Charm++> Running on MPI version: 2.2 Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) Charm++> Running on non-SMP mode Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 4 unique compute nodes (32-way SMP). Info: NAMD 2.9 for CRAY-XT-MPI 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 60400 for mpi-crayxt Info: Built Wed May 16 12:35:33 CEST 2012 by eithor on hexagon-2 Info: 1 NAMD 2.9 CRAY-XT-MPI 128 nid01295 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0799589 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L_2 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 74.557 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 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 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -2.11348e-05 -0.000330508 1.94147e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 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 : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1395850978 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.05507 Info: TIME FOR READING PDB FILE: 0.108727 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 1.01072 g/cm^3 Info: ATOM DENSITY = 0.104147 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.41918 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000386953 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.188027 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.000472069 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000211 s, 3322.04 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.00509592 -0.0247756 0.0790543 Info: LARGEST PATCH (1) HAS 425 ATOMS Info: Startup phase 4 took 0.0242391 s, 3327.12 MB of memory in use Info: PME using 32 and 36 processors for FFT and reciprocal sum. Info: PME USING 32 GRID NODES AND 36 TRANS NODES Info: PME GRID LOCATIONS: 3 7 11 15 19 23 27 31 35 39 ... Info: PME TRANS LOCATIONS: 1 5 9 13 17 21 25 29 30 33 ... Info: Startup phase 5 took 0.00707889 s, 3327.12 MB of memory in use Info: Startup phase 6 took 0.00579405 s, 3327.12 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011131 s, 3327.12 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.0096159 s, 3327.12 MB of memory in use Info: Startup phase 9 took 0.000231028 s, 3327.12 MB of memory in use Info: Startup phase 10 took 7.70092e-05 s, 3327.12 MB of memory in use Info: Finished startup at 1.66645 s, 3327.12 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 329.881 -75.039 -340.823 -75.039 357.133 -325.894 -340.823 -325.894 401.51 GPRESSURE: 0 165.004 -205.602 -326.752 84.3158 327.03 -412.046 -178.536 -250.422 640.393 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1852.5521 10425.5342 6877.3876 82.3172 -67492.0201 -741.5831 0.0000 0.0000 21840.9289 -27154.8831 308.6452 -48995.8121 -26978.6300 308.6452 362.8411 377.4757 310197.4783 362.8411 377.4757 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.78515 LDB: ============== END OF LOAD BALANCING =============== 1.78547 LDB: =============== DONE WITH MIGRATION ================ 1.78643 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.19128 LDB: Largest compute 630 load 0.091451 is 39.0% of average load 0.234520 LDB: Average compute 0.009726 is 4.1% of average load 0.234520 LDB: Partitioning computes with target load 0.023452 LDB: Partitioning compute 159 with load 0.051473 by 3 LDB: Partitioning compute 1818 with load 0.076279 by 4 LDB: Partitioning compute 1822 with load 0.023636 by 2 LDB: Partitioning compute 1832 with load 0.029803 by 2 LDB: Partitioning compute 103 with load 0.051805 by 3 LDB: Partitioning compute 586 with load 0.072968 by 4 LDB: Partitioning compute 600 with load 0.027873 by 2 LDB: Partitioning compute 102 with load 0.050835 by 3 LDB: Partitioning compute 564 with load 0.082882 by 4 LDB: Partitioning compute 568 with load 0.026086 by 2 LDB: Partitioning compute 578 with load 0.031465 by 2 LDB: Partitioning compute 117 with load 0.057605 by 3 LDB: Partitioning compute 894 with load 0.076822 by 4 LDB: Partitioning compute 908 with load 0.028009 by 2 LDB: Partitioning compute 152 with load 0.052659 by 3 LDB: Partitioning compute 1664 with load 0.084612 by 4 LDB: Partitioning compute 1668 with load 0.027542 by 2 LDB: Partitioning compute 165 with load 0.056854 by 3 LDB: Partitioning compute 1950 with load 0.075805 by 4 LDB: Partitioning compute 1954 with load 0.024275 by 2 LDB: Partitioning compute 1964 with load 0.028379 by 2 LDB: Partitioning compute 96 with load 0.050569 by 3 LDB: Partitioning compute 432 with load 0.076185 by 4 LDB: Partitioning compute 436 with load 0.025225 by 2 LDB: Partitioning compute 446 with load 0.031707 by 2 LDB: Partitioning compute 87 with load 0.050138 by 3 LDB: Partitioning compute 234 with load 0.077884 by 4 LDB: Partitioning compute 248 with load 0.030697 by 2 LDB: Partitioning compute 110 with load 0.046603 by 2 LDB: Partitioning compute 740 with load 0.066048 by 3 LDB: Partitioning compute 129 with load 0.043684 by 2 LDB: Partitioning compute 1158 with load 0.084863 by 4 LDB: Partitioning compute 1172 with load 0.030003 by 2 LDB: Partitioning compute 145 with load 0.054033 by 3 LDB: Partitioning compute 1510 with load 0.081763 by 4 LDB: Partitioning compute 1514 with load 0.024196 by 2 LDB: Partitioning compute 1524 with load 0.033488 by 2 LDB: Partitioning compute 131 with load 0.042276 by 2 LDB: Partitioning compute 1202 with load 0.071882 by 4 LDB: Partitioning compute 1216 with load 0.028414 by 2 LDB: Partitioning compute 128 with load 0.048829 by 3 LDB: Partitioning compute 1136 with load 0.066154 by 3 LDB: Partitioning compute 1150 with load 0.027663 by 2 LDB: Partitioning compute 107 with load 0.047774 by 3 LDB: Partitioning compute 674 with load 0.076235 by 4 LDB: Partitioning compute 688 with load 0.023771 by 2 LDB: Partitioning compute 136 with load 0.056765 by 3 LDB: Partitioning compute 1312 with load 0.076172 by 4 LDB: Partitioning compute 1316 with load 0.023892 by 2 LDB: Partitioning compute 1326 with load 0.030538 by 2 LDB: Partitioning compute 139 with load 0.052019 by 3 LDB: Partitioning compute 1378 with load 0.072464 by 4 LDB: Partitioning compute 1392 with load 0.028786 by 2 LDB: Partitioning compute 157 with load 0.046094 by 2 LDB: Partitioning compute 1774 with load 0.064627 by 3 LDB: Partitioning compute 1788 with load 0.023862 by 2 LDB: Partitioning compute 90 with load 0.052999 by 3 LDB: Partitioning compute 300 with load 0.073934 by 4 LDB: Partitioning compute 304 with load 0.023608 by 2 LDB: Partitioning compute 314 with load 0.028864 by 2 LDB: Partitioning compute 101 with load 0.057387 by 3 LDB: Partitioning compute 542 with load 0.085892 by 4 LDB: Partitioning compute 556 with load 0.031569 by 2 LDB: Partitioning compute 112 with load 0.050282 by 3 LDB: Partitioning compute 784 with load 0.072932 by 4 LDB: Partitioning compute 122 with load 0.053729 by 3 LDB: Partitioning compute 1004 with load 0.081561 by 4 LDB: Partitioning compute 1008 with load 0.024155 by 2 LDB: Partitioning compute 1018 with load 0.029988 by 2 LDB: Partitioning compute 150 with load 0.051991 by 3 LDB: Partitioning compute 1620 with load 0.070757 by 4 LDB: Partitioning compute 143 with load 0.052483 by 3 LDB: Partitioning compute 1466 with load 0.080755 by 4 LDB: Partitioning compute 1480 with load 0.026820 by 2 LDB: Partitioning compute 141 with load 0.055103 by 3 LDB: Partitioning compute 1422 with load 0.083699 by 4 LDB: Partitioning compute 1426 with load 0.027048 by 2 LDB: Partitioning compute 1436 with load 0.032063 by 2 LDB: Partitioning compute 164 with load 0.054241 by 3 LDB: Partitioning compute 1928 with load 0.080853 by 4 LDB: Partitioning compute 1932 with load 0.025896 by 2 LDB: Partitioning compute 1942 with load 0.027291 by 2 LDB: Partitioning compute 138 with load 0.061903 by 3 LDB: Partitioning compute 1356 with load 0.089665 by 4 LDB: Partitioning compute 1360 with load 0.026322 by 2 LDB: Partitioning compute 1370 with load 0.033371 by 2 LDB: Partitioning compute 88 with load 0.057972 by 3 LDB: Partitioning compute 256 with load 0.081497 by 4 LDB: Partitioning compute 260 with load 0.027167 by 2 LDB: Partitioning compute 270 with load 0.035685 by 2 LDB: Partitioning compute 166 with load 0.044858 by 2 LDB: Partitioning compute 1972 with load 0.064681 by 3 LDB: Partitioning compute 109 with load 0.052014 by 3 LDB: Partitioning compute 718 with load 0.068691 by 3 LDB: Partitioning compute 732 with load 0.030132 by 2 LDB: Partitioning compute 167 with load 0.043324 by 2 LDB: Partitioning compute 1994 with load 0.067045 by 3 LDB: Partitioning compute 2008 with load 0.025304 by 2 LDB: Partitioning compute 130 with load 0.061112 by 3 LDB: Partitioning compute 1180 with load 0.070836 by 4 LDB: Partitioning compute 1194 with load 0.031148 by 2 LDB: Partitioning compute 105 with load 0.055994 by 3 LDB: Partitioning compute 630 with load 0.091451 by 4 LDB: Partitioning compute 634 with load 0.023535 by 2 LDB: Partitioning compute 644 with load 0.029526 by 2 LDB: Partitioning compute 151 with load 0.049600 by 3 LDB: Partitioning compute 1642 with load 0.068814 by 3 LDB: Partitioning compute 1656 with load 0.025625 by 2 LDB: Partitioning compute 111 with load 0.043256 by 2 LDB: Partitioning compute 762 with load 0.071340 by 4 LDB: Partitioning compute 776 with load 0.026888 by 2 LDB: Partitioning compute 95 with load 0.055043 by 3 LDB: Partitioning compute 410 with load 0.084893 by 4 LDB: Partitioning compute 424 with load 0.029582 by 2 LDB: Partitioning compute 149 with load 0.052583 by 3 LDB: Partitioning compute 1598 with load 0.078287 by 4 LDB: Partitioning compute 1602 with load 0.023881 by 2 LDB: Partitioning compute 1612 with load 0.025804 by 2 LDB: Partitioning compute 116 with load 0.043875 by 2 LDB: Partitioning compute 872 with load 0.077297 by 4 LDB: Partitioning compute 886 with load 0.024989 by 2 LDB: Partitioning compute 162 with load 0.049423 by 3 LDB: Partitioning compute 1884 with load 0.070345 by 3 LDB: Partitioning compute 1898 with load 0.024755 by 2 LDB: Partitioning compute 137 with load 0.053005 by 3 LDB: Partitioning compute 1334 with load 0.081267 by 4 LDB: Partitioning compute 1338 with load 0.024791 by 2 LDB: Partitioning compute 1348 with load 0.027908 by 2 LDB: Partitioning compute 93 with load 0.058935 by 3 LDB: Partitioning compute 366 with load 0.082549 by 4 LDB: Partitioning compute 370 with load 0.026127 by 2 LDB: Partitioning compute 380 with load 0.026371 by 2 LDB: Partitioning compute 158 with load 0.052817 by 3 LDB: Partitioning compute 1796 with load 0.077409 by 4 LDB: Partitioning compute 1800 with load 0.024102 by 2 LDB: Partitioning compute 1810 with load 0.025628 by 2 LDB: Partitioning compute 124 with load 0.049090 by 3 LDB: Partitioning compute 1048 with load 0.076391 by 4 LDB: Partitioning compute 1062 with load 0.026722 by 2 LDB: Partitioning compute 123 with load 0.047762 by 3 LDB: Partitioning compute 1026 with load 0.070325 by 3 LDB: Partitioning compute 1040 with load 0.028878 by 2 LDB: Partitioning compute 118 with load 0.049489 by 3 LDB: Partitioning compute 916 with load 0.069522 by 3 LDB: Partitioning compute 930 with load 0.025243 by 2 LDB: Partitioning compute 144 with load 0.061225 by 3 LDB: Partitioning compute 1488 with load 0.088099 by 4 LDB: Partitioning compute 1492 with load 0.026309 by 2 LDB: Partitioning compute 1502 with load 0.030666 by 2 LDB: Partitioning compute 125 with load 0.050722 by 3 LDB: Partitioning compute 1070 with load 0.071745 by 4 LDB: Partitioning compute 1084 with load 0.023828 by 2 LDB: Partitioning compute 89 with load 0.043687 by 2 LDB: Partitioning compute 278 with load 0.069125 by 3 LDB: Partitioning compute 292 with load 0.027083 by 2 LDB: Partitioning compute 120 with load 0.059405 by 3 LDB: Partitioning compute 960 with load 0.089346 by 4 LDB: Partitioning compute 964 with load 0.025738 by 2 LDB: Partitioning compute 974 with load 0.032288 by 2 LDB: Partitioning compute 146 with load 0.049216 by 3 LDB: Partitioning compute 1532 with load 0.069319 by 3 LDB: Partitioning compute 1546 with load 0.027504 by 2 LDB: Partitioning compute 108 with load 0.056236 by 3 LDB: Partitioning compute 696 with load 0.082238 by 4 LDB: Partitioning compute 700 with load 0.024554 by 2 LDB: Partitioning compute 710 with load 0.027589 by 2 LDB: Partitioning compute 94 with load 0.049152 by 3 LDB: Partitioning compute 388 with load 0.070397 by 4 LDB: Partitioning compute 402 with load 0.028298 by 2 LDB: Partitioning compute 156 with load 0.051313 by 3 LDB: Partitioning compute 1752 with load 0.072145 by 4 LDB: Partitioning compute 1766 with load 0.026951 by 2 LDB: Partitioning compute 91 with load 0.052579 by 3 LDB: Partitioning compute 322 with load 0.085499 by 4 LDB: Partitioning compute 326 with load 0.024311 by 2 LDB: Partitioning compute 336 with load 0.035568 by 2 LDB: Partitioning compute 86 with load 0.052484 by 3 LDB: Partitioning compute 212 with load 0.079593 by 4 LDB: Partitioning compute 216 with load 0.024796 by 2 LDB: Partitioning compute 226 with load 0.031749 by 2 LDB: Partitioning compute 114 with load 0.045333 by 2 LDB: Partitioning compute 828 with load 0.066270 by 3 LDB: Partitioning compute 115 with load 0.048733 by 3 LDB: Partitioning compute 850 with load 0.066547 by 3 LDB: Partitioning compute 864 with load 0.025178 by 2 LDB: Partitioning compute 160 with load 0.052844 by 3 LDB: Partitioning compute 1840 with load 0.077555 by 4 LDB: Partitioning compute 1854 with load 0.024392 by 2 LDB: Partitioning compute 142 with load 0.047459 by 3 LDB: Partitioning compute 1444 with load 0.073069 by 4 LDB: Partitioning compute 1458 with load 0.029065 by 2 LDB: Partitioning compute 97 with load 0.046268 by 2 LDB: Partitioning compute 454 with load 0.066174 by 3 LDB: Partitioning compute 468 with load 0.025624 by 2 LDB: Partitioning compute 163 with load 0.047571 by 3 LDB: Partitioning compute 1906 with load 0.069675 by 3 LDB: Partitioning compute 148 with load 0.050508 by 3 LDB: Partitioning compute 1576 with load 0.070475 by 4 LDB: Partitioning compute 1590 with load 0.024934 by 2 LDB: Partitioning compute 100 with load 0.053896 by 3 LDB: Partitioning compute 520 with load 0.084947 by 4 LDB: Partitioning compute 534 with load 0.034155 by 2 LDB: Partitioning compute 153 with load 0.055055 by 3 LDB: Partitioning compute 1686 with load 0.083307 by 4 LDB: Partitioning compute 1690 with load 0.025257 by 2 LDB: Partitioning compute 1700 with load 0.028020 by 2 LDB: Partitioning compute 132 with load 0.056263 by 3 LDB: Partitioning compute 1224 with load 0.091152 by 4 LDB: Partitioning compute 1228 with load 0.025284 by 2 LDB: Partitioning compute 1238 with load 0.032291 by 2 LDB: Partitioning compute 104 with load 0.053554 by 3 LDB: Partitioning compute 608 with load 0.077489 by 4 LDB: Partitioning compute 612 with load 0.025122 by 2 LDB: Partitioning compute 622 with load 0.029394 by 2 LDB: Partitioning compute 121 with load 0.056446 by 3 LDB: Partitioning compute 982 with load 0.084546 by 4 LDB: Partitioning compute 986 with load 0.027514 by 2 LDB: Partitioning compute 996 with load 0.028773 by 2 LDB: Partitioning compute 92 with load 0.054902 by 3 LDB: Partitioning compute 344 with load 0.087651 by 4 LDB: Partitioning compute 348 with load 0.023534 by 2 LDB: Partitioning compute 358 with load 0.032566 by 2 LDB: Partitioning compute 135 with load 0.048499 by 3 LDB: Partitioning compute 1290 with load 0.075592 by 4 LDB: Partitioning compute 1304 with load 0.027637 by 2 LDB: Partitioning compute 126 with load 0.056605 by 3 LDB: Partitioning compute 1092 with load 0.070939 by 4 LDB: Partitioning compute 1106 with load 0.032485 by 2 LDB: Partitioning compute 84 with load 0.053542 by 3 LDB: Partitioning compute 168 with load 0.087801 by 4 LDB: Partitioning compute 182 with load 0.033659 by 2 LDB: Partitioning compute 147 with load 0.059188 by 3 LDB: Partitioning compute 1554 with load 0.086843 by 4 LDB: Partitioning compute 1558 with load 0.025442 by 2 LDB: Partitioning compute 1568 with load 0.027065 by 2 LDB: Partitioning compute 98 with load 0.045152 by 2 LDB: Partitioning compute 476 with load 0.066440 by 3 LDB: Partitioning compute 490 with load 0.029057 by 2 LDB: Partitioning compute 154 with load 0.050787 by 3 LDB: Partitioning compute 1708 with load 0.078743 by 4 LDB: Partitioning compute 1722 with load 0.026406 by 2 LDB: Partitioning compute 106 with load 0.057390 by 3 LDB: Partitioning compute 652 with load 0.070597 by 4 LDB: Partitioning compute 666 with load 0.027877 by 2 LDB: Partitioning compute 140 with load 0.047278 by 3 LDB: Partitioning compute 1400 with load 0.069705 by 3 LDB: Partitioning compute 1414 with load 0.027914 by 2 LDB: Partitioning compute 134 with load 0.041192 by 2 LDB: Partitioning compute 1268 with load 0.065923 by 3 LDB: Partitioning compute 1282 with load 0.024961 by 2 LDB: Partitioning compute 113 with load 0.056062 by 3 LDB: Partitioning compute 806 with load 0.084690 by 4 LDB: Partitioning compute 810 with load 0.025316 by 2 LDB: Partitioning compute 820 with load 0.028578 by 2 LDB: Partitioning compute 99 with load 0.047938 by 3 LDB: Partitioning compute 498 with load 0.072701 by 4 LDB: Partitioning compute 512 with load 0.031929 by 2 LDB: Partitioning compute 127 with load 0.049433 by 3 LDB: Partitioning compute 1114 with load 0.067108 by 3 LDB: Partitioning compute 1128 with load 0.030730 by 2 LDB: Partitioning compute 119 with load 0.047994 by 3 LDB: Partitioning compute 938 with load 0.072360 by 4 LDB: Partitioning compute 952 with load 0.025314 by 2 LDB: Partitioning compute 85 with load 0.061982 by 3 LDB: Partitioning compute 190 with load 0.087712 by 4 LDB: Partitioning compute 194 with load 0.027648 by 2 LDB: Partitioning compute 204 with load 0.033398 by 2 LDB: Partitioning compute 155 with load 0.048781 by 3 LDB: Partitioning compute 1730 with load 0.069872 by 3 LDB: Partitioning compute 1744 with load 0.024124 by 2 LDB: Partitioning compute 161 with load 0.057404 by 3 LDB: Partitioning compute 1862 with load 0.082783 by 4 LDB: Partitioning compute 1866 with load 0.025229 by 2 LDB: Partitioning compute 1876 with load 0.025675 by 2 LDB: Partitioning compute 133 with load 0.053085 by 3 LDB: Partitioning compute 1246 with load 0.074936 by 4 LDB: Partitioning compute 1250 with load 0.026255 by 2 LDB: Partitioning compute 1260 with load 0.031980 by 2 LDB: Increased migratable compute count from 2352 to 2848 LDB: Largest unpartitionable compute is 0.014575 LDB: ============== END OF LOAD BALANCING =============== 2.19616 LDB: =============== DONE WITH MIGRATION ================ 2.20154 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0126648 s/step 0.0732918 days/ns 3327.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.30292 LDB: ============== END OF LOAD BALANCING =============== 2.30306 LDB: =============== DONE WITH MIGRATION ================ 2.30404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.70672 LDB: Largest compute 876 load 0.025095 is 10.8% of average load 0.233411 LDB: Average compute 0.007982 is 3.4% of average load 0.233411 LDB: TIME 2.70973 LOAD: AVG 0.233411 MAX 0.4019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.12 MB LDB: TIME 2.71907 LOAD: AVG 0.233411 MAX 0.279778 PROXIES: TOTAL 1013 MAXPE 18 MAXPATCH 15 TorusLB MEM: 3327.12 MB LDB: ============== END OF LOAD BALANCING =============== 2.72693 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.73234 Info: Initial time: 128 CPUs 0.0124779 s/step 0.07221 days/ns 3339.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.10549 LDB: Largest compute 3073 load 0.035975 is 12.2% of average load 0.294927 LDB: Average compute 0.010340 is 3.5% of average load 0.294927 LDB: TIME 3.10769 LOAD: AVG 0.294927 MAX 0.360403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3345.12 MB LDB: TIME 3.10972 LOAD: AVG 0.294927 MAX 0.360403 PROXIES: TOTAL 1013 MAXPE 18 MAXPATCH 15 RefineTorusLB MEM: 3345.12 MB LDB: TIME 3.14952 LOAD: AVG 0.294927 MAX 0.311104 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3345.12 MB LDB: ============== END OF LOAD BALANCING =============== 3.1538 LDB: =============== DONE WITH MIGRATION ================ 3.15641 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00934727 s/step 0.054093 days/ns 3381.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.51446 LDB: Largest compute 3336 load 0.037691 is 12.5% of average load 0.300475 LDB: Average compute 0.010423 is 3.5% of average load 0.300475 LDB: TIME 3.51755 LOAD: AVG 0.300475 MAX 0.340412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3429.12 MB LDB: TIME 3.51879 LOAD: AVG 0.300475 MAX 0.340412 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3429.12 MB LDB: TIME 3.52788 LOAD: AVG 0.300475 MAX 0.31687 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3429.12 MB LDB: ============== END OF LOAD BALANCING =============== 3.5303 LDB: =============== DONE WITH MIGRATION ================ 3.53364 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00886107 s/step 0.0512793 days/ns 3429.12 MB memory Info: Benchmark time: 128 CPUs 0.00843735 s/step 0.0488273 days/ns 3447.12 MB memory Info: Benchmark time: 128 CPUs 0.00844427 s/step 0.0488673 days/ns 3459.12 MB memory REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 42.9264 164.558 -63.1489 164.558 -45.4697 342.14 -63.1489 342.14 297.892 GPRESSURE: 500 -1.27133 124.37 -72.4788 55.9212 101.509 168.833 -3.6807 290.01 283.868 PRESSAVG: 500 59.4751 10.8963 -36.1934 10.8963 -28.7371 59.679 -36.1934 59.679 2.39894 GPRESSAVG: 500 61.2931 9.44454 -36.8266 11.0878 -27.7566 61.2492 -36.7144 55.8729 0.818554 TIMING: 500 CPU: 4.75918, 0.00942517/step Wall: 4.75918, 0.00942517/step, 0.260501 hours remaining, 3592.457031 MB of memory in use. ENERGY: 500 1850.3897 10411.2262 6893.5265 87.1293 -67515.5711 -757.9861 0.0000 0.0000 21872.6304 -27158.6551 309.0932 -49031.2855 -27003.8247 311.1780 98.4497 128.0353 310258.4768 11.0456 11.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.005 seconds, 3592.457 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3592.457 MB of memory in use WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.006 seconds, 3616.852 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 3616.852 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -295.332 119.137 -536.806 119.137 -22.4687 -114.799 -536.806 -114.799 -102.044 GPRESSURE: 1000 -284.068 98.5038 -320.924 23.2086 94.186 -112.411 -545.547 42.8566 -184.738 PRESSAVG: 1000 91.2995 7.34443 -61.1016 7.34443 33.1191 30.5177 -61.1016 30.5177 1.14649 GPRESSAVG: 1000 90.3831 9.33512 -59.2389 8.90797 32.5537 33.6812 -60.9026 31.8911 1.33597 TIMING: 1000 CPU: 8.98304, 0.00844771/step Wall: 8.98303, 0.00844771/step, 0.232312 hours remaining, 3616.851562 MB of memory in use. ENERGY: 1000 1878.3365 10358.4178 6905.6270 90.7700 -67803.6860 -619.6955 0.0000 0.0000 21899.2466 -27290.9836 309.4693 -49190.2303 -27124.0415 311.0145 -139.9480 -124.8734 310004.6022 41.8550 41.4243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -244.912 15.3859 -56.6407 15.3859 361.408 -186.138 -56.6407 -186.138 589.368 GPRESSURE: 1500 -149.922 52.3254 128.128 49.1556 322.309 -249.094 -231.901 -236.735 563.263 PRESSAVG: 1500 77.7447 -21.9592 -41.8414 -21.9592 87.1398 12.4121 -41.8414 12.4121 -1.3837 GPRESSAVG: 1500 78.367 -20.3863 -41.7239 -22.9374 86.5612 14.9294 -42.469 11.2354 0.929847 TIMING: 1500 CPU: 13.2072, 0.00844824/step Wall: 13.2072, 0.00844824/step, 0.231153 hours remaining, 3628.851562 MB of memory in use. ENERGY: 1500 1848.4966 10382.2337 6902.5837 82.4520 -67688.4579 -550.6837 0.0000 0.0000 22010.3948 -27012.9808 311.0400 -49023.3756 -26906.9930 311.8247 235.2880 245.2163 310596.8487 54.5003 55.2860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.098 seconds, 3628.852 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3628.852 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 16.8087 LDB: ============== END OF LOAD BALANCING =============== 16.8088 LDB: =============== DONE WITH MIGRATION ================ 16.8098 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.1488 LDB: Largest compute 3035 load 0.038551 is 13.1% of average load 0.295234 LDB: Average compute 0.010181 is 3.4% of average load 0.295234 LDB: TIME 17.1511 LOAD: AVG 0.295234 MAX 0.325133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3628.85 MB LDB: TIME 17.1537 LOAD: AVG 0.295234 MAX 0.325133 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3628.85 MB LDB: TIME 17.1599 LOAD: AVG 0.295234 MAX 0.31134 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3628.85 MB LDB: ============== END OF LOAD BALANCING =============== 17.1627 LDB: =============== DONE WITH MIGRATION ================ 17.1655 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3640.988 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.002 seconds, 3640.988 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 204.431 123.383 162.459 123.383 -85.7968 17.4418 162.459 17.4418 27.7406 GPRESSURE: 2000 470.588 126.135 -86.8787 90.6922 -179.569 99.3455 346.894 93.2269 -79.8002 PRESSAVG: 2000 126.007 -0.690033 29.4868 -0.690033 23.7021 29.3404 29.4868 29.3404 -10.9103 GPRESSAVG: 2000 126.8 0.451589 28.1925 -1.55222 25.1348 28.7841 29.9831 28.3222 -11.6719 TIMING: 2000 CPU: 17.5359, 0.00865748/step Wall: 17.5359, 0.00865748/step, 0.235676 hours remaining, 3640.988281 MB of memory in use. ENERGY: 2000 1858.3948 10359.8655 6863.6763 88.7342 -67968.3987 -479.2977 0.0000 0.0000 22056.2316 -27220.7942 311.6877 -49277.0258 -26992.2025 310.7857 48.7917 70.4063 311119.6967 46.2663 46.7544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -295.826 -333.618 58.2152 -333.618 170.822 140.705 58.2152 140.705 -588.194 GPRESSURE: 2500 -288.842 -273.881 -6.78753 -274.605 170.851 295.389 36.4826 233.354 -544.101 PRESSAVG: 2500 3.69383 7.5563 -32.9717 7.5563 -54.5346 37.9842 -32.9717 37.9842 -4.183 GPRESSAVG: 2500 1.60248 5.56052 -32.8639 8.99093 -55.8683 37.517 -34.4915 38.8164 -2.09129 TIMING: 2500 CPU: 21.7459, 0.00841997/step Wall: 21.7459, 0.00841997/step, 0.228041 hours remaining, 3658.988281 MB of memory in use. ENERGY: 2500 1869.5079 10423.2292 6879.5427 73.4411 -67827.2674 -664.2455 0.0000 0.0000 22077.6083 -27168.1838 311.9898 -49245.7920 -26928.9354 310.2515 -237.7326 -220.6974 311104.5728 -18.3413 -18.7857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3658.988 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3658.988 MB of memory in use WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.039 seconds, 3664.988 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 -340.352 -74.0316 215.264 -74.0316 -43.164 40.3701 215.264 40.3701 307.236 GPRESSURE: 3000 -318.249 -166.316 250.091 -86.6989 82.0854 -129.431 417.4 344.392 196.658 PRESSAVG: 3000 -106.484 34.8339 88.3399 34.8339 -66.4989 39.0211 88.3399 39.0211 -8.11822 GPRESSAVG: 3000 -106.126 34.6529 89.0988 36.9941 -64.7966 38.6621 88.9429 38.9929 -9.31755 TIMING: 3000 CPU: 26.0152, 0.00853859/step Wall: 26.0152, 0.00853859/step, 0.230068 hours remaining, 3664.988281 MB of memory in use. ENERGY: 3000 1849.3402 10482.8449 6847.5780 89.6488 -67672.2397 -710.3686 0.0000 0.0000 21806.1886 -27307.0077 308.1543 -49113.1964 -27189.6961 310.3773 -25.4266 -13.1684 312342.2298 -60.3670 -60.0799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.3763 LDB: ============== END OF LOAD BALANCING =============== 30.3764 LDB: =============== DONE WITH MIGRATION ================ 30.3781 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.7166 LDB: Largest compute 3035 load 0.036845 is 12.5% of average load 0.295517 LDB: Average compute 0.010170 is 3.4% of average load 0.295517 LDB: TIME 30.719 LOAD: AVG 0.295517 MAX 0.323587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3664.99 MB LDB: TIME 30.7203 LOAD: AVG 0.295517 MAX 0.323587 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3664.99 MB LDB: TIME 30.7257 LOAD: AVG 0.295517 MAX 0.311606 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3664.99 MB LDB: ============== END OF LOAD BALANCING =============== 30.7275 LDB: =============== DONE WITH MIGRATION ================ 30.7303 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.004 seconds, 3670.988 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 -70.4331 1.46359 -146.256 1.46359 325.043 -20.2008 -146.256 -20.2008 -259.706 GPRESSURE: 3500 2.68335 57.1992 -125.797 -136.022 305.149 -107.198 64.4448 1.3719 -301.322 PRESSAVG: 3500 -55.1448 -38.872 26.2099 -38.872 -94.1736 11.7414 26.2099 11.7414 5.16938 GPRESSAVG: 3500 -54.5929 -38.2808 28.9982 -38.1472 -94.3487 11.2807 25.0532 10.6715 5.26944 TIMING: 3500 CPU: 30.2611, 0.00849181/step Wall: 30.2611, 0.00849181/step, 0.227628 hours remaining, 3670.988281 MB of memory in use. ENERGY: 3500 1839.1942 10343.5213 6825.3250 84.6596 -67792.6356 -665.5652 0.0000 0.0000 21748.9987 -27616.5021 307.3461 -49365.5008 -27540.9529 309.7755 -1.6989 2.1702 311359.8694 -48.0497 -47.8907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3682.988 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 435.328 371.414 -77.6223 371.414 -91.3704 -244.235 -77.6223 -244.235 810.834 GPRESSURE: 4000 372.297 187.371 -259.936 292.085 -115.406 -175.92 -113.928 -87.7444 1042.52 PRESSAVG: 4000 32.9014 5.84151 -9.10661 5.84151 -33.4812 -18.0897 -9.10661 -18.0897 4.26022 GPRESSAVG: 4000 32.8301 4.89224 -11.0328 5.20719 -32.5709 -17.7257 -10.0602 -18.4925 5.71779 TIMING: 4000 CPU: 34.4814, 0.00844073/step Wall: 34.4814, 0.00844073/step, 0.225086 hours remaining, 3682.988281 MB of memory in use. ENERGY: 4000 1846.0598 10284.5431 6850.5818 72.5704 -67660.4664 -667.7528 0.0000 0.0000 21841.4910 -27432.9731 308.6531 -49274.4641 -27223.5378 308.4947 384.9307 433.1360 310546.2777 1.2268 1.9923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3682.988 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 -286.449 -460.627 155.433 -460.627 -793.12 216.843 155.433 216.843 -96.9192 GPRESSURE: 4500 -390.246 -427.737 69.8285 -499.727 -766.471 269.82 122.666 121.719 36.2318 PRESSAVG: 4500 90.4503 -0.0577846 -5.41958 -0.0577846 -23.1529 38.4103 -5.41958 38.4103 -0.440091 GPRESSAVG: 4500 90.1733 2.83713 -5.41088 -0.00675334 -23.1069 38.9828 -6.60788 41.4484 -1.81858 TIMING: 4500 CPU: 38.7532, 0.00854343/step Wall: 38.7532, 0.00854343/step, 0.226638 hours remaining, 3682.988281 MB of memory in use. ENERGY: 4500 1883.0019 10352.2697 6864.8394 94.2908 -67705.0369 -753.9261 0.0000 0.0000 21957.5461 -27307.0150 310.2932 -49264.5611 -27085.6943 308.9998 -392.1628 -373.4951 310763.2970 22.2858 21.7493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 43.9441 LDB: ============== END OF LOAD BALANCING =============== 43.9442 LDB: =============== DONE WITH MIGRATION ================ 43.9459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.2804 LDB: Largest compute 656 load 0.041223 is 14.0% of average load 0.295356 LDB: Average compute 0.010166 is 3.4% of average load 0.295356 LDB: TIME 44.2835 LOAD: AVG 0.295356 MAX 0.318784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.99 MB LDB: TIME 44.2859 LOAD: AVG 0.295356 MAX 0.318784 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3682.99 MB LDB: TIME 44.2901 LOAD: AVG 0.295356 MAX 0.311485 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3682.99 MB LDB: ============== END OF LOAD BALANCING =============== 44.2921 LDB: =============== DONE WITH MIGRATION ================ 44.2943 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.004 seconds, 3688.988 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 559.258 389.91 248.617 389.91 432.357 -76.9691 248.617 -76.9691 391.488 GPRESSURE: 5000 628.428 274.53 22.7176 444.638 351.482 -40.9972 116.577 -83.7929 401.133 PRESSAVG: 5000 58.7269 -33.0308 -32.5911 -33.0308 -59.1662 98.4938 -32.5911 98.4938 3.48762 GPRESSAVG: 5000 60.4436 -36.6099 -34.3072 -32.7922 -60.4407 98.5625 -33.2693 100.146 6.39017 TIMING: 5000 CPU: 42.9982, 0.00849007/step Wall: 42.9982, 0.00849007/step, 0.224044 hours remaining, 3688.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1849.0656 10272.8302 6823.9971 94.0904 -67787.8499 -545.0011 0.0000 0.0000 22004.8742 -27287.9933 310.9620 -49292.8675 -27082.8689 310.2995 461.0340 460.3481 311626.1680 1.0161 2.1310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 83.4113 132.74 -23.4947 132.74 -173.77 113.634 -23.4947 113.634 117.395 GPRESSURE: 5500 53.1972 184.919 -70.8026 196.361 -173.831 144.244 -187.851 167.723 151.035 PRESSAVG: 5500 101.192 -20.9479 -14.8962 -20.9479 -111.736 40.3471 -14.8962 40.3471 -4.6291 GPRESSAVG: 5500 101.134 -20.3563 -14.8692 -19.1566 -111.85 39.9561 -16.0107 41.6049 -4.19176 TIMING: 5500 CPU: 47.2129, 0.0084295/step Wall: 47.2129, 0.0084295/step, 0.221274 hours remaining, 3694.988281 MB of memory in use. ENERGY: 5500 1868.7839 10396.8643 6920.3682 94.6755 -67628.1255 -769.3833 0.0000 0.0000 21914.1727 -27202.6442 309.6802 -49116.8169 -27009.8098 310.1283 9.0120 10.1339 310566.1922 -5.0577 -4.9693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 111.815 143.977 -17.2951 143.977 -408.008 518.324 -17.2951 518.324 -85.2428 GPRESSURE: 6000 232.808 160.301 4.24426 35.5201 -364.074 532.604 -253.088 542.473 -111.55 PRESSAVG: 6000 69.4005 26.2333 -0.669174 26.2333 -90.9862 11.5531 -0.669174 11.5531 6.60464 GPRESSAVG: 6000 68.0942 25.9256 0.464012 28.6449 -91.5795 9.18085 1.49248 11.3053 8.18762 TIMING: 6000 CPU: 51.5477, 0.00866952/step Wall: 51.5477, 0.00866952/step, 0.226371 hours remaining, 3706.988281 MB of memory in use. ENERGY: 6000 1871.6724 10371.4547 6929.4220 77.1610 -67689.6391 -512.3105 0.0000 0.0000 21924.3368 -27027.9026 309.8239 -48952.2395 -26863.2481 310.7097 -127.1450 -80.9387 311906.0733 -4.9937 -5.0992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -149.081 241.75 168.325 241.75 134.981 182.904 168.325 182.904 -15.5336 GPRESSURE: 6500 -39.1062 199.923 268.213 162.458 119.155 316.71 76.1293 -17.9992 -46.0764 PRESSAVG: 6500 34.7711 -48.2718 32.2336 -48.2718 -20.7811 -1.67934 32.2336 -1.67934 -2.20875 GPRESSAVG: 6500 34.8871 -48.4789 34.7543 -48.8956 -19.4956 -3.34427 29.507 -5.19986 -1.37656 TIMING: 6500 CPU: 55.7901, 0.00848477/step Wall: 55.7901, 0.00848477/step, 0.220368 hours remaining, 3724.988281 MB of memory in use. ENERGY: 6500 1841.1735 10273.4758 6947.8542 80.2476 -67757.7382 -596.2001 0.0000 0.0000 22037.2535 -27173.9337 311.4196 -49211.1872 -26926.0778 310.4768 -9.8779 11.3243 311471.6542 3.9271 4.6717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 57.6066 LDB: ============== END OF LOAD BALANCING =============== 57.6068 LDB: =============== DONE WITH MIGRATION ================ 57.6078 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57.9463 LDB: Largest compute 131 load 0.037230 is 12.6% of average load 0.295866 LDB: Average compute 0.010180 is 3.4% of average load 0.295866 LDB: TIME 57.9494 LOAD: AVG 0.295866 MAX 0.326254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.99 MB LDB: TIME 57.951 LOAD: AVG 0.295866 MAX 0.326254 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3724.99 MB LDB: TIME 57.9551 LOAD: AVG 0.295866 MAX 0.312003 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3724.99 MB LDB: ============== END OF LOAD BALANCING =============== 57.9574 LDB: =============== DONE WITH MIGRATION ================ 57.9593 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 898.846 -58.6825 -120.888 -58.6825 45.2677 446.438 -120.888 446.438 328.223 GPRESSURE: 7000 1028.35 -23.7459 -208.597 43.0423 29.647 434.453 -189.661 305.591 255.855 PRESSAVG: 7000 36.6074 -1.65821 -10.1985 -1.65821 -121.381 -2.3165 -10.1985 -2.3165 -9.86819 GPRESSAVG: 7000 35.9931 0.0598159 -8.89862 -2.52201 -119.81 -0.623538 -10.5253 -1.22028 -8.5006 TIMING: 7000 CPU: 60.1873, 0.00879432/step Wall: 60.1873, 0.00879432/step, 0.227187 hours remaining, 3730.988281 MB of memory in use. ENERGY: 7000 1896.7512 10369.4972 6926.3593 95.5643 -67897.7129 -555.2554 0.0000 0.0000 21857.6654 -27307.1310 308.8817 -49164.7964 -27247.7266 310.6559 424.1124 437.9509 309895.0763 -31.5473 -30.7725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 -256.283 -58.3199 -54.1136 -58.3199 274.048 -348.501 -54.1136 -348.501 378 GPRESSURE: 7500 -148.782 -27.6883 3.28989 -171.502 166.827 -237.997 -26.8479 -337.507 396.607 PRESSAVG: 7500 72.0908 30.928 9.52732 30.928 -66.5904 113.408 9.52732 113.408 1.23005 GPRESSAVG: 7500 72.1359 32.4847 8.82149 32.1985 -68.284 114.287 10.9094 115.054 2.21242 TIMING: 7500 CPU: 64.44, 0.00850547/step Wall: 64.44, 0.00850547/step, 0.218543 hours remaining, 3730.988281 MB of memory in use. ENERGY: 7500 1847.4229 10387.4577 6949.4155 81.1473 -67555.4346 -895.8044 0.0000 0.0000 21978.4231 -27207.3724 310.5882 -49185.7955 -27048.6511 310.4789 131.9216 138.2173 309989.9469 2.2435 2.0214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 -313.893 -84.8441 -628.517 -84.8441 -166.421 208.383 -628.517 208.383 142.186 GPRESSURE: 8000 -185.681 54.5036 -563.665 135.574 -186.553 224.586 -520.193 196.474 166.445 PRESSAVG: 8000 83.3088 6.11665 -39.03 6.11665 88.6378 26.1307 -39.03 26.1307 1.62144 GPRESSAVG: 8000 82.2246 6.38403 -38.9062 6.89772 88.2795 25.5622 -41.3677 26.6424 2.74084 TIMING: 8000 CPU: 68.7915, 0.00870298/step Wall: 68.7915, 0.00870298/step, 0.222409 hours remaining, 3736.988281 MB of memory in use. ENERGY: 8000 1859.5087 10352.3810 6888.6393 92.1125 -67751.9468 -672.9922 0.0000 0.0000 21925.5919 -27306.7057 309.8416 -49232.2976 -27249.8525 311.8282 -112.7092 -68.5963 310915.4955 57.8560 57.7483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.4609 LDB: ============== END OF LOAD BALANCING =============== 71.4611 LDB: =============== DONE WITH MIGRATION ================ 71.4621 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.7999 LDB: Largest compute 2866 load 0.037294 is 12.6% of average load 0.296899 LDB: Average compute 0.010198 is 3.4% of average load 0.296899 LDB: TIME 71.8031 LOAD: AVG 0.296899 MAX 0.322346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.99 MB LDB: TIME 71.8045 LOAD: AVG 0.296899 MAX 0.322346 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3736.99 MB LDB: TIME 71.8081 LOAD: AVG 0.296899 MAX 0.313129 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3736.99 MB LDB: ============== END OF LOAD BALANCING =============== 71.8106 LDB: =============== DONE WITH MIGRATION ================ 71.8125 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 228.433 -11.0993 260.991 -11.0993 -228.347 -415.856 260.991 -415.856 615.885 GPRESSURE: 8500 196.463 -129.386 250.302 -33.5087 -9.52505 -241.803 235.483 -539.871 499.17 PRESSAVG: 8500 -10.3716 23.1498 -7.16308 23.1498 -11.2394 46.8986 -7.16308 46.8986 10.3633 GPRESSAVG: 8500 -8.68668 21.5924 -7.19007 22.5794 -10.1419 47.9247 -6.66429 45.1423 9.7993 TIMING: 8500 CPU: 73.0371, 0.00849124/step Wall: 73.0371, 0.00849124/step, 0.215819 hours remaining, 3737.125000 MB of memory in use. ENERGY: 8500 1860.2581 10365.0368 6911.9696 91.3141 -67653.8749 -738.1571 0.0000 0.0000 21797.9288 -27365.5246 308.0375 -49163.4534 -27237.5415 310.1159 205.3238 228.7025 310065.8585 -3.7492 -3.0098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 96.7582 101.922 270.408 101.922 -256.756 37.8209 270.408 37.8209 -11.4249 GPRESSURE: 9000 126.412 66.6743 41.5538 80.3256 -231.86 38.7671 457.709 116.711 -40.7538 PRESSAVG: 9000 36.2838 21.612 14.6486 21.612 -25.6331 29.9675 14.6486 29.9675 9.6476 GPRESSAVG: 9000 34.8174 21.5612 15.7038 21.7638 -24.2567 30.327 14.7071 30.1267 10.3844 TIMING: 9000 CPU: 77.2508, 0.00842732/step Wall: 77.2508, 0.00842732/step, 0.213024 hours remaining, 3737.125000 MB of memory in use. ENERGY: 9000 1864.5918 10267.4917 6883.6606 77.6049 -68114.9703 -466.4400 0.0000 0.0000 21868.0033 -27620.0581 309.0278 -49488.0614 -27534.0342 309.4144 -57.1408 -48.7342 310336.3919 6.7661 6.9817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 390.368 135.7 153.236 135.7 143.688 146.511 153.236 146.511 292.65 GPRESSURE: 9500 378.181 68.1368 229.344 179.868 191.27 239.058 46.1674 107.737 419.646 PRESSAVG: 9500 94.8466 -23.5118 -25.0929 -23.5118 40.8261 3.96277 -25.0929 3.96277 10.2989 GPRESSAVG: 9500 94.9095 -23.6535 -23.9216 -21.7956 41.5086 3.69402 -25.3384 6.02546 11.0882 TIMING: 9500 CPU: 81.481, 0.00846054/step Wall: 81.481, 0.00846054/step, 0.212689 hours remaining, 3737.125000 MB of memory in use. ENERGY: 9500 1906.7042 10434.7206 6910.8639 80.8056 -67832.8450 -612.5230 0.0000 0.0000 22081.3324 -27030.9414 312.0425 -49112.2737 -26788.5825 309.2628 275.5685 329.6988 310285.5030 48.6572 49.1688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 84.98 LDB: ============== END OF LOAD BALANCING =============== 84.9802 LDB: =============== DONE WITH MIGRATION ================ 84.9819 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.3195 LDB: Largest compute 131 load 0.038821 is 13.1% of average load 0.296975 LDB: Average compute 0.010227 is 3.4% of average load 0.296975 LDB: TIME 85.3227 LOAD: AVG 0.296975 MAX 0.323789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.12 MB LDB: TIME 85.3244 LOAD: AVG 0.296975 MAX 0.323789 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3737.12 MB LDB: TIME 85.3292 LOAD: AVG 0.296975 MAX 0.313254 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3737.12 MB LDB: ============== END OF LOAD BALANCING =============== 85.3312 LDB: =============== DONE WITH MIGRATION ================ 85.3339 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 841.194 191.294 -245.223 191.294 72.8889 79.993 -245.223 79.993 -249.531 GPRESSURE: 10000 626.803 229.427 -358.377 -196.105 167.628 47.9343 28.0708 96.3797 -114.421 PRESSAVG: 10000 27.8906 8.34331 28.882 8.34331 62.9512 70.7009 28.882 70.7009 -3.58577 GPRESSAVG: 10000 26.9176 10.1467 27.5215 10.3778 63.8024 69.5817 27.524 70.2385 -4.25145 TIMING: 10000 CPU: 85.7478, 0.00853356/step Wall: 85.7478, 0.00853356/step, 0.213339 hours remaining, 3737.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 1853.4625 10496.9109 6872.1174 79.1209 -67742.5076 -755.1803 0.0000 0.0000 22159.4799 -27036.5963 313.1468 -49196.0763 -26850.5072 311.4683 221.5173 226.6701 310785.6578 29.0853 28.8229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 89.6377 -69.9602 -24.4629 -69.9602 -489.815 -155.695 -24.4629 -155.695 311.101 GPRESSURE: 10500 134.97 -37.6884 -166.718 -115.546 -367.694 -156.195 22.8496 -130.791 207.005 PRESSAVG: 10500 -6.06801 34.6412 2.3066 34.6412 -12.9498 -35.7954 2.3066 -35.7954 4.60487 GPRESSAVG: 10500 -5.08087 36.9641 2.83331 32.6192 -13.6624 -34.8777 2.12887 -37.3043 5.02377 TIMING: 10500 CPU: 89.9681, 0.00844059/step Wall: 89.9681, 0.00844059/step, 0.209842 hours remaining, 3749.125000 MB of memory in use. ENERGY: 10500 1945.9637 10460.0772 6874.7862 85.2256 -67832.0787 -627.3853 0.0000 0.0000 21957.6826 -27135.7287 310.2951 -49093.4113 -26944.3904 309.4658 -29.6920 -8.5728 311306.7912 -4.8043 -4.5732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 148.459 350.141 111.838 350.141 624.752 -89.4829 111.838 -89.4829 637.44 GPRESSURE: 11000 291.553 295.137 125.855 208.388 566.097 -177.326 62.8692 -99.2957 661.765 PRESSAVG: 11000 -63.6576 11.4707 -60.9819 11.4707 5.82042 53.2544 -60.9819 53.2544 -3.27234 GPRESSAVG: 11000 -64.3658 11.7004 -60.6317 11.2975 8.66966 50.9241 -63.8039 55.2252 -3.00697 TIMING: 11000 CPU: 94.265, 0.00859375/step Wall: 94.265, 0.00859375/step, 0.212457 hours remaining, 3749.125000 MB of memory in use. ENERGY: 11000 1846.0583 10411.1053 6925.4943 97.9694 -68078.9155 -463.2517 0.0000 0.0000 21805.1441 -27456.3959 308.1395 -49261.5400 -27372.6388 310.7513 470.2166 506.4718 311000.6736 -20.3698 -19.5677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE 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 LDB: ============= START OF LOAD BALANCING ============== 98.7171 LDB: ============== END OF LOAD BALANCING =============== 98.7172 LDB: =============== DONE WITH MIGRATION ================ 98.7182 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.0642 LDB: Largest compute 2942 load 0.038586 is 13.0% of average load 0.296299 LDB: Average compute 0.010196 is 3.4% of average load 0.296299 LDB: TIME 99.0673 LOAD: AVG 0.296299 MAX 0.330257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3749.12 MB LDB: TIME 99.0697 LOAD: AVG 0.296299 MAX 0.330257 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3749.12 MB LDB: TIME 99.0757 LOAD: AVG 0.296299 MAX 0.312528 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3749.12 MB LDB: ============== END OF LOAD BALANCING =============== 99.0784 LDB: =============== DONE WITH MIGRATION ================ 99.0803 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 460.675 -224.924 -536.574 -224.924 -1.82178 -111.7 -536.574 -111.7 238.07 GPRESSURE: 11500 231.996 45.7671 -619.408 -181.624 365.745 -58.0028 -300.618 36.4209 194.489 PRESSAVG: 11500 36.4533 -5.92408 21.2729 -5.92408 -0.246354 20.0741 21.2729 20.0741 23.6989 GPRESSAVG: 11500 34.933 -4.70134 20.5464 -6.24472 0.184869 20.1456 20.9916 20.8303 24.6537 TIMING: 11500 CPU: 98.6256, 0.0087213/step Wall: 98.6256, 0.0087213/step, 0.214399 hours remaining, 3749.125000 MB of memory in use. ENERGY: 11500 1857.9497 10343.2045 6941.4893 82.0469 -67994.7467 -470.3017 0.0000 0.0000 21957.1071 -27283.2509 310.2870 -49240.3581 -27019.4156 308.7743 232.3079 264.0766 311312.5279 19.9686 19.9239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 -415.901 -196.566 88.2019 -196.566 -222.659 -38.7449 88.2019 -38.7449 -1517.44 GPRESSURE: 12000 -269.495 -282.629 80.5889 -125.771 -241.197 -4.7464 -97.7613 93.4385 -1488.5 PRESSAVG: 12000 -64.4463 61.091 13.9592 61.091 -4.49745 17.9655 13.9592 17.9655 1.63619 GPRESSAVG: 12000 -65.2905 60.5042 12.8062 61.2634 -5.42483 16.5834 15.1619 18.4863 1.80843 TIMING: 12000 CPU: 102.867, 0.00848316/step Wall: 102.867, 0.00848316/step, 0.207366 hours remaining, 3755.125000 MB of memory in use. ENERGY: 12000 1891.0952 10328.4703 6907.9736 84.9909 -67675.9658 -829.7397 0.0000 0.0000 21798.4842 -27494.6914 308.0454 -49293.1755 -27302.9258 308.0862 -718.6680 -666.3962 313144.2840 -22.4359 -22.9690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 472.98 -112.071 135.858 -112.071 285.606 41.1133 135.858 41.1133 305.639 GPRESSURE: 12500 432.721 -0.00192755 144.263 8.91376 282.838 96.4876 48.5775 -106.805 398.227 PRESSAVG: 12500 -41.0714 23.7272 -7.89718 23.7272 -5.9733 -11.0353 -7.89718 -11.0353 -6.88754 GPRESSAVG: 12500 -39.2947 22.9831 -9.5825 22.2572 -7.51243 -12.3019 -8.74764 -11.6295 -5.92832 TIMING: 12500 CPU: 107.106, 0.00847857/step Wall: 107.106, 0.00847857/step, 0.206076 hours remaining, 3755.125000 MB of memory in use. ENERGY: 12500 1867.6390 10342.5538 6865.9526 85.8992 -68110.2865 -425.9206 0.0000 0.0000 21785.1698 -27588.9928 307.8572 -49374.1626 -27532.7176 309.7694 354.7418 371.2622 310756.0643 -17.9774 -17.5785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.285 LDB: ============== END OF LOAD BALANCING =============== 112.285 LDB: =============== DONE WITH MIGRATION ================ 112.286 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.622 LDB: Largest compute 2942 load 0.038046 is 12.8% of average load 0.296850 LDB: Average compute 0.010190 is 3.4% of average load 0.296850 LDB: TIME 112.624 LOAD: AVG 0.29685 MAX 0.322801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3755.12 MB LDB: TIME 112.627 LOAD: AVG 0.29685 MAX 0.322801 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3755.12 MB LDB: TIME 112.631 LOAD: AVG 0.29685 MAX 0.313085 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3755.12 MB LDB: ============== END OF LOAD BALANCING =============== 112.634 LDB: =============== DONE WITH MIGRATION ================ 112.636 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -362.055 -44.3577 -191.116 -44.3577 -745.374 -446.763 -191.116 -446.763 -724.471 GPRESSURE: 13000 -361.859 -149.654 -228.369 308.193 -644.732 -533.185 -384.811 -303.899 -704.958 PRESSAVG: 13000 -12.1001 -28.8744 -22.7707 -28.8744 9.71384 21.5945 -22.7707 21.5945 -3.16303 GPRESSAVG: 13000 -10.2887 -29.9199 -23.0387 -27.9655 6.9582 19.1013 -24.5235 20.3235 -0.395276 TIMING: 13000 CPU: 111.34, 0.00846643/step Wall: 111.34, 0.00846643/step, 0.204605 hours remaining, 3755.125000 MB of memory in use. ENERGY: 13000 1831.1302 10309.3196 6898.0622 88.6772 -67601.9129 -781.0056 0.0000 0.0000 21930.7559 -27324.9734 309.9146 -49255.7293 -27039.5705 308.7021 -610.6334 -570.5164 311084.7860 -1.8498 -1.2419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 30.436 -287.028 -104.571 -287.028 -181.106 -289.893 -104.571 -289.893 389.67 GPRESSURE: 13500 -127.236 -124.767 -74.6595 -358.295 38.0436 -227.226 -82.8401 -185.414 459.743 PRESSAVG: 13500 23.588 -69.8747 -52.6823 -69.8747 -16.5992 -19.6443 -52.6823 -19.6443 -7.01821 GPRESSAVG: 13500 23.0175 -68.1609 -52.2883 -72.3339 -15.6133 -21.4357 -53.6273 -18.3598 -8.42009 TIMING: 13500 CPU: 115.542, 0.00840548/step Wall: 115.542, 0.00840548/step, 0.201965 hours remaining, 3755.125000 MB of memory in use. ENERGY: 13500 1912.4753 10350.8142 6910.9851 79.0433 -67820.9775 -556.0501 0.0000 0.0000 21889.7957 -27233.9140 309.3358 -49123.7097 -27123.1502 310.5878 79.6669 123.5168 311791.7583 -0.0098 -0.3386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 260.32 -89.2065 -316.261 -89.2065 943.426 15.9757 -316.261 15.9757 491.656 GPRESSURE: 14000 219.352 -176.849 -98.6339 192.774 827.449 136.402 -251.826 22.57 711.863 PRESSAVG: 14000 -31.5362 -17.0944 -5.72964 -17.0944 -16.8512 7.62877 -5.72964 7.62877 -7.25446 GPRESSAVG: 14000 -29.8235 -16.2671 -4.11481 -15.1764 -18.5735 6.72658 -3.55806 8.8905 -8.01318 TIMING: 14000 CPU: 119.851, 0.00861698/step Wall: 119.851, 0.00861698/step, 0.20585 hours remaining, 3755.125000 MB of memory in use. ENERGY: 14000 1839.7206 10309.2066 6902.6468 77.8101 -67616.1354 -578.9630 0.0000 0.0000 21867.3089 -27198.4054 309.0180 -49065.7143 -27065.5078 309.8222 565.1342 586.2215 310909.5925 -18.5473 -18.8034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 -23.4483 -210.071 124.062 -210.071 13.8982 -405.875 124.062 -405.875 -416.636 GPRESSURE: 14500 43.2166 -108.262 51.2179 -230.565 -27.7718 -504.314 205.541 -371.263 -339.029 PRESSAVG: 14500 29.5325 -44.0126 -37.4683 -44.0126 82.8855 23.3017 -37.4683 23.3017 8.54505 GPRESSAVG: 14500 30.5758 -43.1234 -38.0144 -45.0077 83.5073 22.2115 -40.7022 23.5419 7.51435 TIMING: 14500 CPU: 124.072, 0.00844152/step Wall: 124.072, 0.00844152/step, 0.200486 hours remaining, 3755.125000 MB of memory in use. ENERGY: 14500 1884.6394 10215.8480 6901.3317 97.4698 -67745.1700 -599.6823 0.0000 0.0000 21799.7387 -27445.8247 308.0631 -49245.5634 -27381.1882 311.2019 -142.0620 -107.8614 311230.1543 40.3210 40.5325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 125.894 LDB: ============== END OF LOAD BALANCING =============== 125.894 LDB: =============== DONE WITH MIGRATION ================ 125.895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.233 LDB: Largest compute 131 load 0.038992 is 13.1% of average load 0.297016 LDB: Average compute 0.010210 is 3.4% of average load 0.297016 LDB: TIME 126.236 LOAD: AVG 0.297016 MAX 0.328825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3755.12 MB LDB: TIME 126.238 LOAD: AVG 0.297016 MAX 0.328825 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3755.12 MB LDB: TIME 126.242 LOAD: AVG 0.297016 MAX 0.313303 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3755.12 MB LDB: ============== END OF LOAD BALANCING =============== 126.245 LDB: =============== DONE WITH MIGRATION ================ 126.247 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 15000 TO 310 KELVIN. PRESSURE: 15000 263.12 -212.068 370.292 -212.068 -191.914 83.8569 370.292 83.8569 192.07 GPRESSURE: 15000 344.013 -306.982 415.327 -246.358 -295.775 -74.6101 235.447 141.034 252.633 PRESSAVG: 15000 114.535 -111.682 -3.93514 -111.682 42.9413 -70.9965 -3.93514 -70.9965 12.4946 GPRESSAVG: 15000 114.654 -109.948 -3.46897 -112.687 43.2369 -71.2662 -3.85683 -68.9441 13.677 TIMING: 15000 CPU: 128.394, 0.00864412/step Wall: 128.394, 0.00864412/step, 0.204097 hours remaining, 3755.