39, 0.0132415/step Wall: 2660.12, 0.0133288/step, 0.025917 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 6158.1689 6327.1615 3878.2348 2064.6990 -41.0049 1064.2270 0.0000 23783.9031 4376.2356 47611.6250 299.3776 43235.3894 47663.7451 298.6364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE domain-step1.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 6062.6019 6392.6555 3853.7351 2074.3611 -41.9641 1093.0873 0.0000 23775.4435 4339.8935 47549.8139 296.8915 43209.9203 47601.4122 298.4661 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 5980.6093 6396.0820 3835.4797 2115.7015 -41.1865 1128.4176 0.0000 23774.9081 4305.4120 47495.4238 294.5326 43190.0118 47545.1814 294.7907 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 6137.3315 6364.2833 3863.8079 2097.9191 -40.2912 1058.4784 0.0000 23810.7884 4329.3390 47621.6564 296.1695 43292.3174 47670.3625 297.8457 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 6083.4061 6369.1995 3898.5271 2078.8613 -40.3458 1051.2234 0.0000 23795.8264 4362.8402 47599.5381 298.4613 43236.6979 47645.1663 298.3368 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 6080.5302 6282.3655 3897.7149 2090.6950 -40.7240 1155.1902 0.0000 23801.0865 4366.8336 47633.6920 298.7345 43266.8584 47679.8557 299.4364 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 6183.9794 6327.5031 3851.2012 2115.8065 -40.9413 1069.0844 0.0000 23817.5012 4411.0390 47735.1736 301.7585 43324.1346 47786.0423 299.9074 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 6023.4831 6393.2120 3867.1251 2053.4028 -39.3700 1111.7479 0.0000 23781.3732 4508.7649 47699.7390 308.4440 43190.9741 47750.9644 302.8339 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 6020.4761 6430.7569 3902.7536 2067.2644 -39.9761 1127.7728 0.0000 23780.8927 4388.8331 47678.7735 300.2394 43289.9404 47728.6122 302.6258 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 6072.8079 6346.6226 3880.0445 2124.2519 -39.6968 1121.9409 0.0000 23803.2938 4346.4954 47655.7601 297.3431 43309.2647 47704.9322 299.5750 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: 2656.57, 0.0131797/step Wall: 2673.39, 0.0132649/step, 0.0221081 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 6119.6875 6357.9956 3879.0851 2082.0626 -41.1392 1050.9804 0.0000 23748.4973 4485.4945 47682.6637 306.8520 43197.1693 47735.0392 302.3174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE domain-step1.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 6069.1606 6379.7389 3877.6457 2118.2661 -41.5161 1132.5767 0.0000 23736.9459 4424.9015 47697.7192 302.7069 43272.8177 47744.5211 302.6041 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 6132.8827 6333.8740 3906.7141 2112.1749 -40.9258 1084.7251 0.0000 23768.9579 4363.1354 47661.5383 298.4815 43298.4030 47709.8978 302.4278 LDB: ============= START OF LOAD BALANCING ============== 2677.52 LDB: ============== END OF LOAD BALANCING =============== 2677.52 LDB: =============== DONE WITH MIGRATION ================ 2677.52 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 6076.6263 6358.6202 3913.6083 2037.4235 -39.9416 1157.0648 0.0000 23775.2719 4452.3505 47731.0240 304.5847 43278.6735 47773.2487 301.8162 LDB: ============= START OF LOAD BALANCING ============== 2678.88 LDB: ============== END OF LOAD BALANCING =============== 2678.88 LDB: =============== DONE WITH MIGRATION ================ 2678.88 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 5984.5336 6373.5871 3937.2696 2026.9369 -39.8735 1185.4268 0.0000 23806.4008 4431.6384 47705.9196 303.1677 43274.2812 47755.4859 302.1492 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 6103.4178 6368.6279 3920.1570 2073.9951 -39.4698 1132.1858 0.0000 23746.9952 4419.4163 47725.3252 302.3316 43305.9089 47771.9089 301.7231 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 6129.2441 6430.7197 3883.8833 2084.9593 -41.0124 1083.7485 0.0000 23773.1534 4439.6551 47784.3510 303.7162 43344.6959 47839.1579 303.2025 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 6135.7002 6411.5845 3930.7945 2092.6986 -41.5424 1101.5620 0.0000 23766.3779 