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1842.6524 10403.3100 6913.2426 82.5780 -67559.2068 -737.0458 0.0000 0.0000 21856.4846 -27197.9851 308.8650 -49054.4697 -27033.1617 310.5494 87.7589 100.2905 310258.6944 56.6570 57.1893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -82.3627 150.834 52.9327 150.834 42.52 -224.16 52.9327 -224.16 818.583 GPRESSURE: 15500 -191.962 263.827 -79.3399 -34.9794 177.97 -248.578 -48.1406 -358.78 863.824 PRESSAVG: 15500 23.1213 -54.1218 26.734 -54.1218 63.9727 -70.3212 26.734 -70.3212 26.1621 GPRESSAVG: 15500 20.5132 -52.3987 25.5882 -55.2648 68.2468 -70.3556 30.2869 -70.1365 26.1949 TIMING: 15500 CPU: 132.638, 0.00848891/step Wall: 132.638, 0.00848891/step, 0.199253 hours remaining, 3755.125000 MB of memory in use. ENERGY: 15500 1865.0817 10379.8825 6936.0834 71.7007 -67778.4557 -629.6602 0.0000 0.0000 22017.7819 -27137.5857 311.1444 -49155.3676 -26933.5540 310.2940 259.5802 283.2774 310584.5721 37.7521 38.3183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 -579.122 -364.901 -5.19384 -364.901 -199.539 -47.5194 -5.19384 -47.5194 471.421 GPRESSURE: 16000 -440.625 -377.351 81.4007 -362.297 -182.296 -111.347 -144.965 -90.0332 352.987 PRESSAVG: 16000 -15.0674 -62.3908 48.511 -62.3908 47.4091 -1.67797 48.511 -1.67797 10.6262 GPRESSAVG: 16000 -12.6011 -63.1804 49.5705 -61.7624 45.6021 0.0621822 47.8466 -1.91394 11.3854 TIMING: 16000 CPU: 136.903, 0.00853026/step Wall: 136.903, 0.00853026/step, 0.199039 hours remaining, 3761.125000 MB of memory in use. ENERGY: 16000 1856.7624 10475.5958 6894.7203 80.3554 -67812.1010 -699.3765 0.0000 0.0000 21915.5170 -27288.5266 309.6992 -49204.0436 -27141.2050 310.2741 -102.4136 -89.9780 309573.4538 14.3226 14.7955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.584 LDB: ============== END OF LOAD BALANCING =============== 139.585 LDB: =============== DONE WITH MIGRATION ================ 139.586 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 139.929 LDB: Largest compute 798 load 0.038557 is 13.0% of average load 0.297230 LDB: Average compute 0.010252 is 3.4% of average load 0.297230 LDB: TIME 139.932 LOAD: AVG 0.29723 MAX 0.335958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3761.12 MB LDB: TIME 139.934 LOAD: AVG 0.29723 MAX 0.335958 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3761.12 MB LDB: TIME 139.939 LOAD: AVG 0.29723 MAX 0.313388 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3761.12 MB LDB: ============== END OF LOAD BALANCING =============== 139.941 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 139.944 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 325.875 -160.562 479.102 -160.562 -28.7289 166.674 479.102 166.674 -142.515 GPRESSURE: 16500 437.348 -220.798 526.001 -63.0276 -140.799 231.197 385.246 109.218 2.48283 PRESSAVG: 16500 32.9722 -8.73958 1.59264 -8.73958 -6.74204 -16.565 1.59264 -16.565 15.9898 GPRESSAVG: 16500 33.5271 -7.82457 3.60208 -9.05255 -5.50983 -17.645 1.60269 -16.1939 16.441 TIMING: 16500 CPU: 141.232, 0.00865773/step Wall: 141.232, 0.00865773/step, 0.200811 hours remaining, 3761.125000 MB of memory in use. ENERGY: 16500 1822.0077 10310.3114 6925.5746 70.4050 -67818.8682 -587.4391 0.0000 0.0000 21964.3044 -27313.7042 310.3887 -49278.0086 -27125.3553 310.4617 51.5439 99.6772 311071.4914 14.0733 14.8194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 32.974 174.523 -56.9527 174.523 231.397 -94.3763 -56.9527 -94.3763 -144.112 GPRESSURE: 17000 25.5823 175.053 -75.8033 351.511 162.086 -46.3363 43.1539 13.6132 40.5814 PRESSAVG: 17000 41.1608 5.10739 -6.11234 5.10739 -70.3938 17.7952 -6.11234 17.7952 19.5207 GPRESSAVG: 17000 40.4594 4.46591 -7.1221 4.33263 -70.1134 18.0647 -6.20174 18.0149 22.6597 TIMING: 17000 CPU: 145.451, 0.00843793/step Wall: 145.451, 0.00843793/step, 0.194541 hours remaining, 3761.125000 MB of memory in use. ENERGY: 17000 1874.1338 10546.2981 6858.8101 89.6363 -67827.8429 -647.8037 0.0000 0.0000 22043.8845 -27062.8838 311.5133 -49106.7683 -26846.5610 309.8718 40.0864 76.0832 310453.0699 -3.2374 -2.3314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 -261.949 -82.9152 197.642 -82.9152 -100.124 175.511 197.642 175.511 -18.8614 GPRESSURE: 17500 -105.4 76.5809 305.908 -83.4008 52.3566 224.578 333.552 135.263 -270.197 PRESSAVG: 17500 16.8036 -40.7375 0.299175 -40.7375 21.2466 -19.2681 0.299175 -19.2681 17.3105 GPRESSAVG: 17500 17.383 -43.0273 -0.752919 -41.4177 20.6905 -20.1113 0.34249 -17.8672 18.4999 TIMING: 17500 CPU: 149.726, 0.00854954/step Wall: 149.726, 0.00854954/step, 0.195927 hours remaining, 3761.125000 MB of memory in use. ENERGY: 17500 1850.5624 10329.7017 6841.0912 74.2342 -67533.5279 -737.4585 0.0000 0.0000 22032.6385 -27142.7584 311.3543 -49175.3969 -27035.9598 311.0933 -126.9778 -107.7470 311343.4594 18.4536 18.8578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 153.259 LDB: ============== END OF LOAD BALANCING =============== 153.259 LDB: =============== DONE WITH MIGRATION ================ 153.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 153.599 LDB: Largest compute 131 load 0.039699 is 13.4% of average load 0.296848 LDB: Average compute 0.010214 is 3.4% of average load 0.296848 LDB: TIME 153.602 LOAD: AVG 0.296848 MAX 0.323099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3761.12 MB LDB: TIME 153.604 LOAD: AVG 0.296848 MAX 0.323099 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3761.12 MB LDB: TIME 153.607 LOAD: AVG 0.296848 MAX 0.313036 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3761.12 MB LDB: ============== END OF LOAD BALANCING =============== 153.609 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 153.612 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 275.367 -456.046 397.768 -456.046 -584.573 305.596 397.768 305.596 -19.2782 GPRESSURE: 18000 407.769 -371.546 485.702 -565.344 -576.509 324.507 209.301 264.183 -128 PRESSAVG: 18000 37.6732 -50.6304 -6.37628 -50.6304 68.7161 13.6508 -6.37628 13.6508 17.7755 GPRESSAVG: 18000 37.9437 -51.8609 -6.57018 -51.6573 67.5682 14.4394 -4.57801 13.9934 16.3761 TIMING: 18000 CPU: 154.026, 0.00859965/step Wall: 154.026, 0.00859965/step, 0.195881 hours remaining, 3767.125000 MB of memory in use. ENERGY: 18000 1866.0513 10257.2470 6874.7189 73.3238 -67657.4681 -900.4941 0.0000 0.0000 22033.2162 -27453.4050 311.3625 -49486.6213 -27205.0085 310.1905 -109.4946 -98.9134 309832.3768 41.3883 40.6293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -526.025 -299.089 -280.718 -299.089 36.9199 -239.988 -280.718 -239.988 -212.589 GPRESSURE: 18500 -505.239 -266.848 -153.376 -276.302 31.3942 -318.759 -160.758 -122.876 -169.22 PRESSAVG: 18500 142.918 -43.8519 16.2844 -43.8519 -66.7528 -86.9134 16.2844 -86.9134 15.2507 GPRESSAVG: 18500 142.398 -41.9581 17.8325 -46.208 -64.4988 -87.1866 14.8021 -83.7764 15.9047 TIMING: 18500 CPU: 158.287, 0.00852156/step Wall: 158.287, 0.00852156/step, 0.192919 hours remaining, 3773.125000 MB of memory in use. ENERGY: 18500 1845.5262 10366.8731 6843.1658 87.7140 -67648.2353 -757.1382 0.0000 0.0000 21852.0724 -27410.0221 308.8027 -49262.0944 -27193.6759 308.6731 -233.8979 -214.3548 311688.5803 30.4720 31.2679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 154.102 -505.313 190.883 -505.313 -175.707 -153.626 190.883 -153.626 540.092 GPRESSURE: 19000 107.209 -391.554 198.66 -417.202 -62.4403 -31.5484 152.758 -171.449 600.421 PRESSAVG: 19000 -42.727 17.1117 -0.839988 17.1117 0.612977 -72.2862 -0.839987 -72.2862 -3.93391 GPRESSAVG: 19000 -42.6245 16.0839 0.0505933 17.6567 0.822824 -72.3255 -0.474882 -74.9832 -1.68695 TIMING: 19000 CPU: 162.507, 0.00844072/step Wall: 162.507, 0.00844072/step, 0.189916 hours remaining, 3773.125000 MB of memory in use. ENERGY: 19000 1889.1660 10275.3854 6882.0779 74.2642 -67984.5374 -542.2657 0.0000 0.0000 21897.0067 -27508.9029 309.4377 -49405.9096 -27275.8822 308.7135 172.8292 215.0634 310409.1315 -15.3493 -14.4962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 166.852 LDB: ============== END OF LOAD BALANCING =============== 166.852 LDB: =============== DONE WITH MIGRATION ================ 166.853 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 167.191 LDB: Largest compute 131 load 0.040336 is 13.6% of average load 0.296319 LDB: Average compute 0.010198 is 3.4% of average load 0.296319 LDB: TIME 167.194 LOAD: AVG 0.296319 MAX 0.323671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3773.12 MB LDB: TIME 167.196 LOAD: AVG 0.296319 MAX 0.323671 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: TIME 167.201 LOAD: AVG 0.296319 MAX 0.312523 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: ============== END OF LOAD BALANCING =============== 167.203 LDB: =============== DONE WITH MIGRATION ================ 167.206 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 504.294 275.247 211.386 275.247 -143.468 -58.8236 211.386 -58.8236 -302.172 GPRESSURE: 19500 518.415 374.702 254.46 366.988 -49.9275 -58.2801 86.7477 -192.538 -317.668 PRESSAVG: 19500 14.0316 -10.56 56.5165 -10.56 -10.019 9.93049 56.5165 9.93049 -7.87053 GPRESSAVG: 19500 12.3306 -10.6865 54.994 -11.6297 -10.3482 10.1788 55.8816 7.75302 -7.50444 TIMING: 19500 CPU: 166.908, 0.00880142/step Wall: 166.908, 0.00880142/step, 0.19681 hours remaining, 3773.125000 MB of memory in use. ENERGY: 19500 1894.3779 10444.4109 6884.9955 94.6586 -67813.4289 -600.7071 0.0000 0.0000 21826.2694 -27269.4237 308.4380 -49095.6931 -27092.7746 310.6345 19.5514 50.2731 311173.8891 -1.2860 -1.8407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 -480.173 -358.378 -323.081 -358.378 -180.603 88.2703 -323.081 88.2703 -283.277 GPRESSURE: 20000 -404.667 -194.531 -325.64 -462.332 -274.632 108.331 -364.251 26.313 -263.65 PRESSAVG: 20000 -53.7149 -80.3807 44.9381 -80.3807 -150.33 -23.2935 44.9381 -23.2935 10.0702 GPRESSAVG: 20000 -53.1383 -79.4082 44.8827 -79.3396 -151.131 -22.6972 45.7089 -26.6855 9.51489 TIMING: 20000 CPU: 171.138, 0.0084613/step Wall: 171.138, 0.0084613/step, 0.188029 hours remaining, 3773.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1840.1813 10431.2825 6808.3347 93.7065 -67760.3509 -667.8284 0.0000 0.0000 21858.4041 -27396.2702 308.8921 -49254.6743 -27291.0143 310.6624 -314.6843 -314.3164 312299.7912 -64.6583 -64.9182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -253.153 -656.243 435.033 -656.243 -353.628 -151.368 435.033 -151.368 -616.905 GPRESSURE: 20500 -264.494 -522.912 478.522 -465.911 -286.19 -173.008 666.563 -50.6039 -543.557 PRESSAVG: 20500 -82.212 -29.4526 74.683 -29.4526 -150.92 -0.879904 74.683 -0.879904 -23.5764 GPRESSAVG: 20500 -83.2513 -28.5006 72.6035 -29.4976 -148.194 -0.587662 76.8134 -2.05255 -23.2622 TIMING: 20500 CPU: 175.504, 0.00873117/step Wall: 175.504, 0.00873117/step, 0.192813 hours remaining, 3773.125000 MB of memory in use. ENERGY: 20500 1857.6932 10448.2502 6823.8934 79.3708 -67515.2080 -834.4370 0.0000 0.0000 21967.9164 -27172.5209 310.4397 -49140.4373 -26958.2345 309.8888 -407.8955 -364.7472 312648.8703 -85.5696 -84.9025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 180.702 LDB: ============== END OF LOAD BALANCING =============== 180.702 LDB: =============== DONE WITH MIGRATION ================ 180.703 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 181.042 LDB: Largest compute 97 load 0.038573 is 13.0% of average load 0.297105 LDB: Average compute 0.010208 is 3.4% of average load 0.297105 LDB: TIME 181.046 LOAD: AVG 0.297105 MAX 0.328166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3773.12 MB LDB: TIME 181.047 LOAD: AVG 0.297105 MAX 0.328166 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: TIME 181.052 LOAD: AVG 0.297105 MAX 0.313406 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: ============== END OF LOAD BALANCING =============== 181.054 LDB: =============== DONE WITH MIGRATION ================ 181.056 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 -86.5079 45.2232 190.19 45.2232 -89.2037 52.5544 190.19 52.5544 274.622 GPRESSURE: 21000 -49.9018 66.8033 242.472 38.8348 -106.811 75.4229 34.8054 242.579 346.272 PRESSAVG: 21000 30.4429 -2.31802 111.601 -2.31802 -46.8971 -28.8004 111.601 -28.8004 -0.0342296 GPRESSAVG: 21000 30.6059 -1.88488 110.847 0.116796 -45.8888 -30.5393 110.085 -27.3703 0.236361 TIMING: 21000 CPU: 179.759, 0.00851097/step Wall: 179.759, 0.00851097/step, 0.186768 hours remaining, 3773.125000 MB of memory in use. ENERGY: 21000 1898.2967 10354.5626 6877.1884 88.1550 -67667.2392 -650.7348 0.0000 0.0000 22048.3129 -27051.4585 311.5758 -49099.7714 -26806.7360 309.9526 32.9700 63.1865 310809.9465 -5.4961 -5.0155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 -240.944 62.6732 223.87 62.6732 -238.033 12.6637 223.87 12.6637 -207.435 GPRESSURE: 21500 -324.702 174.908 214.687 12.8523 -228.63 -26.0363 44.2728 -7.04149 -110.318 PRESSAVG: 21500 16.2706 -48.2308 107.858 -48.2308 -29.2453 -10.4035 107.858 -10.4035 -6.77276 GPRESSAVG: 21500 15.5143 -47.3086 106.772 -46.9698 -29.4688 -13.9275 107.57 -9.02111 -5.64503 TIMING: 21500 CPU: 183.966, 0.00841253/step Wall: 183.966, 0.00841253/step, 0.18344 hours remaining, 3773.125000 MB of memory in use. ENERGY: 21500 1851.4028 10270.8686 6853.5715 85.2397 -67727.4261 -638.9655 0.0000 0.0000 22010.5324 -27294.7766 311.0419 -49305.3089 -27164.6490 311.0888 -228.8041 -221.2162 311613.2857 -6.5825 -6.5332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 -198.525 31.9087 -37.3172 31.9087 105.981 -16.9251 -37.3172 -16.9251 -500.759 GPRESSURE: 22000 -259.551 -1.92513 -158.941 8.49523 133.073 39.0696 -1.65101 -146.535 -461.685 PRESSAVG: 22000 2.14101 -20.1022 114.741 -20.1022 -103.907 21.2231 114.741 21.2231 15.9664 GPRESSAVG: 22000 2.31254 -20.0411 113.934 -21.5184 -104.428 21.1494 115.017 23.2387 16.2001 TIMING: 22000 CPU: 188.205, 0.00847883/step Wall: 188.205, 0.00847883/step, 0.183708 hours remaining, 3773.125000 MB of memory in use. ENERGY: 22000 1853.4941 10330.0332 6851.9901 87.6262 -67854.0426 -550.5771 0.0000 0.0000 21986.9802 -27294.4959 310.7091 -49281.4761 -27179.5418 310.8157 -197.7676 -196.0543 310059.3539 -28.5998 -28.6386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 -345.511 56.2456 38.3182 56.2456 -110.171 16.1755 38.3182 16.1755 1.87914 GPRESSURE: 22500 -160.063 -69.8438 99.8738 142.919 -171.315 88.1996 -155.504 -82.7363 -23.9804 PRESSAVG: 22500 72.0256 5.56579 88.7275 5.56579 8.95222 50.3734 88.7275 50.3734 -2.23764 GPRESSAVG: 22500 74.4786 4.27228 86.7863 7.41532 9.26501 48.916 88.9555 49.1885 -1.67895 TIMING: 22500 CPU: 192.438, 0.00846606/step Wall: 192.438, 0.00846606/step, 0.182255 hours remaining, 3773.125000 MB of memory in use. ENERGY: 22500 1906.3673 10453.8150 6928.1738 83.4554 -68232.7963 -467.2262 0.0000 0.0000 21848.6988 -27479.5123 308.7550 -49328.2111 -27361.2490 309.8965 -151.2677 -118.4526 309759.4522 26.2467 27.3549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 194.263 LDB: ============== END OF LOAD BALANCING =============== 194.263 LDB: =============== DONE WITH MIGRATION ================ 194.264 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.601 LDB: Largest compute 2866 load 0.038180 is 12.8% of average load 0.297636 LDB: Average compute 0.010248 is 3.4% of average load 0.297636 LDB: TIME 194.604 LOAD: AVG 0.297636 MAX 0.325801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3773.12 MB LDB: TIME 194.606 LOAD: AVG 0.297636 MAX 0.325801 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: TIME 194.61 LOAD: AVG 0.297636 MAX 0.3139 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3773.12 MB LDB: ============== END OF LOAD BALANCING =============== 194.612 LDB: =============== DONE WITH MIGRATION ================ 194.614 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 23000 TO 310 KELVIN. PRESSURE: 23000 15.6312 -391.278 -25.1496 -391.278 143.587 115.431 -25.1496 115.431 -833.498 GPRESSURE: 23000 -192.647 -168.787 -9.41864 -353.54 206.611 143.715 131.592 103.04 -724.443 PRESSAVG: 23000 12.1425 -20.1271 75.0533 -20.1271 1.1158 -9.75365 75.0533 -9.75365 6.5107 GPRESSAVG: 23000 10.885 -19.6283 73.2459 -18.816 -0.587541 -12.2657 72.9287 -10.884 9.04515 TIMING: 23000 CPU: 196.685, 0.00849393/step Wall: 196.685, 0.00849393/step, 0.181676 hours remaining, 3773.125000 MB of memory in use. ENERGY: 23000 1902.7223 10371.2930 6900.5100 89.5251 -68039.6532 -660.5359 0.0000 0.0000 21765.9276 -27670.2111 307.5853 -49436.1387 -27699.1662 310.2195 -224.7601 -236.8265 309579.0832 6.5897 6.4476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE 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 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 598.774 204.541 671.8 204.541 -456.026 -105.494 671.8 -105.494 -312.937 GPRESSURE: 23500 500.481 305.678 724.107 47.7571 -377.168 -149.588 586.537 -230.102 -291.247 PRESSAVG: 23500 47.9825 30.5859 1.81023 30.5859 -56.0786 -23.3459 1.81023 -23.3459 25.3376 GPRESSAVG: 23500 47.6573 29.6559 3.84875 29.9257 -54.1417 -23.5559 2.6151 -25.613 25.4609 TIMING: 23500 CPU: 200.979, 0.00858756/step Wall: 200.979, 0.00858756/step, 0.182486 hours remaining, 3773.125000 MB of memory in use. ENERGY: 23500 1850.3822 10275.0520 6889.9224 86.0707 -67454.9094 -861.6173 0.0000 0.0000 21982.9430 -27232.1563 310.6521 -49215.0993 -27036.9176 310.3317 -56.7294 -55.9782 309454.4924 5.7472 6.3255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 -244.632 253.052 96.8721 253.052 262.282 319.577 96.8721 319.577 888.734 GPRESSURE: 24000 -82.0668 240.119 113.669 215.613 344.158 301.958 135.276 354.561 730.013 PRESSAVG: 24000 0.643648 -5.97092 53.0786 -5.97092 -88.563 -10.9836 53.0786 -10.9836 -1.28759 GPRESSAVG: 24000 1.19881 -5.36614 54.1059 -3.73959 -87.7143 -9.047 53.0554 -10.9988 -2.61493 TIMING: 24000 CPU: 205.254, 0.00854962/step Wall: 205.254, 0.00854962/step, 0.180492 hours remaining, 3773.125000 MB of memory in use. ENERGY: 24000 1844.1878 10262.1161 6860.2176 79.1738 -67798.2612 -562.6669 0.0000 0.0000 21964.1475 -27351.0854 310.3865 -49315.2328 -27226.7337 311.3670 302.1281 330.7014 310192.2525 -29.7357 -29.7101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 207.919 LDB: ============== END OF LOAD BALANCING =============== 207.919 LDB: =============== DONE WITH MIGRATION ================ 207.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 208.256 LDB: Largest compute 754 load 0.036881 is 12.4% of average load 0.297055 LDB: Average compute 0.010210 is 3.4% of average load 0.297055 LDB: TIME 208.259 LOAD: AVG 0.297055 MAX 0.32574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3773.12 MB LDB: TIME 208.261 LOAD: AVG 0.297055 MAX 0.32574 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3773.12 MB LDB: TIME 208.265 LOAD: AVG 0.297055 MAX 0.313364 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3773.12 MB LDB: ============== END OF LOAD BALANCING =============== 208.267 LDB: =============== DONE WITH MIGRATION ================ 208.27 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 114.344 -109.475 -28.4858 -109.475 355.189 247.402 -28.4858 247.402 287.301 GPRESSURE: 24500 151.083 -168.235 -77.1711 10.7596 389.501 199.911 123.302 64.3818 271.732 PRESSAVG: 24500 -70.2883 26.9601 49.4737 26.9601 -137.816 19.7131 49.4737 19.7131 -20.0034 GPRESSAVG: 24500 -71.6769 25.324 47.5694 27.6123 -135.57 19.6906 48.7448 19.6416 -20.5618 TIMING: 24500 CPU: 209.754, 0.00900086/step Wall: 209.754, 0.00900086/step, 0.188768 hours remaining, 3773.125000 MB of memory in use. ENERGY: 24500 1905.4756 10321.5200 6791.7855 89.7925 -67696.2535 -594.0880 0.0000 0.0000 22127.7499 -27054.0178 312.6984 -49181.7677 -26784.2789 309.5472 252.2779 270.7720 310920.5815 -76.0359 -75.9361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 439.076 41.5214 -128.666 41.5214 181.973 21.0479 -128.666 21.0479 73.6423 GPRESSURE: 25000 362.121 -29.3418 7.6209 -145.804 183.186 -94.575 -81.1351 70.459 173.267 PRESSAVG: 25000 -43.9527 62.5669 16.9472 62.5669 -89.3267 41.4649 16.9472 41.4649 -0.958618 GPRESSAVG: 25000 -44.8778 64.4454 17.8605 62.0165 -87.8006 41.1569 18.1779 40.7711 -0.655614 TIMING: 25000 CPU: 214.019, 0.00852963/step Wall: 214.019, 0.00852963/step, 0.177701 hours remaining, 3773.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 1931.9954 10368.6490 6888.4492 87.7922 -67807.4369 -582.8505 0.0000 0.0000 22070.5017 -27042.8999 311.8894 -49113.4016 -26835.2471 310.9901 231.5636 239.5246 310708.6052 -44.7460 -44.4447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 158.932 -189.035 -234.782 -189.035 323.177 73.8787 -234.782 73.8787 166.385 GPRESSURE: 25500 191.958 -223.437 -16.39 160.677 277.453 132.632 -173.863 -72.3812 218.725 PRESSAVG: 25500 31.1483 1.10153 61.2136 1.10153 -77.0591 9.60412 61.2136 9.60412 -10.3094 GPRESSAVG: 25500 31.0223 1.29739 60.5296 3.50433 -78.3116 7.82417 61.1528 8.40906 -10.5052 TIMING: 25500 CPU: 218.253, 0.00846895/step Wall: 218.253, 0.00846894/step, 0.17526 hours remaining, 3779.125000 MB of memory in use. ENERGY: 25500 1836.9744 10449.7504 6897.1098 81.6599 -67848.5221 -502.5484 0.0000 0.0000 21890.5087 -27195.0673 309.3458 -49085.5760 -27120.3624 312.2415 216.1648 229.3787 311364.9739 -18.7401 -19.2648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 221.757 LDB: ============== END OF LOAD BALANCING =============== 221.758 LDB: =============== DONE WITH MIGRATION ================ 221.759 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 222.099 LDB: Largest compute 2939 load 0.040779 is 13.8% of average load 0.296360 LDB: Average compute 0.010224 is 3.4% of average load 0.296360 LDB: TIME 222.102 LOAD: AVG 0.29636 MAX 0.329494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3779.12 MB LDB: TIME 222.104 LOAD: AVG 0.29636 MAX 0.329494 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3779.12 MB LDB: TIME 222.108 LOAD: AVG 0.29636 MAX 0.312628 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3779.12 MB LDB: ============== END OF LOAD BALANCING =============== 222.111 LDB: =============== DONE WITH MIGRATION ================ 222.114 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 -310.319 306.45 215.374 306.45 507.676 -162.37 215.374 -162.37 546.94 GPRESSURE: 26000 -131.248 360.746 57.1904 132.44 456.309 40.0509 471.353 -40.3456 512.577 PRESSAVG: 26000 -55.289 16.972 93.2123 16.972 -75.8215 23.3364 93.2123 23.3364 -1.61153 GPRESSAVG: 26000 -54.6427 18.0719 91.6027 15.9842 -76.5408 24.6577 92.021 22.9631 -1.54 TIMING: 26000 CPU: 222.552, 0.00859783/step Wall: 222.552, 0.00859783/step, 0.176733 hours remaining, 3779.125000 MB of memory in use. ENERGY: 26000 1856.1603 10396.3475 6868.3986 83.5441 -67729.2159 -547.4402 0.0000 0.0000 22007.5026 -27064.7028 310.9991 -49072.2055 -26792.9474 309.3689 248.0991 279.2124 310645.8905 -44.2407 -44.2412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 435.623 458.057 400.599 458.057 -35.4772 -208.526 400.599 -208.526 487.073 GPRESSURE: 26500 391.206 257.756 433.088 298.016 -10.5455 -114.947 200.524 -120.596 577.131 PRESSAVG: 26500 -108.808 24.4129 72.5002 24.4129 -56.8758 28.4274 72.5002 28.4274 -8.06969 GPRESSAVG: 26500 -106.883 23.0826 71.7874 22.6936 -57.0398 27.4185 72.3397 29.4418 -7.82123 TIMING: 26500 CPU: 226.794, 0.00848388/step Wall: 226.794, 0.00848388/step, 0.173213 hours remaining, 3785.125000 MB of memory in use. ENERGY: 26500 1904.7295 10213.3100 6876.1083 85.9508 -67833.7484 -528.6980 0.0000 0.0000 21846.5730 -27435.7748 308.7250 -49282.3478 -27239.7808 310.5651 295.7394 319.2638 311260.6949 -57.9177 -57.2481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 -221.445 -170.056 231.181 -170.056 165.228 232.747 231.181 232.747 198.989 GPRESSURE: 27000 24.3417 -210.122 147.649 -132.892 -36.1707 282.851 162.282 11.9413 239.872 PRESSAVG: 27000 -90.585 0.913384 71.7422 0.913384 -130.076 59.0902 71.7422 59.0902 9.18686 GPRESSAVG: 27000 -89.9257 2.07752 71.5298 -0.896769 -130.896 59.1104 69.8667 60.2281 7.75806 TIMING: 27000 CPU: 231.14, 0.00869165/step Wall: 231.14, 0.00869165/step, 0.176247 hours remaining, 3785.125000 MB of memory in use. ENERGY: 27000 1858.6324 10296.1822 6861.4716 78.6938 -67866.6921 -480.5075 0.0000 0.0000 21981.0809 -27271.1387 310.6258 -49252.2196 -27038.7711 308.6386 47.5906 76.0142 311707.5403 -70.4914 -71.0213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 235.517 LDB: ============== END OF LOAD BALANCING =============== 235.517 LDB: =============== DONE WITH MIGRATION ================ 235.518 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 235.862 LDB: Largest compute 798 load 0.039205 is 13.2% of average load 0.297228 LDB: Average compute 0.010222 is 3.4% of average load 0.297228 LDB: TIME 235.864 LOAD: AVG 0.297228 MAX 0.336217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 235.867 LOAD: AVG 0.297228 MAX 0.336217 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3785.12 MB LDB: TIME 235.872 LOAD: AVG 0.297228 MAX 0.313407 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 235.875 LDB: =============== DONE WITH MIGRATION ================ 235.878 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 -671.274 -133.671 52.1429 -133.671 149.451 -87.5972 52.1429 -87.5972 277.728 GPRESSURE: 27500 -595.902 -75.6485 27.8158 -129.965 47.9528 -96.6966 -61.702 -225.819 386.547 PRESSAVG: 27500 -15.503 51.5089 33.4724 51.5089 -35.947 50.2138 33.4724 50.2138 7.47243 GPRESSAVG: 27500 -16.7237 51.7679 33.6354 50.8762 -37.29 49.5269 31.3263 51.5593 8.90356 TIMING: 27500 CPU: 235.659, 0.00903767/step Wall: 235.659, 0.00903767/step, 0.182009 hours remaining, 3785.125000 MB of memory in use. ENERGY: 27500 1809.7942 10367.4456 6883.2244 90.8680 -67960.8505 -508.8745 0.0000 0.0000 22032.1014 -27286.2915 311.3468 -49318.3929 -27090.1165 309.6481 -81.3652 -53.8008 311464.2205 -14.6592 -15.0367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 -733.346 236.228 245.854 236.228 -524.336 226.242 245.854 226.242 -555.326 GPRESSURE: 28000 -612.728 202.382 235.348 265.719 -469.798 243.086 149.184 236.122 -598.21 PRESSAVG: 28000 69.3818 107.559 43.3707 107.559 -34.8569 -42.4042 43.3707 -42.4042 0.432042 GPRESSAVG: 28000 68.2354 106.865 42.6679 105.221 -35.6798 -43.2263 44.5345 -43.141 -0.213141 TIMING: 28000 CPU: 239.888, 0.00845807/step Wall: 239.888, 0.00845808/step, 0.169162 hours remaining, 3785.125000 MB of memory in use. ENERGY: 28000 1896.6266 10277.1874 6912.1343 84.3214 -67473.2107 -861.8111 0.0000 0.0000 21954.7018 -27210.0503 310.2530 -49164.7520 -27013.4459 309.7196 -604.3359 -560.2451 311293.7391 11.6523 10.7808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 -448.842 79.5798 -84.0621 79.5798 498.984 -254.73 -84.0621 -254.73 -540.464 GPRESSURE: 28500 -236.175 -166.387 1.73441 64.8686 256.424 -198.93 -139.61 -161.43 -539.514 PRESSAVG: 28500 -1.80464 93.28 -21.5371 93.28 -34.6317 88.7536 -21.5371 88.7536 7.62326 GPRESSAVG: 28500 0.739662 93.2138 -20.4945 93.8563 -34.4112 90.0212 -20.9942 87.7724 5.43746 TIMING: 28500 CPU: 244.154, 0.00853264/step Wall: 244.154, 0.00853264/step, 0.169468 hours remaining, 3785.125000 MB of memory in use. ENERGY: 28500 1855.3831 10412.3841 6870.3287 77.9515 -67615.0712 -677.0225 0.0000 0.0000 21825.5350 -27250.5114 308.4277 -49076.0464 -27171.9712 309.9451 -163.4406 -173.0884 311934.1354 -9.6043 -9.4114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 249.347 LDB: ============== END OF LOAD BALANCING =============== 249.347 LDB: =============== DONE WITH MIGRATION ================ 249.348 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 249.687 LDB: Largest compute 131 load 0.041897 is 14.1% of average load 0.296459 LDB: Average compute 0.010210 is 3.4% of average load 0.296459 LDB: TIME 249.69 LOAD: AVG 0.296459 MAX 0.325532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 249.692 LOAD: AVG 0.296459 MAX 0.325532 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: TIME 249.697 LOAD: AVG 0.296459 MAX 0.312695 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 249.699 LDB: =============== DONE WITH MIGRATION ================ 249.702 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 420.132 -448.733 -128.496 -448.733 -415.219 214.619 -128.496 214.619 343.724 GPRESSURE: 29000 363.478 -274.479 -109.96 -310.968 -313.109 217.968 84.1234 150.623 345.726 PRESSAVG: 29000 29.2512 57.9247 -36.8733 57.9247 -9.30627 91.1544 -36.8733 91.1544 -1.27369 GPRESSAVG: 29000 29.0634 58.1266 -37.036 57.1893 -8.83409 89.9467 -39.4681 91.4672 -1.40088 TIMING: 29000 CPU: 248.402, 0.00849476/step Wall: 248.402, 0.00849475/step, 0.167535 hours remaining, 3785.125000 MB of memory in use. ENERGY: 29000 1815.0237 10280.9180 6878.4427 81.4319 -67696.4204 -700.4998 0.0000 0.0000 22023.7856 -27317.3183 311.2292 -49341.1039 -27119.2147 309.8389 116.2121 132.0317 310958.8018 6.2237 6.2762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -39.8327 -258.709 -407.205 -258.709 -614.21 163.887 -407.205 163.887 -650.271 GPRESSURE: 29500 -68.1284 -46.4604 -520.656 -422.416 -406.591 136.744 -443.751 271.101 -803.175 PRESSAVG: 29500 92.0282 85.3541 20.5589 85.3541 -3.34117 42.0604 20.5589 42.0604 -7.21896 GPRESSAVG: 29500 91.3178 86.0415 21.4508 85.7551 -1.40726 43.2022 20.1604 42.8704 -7.2191 TIMING: 29500 CPU: 252.611, 0.00841852/step Wall: 252.611, 0.00841852/step, 0.164863 hours remaining, 3785.125000 MB of memory in use. ENERGY: 29500 1854.7461 10375.8482 6920.7328 85.3030 -67671.6108 -882.6199 0.0000 0.0000 21922.2531 -27395.3475 309.7944 -49317.6005 -27145.1786 309.4422 -434.7713 -425.9648 310747.8439 27.1560 27.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 757.149 -50.3949 -246.391 -50.3949 869.135 204.54 -246.391 204.54 607.303 GPRESSURE: 30000 697.983 -112.869 -174.752 -143.106 910.469 247.178 -109.795 48.7205 689.942 PRESSAVG: 30000 -8.99778 17.243 20.2645 17.243 -7.54769 -34.7359 20.2645 -34.7359 1.90544 GPRESSAVG: 30000 -6.05602 18.9426 20.9909 17.9602 -8.11076 -35.6771 20.2575 -34.3769 2.01244 TIMING: 30000 CPU: 256.878, 0.00853474/step Wall: 256.878, 0.00853474/step, 0.165953 hours remaining, 3785.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 1793.9742 10241.4114 6885.6588 83.5508 -67927.2874 -388.7610 0.0000 0.0000 21990.9773 -27320.4759 310.7656 -49311.4532 -27083.2956 308.3228 744.5292 766.1314 310282.8091 -4.8800 -4.0514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -506.624 -103.831 63.8752 -103.831 -135.568 63.6126 63.8752 63.6126 -620.064 GPRESSURE: 30500 -497.957 -91.5777 287.672 -225.062 -87.0915 -69.3684 63.7864 -18.9289 -601.818 PRESSAVG: 30500 50.1178 10.8733 47.085 10.8733 93.1525 113.041 47.085 113.041 2.38357 GPRESSAVG: 30500 50.1862 10.9725 46.9031 10.0654 92.8617 112.27 46.3851 113.048 2.28811 TIMING: 30500 CPU: 261.092, 0.00842698/step Wall: 261.092, 0.00842698/step, 0.162687 hours remaining, 3785.125000 MB of memory in use. ENERGY: 30500 1880.1768 10457.8142 6904.9031 80.5992 -67745.4819 -815.8862 0.0000 0.0000 22003.6782 -27234.1966 310.9451 -49237.8748 -27002.0238 310.2937 -420.7520 -395.6223 310912.4318 48.5513 48.4453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 262.918 LDB: ============== END OF LOAD BALANCING =============== 262.919 LDB: =============== DONE WITH MIGRATION ================ 262.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 263.259 LDB: Largest compute 3035 load 0.037349 is 12.6% of average load 0.297182 LDB: Average compute 0.010229 is 3.4% of average load 0.297182 LDB: TIME 263.262 LOAD: AVG 0.297182 MAX 0.326103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 263.264 LOAD: AVG 0.297182 MAX 0.326103 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: TIME 263.268 LOAD: AVG 0.297182 MAX 0.313438 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 263.271 LDB: =============== DONE WITH MIGRATION ================ 263.273 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 31000 TO 310 KELVIN. PRESSURE: 31000 263.699 45.5569 -29.2357 45.5569 -170.174 247.452 -29.2357 247.452 82.7419 GPRESSURE: 31000 225.133 -137.776 -188.885 114.518 -158.259 166.564 -81.0619 141.941 130.533 PRESSAVG: 31000 66.7359 -50.6944 22.3162 -50.6944 78.7067 4.58219 22.3162 4.58219 9.60928 GPRESSAVG: 31000 66.7135 -49.707 21.3429 -51.1506 79.9126 4.51909 21.2057 10.018 9.83468 TIMING: 31000 CPU: 265.379, 0.00857497/step Wall: 265.379, 0.00857497/step, 0.164354 hours remaining, 3785.125000 MB of memory in use. ENERGY: 31000 1821.9297 10309.4397 6856.4900 92.0237 -67800.5512 -727.0615 0.0000 0.0000 21989.8504 -27457.8792 310.7497 -49447.7296 -27197.5356 308.6638 58.7556 65.8023 310142.6226 51.6839 52.1536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -606.682 -178.977 -60.2321 -178.977 351.7 326.209 -60.2321 326.209 135.616 GPRESSURE: 31500 -558.049 -119.221 -4.09983 -5.77594 286.837 428.857 -91.2656 318.206 148.707 PRESSAVG: 31500 55.3184 -67.933 8.91416 -67.933 -18.318 -9.84977 8.91416 -9.84977 -2.24462 GPRESSAVG: 31500 53.9808 -68.0611 9.0063 -70.0329 -18.573 -11.2937 12.7617 -8.4072 -3.46905 TIMING: 31500 CPU: 269.677, 0.0085961/step Wall: 269.677, 0.00859609/step, 0.163565 hours remaining, 3785.125000 MB of memory in use. ENERGY: 31500 1896.5680 10431.9964 6909.5061 92.8253 -67925.5157 -585.2359 0.0000 0.0000 21759.0777 -27420.7781 307.4885 -49179.8558 -27281.4544 309.7614 -39.7887 -40.8350 311577.0020 11.5852 10.6462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 90.746 462.246 -241.299 462.246 83.5633 192.545 -241.299 192.545 524.378 GPRESSURE: 32000 10.7187 249.169 -355.28 350.656 185.401 87.9208 -164.193 -43.6035 470.652 PRESSAVG: 32000 37.1682 -58.0484 -1.0658 -58.0484 51.7071 -20.0092 -1.0658 -20.0092 8.63959 GPRESSAVG: 32000 35.4922 -55.7541 0.839559 -60.5136 50.1989 -19.8158 -0.666506 -18.1106 9.54052 TIMING: 32000 CPU: 273.93, 0.00850547/step Wall: 273.93, 0.00850547/step, 0.160659 hours remaining, 3785.125000 MB of memory in use. ENERGY: 32000 1934.1944 10458.9622 6903.8966 82.6767 -67817.6631 -679.9750 0.0000 0.0000 22075.0792 -27042.8290 311.9541 -49117.9081 -26840.6141 311.0491 232.8957 222.2573 311540.8834 32.5050 31.7439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 276.596 LDB: ============== END OF LOAD BALANCING =============== 276.596 LDB: =============== DONE WITH MIGRATION ================ 276.598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 276.937 LDB: Largest compute 798 load 0.039778 is 13.4% of average load 0.297566 LDB: Average compute 0.010234 is 3.4% of average load 0.297566 LDB: TIME 276.939 LOAD: AVG 0.297566 MAX 0.319693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 276.942 LOAD: AVG 0.297566 MAX 0.319693 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: TIME 276.944 LOAD: AVG 0.297566 MAX 0.313789 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 276.947 LDB: =============== DONE WITH MIGRATION ================ 276.949 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -444.332 94.9975 -176.1 94.9975 -1.72349 10.8523 -176.1 10.8523 -90.1482 GPRESSURE: 32500 -381.908 45.3332 -245.67 192.459 -41.2287 -68.6872 -349.198 81.1792 -41.408 PRESSAVG: 32500 -35.0955 -22.4018 96.0053 -22.4018 7.13344 -8.30629 96.0053 -8.30629 8.96876 GPRESSAVG: 32500 -36.3943 -22.84 95.0114 -21.4822 7.66731 -8.26624 96.0396 -7.94557 10.3129 TIMING: 32500 CPU: 278.18, 0.00850003/step Wall: 278.18, 0.00850003/step, 0.159376 hours remaining, 3785.125000 MB of memory in use. ENERGY: 32500 1876.3634 10468.8866 6856.4235 87.2375 -67735.6407 -697.1982 0.0000 0.0000 22050.5335 -27093.3944 311.6072 -49143.9279 -26888.7472 310.2264 -178.7345 -154.8483 311343.9996 -6.3311 -6.1381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -249.955 -5.37883 191.282 -5.37883 216.239 254.041 191.282 254.041 -608.689 GPRESSURE: 33000 -320.25 -2.96093 181.09 -112.686 310.899 191.138 1.8864 222.283 -644.162 PRESSAVG: 33000 -64.9929 -68.0857 68.4306 -68.0857 0.757866 -32.0929 68.4306 -32.0929 -4.34614 GPRESSAVG: 33000 -63.6788 -69.7072 66.9688 -69.7731 0.837234 -31.2633 69.1364 -32.1566 -3.90175 TIMING: 33000 CPU: 282.535, 0.00871022/step Wall: 282.535, 0.00871022/step, 0.162107 hours remaining, 3785.125000 MB of memory in use. ENERGY: 33000 1878.2127 10320.6555 6884.3215 82.8553 -67840.1765 -557.7877 0.0000 0.0000 22053.5771 -27178.3421 311.6502 -49231.9192 -26999.2701 311.1072 -214.1349 -217.8376 310738.0271 -22.8604 -22.2478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -568.702 -28.7403 -136.879 -28.7403 -157.535 -22.1026 -136.879 -22.1026 -944.414 GPRESSURE: 33500 -516.683 61.1329 37.7264 -114.792 -48.5588 -156.901 -28.2437 92.9929 -981.175 PRESSAVG: 33500 3.64318 -11.5354 27.9629 -11.5354 5.25436 10.6857 27.9629 10.6857 16.6505 GPRESSAVG: 33500 2.84063 -12.5913 27.3445 -11.4055 6.1412 11.7303 27.941 10.6186 15.7969 TIMING: 33500 CPU: 286.773, 0.00847656/step Wall: 286.773, 0.00847656/step, 0.156581 hours remaining, 3785.125000 MB of memory in use. ENERGY: 33500 1918.0204 10204.3757 6882.4486 78.6069 -67494.5684 -802.5722 0.0000 0.0000 21996.3260 -27217.3630 310.8412 -49213.6890 -27006.8693 310.7901 -556.8836 -515.4721 310762.6413 8.5160 8.2596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 290.267 LDB: ============== END OF LOAD BALANCING =============== 290.267 LDB: =============== DONE WITH MIGRATION ================ 290.268 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 290.603 LDB: Largest compute 798 load 0.041533 is 14.0% of average load 0.296629 LDB: Average compute 0.010243 is 3.5% of average load 0.296629 LDB: TIME 290.606 LOAD: AVG 0.296629 MAX 0.326415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 290.608 LOAD: AVG 0.296629 MAX 0.326415 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: TIME 290.613 LOAD: AVG 0.296629 MAX 0.312888 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 290.615 LDB: =============== DONE WITH MIGRATION ================ 290.617 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 323.092 415.786 194.828 415.786 -191.961 312.896 194.828 312.896 -599.119 GPRESSURE: 34000 406.516 403.932 121.207 230.814 -140.485 179.594 97.3492 331.95 -637.481 PRESSAVG: 34000 97.5401 -39.7844 50.0633 -39.7844 82.9075 15.2569 50.0633 15.2569 1.38918 GPRESSAVG: 34000 99.3453 -40.8183 48.5605 -40.1712 84.2813 13.3102 51.5934 18.3517 2.07491 TIMING: 34000 CPU: 290.995, 0.00844262/step Wall: 290.995, 0.00844262/step, 0.154781 hours remaining, 3785.125000 MB of memory in use. ENERGY: 34000 1822.1697 10279.3956 6856.6214 80.9668 -67738.6896 -659.8608 0.0000 0.0000 21791.5798 -27567.8170 307.9478 -49359.3968 -27386.4414 308.9743 -155.9960 -123.8167 310409.8669 60.6123 61.9005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 -365.011 -89.658 43.8068 -89.658 -30.8021 -20.24 43.8068 -20.24 -296.686 GPRESSURE: 34500 -265.565 -52.0606 28.077 21.3612 24.9245 137.311 133.521 12.936 -313.914 PRESSAVG: 34500 65.5985 -4.79792 15.3386 -4.79792 112.468 36.035 15.3386 36.035 3.88969 GPRESSAVG: 34500 64.7558 -2.97603 14.5741 -3.89411 113.9 34.8988 14.7605 36.3139 3.81139 TIMING: 34500 CPU: 295.296, 0.00860185/step Wall: 295.296, 0.00860185/step, 0.156506 hours remaining, 3785.125000 MB of memory in use. ENERGY: 34500 1819.7722 10359.0762 6856.3557 81.3965 -67604.0104 -652.3295 0.0000 0.0000 22157.1232 -26982.6161 313.1135 -49139.7392 -26597.6676 308.9459 -230.8332 -184.8515 311510.7835 60.6521 60.8225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 584.039 -203.801 -490.471 -203.801 -164.248 -266.478 -490.471 -266.478 423.406 GPRESSURE: 35000 574.047 -113.624 -655.318 -93.825 89.8272 -316.945 -324.202 -91.3444 296.583 PRESSAVG: 35000 52.8618 4.7117 29.2451 4.7117 3.70066 58.1149 29.2451 58.1149 -0.176933 GPRESSAVG: 35000 52.648 4.41792 27.8676 4.79173 4.3103 57.6109 30.1014 57.3946 0.378291 TIMING: 35000 CPU: 299.498, 0.00840413/step Wall: 299.498, 0.00840413/step, 0.151741 hours remaining, 3785.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 1861.9918 10295.1739 6847.8095 78.8030 -67812.2492 -504.8402 0.0000 0.0000 21959.4301 -27273.8811 310.3198 -49233.3112 -27116.3749 311.2195 281.0656 320.1525 311138.6094 18.7952 19.1122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 303.821 LDB: ============== END OF LOAD BALANCING =============== 303.821 LDB: =============== DONE WITH MIGRATION ================ 303.822 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 304.157 LDB: Largest compute 2942 load 0.038911 is 13.2% of average load 0.295636 LDB: Average compute 0.010202 is 3.5% of average load 0.295636 LDB: TIME 304.16 LOAD: AVG 0.295636 MAX 0.326276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 304.162 LOAD: AVG 0.295636 MAX 0.326276 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: TIME 304.167 LOAD: AVG 0.295636 MAX 0.311879 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 304.169 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 304.172 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -604.12 -127.824 -12.7426 -127.824 -180.954 205.101 -12.7426 205.101 -131.683 GPRESSURE: 35500 -564.494 15.4644 11.662 -53.5319 -119.494 247.613 -67.3903 225.976 -227.797 PRESSAVG: 35500 14.3383 61.0114 33.8439 61.0114 21.5034 54.1538 33.8439 54.1538 -2.30836 GPRESSAVG: 35500 12.5377 64.5308 35.137 57.3139 24.4842 54.1663 34.4306 53.8906 -2.83126 TIMING: 35500 CPU: 303.722, 0.00844901/step Wall: 303.722, 0.00844901/step, 0.151378 hours remaining, 3785.125000 MB of memory in use. ENERGY: 35500 1857.6214 10263.8888 6896.0772 74.7206 -67750.4171 -774.5519 0.0000 0.0000 21975.3515 -27457.3097 310.5448 -49432.6611 -27272.8959 309.3642 -305.5857 -303.9283 310939.5855 11.1778 11.3969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 -35.9316 611.427 -147.269 611.427 -129.805 71.5506 -147.269 71.5506 -83.1354 GPRESSURE: 36000 87.3602 354.245 -45.0488 606.012 -196.456 104.903 -220.514 44.7568 -40.8164 PRESSAVG: 36000 23.3842 28.529 -27.435 28.529 1.74598 -7.18464 -27.435 -7.18464 -12.7404 GPRESSAVG: 36000 23.1266 29.4374 -25.7932 30.7623 2.57901 -7.47606 -28.7943 -5.05286 -11.0222 TIMING: 36000 CPU: 307.92, 0.00839543/step Wall: 307.92, 0.00839543/step, 0.149252 hours remaining, 3785.125000 MB of memory in use. ENERGY: 36000 1886.3399 10328.2087 6925.5243 78.6380 -67562.4643 -749.0252 0.0000 0.0000 22035.1390 -27057.6397 311.3897 -49092.7786 -26762.6564 309.4752 -82.9572 -49.9707 311024.2501 4.1299 4.8945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE 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 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 -522.837 6.27848 -254.457 6.27848 111.258 223.456 -254.457 223.456 306.944 GPRESSURE: 36500 -363.979 -134.626 -326.394 90.7706 142.688 119.729 29.9924 118.403 203.912 PRESSAVG: 36500 -42.8662 0.355487 -12.4912 0.355487 -79.7561 -2.59757 -12.4912 -2.59757 7.07681 GPRESSAVG: 36500 -42.5336 0.238766 -12.8389 0.862565 -79.059 -4.28785 -9.95196 -2.71529 6.23626 TIMING: 36500 CPU: 312.127, 0.0084147/step Wall: 312.127, 0.0084147/step, 0.148426 hours remaining, 3785.125000 MB of memory in use. ENERGY: 36500 1873.4739 10357.4409 6947.2927 94.7281 -67732.8213 -505.3862 0.0000 0.0000 21913.3039 -27051.9680 309.6680 -48965.2719 -26875.1403 311.3001 -34.8783 -5.7930 312555.8600 -38.5152 -38.4521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 317.288 LDB: ============== END OF LOAD BALANCING =============== 317.288 LDB: =============== DONE WITH MIGRATION ================ 317.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 317.625 LDB: Largest compute 798 load 0.037698 is 12.7% of average load 0.295738 LDB: Average compute 0.010190 is 3.4% of average load 0.295738 LDB: TIME 317.627 LOAD: AVG 0.295738 MAX 0.32017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 317.63 LOAD: AVG 0.295738 MAX 0.32017 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: TIME 317.634 LOAD: AVG 0.295738 MAX 0.311982 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 317.636 LDB: =============== DONE WITH MIGRATION ================ 317.638 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 -92.0228 -15.3325 -126.463 -15.3325 -17.8111 332.645 -126.463 332.645 -466.609 GPRESSURE: 37000 -134.128 0.0152723 -0.685326 -3.94185 47.369 632.381 -254.997 115.857 -434.557 PRESSAVG: 37000 -22.5611 -81.4376 30.3731 -81.4376 -61.2169 -26.1401 30.3731 -26.1401 4.22327 GPRESSAVG: 37000 -21.591 -79.1685 31.0071 -81.8977 -59.7803 -27.436 30.1653 -23.9419 4.58826 TIMING: 37000 CPU: 316.371, 0.00848822/step Wall: 316.371, 0.00848822/step, 0.148544 hours remaining, 3785.125000 MB of memory in use. ENERGY: 37000 1816.8708 10318.3614 6990.1542 91.9178 -67893.1765 -503.9774 0.0000 0.0000 21967.4695 -27212.3803 310.4334 -49179.8498 -27105.0614 310.7933 -192.1477 -173.7722 311861.5214 -26.5183 -25.5944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 -84.2569 -263.715 -227.981 -263.715 -152.331 -88.3394 -227.981 -88.3394 -617.573 GPRESSURE: 37500 40.19 -361.099 -321.3 -344.328 -204.547 -148.558 -197.07 -7.4706 -624.973 PRESSAVG: 37500 -23.1842 -68.5849 -2.72652 -68.5849 -32.4983 -52.5801 -2.72652 -52.5801 -0.535103 GPRESSAVG: 37500 -22.5717 -68.9386 -4.48241 -67.9471 -31.6093 -53.126 -3.87221 -53.3149 0.417313 TIMING: 37500 CPU: 320.558, 0.00837425/step Wall: 320.558, 0.00837425/step, 0.145386 hours remaining, 3785.125000 MB of memory in use. ENERGY: 37500 1903.1768 10245.3714 6960.7146 87.2812 -67773.0914 -651.7999 0.0000 0.0000 21889.6087 -27338.7385 309.3331 -49228.3472 -27190.2078 309.9008 -284.7203 -263.1099 311852.0112 -18.7392 -17.9212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 27.1402 239.783 15.1673 239.783 -338.369 168.991 15.1673 168.991 425.012 GPRESSURE: 38000 89.2805 152.281 -65.0705 358.584 -200.974 -15.8471 8.27312 121.155 288.488 PRESSAVG: 38000 -3.83923 0.923044 -0.410662 0.923044 25.6957 -33.2428 -0.410662 -33.2428 0.0571064 GPRESSAVG: 38000 -3.77327 0.874917 0.0444709 2.4793 24.5996 -32.0035 0.974698 -32.7168 -1.44551 TIMING: 38000 CPU: 324.777, 0.00843696/step Wall: 324.777, 0.00843696/step, 0.145303 hours remaining, 3785.125000 MB of memory in use. ENERGY: 38000 1847.4903 10443.8255 6900.0703 85.9977 -67977.8753 -486.4485 0.0000 0.0000 21860.9232 -27326.0168 308.9277 -49186.9400 -27228.7218 310.0757 37.9279 58.9314 310973.5272 7.3045 6.4603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -689.604 61.6194 198.333 61.6194 -10.684 440.968 198.333 440.968 -614.046 GPRESSURE: 38500 -709.198 30.7972 215.658 95.523 100.172 301.501 -60.7882 441.688 -640.225 PRESSAVG: 38500 12.5461 -28.488 6.93531 -28.488 35.5117 11.6541 6.93531 11.6541 14.689 GPRESSAVG: 38500 11.7819 -30.7483 5.50821 -30.2303 34.8654 12.7365 9.92118 12.8732 15.6876 TIMING: 38500 CPU: 329.13, 0.00870675/step Wall: 329.13, 0.00870675/step, 0.14874 hours remaining, 3791.125000 MB of memory in use. ENERGY: 38500 1921.8857 10530.6427 6890.9155 85.5030 -67756.4297 -759.3636 0.0000 0.0000 21580.0382 -27506.8083 304.9584 -49086.8465 -27446.8547 310.2595 -438.1113 -416.4169 310922.6241 20.9156 20.7783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 330.95 LDB: ============== END OF LOAD BALANCING =============== 330.951 LDB: =============== DONE WITH MIGRATION ================ 330.952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 331.294 LDB: Largest compute 157 load 0.037676 is 12.7% of average load 0.297462 LDB: Average compute 0.010237 is 3.4% of average load 0.297462 LDB: TIME 331.298 LOAD: AVG 0.297462 MAX 0.326735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 331.299 LOAD: AVG 0.297462 MAX 0.326735 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 331.304 LOAD: AVG 0.297462 MAX 0.313802 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 331.307 LDB: =============== DONE WITH MIGRATION ================ 331.31 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 614.95 -377.948 517.569 -377.948 296.254 165.011 517.569 165.011 61.6401 GPRESSURE: 39000 767.545 -358.513 568.376 -324.502 228.498 48.5834 508.165 -15.5453 -25.3814 PRESSAVG: 39000 17.8739 -58.6408 56.9975 -58.6408 68.2296 -12.8641 56.9975 -12.8641 11.8944 GPRESSAVG: 39000 18.399 -60.5006 57.2633 -56.8438 68.6687 -12.8376 59.9736 -11.8752 11.503 TIMING: 39000 CPU: 333.356, 0.00845057/step Wall: 333.356, 0.00845057/step, 0.14319 hours remaining, 3791.125000 MB of memory in use. ENERGY: 39000 1892.3946 10466.5645 6879.9050 78.0389 -68020.7392 -619.4113 0.0000 0.0000 21957.1887 -27366.0587 310.2881 -49323.2474 -27190.8041 308.7462 324.2814 323.5541 310574.2868 32.6660 32.8569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 542.11 -116.606 -601.128 -116.606 5.66118 -136.335 -601.128 -136.335 -11.9365 GPRESSURE: 39500 491.245 -35.155 -438.17 -175.531 37.2446 -213.66 -554.433 -197.836 111.308 PRESSAVG: 39500 -24.912 -17.3838 78.1307 -17.3838 50.1015 2.24561 78.1307 2.24561 2.5846 GPRESSAVG: 39500 -25.5681 -17.3751 75.0382 -16.3644 51.645 4.29764 80.363 0.813468 1.342 TIMING: 39500 CPU: 337.631, 0.00855167/step Wall: 337.631, 0.00855167/step, 0.143715 hours remaining, 3791.125000 MB of memory in use. ENERGY: 39500 1882.4856 10338.8992 6876.8346 92.6101 -67921.6749 -623.8491 0.0000 0.0000 21893.4283 -27461.2662 309.3871 -49354.6945 -27332.8962 310.3190 178.6115 213.2661 310833.3504 9.2580 9.1396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 40000 TO 310 KELVIN. PRESSURE: 40000 -252.751 -116.339 -420.346 -116.339 -502.348 -309.972 -420.346 -309.972 -232.061 GPRESSURE: 40000 -270.762 112.591 -436.832 -212.035 -460.602 -204.301 -296.534 -376.108 -134.404 PRESSAVG: 40000 -56.183 31.4432 30.5194 31.4432 -70.0493 -40.0788 30.5194 -40.0788 8.49507 GPRESSAVG: 40000 -58.7215 31.5252 32.7791 34.2075 -70.0746 -38.2629 32.2038 -39.6636 7.03047 TIMING: 40000 CPU: 341.84, 0.00841697/step Wall: 341.84, 0.00841697/step, 0.140283 hours remaining, 3791.