4407.6755 47804.8507 301.5284 43397.1752 47849.2859 306.2030 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 6099.3429 6452.9486 3871.7687 2066.7220 -42.1047 1103.1824 0.0000 23791.2585 4429.1876 47772.3060 303.0001 43343.1184 47821.1077 305.1967 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 6098.0142 6409.9269 3916.9214 2084.4397 -41.2036 1082.4559 0.0000 23762.4224 4388.5552 47701.5320 300.2204 43312.9768 47752.0923 302.1041 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: 2671.23, 0.0146694/step Wall: 2688.15, 0.0147622/step, 0.020503 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 6034.8452 6446.4896 3891.5404 2067.2425 -39.9359 1135.3319 0.0000 23797.3649 4393.0660 47725.9447 300.5290 43332.8787 47768.9511 302.6400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE domain-step1.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 6031.2042 6471.3865 3874.5815 2073.0693 -39.2097 1096.9294 0.0000 23804.4775 4366.6038 47679.0426 298.7187 43312.4387 47727.9504 299.7327 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 6067.4953 6230.1676 3858.1206 2122.5767 -40.0925 1140.2202 0.0000 23803.5634 4410.3553 47592.4065 301.7118 43182.0512 47636.4538 299.1853 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 6053.5128 6381.3368 3875.8329 2076.0228 -40.6413 1091.5164 0.0000 23831.7017 4323.1384 47592.4203 295.7453 43269.2819 47643.1719 297.0711 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 5983.1007 6445.8743 3882.2266 2109.6172 -40.0585 1092.1187 0.0000 23797.0213 4313.4401 47583.3404 295.0818 43269.9004 47630.6804 296.9308 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 6079.2419 6418.5745 3932.6570 2011.1578 -40.4449 1090.7436 0.0000 23784.6406 4340.0906 47616.6611 296.9050 43276.5705 47664.5086 298.3183 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 6064.7553 6339.5906 3916.0297 2039.9862 -40.5514 1062.4286 0.0000 23828.4692 4347.8475 47558.5559 297.4356 43210.7083 47604.8556 297.7839 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 6060.1160 6405.0580 3862.9190 2049.9803 -39.8565 1055.8181 0.0000 23802.5126 4267.6821 47464.2295 291.9515 43196.5474 47502.9401 296.3634 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 6150.8986 6367.5072 3893.6333 2029.9365 -41.4266 1046.7136 0.0000 23783.8639 4271.5062 47502.6326 292.2131 43231.1264 47549.1030 295.6847 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 6140.2635 6281.6065 3883.2566 2096.7438 -40.7813 1041.3260 0.0000 23785.5585 4335.4215 47523.3952 296.5856 43187.9737 47571.8133 295.2810 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: 2688.29, 0.0170592/step Wall: 2705.32, 0.0171714/step, 0.0190793 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 6057.4695 6256.4351 3917.3480 2122.7729 -40.8148 1087.2472 0.0000 23768.5469 4341.7358 47510.7406 297.0175 43169.0048 47561.2927 297.0048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE domain-step1.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 6017.9248 6299.0784 3868.5887 2069.4280 -40.5397 1161.5438 0.0000 23822.8480 4352.6028 47551.4747 297.7609 43198.8719 47598.1287 296.5986 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 5927.3424 6331.4871 3939.6459 2143.3141 -39.9798 1125.1594 0.0000 23774.3299 4370.3029 47571.6019 298.9718 43201.2990 47622.3376 298.2510 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 6048.4373 6432.2714 3880.6908 2101.4285 -40.4401 1051.3162 0.0000 23772.0619 4298.0101 47543.7761 294.0262 43245.7660 47592.3728 297.6359 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 6067.1053 6348.8909 3864.8356 2079.9550 -41.4006 1058.5583 0.0000 23766.9347 4465.8090 47610.6883 305.5053 43144.8793 47661.0269 299.3395 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 6132.1320 6440.6008 3884.9170 2036.6690 -41.1582 1066.7799 0.0000 23757.0292 4352.7456 47629.7153 297.7707 43276.9697 47678.7642 298.1583 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 6081.4147 6364.3403 3860.4118 2069.7196 -40.3225 1127.7107 0.0000 23772.3260 4392.3540 47627.9546 300.4803 43235.6007 47676.4896 300.9955 