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 1870.0643 10318.7464 6866.9218 84.5730 -67715.1508 -771.2170 0.0000 0.0000 22014.9765 -27331.0858 311.1047 -49346.0623 -27111.7805 309.4889 -329.0531 -288.5894 311865.3861 -39.2457 -40.5885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 344.498 LDB: ============== END OF LOAD BALANCING =============== 344.498 LDB: =============== DONE WITH MIGRATION ================ 344.499 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 344.839 LDB: Largest compute 2947 load 0.039259 is 13.3% of average load 0.294965 LDB: Average compute 0.010193 is 3.5% of average load 0.294965 LDB: TIME 344.842 LOAD: AVG 0.294965 MAX 0.327318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 344.844 LOAD: AVG 0.294965 MAX 0.327318 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 344.848 LOAD: AVG 0.294965 MAX 0.311134 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 344.851 LDB: =============== DONE WITH MIGRATION ================ 344.854 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 -387.903 188.035 -88.1304 188.035 231.882 -327.281 -88.1304 -327.281 -191.741 GPRESSURE: 40500 -368.108 173.388 -149.667 -6.42551 157.103 -199.47 -152.344 -295.335 -147.802 PRESSAVG: 40500 12.867 18.1975 28.1754 18.1975 44.7456 -38.0279 28.1754 -38.0279 0.0424681 GPRESSAVG: 40500 13.5244 16.7572 27.7959 18.5791 44.2046 -39.9356 28.9549 -35.9588 -0.0374386 TIMING: 40500 CPU: 346.066, 0.00845132/step Wall: 346.066, 0.00845132/step, 0.139682 hours remaining, 3791.125000 MB of memory in use. ENERGY: 40500 1860.9786 10459.1119 6913.6163 85.2800 -67630.6493 -697.8081 0.0000 0.0000 22000.3547 -27009.1159 310.8981 -49009.4706 -26837.7825 311.5857 -115.9207 -119.6025 311450.1008 19.2183 19.2305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 81.0439 -178.723 5.82036 -178.723 -535.946 363.37 5.82036 363.37 -453.966 GPRESSURE: 41000 8.58396 -266.789 17.6549 -91.9339 -493.253 305.742 138.66 394.548 -388.36 PRESSAVG: 41000 -119.433 -2.46507 45.9736 -2.46507 -103.977 -21.5677 45.9736 -21.5677 9.0265 GPRESSAVG: 41000 -118.645 0.637753 44.1189 -3.93567 -103.885 -21.0215 46.4828 -23.1428 7.73641 TIMING: 41000 CPU: 350.402, 0.00867339/step Wall: 350.402, 0.00867339/step, 0.142147 hours remaining, 3791.125000 MB of memory in use. ENERGY: 41000 1838.0964 10342.1487 6947.0460 92.4120 -67386.5973 -925.6668 0.0000 0.0000 21964.2640 -27128.2969 310.3881 -49092.5610 -26908.4788 310.3647 -302.9560 -291.0098 311719.0382 -71.4610 -71.5979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -65.3617 34.2087 376.567 34.2087 538.676 -278.178 376.567 -278.178 -103.93 GPRESSURE: 41500 -30.811 -9.87476 212.762 154.377 452.747 -134.835 342.567 -82.0826 40.3955 PRESSAVG: 41500 10.8093 -37.7373 67.677 -37.7373 16.5859 12.4661 67.677 12.4661 -9.37767 GPRESSAVG: 41500 10.1402 -38.5213 66.551 -36.8465 17.5528 12.6368 66.8867 13.5154 -7.84897 TIMING: 41500 CPU: 354.615, 0.00842616/step Wall: 354.615, 0.00842616/step, 0.136925 hours remaining, 3791.125000 MB of memory in use. ENERGY: 41500 1841.7389 10380.6694 6932.2239 79.9934 -67491.2648 -852.0221 0.0000 0.0000 22031.3718 -27077.2894 311.3364 -49108.6612 -26875.7759 311.5121 123.1282 154.1105 310363.0568 6.0059 6.6147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 358.12 LDB: ============== END OF LOAD BALANCING =============== 358.12 LDB: =============== DONE WITH MIGRATION ================ 358.122 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 358.463 LDB: Largest compute 2881 load 0.039933 is 13.5% of average load 0.295949 LDB: Average compute 0.010232 is 3.5% of average load 0.295949 LDB: TIME 358.467 LOAD: AVG 0.295949 MAX 0.333227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 358.468 LOAD: AVG 0.295949 MAX 0.333227 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 358.473 LOAD: AVG 0.295949 MAX 0.31193 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 358.475 LDB: =============== DONE WITH MIGRATION ================ 358.478 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 114.297 170.522 294.693 170.522 67.473 41.5801 294.693 41.5801 238.782 GPRESSURE: 42000 143.902 144.013 295.671 233.916 77.9656 10.009 268.911 -179.202 325.442 PRESSAVG: 42000 -50.0996 14.2285 88.9978 14.2285 79.9186 -30.8078 88.9978 -30.8078 -10.1562 GPRESSAVG: 42000 -48.9362 14.9381 87.3879 14.9126 79.7372 -29.6442 89.6589 -29.9606 -11.6396 TIMING: 42000 CPU: 358.852, 0.00847321/step Wall: 358.852, 0.00847321/step, 0.136513 hours remaining, 3791.125000 MB of memory in use. ENERGY: 42000 1931.4936 10399.4057 6920.4547 92.2584 -67728.6521 -483.9164 0.0000 0.0000 22025.4201 -26843.5361 311.2523 -48868.9562 -26626.6451 311.6876 140.1841 182.4364 311577.6448 6.5543 6.3871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -157.68 -176.585 254.316 -176.585 334.755 -229.116 254.316 -229.116 299.701 GPRESSURE: 42500 -72.3466 -343.951 340.557 -221.162 267.478 -384.071 318.538 -217.29 320.683 PRESSAVG: 42500 10.7232 24.044 76.2917 24.044 91.623 -45.4489 76.2917 -45.4489 5.47196 GPRESSAVG: 42500 10.0593 23.6404 73.7042 24.0275 92.6553 -44.6379 75.3367 -44.4065 5.39313 TIMING: 42500 CPU: 363.11, 0.00851642/step Wall: 363.11, 0.00851642/step, 0.136026 hours remaining, 3791.125000 MB of memory in use. ENERGY: 42500 1890.7267 10442.0008 6890.6883 85.6890 -67621.6653 -805.5704 0.0000 0.0000 21936.1077 -27182.0233 309.9902 -49118.1310 -27057.3054 311.9374 158.9251 171.9382 310252.4478 35.9394 36.0359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 415.578 -205.176 21.9999 -205.176 52.7934 327.508 21.9999 327.508 -215.488 GPRESSURE: 43000 443.55 -442.587 49.2089 -271.746 124.829 323.556 123.777 293.161 -189.751 PRESSAVG: 43000 -14.463 -3.55464 31.0541 -3.55464 140.745 -34.3517 31.0541 -34.3517 17.8992 GPRESSAVG: 43000 -13.9901 -3.60566 30.439 -3.91396 139.913 -35.8206 30.1058 -35.2346 16.637 TIMING: 43000 CPU: 367.329, 0.00843864/step Wall: 367.329, 0.00843864/step, 0.133612 hours remaining, 3791.125000 MB of memory in use. ENERGY: 43000 1861.0904 10468.2457 6877.4585 90.9508 -67686.9491 -579.8895 0.0000 0.0000 22151.3087 -26817.7844 313.0313 -48969.0932 -26468.3655 311.1417 84.2944 126.2093 310054.7005 48.0606 47.5201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 371.687 LDB: ============== END OF LOAD BALANCING =============== 371.687 LDB: =============== DONE WITH MIGRATION ================ 371.688 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 372.03 LDB: Largest compute 131 load 0.039284 is 13.3% of average load 0.295955 LDB: Average compute 0.010232 is 3.5% of average load 0.295955 LDB: TIME 372.032 LOAD: AVG 0.295955 MAX 0.324252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 372.035 LOAD: AVG 0.295955 MAX 0.324252 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 372.038 LOAD: AVG 0.295955 MAX 0.312106 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 372.04 LDB: =============== DONE WITH MIGRATION ================ 372.042 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 82.7918 -145.695 80.3352 -145.695 3.58366 63.0582 80.3352 63.0582 129.599 GPRESSURE: 43500 65.5699 7.05314 36.0423 -82.6923 58.9828 -65.6496 119.87 98.1939 165.056 PRESSAVG: 43500 -4.92899 -14.2598 -53.6487 -14.2598 33.0646 -26.5191 -53.6487 -26.5191 -9.04604 GPRESSAVG: 43500 -6.50354 -14.3462 -54.7334 -13.7615 33.9596 -26.5089 -54.3498 -28.0949 -11.1894 TIMING: 43500 CPU: 371.972, 0.00928513/step Wall: 371.972, 0.00928513/step, 0.145725 hours remaining, 3791.125000 MB of memory in use. ENERGY: 43500 1881.6651 10500.9354 6888.4137 74.3439 -67663.9762 -692.8046 0.0000 0.0000 21834.2251 -27177.1977 308.5505 -49011.4228 -27120.7240 312.1647 71.9914 96.5362 311014.5672 6.3632 5.4222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 -285.447 -39.9038 -529.934 -39.9038 68.3051 -85.3943 -529.934 -85.3943 116.83 GPRESSURE: 44000 -303.125 62.1233 -549.68 -181.484 49.9507 -407.521 -354.488 -82.5863 183.726 PRESSAVG: 44000 -19.2471 -66.0256 -43.312 -66.0256 31.2293 -15.9518 -43.312 -15.9518 -3.30738 GPRESSAVG: 44000 -19.0588 -67.3701 -41.9643 -65.8423 32.6602 -17.1741 -43.3535 -17.1511 -4.01226 TIMING: 44000 CPU: 376.186, 0.00842743/step Wall: 376.186, 0.00842743/step, 0.131093 hours remaining, 3791.125000 MB of memory in use. ENERGY: 44000 1837.1671 10339.1508 6844.9743 85.2606 -67688.4108 -763.8070 0.0000 0.0000 22035.1942 -27310.4708 311.3905 -49345.6650 -27144.8432 311.8885 -33.4373 -23.1496 310246.1688 2.8916 3.1964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 137.87 23.7801 14.3519 23.7801 -433.213 315.475 14.3519 315.475 196.641 GPRESSURE: 44500 163.029 48.4801 37.4904 -170.238 -242.333 308.127 46.6214 149.137 78.1931 PRESSAVG: 44500 -68.3176 48.2255 2.43379 48.2255 72.5583 -59.1617 2.43379 -59.1617 21.3132 GPRESSAVG: 44500 -69.9475 49.8811 0.301899 52.1675 74.8256 -60.8718 2.5671 -59.9429 20.3137 TIMING: 44500 CPU: 380.411, 0.00845066/step Wall: 380.411, 0.00845066/step, 0.130281 hours remaining, 3791.125000 MB of memory in use. ENERGY: 44500 1806.0215 10212.2188 6889.5801 97.7817 -67602.3273 -776.5684 0.0000 0.0000 21991.0151 -27382.2785 310.7661 -49373.2936 -27152.2803 309.4875 -32.9007 -0.3702 310075.4282 8.5180 8.3973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 385.61 LDB: ============== END OF LOAD BALANCING =============== 385.611 LDB: =============== DONE WITH MIGRATION ================ 385.612 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 385.949 LDB: Largest compute 2881 load 0.041712 is 14.1% of average load 0.296457 LDB: Average compute 0.010221 is 3.4% of average load 0.296457 LDB: TIME 385.951 LOAD: AVG 0.296457 MAX 0.331337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 385.954 LOAD: AVG 0.296457 MAX 0.331337 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 385.958 LOAD: AVG 0.296457 MAX 0.312713 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 385.96 LDB: =============== DONE WITH MIGRATION ================ 385.962 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 286.509 67.8878 193.125 67.8878 -598.065 39.0999 193.125 39.0999 -247.598 GPRESSURE: 45000 313.839 68.5174 56.5937 -112.812 -555.523 -184.956 152.59 -84.95 -193.428 PRESSAVG: 45000 -85.4134 11.8857 6.7005 11.8857 8.80954 -100.918 6.7005 -100.918 9.0022 GPRESSAVG: 45000 -83.215 9.61448 8.61917 15.8769 8.84953 -101.989 7.25052 -102.874 8.29906 TIMING: 45000 CPU: 384.709, 0.00859663/step Wall: 384.709, 0.00859663/step, 0.131337 hours remaining, 3791.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000 1861.7405 10296.2598 6928.5114 83.4307 -68035.6802 -485.0389 0.0000 0.0000 22016.4536 -27334.3231 311.1256 -49350.7767 -27185.5978 310.5354 -186.3846 -145.0374 310350.3529 -22.5339 -22.0221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -344.968 437.336 -333.743 437.336 273.223 -384.956 -333.743 -384.956 -285.192 GPRESSURE: 45500 -386.069 376.297 -415.699 264.157 283.184 -287.021 -44.2086 -452.078 -203.513 PRESSAVG: 45500 -13.6678 -46.5875 63.7466 -46.5875 4.58683 -65.2552 63.7466 -65.2552 -0.0141802 GPRESSAVG: 45500 -12.4526 -43.085 65.3101 -44.2016 3.19059 -66.343 65.4208 -64.3122 -0.441193 TIMING: 45500 CPU: 388.918, 0.00841749/step Wall: 388.918, 0.00841749/step, 0.127432 hours remaining, 3791.125000 MB of memory in use. ENERGY: 45500 1828.4107 10479.1081 6903.8056 102.3432 -67931.9724 -653.0582 0.0000 0.0000 21929.7108 -27341.6523 309.8998 -49271.3631 -27174.9460 310.6768 -118.9790 -102.1325 311194.1426 -3.0317 -3.2344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 -591.66 -555.119 399.24 -555.119 -367.764 -276.753 399.24 -276.753 -509.892 GPRESSURE: 46000 -642.869 -386.861 621.64 -565.783 -358.883 -405.095 285.578 -128.731 -397.766 PRESSAVG: 46000 -66.7948 -34.3322 29.6791 -34.3322 -59.3155 -33.8182 29.6791 -33.8182 -33.1713 GPRESSAVG: 46000 -66.8212 -33.1187 31.0519 -34.9042 -59.8213 -34.2926 26.0431 -32.8986 -32.0032 TIMING: 46000 CPU: 393.156, 0.00847512/step Wall: 393.156, 0.00847512/step, 0.127127 hours remaining, 3791.125000 MB of memory in use. ENERGY: 46000 1885.4094 10368.3283 6980.3089 89.4433 -67886.2437 -626.7612 0.0000 0.0000 21897.8414 -27291.6735 309.4495 -49189.5149 -27184.6791 310.4100 -489.7717 -466.5059 310438.0944 -53.0938 -52.8819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 93.1021 -6.75743 -77.1364 -6.75743 -207.218 -256.381 -77.1364 -256.381 -177.204 GPRESSURE: 46500 175.989 214.575 -63.2015 -142.133 -79.8325 -104.531 -50.7798 -76.4835 -304.184 PRESSAVG: 46500 27.2484 -10.473 74.3125 -10.473 -26.5102 -23.2737 74.3125 -23.2737 -11.1043 GPRESSAVG: 46500 28.2021 -11.6614 72.7294 -8.96646 -26.9097 -21.7468 74.103 -23.3056 -11.025 TIMING: 46500 CPU: 397.518, 0.00872411/step Wall: 397.518, 0.00872411/step, 0.12965 hours remaining, 3791.125000 MB of memory in use. ENERGY: 46500 1839.4105 10311.6294 6915.8467 93.0340 -67768.3330 -734.4820 0.0000 0.0000 21888.4412 -27454.4531 309.3166 -49342.8943 -27258.2840 309.1263 -97.1067 -69.3425 311300.4698 -3.4554 -3.2442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 399.337 LDB: ============== END OF LOAD BALANCING =============== 399.337 LDB: =============== DONE WITH MIGRATION ================ 399.338 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 399.677 LDB: Largest compute 1400 load 0.039246 is 13.2% of average load 0.296237 LDB: Average compute 0.010223 is 3.5% of average load 0.296237 LDB: TIME 399.679 LOAD: AVG 0.296237 MAX 0.325395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 399.682 LOAD: AVG 0.296237 MAX 0.325395 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 399.684 LOAD: AVG 0.296237 MAX 0.312142 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 399.687 LDB: =============== DONE WITH MIGRATION ================ 399.69 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 250.139 -152.103 45.4173 -152.103 -169.095 -36.2094 45.4173 -36.2094 659.137 GPRESSURE: 47000 320.69 -277.9 -4.41251 -155.549 -139.154 14.4586 -80.6333 -1.9846 676.08 PRESSAVG: 47000 2.72695 -2.15557 -3.83897 -2.15557 -29.37 24.7556 -3.83897 24.7556 -3.73025 GPRESSAVG: 47000 4.2072 -2.29005 -4.26779 -2.23081 -33.3925 25.2261 -1.87883 24.0163 -2.37345 TIMING: 47000 CPU: 401.734, 0.00843255/step Wall: 401.734, 0.00843255/step, 0.124146 hours remaining, 3791.125000 MB of memory in use. ENERGY: 47000 1840.2743 10231.9097 6902.1567 96.7049 -67663.9373 -690.5645 0.0000 0.0000 22113.8406 -27169.6157 312.5018 -49283.4563 -26987.3257 309.9082 246.7269 285.8718 311301.2054 -10.1244 -10.5196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 423.198 -445.487 207.76 -445.487 608.202 64.5337 207.76 64.5337 225.869 GPRESSURE: 47500 408.347 -315.34 362.435 -331.158 500.242 -12.0798 189.469 94.6906 355.88 PRESSAVG: 47500 23.5129 -31.5103 20.6631 -31.5103 25.1585 14.1172 20.6631 14.1172 9.65186 GPRESSAVG: 47500 24.0527 -32.4095 18.1521 -31.1756 23.9342 14.0583 22.3862 13.5975 10.0179 TIMING: 47500 CPU: 406.094, 0.00871915/step Wall: 406.094, 0.00871915/step, 0.127154 hours remaining, 3791.125000 MB of memory in use. ENERGY: 47500 1822.5805 10360.3188 6892.9879 84.0028 -67982.8904 -556.9155 0.0000 0.0000 21801.1874 -27578.7287 308.0836 -49379.9161 -27530.0207 309.8412 419.0895 421.4898 309797.6577 19.4411 19.3349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 233.877 -398.585 -174.049 -398.585 -184.883 169.146 -174.049 169.146 -369.317 GPRESSURE: 48000 55.6465 -360.288 -148.889 -360.422 -56.8545 64.7035 -225.448 55.3867 -234.459 PRESSAVG: 48000 46.2244 13.5259 -17.2839 13.5259 64.7799 36.2693 -17.2839 36.2693 12.1987 GPRESSAVG: 48000 45.8669 14.088 -18.679 12.4164 62.6606 36.2191 -16.2454 39.0174 13.4498 TIMING: 48000 CPU: 410.306, 0.00842421/step Wall: 410.306, 0.00842422/step, 0.121683 hours remaining, 3791.125000 MB of memory in use. ENERGY: 48000 1827.7002 10296.8889 6939.1884 97.2770 -67755.0034 -668.6878 0.0000 0.0000 21871.9188 -27390.7179 309.0831 -49262.6367 -27173.9124 308.6874 -106.7746 -78.5555 310785.2005 41.0677 40.6591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 412.964 LDB: ============== END OF LOAD BALANCING =============== 412.964 LDB: =============== DONE WITH MIGRATION ================ 412.966 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 413.307 LDB: Largest compute 97 load 0.038858 is 13.0% of average load 0.298814 LDB: Average compute 0.010290 is 3.4% of average load 0.298814 LDB: TIME 413.31 LOAD: AVG 0.298814 MAX 0.332891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 413.312 LOAD: AVG 0.298814 MAX 0.332891 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 413.316 LOAD: AVG 0.298814 MAX 0.315091 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 413.319 LDB: =============== DONE WITH MIGRATION ================ 413.322 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 68.5422 343.009 -162.709 343.009 -577.492 -351.885 -162.709 -351.885 -769.899 GPRESSURE: 48500 45.5292 428.721 -125.507 69.018 -589.982 -397.057 -110.21 -281.011 -756.707 PRESSAVG: 48500 18.7807 -26.7257 20.4289 -26.7257 12.3687 39.2943 20.4289 39.2943 -9.27094 GPRESSAVG: 48500 16.1652 -24.4013 18.9656 -27.6855 12.6788 38.809 21.8591 41.6611 -10.0369 TIMING: 48500 CPU: 414.539, 0.00846641/step Wall: 414.539, 0.00846641/step, 0.121117 hours remaining, 3791.125000 MB of memory in use. ENERGY: 48500 1955.0624 10315.9467 6893.0251 95.3619 -67441.0030 -785.6381 0.0000 0.0000 22051.6583 -26915.5868 311.6231 -48967.2451 -26760.3036 309.8506 -426.2830 -433.7202 310995.7711 7.2928 6.2690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 49000 TO 310 KELVIN. PRESSURE: 49000 -240.967 -190.914 104.646 -190.914 -299.788 215.298 104.646 215.298 -119.673 GPRESSURE: 49000 -278.795 -6.8543 -30.1168 -434.447 -304.817 314.761 67.4358 269.761 -48.2737 PRESSAVG: 49000 20.1297 -38.5461 -23.7593 -38.5461 80.5838 15.7254 -23.7593 15.7254 6.48611 GPRESSAVG: 49000 20.6172 -41.2435 -25.2512 -36.3056 80.2694 17.2187 -23.9014 16.2219 4.58076 TIMING: 49000 CPU: 418.861, 0.00864434/step Wall: 418.861, 0.00864434/step, 0.122461 hours remaining, 3797.125000 MB of memory in use. ENERGY: 49000 1854.6176 10353.1226 6915.5366 72.7485 -67570.3627 -729.9790 0.0000 0.0000 21871.0357 -27233.2806 309.0706 -49104.3163 -27124.5875 311.5535 -220.1425 -210.6286 311070.5185 35.7332 35.1558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -97.0897 41.2927 20.3231 41.2927 52.7628 -250.592 20.3231 -250.592 248.206 GPRESSURE: 49500 -10.7491 -57.8175 -174.108 -37.8305 25.8467 -155.815 -89.3535 -45.8873 315.349 PRESSAVG: 49500 22.7996 34.2277 -47.2347 34.2277 -37.3156 4.57351 -47.2347 4.57351 -9.62863 GPRESSAVG: 49500 23.1859 32.0398 -47.593 32.2945 -37.5211 3.7451 -45.8494 4.22209 -9.37666 TIMING: 49500 CPU: 423.1, 0.00847701/step Wall: 423.1, 0.00847702/step, 0.118914 hours remaining, 3797.125000 MB of memory in use. ENERGY: 49500 1915.4311 10392.3776 6863.2123 87.7791 -67598.5541 -686.3634 0.0000 0.0000 21903.5668 -27122.5507 309.5304 -49026.1175 -26958.1139 311.1934 67.9596 110.1489 311251.1603 -8.0482 -7.9040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 426.595 LDB: ============== END OF LOAD BALANCING =============== 426.596 LDB: =============== DONE WITH MIGRATION ================ 426.596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 426.932 LDB: Largest compute 2947 load 0.037116 is 12.5% of average load 0.297446 LDB: Average compute 0.010240 is 3.4% of average load 0.297446 LDB: TIME 426.935 LOAD: AVG 0.297446 MAX 0.323242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 426.938 LOAD: AVG 0.297446 MAX 0.323242 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 426.942 LOAD: AVG 0.297446 MAX 0.313679 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 426.944 LDB: =============== DONE WITH MIGRATION ================ 426.947 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 -179.383 491.4 217.494 491.4 143.795 -23.1381 217.494 -23.1381 -607.054 GPRESSURE: 50000 -69.1105 433.203 268.783 457.615 70.3616 -95.4884 249.366 139.984 -613.322 PRESSAVG: 50000 -8.8224 -3.76938 17.3279 -3.76938 -9.01843 16.4966 17.3279 16.4966 -12.8324 GPRESSAVG: 50000 -10.5922 -5.32837 20.2128 -2.09496 -11.255 15.8176 15.461 17.9616 -11.3312 TIMING: 50000 CPU: 427.313, 0.00842691/step Wall: 427.313, 0.00842691/step, 0.11704 hours remaining, 3797.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 1870.5815 10238.3248 6863.9342 74.5525 -67870.8384 -563.1804 0.0000 0.0000 22101.8551 -27284.7708 312.3325 -49386.6258 -27003.2941 310.1087 -214.2138 -204.0237 311337.1940 -10.2244 -11.0594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 699.501 -58.3818 -219.419 -58.3818 655.121 -130.565 -219.419 -130.565 283.253 GPRESSURE: 50500 780.323 1.45523 -218.494 -141.634 623.493 -196.997 -141.438 137.17 244.509 PRESSAVG: 50500 2.5264 -19.6239 -58.3729 -19.6239 68.1101 2.3288 -58.3729 2.3288 -2.31573 GPRESSAVG: 50500 2.81952 -21.0099 -57.9656 -19.3712 68.3404 2.152 -59.6407 2.99468 -3.07767 TIMING: 50500 CPU: 431.544, 0.00846142/step Wall: 431.544, 0.00846143/step, 0.116345 hours remaining, 3797.125000 MB of memory in use. ENERGY: 50500 1840.6338 10429.1772 6886.7972 91.2310 -67797.6597 -489.8840 0.0000 0.0000 21668.9808 -27370.7237 306.2153 -49039.7045 -27351.7221 311.5063 545.9585 549.4413 310170.7837 22.7736 22.6941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 40.328 71.4726 544.59 71.4726 -195.67 -64.067 544.59 -64.067 -207.139 GPRESSURE: 51000 -31.3336 71.6822 676.736 159.877 -1.09604 21.6337 578.062 -79.6179 -151.897 PRESSAVG: 51000 63.8326 39.8358 -22.4141 39.8358 66.3422 -26.3123 -22.4141 -26.3123 24.0993 GPRESSAVG: 51000 63.2969 41.8872 -21.4684 40.2867 68.7046 -27.8907 -21.5793 -26.3279 24.5665 TIMING: 51000 CPU: 435.778, 0.00846793/step Wall: 435.778, 0.00846793/step, 0.115258 hours remaining, 3797.125000 MB of memory in use. ENERGY: 51000 1906.4562 10315.1356 6825.5635 77.8792 -67661.0560 -653.7685 0.0000 0.0000 22009.6640 -27180.1261 311.0297 -49189.7901 -26908.5117 309.9018 -120.8268 -61.4422 309699.0648 51.4247 52.1893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 440.142 LDB: ============== END OF LOAD BALANCING =============== 440.142 LDB: =============== DONE WITH MIGRATION ================ 440.143 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 440.486 LDB: Largest compute 2942 load 0.039058 is 13.2% of average load 0.296118 LDB: Average compute 0.010222 is 3.5% of average load 0.296118 LDB: TIME 440.488 LOAD: AVG 0.296118 MAX 0.327573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 440.491 LOAD: AVG 0.296118 MAX 0.327573 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 440.495 LOAD: AVG 0.296118 MAX 0.31234 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 440.498 LDB: =============== DONE WITH MIGRATION ================ 440.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 408.588 -7.81568 564.774 -7.81568 -65.026 115.646 564.774 115.646 -224.182 GPRESSURE: 51500 405.651 -185.423 472.65 -13.6498 -43.0979 71.776 430.709 148.805 -210.377 PRESSAVG: 51500 62.9823 18.8374 -18.3436 18.8374 47.3787 -18.589 -18.3436 -18.589 -7.33852 GPRESSAVG: 51500 62.5715 18.774 -18.9751 16.3017 48.317 -22.0028 -21.2323 -17.5589 -9.45469 TIMING: 51500 CPU: 440.09, 0.00862515/step Wall: 440.09, 0.00862515/step, 0.1162 hours remaining, 3797.125000 MB of memory in use. ENERGY: 51500 1848.6600 10263.4396 6923.0669 85.1543 -68190.3348 -374.4479 0.0000 0.0000 21953.6414 -27490.8206 310.2380 -49444.4620 -27310.0030 310.2382 39.7931 50.7255 310595.1759 34.3408 33.8113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 -556.914 88.5955 -202.686 88.5955 -397.6 255.341 -202.686 255.341 -920.235 GPRESSURE: 52000 -561.486 207.313 -479.824 72.1866 -441.177 263.938 -201.444 436.014 -798.557 PRESSAVG: 52000 58.9388 2.79276 -30.3822 2.79276 40.8 48.0991 -30.3822 48.0991 -16.914 GPRESSAVG: 52000 58.7171 2.69726 -28.2361 1.90443 40.6907 45.6241 -29.2772 49.1742 -17.3089 TIMING: 52000 CPU: 444.318, 0.00845504/step Wall: 444.318, 0.00845504/step, 0.112734 hours remaining, 3797.125000 MB of memory in use. ENERGY: 52000 1839.1531 10333.5106 6929.3600 84.8406 -67534.5810 -934.7105 0.0000 0.0000 21908.2727 -27374.1545 309.5969 -49282.4271 -27160.3532 310.0362 -624.9159 -600.4066 310901.1956 27.6083 27.3663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -152.282 -173.183 -146.937 -173.183 -305.667 -260.621 -146.937 -260.621 -297.876 GPRESSURE: 52500 8.28061 -64.9908 -193.995 -141.228 -244.814 -286.511 -246.414 -144.284 -368.959 PRESSAVG: 52500 50.9937 28.8971 -38.9754 28.8971 -129.773 2.2861 -38.9754 2.2861 4.30483 GPRESSAVG: 52500 52.1695 28.6223 -38.3474 25.7783 -127.098 3.94963 -40.5111 -0.767112 4.08064 TIMING: 52500 CPU: 448.548, 0.00846008/step Wall: 448.548, 0.00846008/step, 0.111626 hours remaining, 3797.125000 MB of memory in use. ENERGY: 52500 1885.3101 10427.8711 6912.4062 82.8709 -67608.5748 -859.5504 0.0000 0.0000 22018.2188 -27141.4480 311.1506 -49159.6668 -26980.2133 310.0850 -251.9419 -201.8307 310832.2774 -24.8249 -23.6160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 453.741 LDB: ============== END OF LOAD BALANCING =============== 453.741 LDB: =============== DONE WITH MIGRATION ================ 453.742 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 454.079 LDB: Largest compute 2942 load 0.041615 is 14.1% of average load 0.296098 LDB: Average compute 0.010226 is 3.5% of average load 0.296098 LDB: TIME 454.082 LOAD: AVG 0.296098 MAX 0.322516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 454.084 LOAD: AVG 0.296098 MAX 0.322516 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 454.088 LOAD: AVG 0.296098 MAX 0.312338 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 454.091 LDB: =============== DONE WITH MIGRATION ================ 454.094 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -201.509 -124.346 -354.36 -124.346 451.689 -77.9888 -354.36 -77.9888 999.261 GPRESSURE: 53000 -108.788 -129.147 -249.316 -64.9701 436.105 -155.334 -265.794 -54.3003 920.541 PRESSAVG: 53000 79.0885 17.1594 14.57 17.1594 -18.3299 28.7836 14.57 28.7836 -2.64278 GPRESSAVG: 53000 76.6888 17.8399 16.5727 15.4546 -17.4126 30.2182 11.7063 30.1694 -2.23951 TIMING: 53000 CPU: 452.851, 0.00860553/step Wall: 452.851, 0.00860553/step, 0.11235 hours remaining, 3797.125000 MB of memory in use. ENERGY: 53000 1863.6925 10402.8400 6908.6921 94.7933 -67899.6538 -452.1306 0.0000 0.0000 21864.6454 -27217.1211 308.9803 -49081.7665 -27133.3093 311.5959 416.4803 415.9526 310545.7341 19.3719 19.0122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -98.74 274.429 190.596 274.429 -249.595 12.6926 190.596 12.6926 231.302 GPRESSURE: 53500 -110.884 296.663 276.77 344.491 -113.707 197.672 154.442 -98.1663 265.174 PRESSAVG: 53500 64.4576 33.5545 29.3977 33.5545 87.9678 -26.146 29.3977 -26.146 6.92819 GPRESSAVG: 53500 64.9671 32.0985 28.2885 35.026 86.9191 -25.0564 28.8699 -28.6388 7.43599 TIMING: 53500 CPU: 457.045, 0.00838775/step Wall: 457.045, 0.00838775/step, 0.108342 hours remaining, 3803.125000 MB of memory in use. ENERGY: 53500 1887.9562 10360.5075 6918.6160 77.8815 -67954.6997 -530.0414 0.0000 0.0000 21907.1800 -27332.5999 309.5814 -49239.7799 -27162.3899 310.8416 -39.0108 13.5273 310705.4989 53.1179 53.1074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 146.049 48.3509 118.372 48.3509 -125.586 -463.396 118.372 -463.396 -533.109 GPRESSURE: 54000 91.0897 5.34095 240.065 -138.357 -81.6756 -533.895 74.644 -455.363 -498.935 PRESSAVG: 54000 33.5433 34.4802 -20.9988 34.4802 67.8044 -53.8724 -20.9988 -53.8724 12.5675 GPRESSAVG: 54000 33.9739 33.6211 -21.8428 32.0475 66.8889 -55.3754 -22.6049 -54.283 9.07559 TIMING: 54000 CPU: 461.284, 0.00847802/step Wall: 461.284, 0.00847802/step, 0.10833 hours remaining, 3803.125000 MB of memory in use. ENERGY: 54000 1858.3619 10305.6972 6904.4346 85.8554 -67695.5851 -686.6245 0.0000 0.0000 21872.5095 -27355.3510 309.0915 -49227.8605 -27358.8133 310.2719 -170.8820 -163.1736 310208.4866 37.9717 36.6461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 -91.0871 -351.051 -31.7132 -351.051 190.701 -160.132 -31.7132 -160.132 -578.24 GPRESSURE: 54500 -327.087 -477.626 56.4688 -388.7 276.574 -125.944 181.077 -161.695 -409.467 PRESSAVG: 54500 7.29357 18.0251 2.5932 18.0251 66.7931 1.58955 2.5932 1.58955 5.52107 GPRESSAVG: 54500 8.056 16.1936 1.5267 18.7383 66.945 3.43745 1.06795 1.54116 6.88234 TIMING: 54500 CPU: 465.518, 0.00846956/step Wall: 465.518, 0.00846956/step, 0.107046 hours remaining, 3803.125000 MB of memory in use. ENERGY: 54500 1844.7408 10278.5594 6904.4441 79.6648 -67640.0014 -823.5388 0.0000 0.0000 21868.2184 -27487.9127 309.0308 -49356.1310 -27323.4800 309.2883 -159.5421 -153.3266 310472.1303 26.5359 27.2945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 467.334 LDB: ============== END OF LOAD BALANCING =============== 467.334 LDB: =============== DONE WITH MIGRATION ================ 467.335 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 467.673 LDB: Largest compute 131 load 0.040164 is 13.5% of average load 0.297370 LDB: Average compute 0.010247 is 3.4% of average load 0.297370 LDB: TIME 467.675 LOAD: AVG 0.29737 MAX 0.324194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3803.12 MB LDB: TIME 467.678 LOAD: AVG 0.29737 MAX 0.324194 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: TIME 467.682 LOAD: AVG 0.29737 MAX 0.313702 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: ============== END OF LOAD BALANCING =============== 467.684 LDB: =============== DONE WITH MIGRATION ================ 467.686 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 55000 TO 310 KELVIN. PRESSURE: 55000 18.2409 -126.099 -125.004 -126.099 -64.6209 109.845 -125.004 109.845 597.003 GPRESSURE: 55000 -25.9948 -76.0158 -259.014 -259.904 156.049 85.1122 -164.863 -17.5379 522.1 PRESSAVG: 55000 28.0778 -6.8002 33.296 -6.8002 114.302 -9.71527 33.296 -9.71527 0.617519 GPRESSAVG: 55000 27.3927 -8.36827 35.3253 -9.06246 115.247 -6.84644 31.2896 -10.394 -0.308946 TIMING: 55000 CPU: 469.927, 0.00881764/step Wall: 469.927, 0.00881764/step, 0.110221 hours remaining, 3803.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55000 1875.1320 10388.4705 6936.6957 80.8084 -67920.2621 -531.7022 0.0000 0.0000 22025.9306 -27144.9271 311.2595 -49170.8577 -26890.4664 310.1803 183.5410 217.3849 310270.8583 47.6656 47.4435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -133.935 254.129 -82.2731 254.129 -51.5858 -30.2208 -82.2731 -30.2208 -34.7383 GPRESSURE: 55500 -33.4663 144.914 -3.38821 112.224 -37.6265 -55.9551 44.0399 9.8575 -130.809 PRESSAVG: 55500 -35.6432 -9.91118 38.7147 -9.91118 117.093 12.814 38.7147 12.814 12.5464 GPRESSAVG: 55500 -36.7485 -14.0831 39.706 -10.2875 115.597 13.4156 38.0745 13.1116 11.865 TIMING: 55500 CPU: 474.174, 0.00849345/step Wall: 474.174, 0.00849345/step, 0.104989 hours remaining, 3803.125000 MB of memory in use. ENERGY: 55500 1857.4785 10353.9378 6954.6879 93.6164 -67977.2704 -608.2678 0.0000 0.0000 21924.0527 -27401.7648 309.8199 -49325.8176 -27224.7112 310.1830 -73.4197 -67.3006 310480.2694 31.3321 30.2380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 745.624 -163.708 14.3395 -163.708 424.061 234.538 14.3395 234.538 264.656 GPRESSURE: 56000 564.347 -214.411 129.829 -150.253 520.519 -63.1519 -53.4633 215.665 328.525 PRESSAVG: 56000 -27.6698 -52.8624 -6.7136 -52.8624 -2.5155 48.6625 -6.7136 48.6625 1.14858 GPRESSAVG: 56000 -29.2395 -53.1308 -9.67389 -53.7233 -1.7963 49.0754 -5.05496 49.6551 2.23303 TIMING: 56000 CPU: 478.442, 0.00853715/step Wall: 478.442, 0.00853715/step, 0.104343 hours remaining, 3803.125000 MB of memory in use. ENERGY: 56000 1836.6750 10270.7806 6856.0298 92.1304 -67884.3382 -509.2879 0.0000 0.0000 21678.0696 -27659.9408 306.3437 -49338.0103 -27609.5904 310.6318 478.1138 471.1300 311452.7316 -9.6789 -9.6009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 481.1 LDB: ============== END OF LOAD BALANCING =============== 481.101 LDB: =============== DONE WITH MIGRATION ================ 481.102 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 481.437 LDB: Largest compute 131 load 0.039082 is 13.2% of average load 0.296996 LDB: Average compute 0.010244 is 3.4% of average load 0.296996 LDB: TIME 481.44 LOAD: AVG 0.296996 MAX 0.325444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3803.12 MB LDB: TIME 481.442 LOAD: AVG 0.296996 MAX 0.325444 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: TIME 481.446 LOAD: AVG 0.296996 MAX 0.313201 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: ============== END OF LOAD BALANCING =============== 481.448 LDB: =============== DONE WITH MIGRATION ================ 481.45 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 224.761 -405.99 -191.997 -405.99 -5.50461 23.4071 -191.997 23.4071 182.843 GPRESSURE: 56500 365.001 -399.495 -20.8503 -437.304 -53.5276 -135.772 -166.068 -142.425 209.667 PRESSAVG: 56500 29.8284 -23.0251 -64.6709 -23.0251 -12.7205 -2.90662 -64.6709 -2.90662 -1.62044 GPRESSAVG: 56500 28.3448 -24.9936 -63.0162 -22.0032 -13.31 -1.30373 -64.0145 -3.64423 -2.82687 TIMING: 56500 CPU: 482.674, 0.00846235/step Wall: 482.674, 0.00846235/step, 0.102253 hours remaining, 3803.125000 MB of memory in use. ENERGY: 56500 1867.0852 10281.0327 6839.5527 91.2895 -67647.9444 -701.2675 0.0000 0.0000 21961.0645 -27309.1873 310.3429 -49270.2517 -27174.9893 309.0253 134.0332 173.7132 309974.9994 5.1625 4.0693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 -15.9629 58.5874 141.271 58.5874 626.324 -52.7519 141.271 -52.7519 -511.825 GPRESSURE: 57000 202.025 125.285 172.655 3.142 369.484 -92.8745 67.148 -31.8333 -437.186 PRESSAVG: 57000 -46.9709 35.921 -75.2148 35.921 32.978 34.4314 -75.2148 34.4314 -6.24514 GPRESSAVG: 57000 -46.0618 39.5653 -76.2149 34.7374 33.7564 33.646 -75.8741 33.6492 -7.92333 TIMING: 57000 CPU: 486.929, 0.00851133/step Wall: 486.929, 0.00851133/step, 0.101663 hours remaining, 3809.125000 MB of memory in use. ENERGY: 57000 1885.4325 10396.6535 6866.7996 74.6799 -67750.1893 -740.8767 0.0000 0.0000 21847.3806 -27420.1198 308.7364 -49267.5004 -27339.6089 310.9688 32.8453 44.7744 310138.3692 -6.7460 -6.7429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 -129.631 7.28788 223.394 7.28788 153.417 16.5934 223.394 16.5934 387.915 GPRESSURE: 57500 18.8766 -47.7303 165.048 -5.92431 61.1898 -14.2805 267.167 80.5176 326.442 PRESSAVG: 57500 -62.8286 -30.5112 7.30324 -30.5112 45.866 10.9898 7.30324 10.9898 -7.23693 GPRESSAVG: 57500 -62.723 -28.0723 6.23094 -30.2237 44.8808 11.8748 8.55693 11.2211 -7.95119 TIMING: 57500 CPU: 491.163, 0.00846788/step Wall: 491.163, 0.00846788/step, 0.099968 hours remaining, 3809.125000 MB of memory in use. ENERGY: 57500 1894.8611 10244.0560 6895.7559 85.2768 -67714.8346 -868.0971 0.0000 0.0000 21786.1634 -27676.8185 307.8713 -49462.9819 -27592.5864 309.7564 137.2339 135.5028 310101.9774 -8.0665 -8.5978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 494.682 LDB: ============== END OF LOAD BALANCING =============== 494.682 LDB: =============== DONE WITH MIGRATION ================ 494.683 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 495.022 LDB: Largest compute 131 load 0.041798 is 14.1% of average load 0.296584 LDB: Average compute 0.010228 is 3.4% of average load 0.296584 LDB: TIME 495.025 LOAD: AVG 0.296584 MAX 0.326512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 495.027 LOAD: AVG 0.296584 MAX 0.326512 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 495.033 LOAD: AVG 0.296584 MAX 0.312843 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 495.035 LDB: =============== DONE WITH MIGRATION ================ 495.037 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 58000 TO 310 KELVIN. PRESSURE: 58000 -468.736 -366.75 254.381 -366.75 29.8669 56.4074 254.381 56.4074 773.963 GPRESSURE: 58000 -432.781 -444.923 199.714 -184.449 230.097 -3.87428 138.26 -122.418 673.037 PRESSAVG: 58000 -49.7356 -47.7524 36.9702 -47.7524 73.2228 -4.43919 36.9702 -4.43919 5.27836 GPRESSAVG: 58000 -48.7835 -45.3686 37.0703 -47.8535 75.0223 -6.31636 38.1524 -5.19664 4.15458 TIMING: 58000 CPU: 495.429, 0.00853068/step Wall: 495.429, 0.00853068/step, 0.0995246 hours remaining, 3809.125000 MB of memory in use. ENERGY: 58000 1864.1685 10261.8990 6848.6734 74.9908 -67816.5099 -577.0831 0.0000 0.0000 22043.9892 -27299.8721 311.5147 -49343.8613 -26975.5879 307.9495 111.6980 156.7843 311125.9794 9.5885 10.1311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -305.856 -291.497 -105.692 -291.497 -223.165 332.517 -105.692 332.517 25.9849 GPRESSURE: 58500 -256.366 -402.534 -55.4093 -405.439 -281.192 198.263 -28.9397 562.83 157.261 PRESSAVG: 58500 -196.708 -15.5201 -31.5041 -15.5201 -13.3447 1.08988 -31.5041 1.08988 5.32255 GPRESSAVG: 58500 -197.852 -17.9575 -30.2647 -19.7143 -14.5013 -0.0938893 -31.8158 2.80147 5.2395 TIMING: 58500 CPU: 499.629, 0.00840166/step Wall: 499.629, 0.00840166/step, 0.0968525 hours remaining, 3809.125000 MB of memory in use. ENERGY: 58500 1855.5810 10363.5142 6901.9014 90.8308 -67610.2713 -888.0137 0.0000 0.0000 22048.1131 -27238.3444 311.5730 -49286.4576 -26987.2124 309.2704 -167.6785 -126.7656 310660.5269 -68.2433 -69.0380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 -188.997 -186.284 -124.494 -186.284 -20.0136 101.01 -124.494 101.01 753.307 GPRESSURE: 59000 -107.054 -137.35 -62.1421 -287.51 -37.3451 -2.84557 -234.698 147.584 753.187 PRESSAVG: 59000 -128.733 -87.1058 1.24682 -87.1058 -58.4049 -16.9811 1.24682 -16.9811 5.04969 GPRESSAVG: 59000 -128.66 -86.3369 3.03576 -86.827 -56.7947 -18.5583 0.518877 -18.1311 6.36678 TIMING: 59000 CPU: 503.946, 0.00863382/step Wall: 503.946, 0.00863382/step, 0.0983296 hours remaining, 3809.125000 MB of memory in use. ENERGY: 59000 1852.7386 10315.0184 6861.5682 71.4104 -67859.3991 -629.3157 0.0000 0.0000 22142.0223 -27245.9569 312.9001 -49387.9792 -27015.8614 310.1025 181.4321 202.9292 310115.8676 -60.6960 -59.6958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 508.282 LDB: ============== END OF LOAD BALANCING =============== 508.282 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 508.284 LDB: ============= START OF LOAD BALANCING ============== 508.62 LDB: Largest compute 2942 load 0.040732 is 13.7% of average load 0.297646 LDB: Average compute 0.010243 is 3.4% of average load 0.297646 LDB: TIME 508.623 LOAD: AVG 0.297646 MAX 0.320036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 508.626 LOAD: AVG 0.297646 MAX 0.320036 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 508.629 LOAD: AVG 0.297646 MAX 0.313979 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 508.632 LDB: =============== DONE WITH MIGRATION ================ 508.634 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -262.911 -130.7 361.92 -130.7 -63.8932 -176.366 361.92 -176.366 -571.134 GPRESSURE: 59500 -258.477 -301.514 351.574 -154.222 -92.8499 -77.7202 292.887 -32.0706 -533.022 PRESSAVG: 59500 -101.283 -74.6666 -15.1648 -74.6666 -22.4848 -34.9577 -15.1648 -34.9577 1.13265 GPRESSAVG: 59500 -100.349 -74.4667 -15.5252 -72.8779 -22.5833 -32.3801 -16.1121 -33.6351 0.865073 TIMING: 59500 CPU: 508.169, 0.00844578/step Wall: 508.169, 0.00844578/step, 0.0950151 hours remaining, 3809.125000 MB of memory in use. ENERGY: 59500 1898.4426 10280.5642 6926.5692 85.5434 -67891.4205 -704.2247 0.0000 0.0000 21743.4897 -27661.0361 307.2682 -49404.5257 -27675.5004 311.1107 -299.3128 -294.7830 309429.3271 -40.8785 -40.6890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 -186.538 93.1656 -170.259 93.1656 -167.259 -546.158 -170.259 -546.158 642.195 GPRESSURE: 60000 -24.8136 18.6377 -35.2819 -63.0009 -222.568 -535.549 -84.9693 -268.012 519.627 PRESSAVG: 60000 -102.839 -81.6666 39.1569 -81.6666 -17.2367 52.5152 39.1569 52.5152 3.55755 GPRESSAVG: 60000 -101.534 -80.1168 39.3467 -81.9782 -18.7766 52.044 42.204 54.6585 2.36097 TIMING: 60000 CPU: 512.416, 0.00849377/step Wall: 512.416, 0.00849377/step, 0.0943752 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 1844.9178 10185.2822 6896.9184 84.7941 -67797.4390 -730.5529 0.0000 0.0000 21897.4353 -27618.6442 309.4437 -49516.0795 -27419.1952 307.8801 96.1325 90.7482 309651.3506 -38.8393 -39.3165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 128.949 277.034 66.8685 277.034 -125.155 448.173 66.8685 448.173 -432.548 GPRESSURE: 60500 90.6879 384.428 133.44 347.328 -116.931 524.438 123.321 250.723 -365.267 PRESSAVG: 60500 -90.6738 -34.732 32.4994 -34.732 13.4365 37.5465 32.4994 37.5465 6.08779 GPRESSAVG: 60500 -92.1586 -33.174 30.3189 -33.9215 10.9047 37.1626 32.8404 36.3862 7.4916 TIMING: 60500 CPU: 516.634, 0.00843566/step Wall: 516.634, 0.00843566/step, 0.0925579 hours remaining, 3809.125000 MB of memory in use. ENERGY: 60500 1861.2600 10296.6461 6914.5536 81.1243 -67990.6023 -593.8732 0.0000 0.0000 21855.2362 -27575.6553 308.8474 -49430.8915 -27459.3663 308.7087 -142.9180 -130.5033 310502.8525 -23.7165 -24.5874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 521.848 LDB: ============== END OF LOAD BALANCING =============== 521.848 LDB: =============== DONE WITH MIGRATION ================ 521.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 522.188 LDB: Largest compute 842 load 0.041189 is 13.8% of average load 0.297647 LDB: Average compute 0.010288 is 3.5% of average load 0.297647 LDB: TIME 522.191 LOAD: AVG 0.297647 MAX 0.324658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 522.194 LOAD: AVG 0.297647 MAX 0.324658 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 522.197 LOAD: AVG 0.297647 MAX 0.313789 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 522.199 LDB: =============== DONE WITH MIGRATION ================ 522.202 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 -227.53 66.0102 -234.948 66.0102 -244.826 -181.938 -234.948 -181.938 305.237 GPRESSURE: 61000 -238.513 209.289 -280.996 157.47 -87.2479 -219.19 -88.6158 28.3174 247.312 PRESSAVG: 61000 0.753938 -28.33 16.8405 -28.33 45.1552 -11.8703 16.8405 -11.8703 0.368343 GPRESSAVG: 61000 -0.10815 -29.866 16.693 -28.7742 43.3056 -12.8985 16.4969 -11.6439 2.12355 TIMING: 61000 CPU: 520.963, 0.00865914/step Wall: 520.963, 0.00865914/step, 0.0938073 hours remaining, 3809.125000 MB of memory in use. ENERGY: 61000 1852.2639 10369.6828 6907.1586 70.9702 -67967.0294 -636.7711 0.0000 0.0000 21758.7817 -27644.9433 307.4843 -49403.7250 -27515.3441 308.7205 -55.7063 -26.1495 309201.2452 15.4258 15.1070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 54.7715 -81.4782 472.018 -81.4782 0.40612 318.092 472.018 318.092 259.34 GPRESSURE: 61500 -12.318 125.686 435.218 -102.117 -1.02847 275.004 438.775 557.442 380.634 PRESSAVG: 61500 -54.4885 -32.1912 -15.8787 -32.1912 18.0162 14.062 -15.8787 14.062 -14.9763 GPRESSAVG: 61500 -55.6888 -31.6462 -13.6025 -32.1161 17.829 13.7245 -16.914 14.7884 -15.5856 TIMING: 61500 CPU: 525.199, 0.00847011/step Wall: 525.199, 0.00847011/step, 0.0905831 hours remaining, 3809.125000 MB of memory in use. ENERGY: 61500 1888.2884 10437.5449 6921.4958 80.7054 -67641.5485 -768.4616 0.0000 0.0000 22041.7854 -27040.1901 311.4836 -49081.9755 -26835.7800 310.5114 104.8391 122.4292 310200.1311 -17.1495 -17.8151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 431.143 -127.588 220.338 -127.588 163.763 -19.8062 220.338 -19.8062 -253.702 GPRESSURE: 62000 313.242 -213.54 52.8995 48.3978 315.672 113.686 97.9355 10.3841 -246.254 PRESSAVG: 62000 -44.5569 -69.0827 -47.1394 -69.0827 -23.5584 26.0175 -47.1394 26.0175 -5.56624 GPRESSAVG: 62000 -43.8451 -68.758 -48.1409 -71.6108 -20.869 26.6896 -47.8374 28.4032 -6.74166 TIMING: 62000 CPU: 529.42, 0.00844274/step Wall: 529.42, 0.00844274/step, 0.0891178 hours remaining, 3809.125000 MB of memory in use. ENERGY: 62000 1856.3844 10212.6486 6870.3310 74.6653 -67699.6810 -715.6890 0.0000 0.0000 21938.1468 -27463.1938 310.0190 -49401.3406 -27294.8573 310.7626 113.7346 127.5533 310297.8204 -24.5605 -23.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 216.039 52.2196 -158.91 52.2196 -265.174 236.136 -158.91 236.136 -175.66 GPRESSURE: 62500 198.101 -46.0281 -176.386 142.252 -162.427 89.6681 -79.6829 113.435 -201.807 PRESSAVG: 62500 -30.0676 -47.0178 -50.6015 -47.0178 -59.1865 -7.4519 -50.6015 -7.4519 7.63245 GPRESSAVG: 62500 -29.5777 -46.2407 -50.6189 -46.7987 -61.4402 -8.85972 -53.9403 -7.86723 8.61526 TIMING: 62500 CPU: 533.69, 0.00853988/step Wall: 533.69, 0.00853988/step, 0.0889571 hours remaining, 3809.125000 MB of memory in use. ENERGY: 62500 1840.5612 10236.9025 6908.3005 89.0343 -67798.4296 -705.9171 0.0000 0.0000 22154.0114 -27275.5368 313.0695 -49429.5482 -26939.9329 308.8359 -74.9315 -55.3779 310338.0512 -27.2072 -27.4676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 535.506 LDB: ============== END OF LOAD BALANCING =============== 535.506 LDB: =============== DONE WITH MIGRATION ================ 535.507 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 535.847 LDB: Largest compute 798 load 0.039299 is 13.2% of average load 0.297233 LDB: Average compute 0.010240 is 3.4% of average load 0.297233 LDB: TIME 535.85 LOAD: AVG 0.297233 MAX 0.336954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 535.852 LOAD: AVG 0.297233 MAX 0.336954 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 535.856 LOAD: AVG 0.297233 MAX 0.313447 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 535.859 LDB: =============== DONE WITH MIGRATION ================ 535.861 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 63000 TO 310 KELVIN. PRESSURE: 63000 54.1453 -226.693 542.833 -226.693 -143.683 112.031 542.833 112.031 639.099 GPRESSURE: 63000 167.463 -316.763 411.004 -342.497 -67.3143 -33.9545 389.739 158.048 483.104 PRESSAVG: 63000 87.0339 -0.532685 -82.5998 -0.532685 -4.31358 -2.14367 -82.5998 -2.14367 3.02255 GPRESSAVG: 63000 87.4798 0.870259 -80.8216 -1.68657 -5.14897 -1.04626 -83.9021 -2.72992 3.77144 TIMING: 63000 CPU: 538.019, 0.00865795/step Wall: 538.019, 0.00865795/step, 0.0889845 hours remaining, 3809.125000 MB of memory in use. ENERGY: 63000 1912.6783 10218.4216 6917.0793 85.3120 -68124.5678 -457.4099 0.0000 0.0000 21761.8618 -27686.6247 307.5279 -49448.4865 -27652.8477 310.4562 183.1870 194.4173 309018.3324 28.5809 28.7008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 -46.6312 -42.8848 114.647 -42.8848 139.73 206.262 114.647 206.262 177.807 GPRESSURE: 63500 118.767 176.433 10.9831 -138.81 128.2 401.396 113.024 83.4114 52.849 PRESSAVG: 63500 65.4555 -32.8946 -50.7562 -32.8946 6.06424 -2.53764 -50.7562 -2.53764 5.60708 GPRESSAVG: 63500 65.1785 -31.9141 -52.2445 -34.7508 7.05822 -4.39755 -49.206 -1.04754 5.09172 TIMING: 63500 CPU: 542.272, 0.00850596/step Wall: 542.272, 0.00850595/step, 0.0862409 hours remaining, 3809.125000 MB of memory in use. ENERGY: 63500 1897.2474 10278.8246 6882.5184 76.3414 -68018.4441 -602.1932 0.0000 0.0000 21663.1169 -27822.5886 306.1324 -49485.7055 -27729.7560 308.7464 90.3019 99.9387 308438.6254 25.7090 25.7761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 64000 TO 310 KELVIN. PRESSURE: 64000 196.645 162.691 -13.4916 162.691 -50.5413 73.3768 -13.4916 73.3768 -31.5007 GPRESSURE: 64000 158.089 11.4874 35.495 256.762 97.7813 112.414 58.795 154.006 -70.0464 PRESSAVG: 64000 135.443 10.978 -8.02853 10.978 126.199 22.9295 -8.02853 22.9295 13.1985 GPRESSAVG: 64000 134.654 10.6861 -6.71165 9.75405 125.871 21.6306 -9.23683 26.1486 14.3875 TIMING: 64000 CPU: 546.559, 0.00857494/step Wall: 546.559, 0.00857494/step, 0.0857494 hours remaining, 3809.125000 MB of memory in use. ENERGY: 64000 1835.8481 10360.1526 6898.3411 89.9622 -67866.1653 -836.1995 0.0000 0.0000 21945.1051 -27572.9558 310.1174 -49518.0609 -27347.1463 308.5155 38.2010 61.9414 308741.6816 91.6135 91.6375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 549.225 LDB: ============== END OF LOAD BALANCING =============== 549.226 LDB: =============== DONE WITH MIGRATION ================ 549.227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 549.568 LDB: Largest compute 798 load 0.038120 is 12.8% of average load 0.298325 LDB: Average compute 0.010298 is 3.5% of average load 0.298325 LDB: TIME 549.571 LOAD: AVG 0.298325 MAX 0.336433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 549.573 LOAD: AVG 0.298325 MAX 0.336433 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 549.577 LOAD: AVG 0.298325 MAX 0.314607 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 549.579 LDB: =============== DONE WITH MIGRATION ================ 549.582 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -16.0966 -124.943 438.577 -124.943 287.072 5.79848 438.577 5.79848 441.633 GPRESSURE: 64500 -30.8392 -192.278 450.649 -149.611 340.634 -161.716 324.245 277.658 522.308 PRESSAVG: 64500 13.5871 -1.21447 -15.7597 -1.21447 17.0608 -2.05596 -15.7597 -2.05596 -3.92338 GPRESSAVG: 64500 13.7341 0.446631 -15.722 -3.0262 16.4344 -2.49664 -16.349 -3.29458 -1.15613 TIMING: 64500 CPU: 550.806, 0.00849378/step Wall: 550.806, 0.00849377/step, 0.083758 hours remaining, 3809.125000 MB of memory in use. ENERGY: 64500 1783.2402 10407.4022 6926.5815 85.5262 -67787.7078 -693.0679 0.0000 0.0000 21942.3798 -27335.6459 310.0788 -49278.0257 -27122.4002 309.5384 237.5361 277.3676 309491.8100 8.9082 9.6708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 13.5627 -446.183 372.87 -446.183 353.247 -26.2766 372.87 -26.2766 24.7521 GPRESSURE: 65000 82.0793 -476.375 306.82 -339.27 271.917 -6.74119 347.424 49.9584 152.793 PRESSAVG: 65000 16.9448 -8.92627 -11.019 -8.92627 7.58918 -1.67995 -11.019 -1.67995 9.80585 GPRESSAVG: 65000 18.2822 -8.25329 -10.2374 -8.5442 8.39972 -2.38533 -13.2525 -1.70593 11.9915 TIMING: 65000 CPU: 555.086, 0.00856021/step Wall: 555.086, 0.00856021/step, 0.0832243 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65000 1886.8949 10299.2931 6920.7844 94.2893 -67866.0912 -598.2693 0.0000 0.0000 21932.7981 -27330.3007 309.9434 -49263.0988 -27145.5373 310.0920 130.5205 168.9298 310703.0194 11.4466 12.8912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 372.954 -0.761215 -376.256 -0.761215 178.746 188.499 -376.256 188.499 185.449 GPRESSURE: 65500 414.513 -57.7894 -388.891 101.88 103.23 130.463 -245.468 303.766 277.762 PRESSAVG: 65500 55.5739 43.8952 -21.393 43.8952 -44.3417 -33.8508 -21.393 -33.8508 -10.7948 GPRESSAVG: 65500 56.1344 44.4982 -23.0148 40.7602 -44.3863 -38.0846 -18.144 -34.0278 -9.404 TIMING: 65500 CPU: 559.319, 0.00846522/step Wall: 559.319, 0.00846522/step, 0.0811251 hours remaining, 3809.125000 MB of memory in use. ENERGY: 65500 1834.6497 10250.2224 6858.0206 82.1389 -68046.1332 -411.5981 0.0000 0.0000 21925.6963 -27507.0033 309.8431 -49432.6996 -27337.0685 309.0993 245.7163 265.1685 309772.1286 0.1458 0.7814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 562.831 LDB: ============== END OF LOAD BALANCING =============== 562.831 LDB: =============== DONE WITH MIGRATION ================ 562.832 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 563.169 LDB: Largest compute 3347 load 0.038296 is 12.9% of average load 0.297761 LDB: Average compute 0.010260 is 3.4% of average load 0.297761 LDB: TIME 563.172 LOAD: AVG 0.297761 MAX 0.329761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 563.174 LOAD: AVG 0.297761 MAX 0.329761 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 563.18 LOAD: AVG 0.297761 MAX 0.314113 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 563.183 LDB: =============== DONE WITH MIGRATION ================ 563.186 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 -164.362 -324.272 -28.7781 -324.272 -22.2964 -159.162 -28.7781 -159.162 874.383 GPRESSURE: 66000 -131.562 -379.022 -23.0315 -187.854 48.9609 -209.071 106.8 -157.603 899.78 PRESSAVG: 66000 48.7994 -19.3763 -15.2698 -19.3763 56.4272 13.3219 -15.2698 13.3219 1.55301 GPRESSAVG: 66000 45.9767 -19.7049 -14.1872 -20.3096 58.7744 14.6149 -15.326 12.6701 2.03971 TIMING: 66000 CPU: 563.571, 0.00850513/step Wall: 563.571, 0.00850513/step, 0.0803263 hours remaining, 3809.125000 MB of memory in use. ENERGY: 66000 1885.4335 10324.3238 6932.6903 80.2847 -67887.8741 -586.1590 0.0000 0.0000 21849.8088 -27401.4919 308.7707 -49251.3007 -27334.8250 309.7233 229.2414 272.3930 309991.3574 35.5932 35.5969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 289.668 -250.753 10.418 -250.753 157.123 347.545 10.418 347.545 453.452 GPRESSURE: 66500 364.203 -216.127 -43.8023 -114.12 165.549 373.254 -116.743 232.089 453.093 PRESSAVG: 66500 5.11866 15.9868 -17.4792 15.9868 156.716 2.38721 -17.4792 2.38721 -2.75836 GPRESSAVG: 66500 7.65336 13.7672 -16.4786 15.6685 157.157 3.22174 -17.7558 4.06689 -2.371 TIMING: 66500 CPU: 567.778, 0.00841397/step Wall: 567.778, 0.00841397/step, 0.0782967 hours remaining, 3809.125000 MB of memory in use. ENERGY: 66500 1864.7424 10344.8291 6905.8809 79.0474 -68300.4043 -346.5024 0.0000 0.0000 21959.7705 -27492.6363 310.3246 -49452.4068 -27423.0960 311.2565 300.0811 327.6148 309379.7999 53.0254 54.1465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 -229.487 -72.2076 -114.969 -72.2076 -80.644 223.058 -114.969 223.058 263.629 GPRESSURE: 67000 -224.389 -252.068 -337.179 -48.2448 -54.0729 199.908 -22.4802 237.233 204.937 PRESSAVG: 67000 -27.113 0.946185 -61.238 0.946185 -24.1587 56.7451 -61.238 56.7451 -10.9437 GPRESSAVG: 67000 -27.3712 4.48365 -60.7818 1.09715 -25.3763 57.9436 -63.4908 59.7781 -11.4003 TIMING: 67000 CPU: 572.074, 0.00859177/step Wall: 572.074, 0.00859177/step, 0.0787579 hours remaining, 3809.125000 MB of memory in use. ENERGY: 67000 1878.9539 10271.9130 6913.3388 81.4965 -68156.1014 -439.9773 0.0000 0.0000 21939.2092 -27511.1671 310.0340 -49450.3764 -27455.7426 310.2680 -15.5007 -24.5082 310441.7173 -20.7385 -21.3826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 576.425 LDB: ============== END OF LOAD BALANCING =============== 576.425 LDB: =============== DONE WITH MIGRATION ================ 576.426 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 576.761 LDB: Largest compute 2942 load 0.038024 is 12.8% of average load 0.296607 LDB: Average compute 0.010215 is 3.4% of average load 0.296607 LDB: TIME 576.764 LOAD: AVG 0.296607 MAX 0.325933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 576.766 LOAD: AVG 0.296607 MAX 0.325933 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 576.772 LOAD: AVG 0.296607 MAX 0.312862 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 576.775 LDB: =============== DONE WITH MIGRATION ================ 576.778 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 42.8038 91.8441 191.859 91.8441 -549.702 -509.068 191.859 -509.068 -319.837 GPRESSURE: 67500 -60.2622 25.0436 174.393 73.3402 -433.981 -470.501 -73.7567 -426.365 -246.346 PRESSAVG: 67500 20.8945 32.9478 -38.0489 32.9478 -69.5153 15.5399 -38.0489 15.5399 12.124 GPRESSAVG: 67500 21.9342 32.1713 -38.8116 32.1205 -67.9316 17.2419 -38.1867 13.9783 12.5803 TIMING: 67500 CPU: 576.324, 0.00849848/step Wall: 576.324, 0.00849849/step, 0.0767224 hours remaining, 3809.125000 MB of memory in use. ENERGY: 67500 1820.5328 10246.0619 6912.2320 95.0763 -67869.5736 -603.5022 0.0000 0.0000 21956.0925 -27443.0803 310.2726 -49399.1728 -27261.0545 308.9549 -275.5785 -246.8628 310847.4033 -12.1656 -11.1390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 223.857 -149.721 258.548 -149.721 -746.035 92.5519 258.548 92.5519 -202.461 GPRESSURE: 68000 251.311 -115.674 232.162 -53.7943 -707.276 132.643 247.006 86.3509 -241.386 PRESSAVG: 68000 -21.9266 8.81576 18.2799 8.81576 13.3027 -38.9653 18.2799 -38.9653 0.574881 GPRESSAVG: 68000 -20.6305 9.49645 17.5773 7.63955 13.8508 -36.9609 17.3028 -37.9379 -0.0942869 TIMING: 68000 CPU: 580.694, 0.00874139/step Wall: 580.694, 0.00874139/step, 0.0777012 hours remaining, 3809.125000 MB of memory in use. ENERGY: 68000 1910.7636 10337.8113 6884.7929 79.6147 -67615.5042 -669.9298 0.0000 0.0000 21902.4778 -27169.9738 309.5150 -49072.4516 -27018.9155 310.5973 -241.5461 -232.4506 311645.1899 -2.6830 -2.2913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 -351.992 272.264 -110.122 272.264 -99.9971 239.461 -110.122 239.461 -211.291 GPRESSURE: 68500 -286.923 278.89 72.9084 120.466 -112.34 168.617 -43.1041 255.595 -193.9 PRESSAVG: 68500 19.1642 43.9296 -40.5293 43.9296 -19.8427 -70.9798 -40.5293 -70.9798 25.1287 GPRESSAVG: 68500 18.6757 44.6282 -40.7184 43.3243 -20.0832 -71.1317 -38.7428 -68.4679 25.4182 TIMING: 68500 CPU: 584.897, 0.0084052/step Wall: 584.897, 0.0084052/step, 0.0735455 hours remaining, 3809.125000 MB of memory in use. ENERGY: 68500 1893.7804 10259.7772 6875.7949 92.2856 -67970.8543 -470.5932 0.0000 0.0000 21831.9236 -27487.8858 308.5179 -49319.8094 -27463.2982 310.8154 -221.0934 -197.7211 311635.3809 8.1500 