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 6180.2363 6238.6733 3879.2527 2088.8642 -39.9101 1051.3407 0.0000 23823.4503 4369.5005 47591.4079 298.9169 43221.9073 47640.6683 300.0794 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 6113.5527 6366.0576 3901.0623 2102.7367 -40.8571 1033.0856 0.0000 23793.0913 4316.6141 47585.3433 295.2989 43268.7292 47634.3718 298.2593 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 6043.1255 6355.9113 3897.3226 2081.0312 -41.3357 1087.1428 0.0000 23763.7958 4419.2164 47606.2099 302.3180 43186.9935 47652.6006 299.1053 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: 2703.03, 0.0147374/step Wall: 2720.15, 0.0148326/step, 0.0123605 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 6011.2421 6475.7688 3909.1364 2055.1976 -38.9232 1090.8799 0.0000 23768.6102 4353.3132 47625.2249 297.8095 43271.9117 47672.4236 299.8763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE domain-step1.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 6024.3059 6419.8759 3903.8562 2051.0217 -40.2541 1139.6969 0.0000 23755.7317 4378.7080 47632.9422 299.5468 43254.2342 47676.0123 299.7558 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 6087.1761 6412.3296 3866.4779 1994.6094 -39.1182 1124.9661 0.0000 23775.4770 4406.3138 47628.2317 301.4353 43221.9179 47675.6934 300.8084 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 6121.7327 6364.3835 3854.7707 2085.3910 -42.7085 1082.5194 0.0000 23733.2982 4420.9394 47620.3264 302.4358 43199.3870 47674.2043 302.1785 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 6073.1698 6378.3822 3868.3088 2023.6830 -42.6125 1130.4497 0.0000 23770.2479 4411.4761 47613.1050 301.7884 43201.6289 47658.7861 300.0958 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 6040.8311 6281.5866 3885.0210 2101.6000 -42.0349 1135.0145 0.0000 23767.2539 4385.3788 47554.6511 300.0031 43169.2723 47601.5178 299.4637 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 6012.3503 6419.7792 3918.9948 2080.5159 -42.4204 1087.8441 0.0000 23734.2364 4376.2171 47587.5173 299.3764 43211.3002 47642.5156 299.1571 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 6068.1802 6359.6279 3893.7554 2094.8045 -41.8819 1068.2271 0.0000 23776.2051 4371.8782 47590.7964 299.0795 43218.9182 47643.9247 299.2497 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 6127.3015 6338.2628 3906.9533 2043.8916 -40.2824 1096.7287 0.0000 23770.9322 4372.4259 47616.2136 299.1170 43243.7877 47661.9030 299.0973 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 6065.1488 6383.8255 3864.6763 2083.3426 -40.5763 1068.1652 0.0000 23819.2541 4355.6747 47599.5111 297.9711 43243.8363 47652.1910 299.6552 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: 2716.18, 0.0131448/step Wall: 2733.38, 0.0132294/step, 0.00734968 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 6077.4120 6391.7920 3949.7380 2071.4772 -41.7134 1019.5587 0.0000 23796.7136 4365.9193 47630.8973 298.6719 43264.9780 47684.2122 301.5359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE domain-step1.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 6062.1810 6380.0508 3868.3530 2018.2687 -41.1145 1134.7988 0.0000 23794.9794 4367.0902 47584.6074 298.7520 43217.5171 47632.2422 300.2917 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 6092.7847 6382.2760 3922.2787 2012.9403 -41.4339 1041.4680 0.0000 23833.5795 4417.1694 47661.0627 302.1779 43243.8934 47705.8364 299.7591 LDB: ============= START OF LOAD BALANCING ============== 2737.52 LDB: ============== END OF LOAD BALANCING =============== 2737.52 LDB: =============== DONE WITH MIGRATION ================ 2737.52 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 6028.8050 6435.8572 3901.0897 2062.1326 -42.5323 1080.8334 0.0000 23847.3531 4303.2858 47616.8243 294.3872 43313.5385 47660.2121 299.6278 LDB: ============= START OF LOAD BALANCING ============== 2738.84 LDB: ============== END OF LOAD BALANCING =============== 2738.84 LDB: =============== DONE WITH MIGRATION ================ 2738.84 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 6049.4186 6359.6054 3920.3131 2084.6797 -41.4648 1107.0956 0.0000 23826.6256 4385.1655 47691.4387 299.9885 43306.2732 47740.9319 300.6111 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 6135.3069 6343.6740 3893.9820 2099.3234 -40.4265 1081.7803 0.0000 23826.7792 4395.7754 47736.1947 300.7144 43340.4193 47784.1459 300.8182 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 6069.2405 6491.8178 3913.4299 2032.0519 -40.4146 1077.4812 0.0000 23797.8133 4364.9989 47706.4189 298.6089 43341.4200 47754.0869 301.5170 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 6073.0679 6474.6668 3877.5350 2055.4763 -40.8966 1046.8120 0.0000 23820.4104 4389.2346 47696.3064 300.2669 43307.0718 47744.4594 302.0567 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 6103.1196 6488.3380 3924.4010 2058.3799 -38.8061 1019.3080 0.0000 23772.5616 4355.5738 47682.8758 297.9642 43327.3020 47731.2499 300.3251 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 6045.4453 6371.0407 3866.3353 2080.9189 -39.9870 1160.5529 0.0000 23791.3883 4371.8540 47647.5484 299.0779 43275.6943 47688.4857 299.9426 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: 2729.41, 0.0132387/step Wall: 2746.71, 0.0133255/step, 0.00370153 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 6144.9697 6378.3895 3901.5127 2070.0179 -40.5213 1028.1804 0.0000 23793.8805 4326.5169 47602.9464 295.9764 43276.4294 47652.2651 299.7892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE domain-step1.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 6076.2168 6424.9145 3873.6323 2086.3103 -41.1187 1071.3693 0.0000 23746.5821 4410.5972 47648.5035 301.7283 43237.9064 47701.1639 301.2445 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 6094.5464 6408.0630 3882.0726 2050.1088 -40.6715 1049.0044 0.0000 23805.8840 4355.1727 47604.1804 297.9367 43249.0077 47649.3807 301.3610 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 6050.0516 6464.5323 3879.0635 2055.8290 -42.4111 1080.8756 0.0000 23787.5193 4331.2849 47606.7449 296.3026 43275.4601 47654.7578 298.7064 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 6052.6393 6320.5803 3855.8616 2087.2137 -41.4680 1122.5642 0.0000 23786.6542 4401.2016 47585.2469 301.0856 43184.0452 47635.2862 298.2546 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 6154.4039 6268.2802 3868.6503 2132.8066 -40.7320 1025.0722 0.0000 23802.1389 4428.3263 47638.9463 302.9412 43210.6200 47692.3565 300.9287 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 6105.5843 6340.4847 3905.7406 2079.4340 -41.3657 1000.6860 0.0000 23833.3103 4332.1251 47555.9994 296.3600 43223.8743 47605.3831 297.4092 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 6102.4714 6357.8234 3868.6021 2024.6624 -41.5554 1090.8760 0.0000 23756.7726 4398.7421 47558.3946 300.9173 43159.6526 47602.7222 299.7367 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 6097.8642 6394.9609 3862.5208 2066.2233 -41.7027 1141.2208 0.0000 23756.6443 4265.4063 47543.1378 291.7958 43277.7315 47592.7612 298.3671 PRESSURE: 201900 0 0 0 0 0 0 0 0 0 GPRESSURE: 201900 0 0 0 0 0 0 0 0 0 PRESSAVG: 201900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201900 0 0 0 0 0 0 0 0 0 ENERGY: 201900 6131.6667 6294.7559 3869.8620 2114.3051 -40.1197 1068.0504 0.0000 23727.2184 4374.9865 47540.7252 299.2922 43165.7388 47584.7901 296.5799 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: 2742.59, 0.0131712/step Wall: 2759.97, 0.0132573/step, 0 hours remaining, 84.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 5999.3295 6383.0982 3876.7074 2128.8366 -40.1787 1094.8448 0.0000 23726.0412 4353.4573 47522.1364 297.8194 43168.6791 47567.1175 298.3870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE domain-step1.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 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 202000 WRITING COORDINATES TO OUTPUT FILE AT STEP 202000 CLOSING COORDINATE DCD FILE domain-step1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 202000 ==================================================== WallClock: 2760.119385 CPUTime: 2742.735596 Memory: 84.390625 MB [Partition 0][Node 0] End of program