8.0036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 590.095 LDB: ============== END OF LOAD BALANCING =============== 590.095 LDB: =============== DONE WITH MIGRATION ================ 590.096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 590.435 LDB: Largest compute 842 load 0.036675 is 12.3% of average load 0.297295 LDB: Average compute 0.010235 is 3.4% of average load 0.297295 LDB: TIME 590.438 LOAD: AVG 0.297295 MAX 0.324557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 590.44 LOAD: AVG 0.297295 MAX 0.324557 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 590.444 LOAD: AVG 0.297295 MAX 0.313576 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 590.447 LDB: =============== DONE WITH MIGRATION ================ 590.45 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 -352.045 323.281 -246.167 323.281 -52.7298 -232.363 -246.167 -232.363 10.5945 GPRESSURE: 69000 -413.186 390.438 -249.235 46.1033 162.556 -118.747 -266.665 -295.834 15.0291 PRESSAVG: 69000 4.49281 91.0084 -76.5849 91.0084 -56.177 -33.2609 -76.5849 -33.2609 -6.46583 GPRESSAVG: 69000 5.0178 91.8241 -75.7404 91.0188 -55.3815 -31.841 -76.44 -32.1934 -6.20444 TIMING: 69000 CPU: 589.157, 0.00852064/step Wall: 589.157, 0.00852064/step, 0.0733722 hours remaining, 3809.125000 MB of memory in use. ENERGY: 69000 1841.0747 10313.2423 6883.2840 78.9929 -67966.9375 -624.7054 0.0000 0.0000 22068.8669 -27406.1820 311.8663 -49475.0489 -27137.5966 309.9461 -131.3934 -78.5334 311155.9248 -19.3834 -18.8560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 91.073 199.776 102.307 199.776 -329.688 -102.93 102.307 -102.93 -95.592 GPRESSURE: 69500 292.486 131.26 14.3909 391.237 -374.465 -60.6249 241.828 -119.243 -235.579 PRESSAVG: 69500 -2.75649 52.046 -80.5049 52.046 -36.5379 -85.3997 -80.5049 -85.3997 22.1838 GPRESSAVG: 69500 -5.21176 53.2081 -81.4495 50.5994 -36.512 -83.6588 -80.7255 -86.0967 20.5945 TIMING: 69500 CPU: 593.519, 0.00872413/step Wall: 593.519, 0.00872413/step, 0.0739127 hours remaining, 3809.125000 MB of memory in use. ENERGY: 69500 1860.2988 10375.2357 6873.8241 80.2166 -67958.4288 -550.2123 0.0000 0.0000 21871.4132 -27447.6527 309.0760 -49319.0658 -27332.9860 310.7429 -111.4023 -105.8526 312032.1747 -5.7035 -7.0431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 8.99311 -117.196 -53.5038 -117.196 232.067 -32.7619 -53.5038 -32.7619 515.239 GPRESSURE: 70000 192.23 -65.2005 136.197 -217.666 70.7684 69.4693 -280.281 -135.774 501.898 PRESSAVG: 70000 43.6919 -21.2891 -36.031 -21.2891 -9.73963 -4.67163 -36.031 -4.67163 16.6557 GPRESSAVG: 70000 43.4256 -21.8094 -36.2683 -21.9601 -8.99176 -7.26235 -35.9474 -3.67555 17.2529 TIMING: 70000 CPU: 597.823, 0.00860816/step Wall: 597.823, 0.00860816/step, 0.0717346 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 1877.7807 10313.9255 6913.2072 82.0348 -67636.4870 -735.7880 0.0000 0.0000 21995.0459 -27190.2810 310.8231 -49185.3269 -26937.3180 310.8133 252.0994 254.9655 310310.1396 16.8693 17.2289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 -372.96 149.227 -2.92221 149.227 -263.216 -307.402 -2.92221 -307.402 -285.036 GPRESSURE: 70500 -274.522 79.4605 -170.805 123.857 -305.003 -233.769 145.504 -141.343 -215.898 PRESSAVG: 70500 -91.6827 -22.0956 7.80325 -22.0956 -42.3917 11.9896 7.80325 11.9896 2.37851 GPRESSAVG: 70500 -92.6949 -24.6112 8.491 -21.8023 -42.7958 10.956 7.8585 11.5094 2.9945 TIMING: 70500 CPU: 602.05, 0.00845333/step Wall: 602.05, 0.00845333/step, 0.0692704 hours remaining, 3809.125000 MB of memory in use. ENERGY: 70500 1827.5213 10222.4174 6937.1985 87.2515 -67762.1868 -556.9737 0.0000 0.0000 21946.5041 -27298.2677 310.1371 -49244.7718 -27034.1150 309.6904 -307.0708 -265.1407 311334.2982 -43.8987 -44.1654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 603.865 LDB: ============== END OF LOAD BALANCING =============== 603.865 LDB: =============== DONE WITH MIGRATION ================ 603.866 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 604.204 LDB: Largest compute 2947 load 0.038539 is 13.0% of average load 0.296699 LDB: Average compute 0.010217 is 3.4% of average load 0.296699 LDB: TIME 604.207 LOAD: AVG 0.296699 MAX 0.318841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 604.209 LOAD: AVG 0.296699 MAX 0.318841 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 604.213 LOAD: AVG 0.296699 MAX 0.312931 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 604.216 LDB: =============== DONE WITH MIGRATION ================ 604.218 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 -80.2286 8.00134 118.844 8.00134 298.525 183.398 118.844 183.398 303.422 GPRESSURE: 71000 21.0237 -51.8034 174.553 -82.264 207.418 284.952 154.59 178.12 283.015 PRESSAVG: 71000 -53.2381 10.9725 -29.0513 10.9725 -11.8836 -21.6987 -29.0513 -21.6987 31.0403 GPRESSAVG: 71000 -52.9611 10.7942 -29.4367 12.1273 -12.3287 -24.3601 -28.7199 -22.717 29.4249 TIMING: 71000 CPU: 606.292, 0.00848391/step Wall: 606.292, 0.00848391/step, 0.0683426 hours remaining, 3809.125000 MB of memory in use. ENERGY: 71000 1820.5270 10459.8066 6858.7095 84.3221 -67950.8122 -507.7143 0.0000 0.0000 22036.5612 -27198.6001 311.4098 -49235.1613 -27036.0614 311.2434 173.9061 170.4856 310306.6425 -11.3605 -11.9550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -604.132 102.946 256.549 102.946 -402.377 -126.711 256.549 -126.711 -221.953 GPRESSURE: 71500 -498.354 1.45873 52.5691 62.0089 -424.105 -89.7669 177.747 -302.542 -224.686 PRESSAVG: 71500 12.5482 28.3626 -31.9376 28.3626 12.3047 62.5142 -31.9376 62.5142 -3.56209 GPRESSAVG: 71500 13.9796 29.0955 -30.9433 27.1353 11.4283 62.3877 -32.9088 62.4288 -3.06229 TIMING: 71500 CPU: 610.526, 0.0084689/step Wall: 610.526, 0.0084689/step, 0.0670455 hours remaining, 3809.125000 MB of memory in use. ENERGY: 71500 1887.7641 10333.1607 6914.9401 82.6669 -67664.3361 -652.1404 0.0000 0.0000 22079.6995 -27018.2452 312.0194 -49097.9446 -26813.8496 311.7112 -409.4870 -382.3821 311306.8684 7.0970 7.4485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 -197.065 -62.3785 251.22 -62.3785 -389.28 211.937 251.22 211.937 205.023 GPRESSURE: 72000 -237.987 -180.016 148.865 68.2651 -343.505 250.022 486.09 66.9802 317.379 PRESSAVG: 72000 -36.7284 22.9284 10.8536 22.9284 -90.172 49.6311 10.8536 49.6311 -2.11751 GPRESSAVG: 72000 -33.2546 22.8305 11.3683 23.3774 -90.8411 50.084 10.576 50.6254 -4.59776 TIMING: 72000 CPU: 614.891, 0.0087298/step Wall: 614.891, 0.0087298/step, 0.0678985 hours remaining, 3809.125000 MB of memory in use. ENERGY: 72000 1833.4657 10327.5621 6871.7439 74.9808 -67865.8972 -657.1279 0.0000 0.0000 22101.6967 -27313.5759 312.3302 -49415.2726 -27069.0200 309.8699 -127.1074 -88.0378 311094.8132 -43.0060 -42.8978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 617.555 LDB: ============== END OF LOAD BALANCING =============== 617.555 LDB: =============== DONE WITH MIGRATION ================ 617.556 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 617.893 LDB: Largest compute 3137 load 0.039209 is 13.1% of average load 0.298246 LDB: Average compute 0.010241 is 3.4% of average load 0.298246 LDB: TIME 617.895 LOAD: AVG 0.298246 MAX 0.322984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 617.898 LOAD: AVG 0.298246 MAX 0.322984 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 617.9 LOAD: AVG 0.298246 MAX 0.314458 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 617.903 LDB: =============== DONE WITH MIGRATION ================ 617.906 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 510.577 -335.053 -154.922 -335.053 -92.3889 -4.0814 -154.922 -4.0814 844.755 GPRESSURE: 72500 405.206 -312.023 -32.455 -137.461 -17.6111 99.7363 -144.205 91.0406 946.96 PRESSAVG: 72500 -53.0437 -20.4268 57.8934 -20.4268 -111.215 15.8947 57.8934 15.8947 12.075 GPRESSAVG: 72500 -52.0864 -20.3719 58.5225 -23.6619 -112.746 14.7664 58.2208 15.4503 11.7358 TIMING: 72500 CPU: 619.142, 0.00850211/step Wall: 619.142, 0.00850211/step, 0.0649466 hours remaining, 3809.125000 MB of memory in use. ENERGY: 72500 1893.1021 10371.2274 6958.8084 94.3706 -68121.5628 -352.7084 0.0000 0.0000 21898.5558 -27258.2070 309.4595 -49156.7628 -27157.0852 310.0538 420.9809 444.8515 310638.9674 -50.7279 -51.0323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 114.82 2.78891 -58.5853 2.78891 74.4646 -193.378 -58.5853 -193.378 988.337 GPRESSURE: 73000 404.352 39.3355 106.455 89.1634 -18.4727 -149.1 -154.632 -307.067 890.821 PRESSAVG: 73000 -1.3371 -52.3902 -6.3023 -52.3902 -34.7736 -18.2328 -6.3023 -18.2328 -9.68082 GPRESSAVG: 73000 -0.634991 -52.1926 -7.96187 -53.2114 -34.9903 -17.739 -6.91279 -19.1253 -10.6947 TIMING: 73000 CPU: 623.371, 0.00845665/step Wall: 623.371, 0.00845665/step, 0.0634249 hours remaining, 3809.125000 MB of memory in use. ENERGY: 73000 1862.1243 10407.6314 6922.3025 86.4594 -67806.5857 -555.0537 0.0000 0.0000 21951.2914 -27131.8304 310.2048 -49083.1218 -27021.9429 311.3608 392.5407 425.5667 311049.5158 -15.2638 -15.4400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -316.627 18.8118 110.557 18.8118 184.359 348.886 110.557 348.886 653.798 GPRESSURE: 73500 -311.774 -11.492 210.623 47.0626 66.2152 329.517 247.31 383.221 858.337 PRESSAVG: 73500 108.384 30.8513 -26.0752 30.8513 76.143 14.5118 -26.0752 14.5118 24.1144 GPRESSAVG: 73500 109.596 29.7418 -25.5628 30.0884 73.8781 13.8107 -26.0921 16.6564 24.9785 TIMING: 73500 CPU: 627.626, 0.00850976/step Wall: 627.626, 0.00850976/step, 0.0626413 hours remaining, 3809.125000 MB of memory in use. ENERGY: 73500 1865.6520 10250.0244 6999.1966 86.3897 -67533.0868 -660.4879 0.0000 0.0000 22052.1645 -26940.1476 311.6303 -48992.3121 -26706.6429 310.7655 173.8434 204.2596 309837.8591 69.5470 69.4842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 631.126 LDB: ============== END OF LOAD BALANCING =============== 631.127 LDB: =============== DONE WITH MIGRATION ================ 631.128 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 631.466 LDB: Largest compute 828 load 0.037212 is 12.5% of average load 0.296721 LDB: Average compute 0.010230 is 3.4% of average load 0.296721 LDB: TIME 631.468 LOAD: AVG 0.296721 MAX 0.323673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 631.471 LOAD: AVG 0.296721 MAX 0.323673 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 631.474 LOAD: AVG 0.296721 MAX 0.312672 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 631.476 LDB: =============== DONE WITH MIGRATION ================ 631.478 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 -334.637 244.916 142.496 244.916 94.3845 -74.329 142.496 -74.329 64.2195 GPRESSURE: 74000 -354.49 14.6823 18.9231 202.387 148.964 -101.389 94.6839 -29.3238 21.7089 PRESSAVG: 74000 -34.7882 -13.5384 -58.0296 -13.5384 59.9427 14.0448 -58.0296 14.0448 20.4165 GPRESSAVG: 74000 -34.1555 -12.1055 -56.3386 -15.5505 60.9378 13.7513 -57.2809 17.7063 20.3377 TIMING: 74000 CPU: 631.863, 0.00847579/step Wall: 631.863, 0.00847579/step, 0.061214 hours remaining, 3809.125000 MB of memory in use. ENERGY: 74000 1887.1939 10495.6567 6906.3426 82.2996 -67913.7052 -675.0046 0.0000 0.0000 21754.2224 -27462.9945 307.4199 -49217.2169 -27438.2294 310.6400 -58.6776 -61.2726 310444.6809 15.1903 15.7067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 182.388 217.954 139.288 217.954 -199.762 -166.482 139.288 -166.482 -623.301 GPRESSURE: 74500 59.6292 190.497 117.973 243.966 -74.9582 -124 209.31 -282.535 -530.731 PRESSAVG: 74500 -74.3174 -16.4371 -62.1006 -16.4371 -42.4741 33.785 -62.1006 33.785 -8.04316 GPRESSAVG: 74500 -72.7596 -18.5199 -61.6063 -18.912 -40.9588 35.8977 -61.8171 32.8449 -9.24247 TIMING: 74500 CPU: 636.048, 0.00836897/step Wall: 636.048, 0.00836897/step, 0.0592802 hours remaining, 3809.125000 MB of memory in use. ENERGY: 74500 1934.8931 10285.1568 6898.8903 68.7846 -67689.9370 -693.4717 0.0000 0.0000 21718.1683 -27477.5156 306.9104 -49195.6839 -27365.9787 309.4831 -213.5581 -182.0201 312117.0672 -41.6116 -40.9870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 170.197 74.4635 49.2575 74.4635 396.088 22.8793 49.2575 22.8793 281.977 GPRESSURE: 75000 128.714 97.5276 218.34 99.1663 333.031 -34.1203 256.664 -173.366 424.389 PRESSAVG: 75000 -80.3528 -51.9446 -35.0851 -51.9446 -13.3102 40.3458 -35.0851 40.3458 0.420653 GPRESSAVG: 75000 -77.6526 -51.1661 -36.6388 -50.7401 -14.6441 40.2064 -34.1932 38.4968 0.39837 TIMING: 75000 CPU: 640.259, 0.00842257/step Wall: 640.259, 0.00842257/step, 0.0584901 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75000 1801.8530 10252.0021 6909.3546 84.7414 -67714.5565 -728.9717 0.0000 0.0000 21719.9089 -27675.6681 306.9350 -49395.5771 -27599.6950 308.5989 282.7539 295.3780 310870.7514 -31.0808 -30.6328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 644.597 LDB: ============== END OF LOAD BALANCING =============== 644.597 LDB: =============== DONE WITH MIGRATION ================ 644.598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 644.934 LDB: Largest compute 3034 load 0.038996 is 13.2% of average load 0.296016 LDB: Average compute 0.010216 is 3.5% of average load 0.296016 LDB: TIME 644.937 LOAD: AVG 0.296016 MAX 0.320936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 644.939 LOAD: AVG 0.296016 MAX 0.320936 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 644.944 LOAD: AVG 0.296016 MAX 0.312173 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 644.946 LDB: =============== DONE WITH MIGRATION ================ 644.948 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -266.97 155.096 -329.662 155.096 -36.921 -115.193 -329.662 -115.193 -545.766 GPRESSURE: 75500 -192.278 185.488 -197.345 120.617 -119.539 -161.969 -379.624 -214.897 -437.426 PRESSAVG: 75500 -79.739 -2.73364 -56.1827 -2.73364 92.5889 -25.2592 -56.1827 -25.2592 -6.82817 GPRESSAVG: 75500 -79.5286 -1.89941 -57.7179 -3.74589 90.9106 -24.5975 -56.1419 -23.2729 -5.49844 TIMING: 75500 CPU: 644.484, 0.00844865/step Wall: 644.484, 0.00844865/step, 0.0574978 hours remaining, 3809.125000 MB of memory in use. ENERGY: 75500 1815.3688 10234.4202 6960.2663 98.5412 -67978.4245 -653.9627 0.0000 0.0000 21812.9117 -27710.8790 308.2493 -49523.7907 -27646.9266 309.6934 -283.2189 -249.7477 311252.7333 2.0072 1.9612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 -103.044 -352.063 11.4369 -352.063 356.343 -19.8566 11.4369 -19.8566 609.271 GPRESSURE: 76000 115.426 -176.539 239.601 -400.335 189.842 -23.0597 -166.236 -146.156 628.669 PRESSAVG: 76000 -30.4003 -30.4262 16.4058 -30.4262 33.6563 13.154 16.4058 13.154 9.02445 GPRESSAVG: 76000 -30.817 -29.7406 17.6901 -30.6455 36.2895 13.5831 17.8661 11.5238 8.91651 TIMING: 76000 CPU: 648.743, 0.00851869/step Wall: 648.743, 0.00851869/step, 0.0567913 hours remaining, 3809.125000 MB of memory in use. ENERGY: 76000 1916.1033 10413.2116 6934.5706 83.1618 -68185.2624 -558.7828 0.0000 0.0000 21899.7407 -27497.2570 309.4763 -49396.9977 -27333.3777 308.7474 287.5234 311.3122 310924.0412 4.0935 4.7963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 453.473 21.3512 97.1536 21.3512 193.024 507.179 97.1536 507.179 260.958 GPRESSURE: 76500 475.184 -9.51163 126.606 39.8643 331.972 431.731 104.408 380.542 192.584 PRESSAVG: 76500 -32.9321 -96.2364 -30.4206 -96.2364 88.5487 88.2274 -30.4206 88.2274 20.3885 GPRESSAVG: 76500 -32.9372 -96.4991 -31.5571 -97.2589 89.1835 87.2107 -30.1642 88.0951 18.7107 TIMING: 76500 CPU: 652.952, 0.00841748/step Wall: 652.952, 0.00841748/step, 0.0549474 hours remaining, 3809.125000 MB of memory in use. ENERGY: 76500 1836.6316 10415.8372 6945.3514 86.9725 -67955.5146 -528.2665 0.0000 0.0000 21892.7139 -27306.2745 309.3770 -49198.9883 -27116.8220 309.8637 302.4850 333.2469 310264.8032 25.3350 24.9857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 658.15 LDB: ============== END OF LOAD BALANCING =============== 658.151 LDB: =============== DONE WITH MIGRATION ================ 658.152 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 658.489 LDB: Largest compute 476 load 0.038049 is 12.8% of average load 0.296814 LDB: Average compute 0.010221 is 3.4% of average load 0.296814 LDB: TIME 658.492 LOAD: AVG 0.296814 MAX 0.322507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 658.494 LOAD: AVG 0.296814 MAX 0.322507 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 658.498 LOAD: AVG 0.296814 MAX 0.313101 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 658.5 LDB: =============== DONE WITH MIGRATION ================ 658.502 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 77000 TO 310 KELVIN. PRESSURE: 77000 -102.567 175.19 -211.429 175.19 167.406 232.382 -211.429 232.382 -241.464 GPRESSURE: 77000 -25.2972 160.28 -161.263 6.06255 50.6613 163.379 -46.9449 175.176 -169.701 PRESSAVG: 77000 44.9659 -88.7443 30.8739 -88.7443 143.861 47.1222 30.8739 47.1222 15.5008 GPRESSAVG: 77000 45.8773 -87.6903 31.3056 -89.1881 144.492 47.3121 30.7129 45.8313 16.9288 TIMING: 77000 CPU: 657.204, 0.00850506/step Wall: 657.204, 0.00850506/step, 0.0543379 hours remaining, 3809.125000 MB of memory in use. ENERGY: 77000 1853.4114 10426.2473 6903.9376 81.5128 -67969.6330 -602.5370 0.0000 0.0000 21903.8286 -27403.2324 309.5341 -49307.0610 -27304.9278 309.8256 -58.8752 -48.1123 311294.5411 68.1092 69.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 331.318 187.866 80.1647 187.866 -725.204 51.4761 80.1647 51.4761 -605.076 GPRESSURE: 77500 40.5213 246.018 160.726 221.468 -428.865 105.707 -4.43867 103.321 -574.957 PRESSAVG: 77500 -27.5789 -22.9719 -32.1597 -22.9719 152.55 1.98925 -32.1597 1.98925 -8.2556 GPRESSAVG: 77500 -28.4624 -21.5398 -33.626 -23.9037 153.81 2.03072 -29.9138 1.51851 -8.08727 TIMING: 77500 CPU: 661.538, 0.00866858/step Wall: 661.538, 0.00866858/step, 0.0541786 hours remaining, 3809.125000 MB of memory in use. ENERGY: 77500 1840.9193 10372.7645 6856.9547 87.3879 -67777.9125 -740.1989 0.0000 0.0000 22108.5984 -27251.4865 312.4278 -49360.0849 -26938.9210 309.9787 -332.9873 -321.1001 309915.7259 38.9053 39.0867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 -810.732 -93.3168 -75.4772 -93.3168 -348.689 -173.515 -75.4772 -173.515 -214.88 GPRESSURE: 78000 -787.54 -100.526 -23.4842 87.157 -376.056 -68.5385 -10.7865 -226.115 -199.738 PRESSAVG: 78000 16.4765 -49.5841 -54.5672 -49.5841 47.037 -29.3637 -54.5672 -29.3637 -4.84264 GPRESSAVG: 78000 15.5689 -47.7767 -56.2729 -50.0361 46.5854 -29.8592 -54.6949 -28.5219 -3.60456 TIMING: 78000 CPU: 665.785, 0.00849377/step Wall: 665.785, 0.00849376/step, 0.0519063 hours remaining, 3809.125000 MB of memory in use. ENERGY: 78000 1888.0912 10251.9645 6850.7302 91.9244 -68038.8118 -571.2679 0.0000 0.0000 21976.6792 -27550.6902 310.5636 -49527.3694 -27314.7869 309.6219 -458.1002 -454.4445 310992.9746 19.5569 19.5166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -105.615 -272.808 -80.8511 -272.808 639.816 65.0227 -80.8511 65.0227 398.508 GPRESSURE: 78500 -83.4338 -282.508 56.2548 -78.4879 675.037 51.6297 -55.3867 161.218 409.625 PRESSAVG: 78500 -73.6654 -13.2277 11.5802 -13.2277 52.8938 -18.4056 11.5802 -18.4056 -0.987784 GPRESSAVG: 78500 -71.524 -12.6724 10.3843 -12.6718 54.5465 -17.9822 11.9266 -17.0366 -3.60433 TIMING: 78500 CPU: 670.005, 0.00844001/step Wall: 670.005, 0.00844001/step, 0.0504056 hours remaining, 3809.125000 MB of memory in use. ENERGY: 78500 1915.4438 10315.6574 6905.0868 78.4849 -67834.7061 -612.8571 0.0000 0.0000 21935.4608 -27297.4294 309.9811 -49232.8902 -27089.0237 308.3208 310.9032 333.7427 310947.5815 -7.2531 -6.8606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 671.823 LDB: ============== END OF LOAD BALANCING =============== 671.824 LDB: =============== DONE WITH MIGRATION ================ 671.825 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 672.162 LDB: Largest compute 3070 load 0.037687 is 12.7% of average load 0.296993 LDB: Average compute 0.010246 is 3.4% of average load 0.296993 LDB: TIME 672.164 LOAD: AVG 0.296993 MAX 0.32441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 672.167 LOAD: AVG 0.296993 MAX 0.32441 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 672.171 LOAD: AVG 0.296993 MAX 0.313219 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 672.173 LDB: =============== DONE WITH MIGRATION ================ 672.175 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 79000 TO 310 KELVIN. PRESSURE: 79000 174.934 -144.946 279.981 -144.946 -578.188 -36.4746 279.981 -36.4746 -39.8708 GPRESSURE: 79000 306.375 -6.7778 245.876 -98.7361 -582.302 -128.164 256.015 121.649 -110.116 PRESSAVG: 79000 33.8215 23.0496 -42.9745 23.0496 105.777 30.8342 -42.9745 30.8342 3.60988 GPRESSAVG: 79000 36.4153 20.3872 -43.4805 24.4068 104.804 30.0776 -42.8018 31.0417 4.82254 TIMING: 79000 CPU: 674.215, 0.00841931/step Wall: 674.215, 0.00841931/step, 0.0491126 hours remaining, 3809.125000 MB of memory in use. ENERGY: 79000 1842.0878 10559.0169 6876.1118 83.3250 -68203.3639 -310.6785 0.0000 0.0000 21930.9973 -27222.5036 309.9180 -49153.5009 -27117.1336 311.1234 -147.7081 -128.6807 310843.2050 47.7362 48.6805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 410.899 258.116 -110.2 258.116 144.647 -56.5634 -110.2 -56.5634 347.769 GPRESSURE: 79500 496.545 201.44 -162.389 210.667 87.1483 26.1579 -59.9583 65.3812 404.906 PRESSAVG: 79500 -19.1662 3.1827 78.6869 3.1827 -28.2267 -21.943 78.6869 -21.943 -4.79132 GPRESSAVG: 79500 -17.9182 3.70071 78.4553 3.06189 -28.0505 -22.5501 78.526 -22.9367 -3.18109 TIMING: 79500 CPU: 678.438, 0.00844635/step Wall: 678.438, 0.00844634/step, 0.0480972 hours remaining, 3809.125000 MB of memory in use. ENERGY: 79500 1818.3634 10325.9650 6919.4444 84.0955 -67574.3400 -582.4235 0.0000 0.0000 21860.8084 -27148.0869 308.9261 -49008.8953 -26968.8298 311.2066 301.1051 329.5331 311947.9607 -17.3948 -16.3833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 120.591 64.4898 239.426 64.4898 583.915 -47.9518 239.426 -47.9518 492.196 GPRESSURE: 80000 193.651 29.9513 250.246 -25.1481 682.244 -20.8909 82.5562 186.972 502.473 PRESSAVG: 80000 40.8906 -4.48202 27.7273 -4.48202 51.5157 50.9809 27.7273 50.9809 12.4639 GPRESSAVG: 80000 39.9672 -2.86091 28.6709 -4.70353 51.6576 51.4425 27.0516 50.6429 13.7216 TIMING: 80000 CPU: 682.946, 0.00901673/step Wall: 682.946, 0.00901673/step, 0.0500929 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 1862.3849 10215.0044 6983.9457 82.2279 -67861.9949 -496.0768 0.0000 0.0000 22051.4359 -27163.0729 311.6200 -49214.5087 -26928.8381 309.8673 398.9005 459.4564 310668.0613 34.9567 35.1155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 685.601 LDB: ============== END OF LOAD BALANCING =============== 685.602 LDB: =============== DONE WITH MIGRATION ================ 685.603 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 685.939 LDB: Largest compute 3137 load 0.039140 is 13.2% of average load 0.297070 LDB: Average compute 0.010223 is 3.4% of average load 0.297070 LDB: TIME 685.943 LOAD: AVG 0.29707 MAX 0.324702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 685.944 LOAD: AVG 0.29707 MAX 0.324702 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 685.948 LOAD: AVG 0.29707 MAX 0.31331 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 685.951 LDB: =============== DONE WITH MIGRATION ================ 685.953 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -287.073 1.48368 192.538 1.48368 -116.014 -73.1806 192.538 -73.1806 -864.251 GPRESSURE: 80500 -320.679 -116.647 195.991 120.997 -146.661 75.9579 439.765 -140.621 -813.784 PRESSAVG: 80500 -9.99454 11.4268 51.3746 11.4268 29.9192 2.90489 51.3746 2.90489 18.421 GPRESSAVG: 80500 -8.43061 10.855 51.5017 10.6195 28.9202 2.90078 54.1191 0.846936 17.1114 TIMING: 80500 CPU: 687.182, 0.00847162/step Wall: 687.182, 0.00847159/step, 0.0458878 hours remaining, 3809.125000 MB of memory in use. ENERGY: 80500 1914.6077 10308.7090 6905.3680 92.9355 -67636.5743 -766.3135 0.0000 0.0000 21744.7704 -27436.4972 307.2863 -49181.2677 -27444.3817 311.4967 -422.4459 -427.0411 310792.5113 12.7819 12.5337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 132.871 93.4155 -50.2095 93.4155 115.163 -236.074 -50.2095 -236.074 397.034 GPRESSURE: 81000 101.699 184.774 -212.764 -84.777 98.138 -295.452 -41.8402 -42.0245 439.326 PRESSAVG: 81000 -61.2725 74.3175 7.38638 74.3175 32.2156 -17.6782 7.38638 -17.6782 -0.116746 GPRESSAVG: 81000 -62.7298 72.7301 8.72616 74.4211 32.3223 -18.1656 7.37138 -16.1798 -0.91032 TIMING: 81000 CPU: 691.389, 0.00841361/step Wall: 691.389, 0.00841364/step, 0.0444053 hours remaining, 3809.125000 MB of memory in use. ENERGY: 81000 1936.9227 10434.0124 6908.7215 88.7593 -67779.9503 -618.6383 0.0000 0.0000 21896.8727 -27133.3000 309.4358 -49030.1727 -26910.2447 310.0651 215.0229 213.0544 310304.4737 -9.7246 -10.4393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 -485.417 147.844 -500.817 147.844 180.138 261.165 -500.817 261.165 -418.236 GPRESSURE: 81500 -400.404 104.752 -306.031 375.253 102.595 318.836 -495.024 51.8479 -402.158 PRESSAVG: 81500 -103.337 29.711 -22.9473 29.711 -34.735 3.51474 -22.9473 3.51474 -2.56056 GPRESSAVG: 81500 -103.807 27.7918 -21.9777 31.7232 -32.5964 2.49922 -21.3571 6.57246 -2.02062 TIMING: 81500 CPU: 695.699, 0.00862027/step Wall: 695.699, 0.00862027/step, 0.0442986 hours remaining, 3809.125000 MB of memory in use. ENERGY: 81500 1882.4758 10288.8980 6851.3714 81.2634 -67691.2047 -801.0350 0.0000 0.0000 21969.7888 -27418.4423 310.4662 -49388.2311 -27405.1745 311.7041 -241.1717 -233.3226 308949.7624 -46.8776 -46.1413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 699.192 LDB: ============== END OF LOAD BALANCING =============== 699.192 LDB: =============== DONE WITH MIGRATION ================ 699.194 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 699.534 LDB: Largest compute 2947 load 0.038807 is 13.1% of average load 0.297044 LDB: Average compute 0.010262 is 3.5% of average load 0.297044 LDB: TIME 699.538 LOAD: AVG 0.297044 MAX 0.325757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 699.54 LOAD: AVG 0.297044 MAX 0.325757 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 699.544 LOAD: AVG 0.297044 MAX 0.313226 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 699.547 LDB: =============== DONE WITH MIGRATION ================ 699.549 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 -132.52 263.204 -62.9914 263.204 -237.618 82.9728 -62.9914 82.9728 177.103 GPRESSURE: 82000 -16.2503 273.819 -85.6366 308.002 -354.823 -27.7507 -322.155 -27.429 216.105 PRESSAVG: 82000 -93.7352 71.4617 49.2444 71.4617 -21.2779 36.5694 49.2444 36.5694 5.49351 GPRESSAVG: 82000 -94.2278 69.3771 51.4177 72.5898 -20.8696 34.8909 48.9241 34.1815 5.85148 TIMING: 82000 CPU: 699.911, 0.00842279/step Wall: 699.911, 0.00842279/step, 0.042114 hours remaining, 3809.125000 MB of memory in use. ENERGY: 82000 1853.7053 10267.5944 6934.5567 73.3890 -67561.2897 -697.9694 0.0000 0.0000 21793.1468 -27336.8669 307.9700 -49130.0137 -27403.4523 311.2111 -64.3450 -51.6561 308937.4866 -36.5065 -36.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 -473.881 118.718 -301.439 118.718 -586.296 55.4885 -301.439 55.4885 -612.691 GPRESSURE: 82500 -489.016 38.4697 -253.162 146.59 -369.553 103.33 -141.049 40.1284 -719.426 PRESSAVG: 82500 -58.1366 14.7292 -14.5842 14.7292 -84.3738 -21.7654 -14.5842 -21.7654 1.07852 GPRESSAVG: 82500 -57.5485 15.4805 -14.8377 14.5084 -82.9852 -22.2361 -13.6839 -19.3791 1.79458 TIMING: 82500 CPU: 704.111, 0.00840061/step Wall: 704.111, 0.00840061/step, 0.0408363 hours remaining, 3809.125000 MB of memory in use. ENERGY: 82500 1864.6847 10365.7790 6849.8268 77.5134 -67774.7078 -788.4127 0.0000 0.0000 22116.0046 -27289.3120 312.5324 -49405.3166 -27014.2120 310.1720 -557.6228 -525.9984 309856.2560 -47.1440 -46.2464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 216.997 116.319 -95.2367 116.319 370.768 -450.013 -95.2367 -450.013 -206.358 GPRESSURE: 83000 240.204 174.748 -19.1717 190.23 447.468 -440.537 -127.865 -410.178 -185.431 PRESSAVG: 83000 -25.4401 16.3278 -21.2156 16.3278 -27.7396 -19.2907 -21.2156 -19.2907 -6.74852 GPRESSAVG: 83000 -24.6098 15.2021 -23.7634 17.1575 -29.4087 -18.2896 -22.5803 -17.8955 -8.49102 TIMING: 83000 CPU: 708.309, 0.00839681/step Wall: 708.309, 0.00839681/step, 0.0396516 hours remaining, 3809.125000 MB of memory in use. ENERGY: 83000 1878.2806 10291.7638 6883.8827 89.2802 -68097.4449 -597.3246 0.0000 0.0000 21597.2771 -27954.2850 305.2020 -49551.5621 -28022.5152 310.0293 127.1356 167.4136 310011.8547 -19.9761 -20.8365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 712.636 LDB: ============== END OF LOAD BALANCING =============== 712.636 LDB: =============== DONE WITH MIGRATION ================ 712.638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 712.972 LDB: Largest compute 129 load 0.040284 is 13.6% of average load 0.296427 LDB: Average compute 0.010222 is 3.4% of average load 0.296427 LDB: TIME 712.975 LOAD: AVG 0.296427 MAX 0.327238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 712.978 LOAD: AVG 0.296427 MAX 0.327238 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 712.981 LOAD: AVG 0.296427 MAX 0.312624 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 712.984 LDB: =============== DONE WITH MIGRATION ================ 712.986 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 -519.604 -62.5527 -215.014 -62.5527 -562.278 -74.1829 -215.014 -74.1829 -273.655 GPRESSURE: 83500 -338.578 -43.0122 -248.369 -18.1626 -647.059 -121.203 -132.398 -39.5668 -241.159 PRESSAVG: 83500 -12.3176 14.0708 -72.001 14.0708 -66.3914 -12.1506 -72.001 -12.1506 4.32322 GPRESSAVG: 83500 -10.0998 13.9055 -72.6215 16.7973 -66.9392 -13.6175 -70.4745 -13.5057 4.00031 TIMING: 83500 CPU: 712.518, 0.00841727/step Wall: 712.518, 0.00841727/step, 0.0385791 hours remaining, 3809.125000 MB of memory in use. ENERGY: 83500 1860.7489 10190.3292 6881.7621 86.8331 -67841.0370 -893.5888 0.0000 0.0000 21833.0698 -27881.8827 308.5341 -49714.9524 -27700.4084 307.5783 -451.8455 -408.9320 309290.5185 -24.7953 -24.3462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 529.826 -49.4626 -441.113 -49.4626 112.178 -262.457 -441.113 -262.457 149.198 GPRESSURE: 84000 536.73 -36.1948 -372.222 0.297478 233.912 -360.209 -321.205 -67.0965 153.809 PRESSAVG: 84000 -49.4737 11.5279 32.6889 11.5279 -56.1655 -36.0051 32.6889 -36.0051 9.58637 GPRESSAVG: 84000 -50.6667 11.5665 32.5022 13.7186 -56.1478 -34.3317 33.1911 -37.0426 8.60924 TIMING: 84000 CPU: 716.767, 0.00849808/step Wall: 716.767, 0.00849808/step, 0.0377692 hours remaining, 3809.125000 MB of memory in use. ENERGY: 84000 1879.4452 10187.5670 6912.8365 85.0231 -68101.5485 -390.7686 0.0000 0.0000 21998.9674 -27428.4779 310.8785 -49427.4453 -27153.4221 307.1004 263.7341 308.1506 309748.2455 -32.0176 -32.7351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 418.577 -44.1179 447.902 -44.1179 44.9722 -177.737 447.902 -177.737 -61.962 GPRESSURE: 84500 446.33 -110.97 555.317 28.2416 97.3641 -221.893 412.026 -320.588 -218.106 PRESSAVG: 84500 84.6991 25.6073 -33.3788 25.6073 66.1231 -110.319 -33.3788 -110.319 5.35504 GPRESSAVG: 84500 85.7448 26.2275 -32.5893 26.4611 66.5958 -107.561 -33.2152 -110.007 3.22885 TIMING: 84500 CPU: 721.014, 0.00849384/step Wall: 721.014, 0.00849384/step, 0.0365707 hours remaining, 3809.125000 MB of memory in use. ENERGY: 84500 1857.5889 10316.0642 6905.7263 84.1331 -68094.4348 -496.6591 0.0000 0.0000 21824.3509 -27603.2304 308.4109 -49427.5813 -27433.9424 310.3621 133.8625 108.5294 309526.7095 52.0591 51.8565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 726.237 LDB: ============== END OF LOAD BALANCING =============== 726.237 LDB: =============== DONE WITH MIGRATION ================ 726.238 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 726.575 LDB: Largest compute 134 load 0.039675 is 13.4% of average load 0.296728 LDB: Average compute 0.010238 is 3.5% of average load 0.296728 LDB: TIME 726.578 LOAD: AVG 0.296728 MAX 0.327409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 726.58 LOAD: AVG 0.296728 MAX 0.327409 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 726.586 LOAD: AVG 0.296728 MAX 0.312936 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 726.588 LDB: =============== DONE WITH MIGRATION ================ 726.59 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 -593.795 22.036 244.596 22.036 -603.968 -70.6789 244.596 -70.6789 20.7189 GPRESSURE: 85000 -503.151 -77.9386 190.177 95.2333 -699.82 -293.222 262.985 -64.6073 33.3024 PRESSAVG: 85000 -62.5075 -3.26304 22.2431 -3.26304 -58.5587 -20.3345 22.2431 -20.3345 13.462 GPRESSAVG: 85000 -65.4089 -3.5742 24.0085 -6.52282 -57.5962 -20.0731 22.5878 -17.7768 13.2417 TIMING: 85000 CPU: 725.29, 0.00855288/step Wall: 725.29, 0.00855288/step, 0.035637 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85000 1936.4362 10321.6103 6878.3770 88.9941 -67723.5656 -772.9220 0.0000 0.0000 21910.7712 -27360.2990 309.6322 -49271.0702 -27123.6755 309.6038 -392.3482 -389.8894 311095.2924 -35.8681 -36.5878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 102.045 324.916 -149.432 324.916 -336.265 25.6266 -149.432 25.6266 -565.556 GPRESSURE: 85500 -35.6854 361.415 -175.377 219.291 -241.494 95.3881 122.843 -96.7531 -438.274 PRESSAVG: 85500 -41.4204 22.526 20.0597 22.526 -2.40364 -11.9165 20.0597 -11.9165 1.23772 GPRESSAVG: 85500 -41.7286 22.3983 20.0265 22.0678 -1.87709 -12.6293 20.3465 -10.0066 1.80584 TIMING: 85500 CPU: 729.482, 0.00838403/step Wall: 729.482, 0.00838403/step, 0.033769 hours remaining, 3809.125000 MB of memory in use. ENERGY: 85500 1925.5535 10272.9742 6898.0037 80.5133 -67864.1369 -580.5952 0.0000 0.0000 22003.6199 -27264.0675 310.9443 -49267.6873 -26981.3452 310.7648 -266.5922 -238.4845 311219.3452 -14.1954 -13.9333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 -239.357 320.895 197.059 320.895 216.471 -322.228 197.059 -322.228 -287.209 GPRESSURE: 86000 -40.6813 54.5073 49.9698 210.061 63.3959 -353.039 101.236 -203.969 -264.985 PRESSAVG: 86000 2.06995 -4.62304 7.78368 -4.62304 -10.8379 1.14491 7.78368 1.14491 6.83406 GPRESSAVG: 86000 3.51532 -5.01382 8.09333 -5.4666 -12.1368 2.82706 7.21356 2.57558 7.40688 TIMING: 86000 CPU: 733.777, 0.00858935/step Wall: 733.777, 0.00858935/step, 0.033403 hours remaining, 3809.125000 MB of memory in use. ENERGY: 86000 1832.5156 10335.6905 6828.0574 84.6954 -67928.2340 -556.4303 0.0000 0.0000 21896.0741 -27507.6313 309.4245 -49403.7053 -27391.4200 310.2355 -103.3651 -80.7569 310386.0458 -0.6446 -0.4049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 191.368 -163.595 -210.681 -163.595 161.45 -30.6132 -210.681 -30.6132 666.716 GPRESSURE: 86500 272.708 -205.327 -40.3699 -119.469 229.064 -43.2084 18.9731 -41.7094 612.729 PRESSAVG: 86500 -26.7166 -13.0554 -65.964 -13.0554 59.1223 79.0145 -65.964 79.0145 4.26836 GPRESSAVG: 86500 -26.7622 -12.8044 -64.5399 -13.5436 57.9299 78.7046 -63.9703 78.6927 3.48798 TIMING: 86500 CPU: 738.018, 0.00848269/step Wall: 738.018, 0.00848269/step, 0.0318101 hours remaining, 3809.125000 MB of memory in use. ENERGY: 86500 1797.9660 10257.2597 6911.3707 70.3463 -67772.2851 -610.8205 0.0000 0.0000 22095.7922 -27250.3707 312.2468 -49346.1630 -26998.7502 310.2731 339.8445 371.4999 310060.4719 12.2247 11.5519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 739.835 LDB: ============== END OF LOAD BALANCING =============== 739.835 LDB: =============== DONE WITH MIGRATION ================ 739.836 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 740.18 LDB: Largest compute 129 load 0.039836 is 13.4% of average load 0.297695 LDB: Average compute 0.010262 is 3.4% of average load 0.297695 LDB: TIME 740.183 LOAD: AVG 0.297695 MAX 0.328146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 740.186 LOAD: AVG 0.297695 MAX 0.328146 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 740.191 LOAD: AVG 0.297695 MAX 0.31385 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 740.193 LDB: =============== DONE WITH MIGRATION ================ 740.196 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 -337.155 192.309 -191.817 192.309 -362.776 -61.0359 -191.817 -61.0359 463.054 GPRESSURE: 87000 -280.972 -91.3066 -110.659 213.661 -291.349 9.00438 -367.367 -245.395 458.4 PRESSAVG: 87000 12.8537 -25.2985 -86.2363 -25.2985 50.1716 65.9122 -86.2363 65.9122 0.624442 GPRESSAVG: 87000 12.493 -25.1624 -83.451 -27.9032 48.4336 65.6475 -87.7283 66.2319 1.95085 TIMING: 87000 CPU: 742.258, 0.0084794/step Wall: 742.258, 0.0084794/step, 0.0306201 hours remaining, 3809.125000 MB of memory in use. ENERGY: 87000 1913.5086 10296.1595 6886.9397 83.5786 -68008.0246 -493.1597 0.0000 0.0000 22205.8696 -27115.1282 313.8024 -49320.9978 -26871.4087 310.0719 -78.9589 -37.9737 310919.3969 21.2166 20.9592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -126.046 104.613 -14.2376 104.613 -37.0701 -160.983 -14.2376 -160.983 511.536 GPRESSURE: 87500 -95.3166 131.991 17.9026 118.141 -30.2464 -165.645 -101.272 -298.401 573.088 PRESSAVG: 87500 5.09685 -21.4813 -10.8114 -21.4813 50.2734 73.7899 -10.8114 73.7899 -6.43405 GPRESSAVG: 87500 6.58976 -22.4997 -11.2694 -18.6578 50.3619 73.6934 -11.0525 72.8418 -3.55011 TIMING: 87500 CPU: 746.488, 0.00845936/step Wall: 746.488, 0.00845936/step, 0.0293728 hours remaining, 3809.125000 MB of memory in use. ENERGY: 87500 1864.9781 10284.9985 6823.3722 82.2852 -67889.6569 -475.6197 0.0000 0.0000 22112.0557 -27197.5869 312.4766 -49309.6426 -26947.3947 310.4677 116.1401 149.1749 311165.2931 16.3121 17.8005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 -48.5334 -198.653 -94.4166 -198.653 -235.186 125.16 -94.4166 125.16 546.078 GPRESSURE: 88000 -10.3797 -34.8583 -75.1511 -345.137 -144.931 228.761 358.519 348.097 551.796 PRESSAVG: 88000 125.011 -7.66824 -24.2831 -7.66824 -40.0372 54.8645 -24.2831 54.8645 -3.17887 GPRESSAVG: 88000 124.55 -4.84873 -25.6048 -9.89292 -39.3092 55.5484 -21.1844 55.1044 -4.49008 TIMING: 88000 CPU: 750.711, 0.00844604/step Wall: 750.711, 0.00844604/step, 0.0281535 hours remaining, 3809.125000 MB of memory in use. ENERGY: 88000 1853.6791 10271.6585 6869.0051 69.2902 -67746.1890 -627.9014 0.0000 0.0000 21814.3019 -27496.1555 308.2689 -49310.4574 -27364.9355 310.1651 87.4529 132.1617 311045.0024 27.2651 26.9169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 753.408 LDB: ============== END OF LOAD BALANCING =============== 753.408 LDB: =============== DONE WITH MIGRATION ================ 753.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 753.749 LDB: Largest compute 134 load 0.039883 is 13.4% of average load 0.297678 LDB: Average compute 0.010243 is 3.4% of average load 0.297678 LDB: TIME 753.752 LOAD: AVG 0.297678 MAX 0.326871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 753.754 LOAD: AVG 0.297678 MAX 0.326871 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 753.757 LOAD: AVG 0.297678 MAX 0.314011 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 753.76 LDB: =============== DONE WITH MIGRATION ================ 753.762 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -546.904 38.2291 276.544 38.2291 -420.111 12.1021 276.544 12.1021 457.661 GPRESSURE: 88500 -442.32 -107.931 308.42 139.991 -329.874 130.172 104.379 -27.3347 416.941 PRESSAVG: 88500 -113.497 -55.0019 55.3813 -55.0019 -142.388 -26.5691 55.3813 -26.5691 21.8925 GPRESSAVG: 88500 -113.267 -54.726 53.284 -55.4284 -142.526 -26.3091 54.6083 -27.4924 21.5126 TIMING: 88500 CPU: 754.995, 0.00856828/step Wall: 754.995, 0.00856828/step, 0.0273709 hours remaining, 3809.125000 MB of memory in use. ENERGY: 88500 1831.1550 10317.8339 6874.0923 84.2362 -67776.4535 -718.1859 0.0000 0.0000 22080.7753 -27306.5465 312.0346 -49387.3218 -26985.6604 307.8546 -169.7844 -118.4177 310529.1711 -77.9975 -78.0935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -315.081 374.027 -71.4869 374.027 -531.391 -410.158 -71.4869 -410.158 436.691 GPRESSURE: 89000 -164.805 363.956 -48.167 432.061 -430.35 -385.303 -244.395 -446.562 292.669 PRESSAVG: 89000 -52.9048 -14.4856 -10.8901 -14.4856 -36.2465 83.7197 -10.8901 83.7197 7.32836 GPRESSAVG: 89000 -51.3994 -14.1311 -10.8214 -16.9973 -37.5287 82.9414 -10.152 82.7021 8.19504 TIMING: 89000 CPU: 759.282, 0.0085734/step Wall: 759.282, 0.0085734/step, 0.0261965 hours remaining, 3809.125000 MB of memory in use. ENERGY: 89000 1879.9756 10343.9556 6916.2093 76.3778 -67916.4613 -545.6907 0.0000 0.0000 22023.6943 -27221.9393 311.2279 -49245.6337 -26991.1978 310.3351 -136.5936 -100.8288 310701.6722 -27.2743 -26.9110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -791.682 -39.9542 169.786 -39.9542 -363.296 110.883 169.786 110.883 -355.773 GPRESSURE: 89500 -565.912 -52.3965 246.385 -70.5581 -491.626 60.9468 237.296 136.733 -376.031 PRESSAVG: 89500 -106.392 2.56696 -30.8599 2.56696 -87.0887 5.46327 -30.8599 5.46327 17.1955 GPRESSAVG: 89500 -107.602 1.37223 -30.3331 3.59194 -87.8917 5.35453 -28.1494 6.73675 17.814 TIMING: 89500 CPU: 763.622, 0.00867992/step Wall: 763.622, 0.00867992/step, 0.0253164 hours remaining, 3809.125000 MB of memory in use. ENERGY: 89500 1910.2194 10275.0553 6914.3508 93.8678 -67634.5200 -801.0570 0.0000 0.0000 21996.6597 -27245.4240 310.8459 -49242.0837 -27078.0272 310.3001 -503.5837 -477.8564 310200.9297 -58.7617 -59.2265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 767.153 LDB: ============== END OF LOAD BALANCING =============== 767.153 LDB: =============== DONE WITH MIGRATION ================ 767.154 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 767.499 LDB: Largest compute 89 load 0.039431 is 13.3% of average load 0.297330 LDB: Average compute 0.010256 is 3.4% of average load 0.297330 LDB: TIME 767.502 LOAD: AVG 0.29733 MAX 0.329078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 767.504 LOAD: AVG 0.29733 MAX 0.329078 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 767.509 LOAD: AVG 0.29733 MAX 0.313597 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 767.511 LDB: =============== DONE WITH MIGRATION ================ 767.513 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 -391.676 -34.2524 -30.4748 -34.2524 -309.901 191.488 -30.4748 191.488 330.181 GPRESSURE: 90000 -290.481 -80.5508 -129.406 -62.9703 -367.965 167.03 151.891 13.3486 336.94 PRESSAVG: 90000 -111.968 60.1239 -8.37274 60.1239 -77.6053 46.8597 -8.37274 46.8597 -17.3765 GPRESSAVG: 90000 -111.998 60.2246 -8.10444 58.2068 -76.8962 46.7292 -10.8383 48.0304 -17.6314 TIMING: 90000 CPU: 767.923, 0.0086036/step Wall: 767.923, 0.0086036/step, 0.0238989 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 1876.4870 10377.6120 6889.7186 80.4946 -67737.0968 -556.7955 0.0000 0.0000 21809.1294 -27260.4508 308.1958 -49069.5801 -27080.2593 310.6097 -123.7984 -107.1687 310977.3871 -68.9831 -68.8419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 -257.411 281.006 -220.001 281.006 -128.542 79.5602 -220.001 79.5602 279.18 GPRESSURE: 90500 -388.277 95.0306 -155.023 331.4 32.647 102.427 -151.597 191.44 269.941 PRESSAVG: 90500 51.2505 27.0241 -42.786 27.0241 57.0498 48.2073 -42.786 48.2073 3.64414 GPRESSAVG: 90500 47.5411 24.463 -42.2167 26.4959 58.7128 49.9282 -40.2446 49.8009 2.69631 TIMING: 90500 CPU: 772.167, 0.0084871/step Wall: 772.167, 0.00848709/step, 0.0223965 hours remaining, 3809.125000 MB of memory in use. ENERGY: 90500 1885.8082 10311.1800 6891.0908 79.8309 -67771.1852 -766.9961 0.0000 0.0000 21726.5127 -27643.7587 307.0283 -49370.2714 -27609.2726 310.3553 -35.5912 -28.5630 309506.1517 37.3148 36.3167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 204.867 92.5176 -155.714 92.5176 49.2488 -306.822 -155.714 -306.822 899.582 GPRESSURE: 91000 244.754 -84.5222 -78.9099 96.2444 227.993 -187 -162.178 -270.722 761.372 PRESSAVG: 91000 -38.8125 8.65611 -42.1549 8.65611 33.2979 50.5303 -42.1549 50.5303 3.81879 GPRESSAVG: 91000 -40.4477 9.49904 -39.0898 8.04009 32.1048 50.5711 -42.7796 47.8619 5.479 TIMING: 91000 CPU: 776.399, 0.00846404/step Wall: 776.399, 0.00846405/step, 0.0211601 hours remaining, 3809.125000 MB of memory in use. ENERGY: 91000 1820.9328 10297.1104 6906.2651 85.1118 -67935.5209 -489.9352 0.0000 0.0000 22110.0129 -27206.0231 312.4478 -49316.0360 -26899.9825 308.4777 384.5662 411.3733 310541.0206 -0.5653 -0.9546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 780.767 LDB: ============== END OF LOAD BALANCING =============== 780.768 LDB: =============== DONE WITH MIGRATION ================ 780.768 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 781.11 LDB: Largest compute 111 load 0.039706 is 13.4% of average load 0.297146 LDB: Average compute 0.010228 is 3.4% of average load 0.297146 LDB: TIME 781.112 LOAD: AVG 0.297146 MAX 0.32596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 781.115 LOAD: AVG 0.297146 MAX 0.32596 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 781.12 LOAD: AVG 0.297146 MAX 0.313451 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 781.123 LDB: =============== DONE WITH MIGRATION ================ 781.124 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 -141.649 -43.2357 176.221 -43.2357 160.704 574.44 176.221 574.44 -226.411 GPRESSURE: 91500 -94.0558 -189.573 115.804 61.208 150.107 503.069 155.135 442.264 -236.518 PRESSAVG: 91500 34.017 -24.4012 -25.1632 -24.4012 -55.043 43.082 -25.1632 43.082 -14.9719 GPRESSAVG: 91500 35.6673 -24.1258 -25.4138 -22.8669 -54.5147 43.467 -26.9388 42.4503 -15.0518 TIMING: 91500 CPU: 780.661, 0.00852405/step Wall: 780.661, 0.00852405/step, 0.0201262 hours remaining, 3809.125000 MB of memory in use. ENERGY: 91500 1863.4906 10339.7525 6879.3871 77.2648 -67621.5936 -496.1163 0.0000 0.0000 21990.3261 -26967.4888 310.7564 -48957.8149 -26672.1846 309.1668 -69.1183 -60.1554 311223.0802 -11.9993 -11.2997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 42.7711 114.251 -319.485 114.251 459.03 -3.3817 -319.485 -3.3817 338.393 GPRESSURE: 92000 -14.2828 -0.874733 -312.809 161.904 529.57 16.9033 -285.208 -50.9746 402.633 PRESSAVG: 92000 -106.102 -2.09256 13.1458 -2.09256 58.1892 -13.7243 13.1458 -13.7243 -10.7558 GPRESSAVG: 92000 -108.334 -1.01897 13.712 -2.48515 57.4737 -15.6892 13.6985 -15.6867 -10.78 TIMING: 92000 CPU: 784.841, 0.00836092/step Wall: 784.841, 0.00836092/step, 0.0185798 hours remaining, 3809.125000 MB of memory in use. ENERGY: 92000 1853.7869 10441.8742 6892.4049 84.5368 -67674.4699 -565.3649 0.0000 0.0000 21987.8871 -26979.3449 310.7219 -48967.2320 -26772.2620 310.5469 280.0646 305.9735 311786.7531 -19.5561 -20.5469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -286.974 320.971 159.115 320.971 98.7934 -50.253 159.115 -50.253 -468.196 GPRESSURE: 92500 -261.083 353.222 154.472 168.232 67.1504 -270.178 146.743 -126.444 -447.711 PRESSAVG: 92500 -94.6802 -38.3121 7.30898 -38.3121 42.8126 1.59169 7.30898 1.59169 -7.4648 GPRESSAVG: 92500 -95.2899 -39.9651 7.53602 -36.3098 43.0078 1.61098 9.85781 1.77703 -6.61893 TIMING: 92500 CPU: 789.192, 0.00870104/step Wall: 789.192, 0.00870103/step, 0.0181272 hours remaining, 3809.125000 MB of memory in use. ENERGY: 92500 1858.5414 10471.8311 6936.4747 68.8592 -67621.1235 -778.3074 0.0000 0.0000 21964.6204 -27099.1042 310.3931 -49063.7246 -26902.9109 310.9309 -218.7922 -213.8813 311527.4791 -19.7775 -19.6337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 794.357 LDB: ============== END OF LOAD BALANCING =============== 794.357 LDB: =============== DONE WITH MIGRATION ================ 794.358 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 794.69 LDB: Largest compute 798 load 0.037796 is 12.8% of average load 0.296428 LDB: Average compute 0.010222 is 3.4% of average load 0.296428 LDB: TIME 794.693 LOAD: AVG 0.296428 MAX 0.324832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 794.695 LOAD: AVG 0.296428 MAX 0.324832 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 794.698 LOAD: AVG 0.296428 MAX 0.312614 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 794.7 LDB: =============== DONE WITH MIGRATION ================ 794.703 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 -383.384 235.088 -90.2583 235.088 -263.773 127.355 -90.2583 127.355 236.542 GPRESSURE: 93000 -384.346 102.324 -25.4177 510.484 -70.3767 65.2414 -253.055 41.4312 136.167 PRESSAVG: 93000 20.8707 11.0912 -16.0233 11.0912 -84.726 -49.3897 -16.0233 -49.3897 7.58437 GPRESSAVG: 93000 20.5245 12.2832 -15.6954 9.338 -85.5854 -47.2499 -13.9173 -48.9299 7.65101 TIMING: 93000 CPU: 793.405, 0.00842693/step Wall: 793.405, 0.00842693/step, 0.0163857 hours remaining, 3809.125000 MB of memory in use. ENERGY: 93000 1819.1183 10327.0621 6891.5848 97.2978 -67735.0733 -775.0224 0.0000 0.0000 21867.2772 -27507.7555 309.0175 -49375.0326 -27364.5565 310.3337 -136.8716 -106.1852 310589.2746 -18.7570 -19.1367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -69.836 188.554 152.268 188.554 -166.989 515.816 152.268 515.816 830.591 GPRESSURE: 93500 121.823 251.272 52.6439 55.5055 -176.202 433.844 275.119 198.39 780.429 PRESSAVG: 93500 -27.3178 17.0113 43.6911 17.0113 -98.46 -27.9325 43.6911 -27.9325 4.27422 GPRESSAVG: 93500 -24.5823 16.0039 43.8952 15.9018 -100.254 -28.0484 42.6122 -29.3217 4.29587 TIMING: 93500 CPU: 797.614, 0.00841698/step Wall: 797.614, 0.00841698/step, 0.0151973 hours remaining, 3809.125000 MB of memory in use. ENERGY: 93500 1861.5637 10232.7679 6897.9270 95.1020 -67826.3177 -539.3419 0.0000 0.0000 22017.2685 -27261.0305 311.1371 -49278.2990 -26939.0975 307.2050 197.9220 242.0170 311088.4940 -40.5012 -40.1802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 -109.22 28.3377 -84.5481 28.3377 78.7381 190.766 -84.5481 190.766 -306.793 GPRESSURE: 94000 -86.9863 -156.948 -54.5364 148.924 33.5881 148.497 47.8571 186.021 -192.782 PRESSAVG: 94000 3.93183 83.2963 -30.5124 83.2963 -103.782 44.0771 -30.5124 44.0771 18.0838 GPRESSAVG: 94000 4.68234 82.4419 -30.9745 83.648 -103.536 43.886 -32.8847 42.504 16.96 TIMING: 94000 CPU: 801.838, 0.0084473/step Wall: 801.838, 0.0084473/step, 0.0140788 hours remaining, 3809.125000 MB of memory in use. ENERGY: 94000 1881.7964 10269.6157 6884.6624 77.6207 -67790.1289 -687.6625 0.0000 0.0000 21873.3844 -27490.7119 309.1038 -49364.0963 -27372.3323 310.2991 -112.4251 -82.0601 310307.0284 -27.2553 -27.2980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 113.435 50.1502 90.2693 50.1502 369.963 231.296 90.2693 231.296 331.285 GPRESSURE: 94500 182.999 -142.445 59.8393 -81.242 289.617 51.4052 -18.2711 177.546 363.053 PRESSAVG: 94500 -35.5444 20.8832 -76.194 20.8832 -94.8079 33.6437 -76.194 33.6437 4.20826 GPRESSAVG: 94500 -33.3195 21.2269 -76.0435 20.7396 -96.9662 32.9293 -77.7182 35.2728 3.23609 TIMING: 94500 CPU: 806.045, 0.00841494/step Wall: 806.045, 0.00841494/step, 0.0128562 hours remaining, 3809.125000 MB of memory in use. ENERGY: 94500 1855.4297 10322.8036 6848.9074 89.2961 -67830.2676 -608.8475 0.0000 0.0000 21941.0792 -27381.5990 310.0605 -49322.6782 -27252.2586 309.9884 271.5610 278.5563 309874.1863 -42.0480 -42.3499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 807.868 LDB: ============== END OF LOAD BALANCING =============== 807.868 LDB: =============== DONE WITH MIGRATION ================ 807.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 808.205 LDB: Largest compute 2939 load 0.039396 is 13.2% of average load 0.298272 LDB: Average compute 0.010267 is 3.4% of average load 0.298272 LDB: TIME 808.208 LOAD: AVG 0.298272 MAX 0.323094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 808.211 LOAD: AVG 0.298272 MAX 0.323094 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 808.214 LOAD: AVG 0.298272 MAX 0.314015 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 808.216 LDB: =============== DONE WITH MIGRATION ================ 808.219 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 95000 TO 310 KELVIN. PRESSURE: 95000 59.1959 52.0513 -108.501 52.0513 186.275 -7.72267 -108.501 -7.72267 627.311 GPRESSURE: 95000 163.76 -106.846 2.46248 215.571 97.2971 -118.397 -53.739 20.6737 691.435 PRESSAVG: 95000 -4.03313 -2.10166 -17.029 -2.10166 -8.7163 63.678 -17.029 63.678 5.10001 GPRESSAVG: 95000 -4.07388 -1.75217 -16.393 -2.98225 -10.6711 63.3996 -16.0651 63.6425 5.40031 TIMING: 95000 CPU: 810.304, 0.00851705/step Wall: 810.304, 0.00851705/step, 0.0118292 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95000 1890.9367 10205.5816 6959.2041 83.6115 -67500.6522 -795.4438 0.0000 0.0000 21761.7310 -27395.0311 307.5260 -49156.7621 -27251.8805 309.6128 290.9275 317.4975 310695.5020 -2.5498 -3.1149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 -326.967 -0.543378 -149.88 -0.543378 -222.044 140.133 -149.88 140.133 -42.1009 GPRESSURE: 95500 -249.48 -1.49696 -110.308 -32.8755 -242.732 -70.3623 -277.9 78.2181 64.4183 PRESSAVG: 95500 -19.3171 -41.399 11.1075 -41.399 -60.1079 -44.0342 11.1075 -44.0342 5.65819 GPRESSAVG: 95500 -19.104 -40.3261 13.1584 -41.5172 -57.3603 -45.2068 11.5919 -44.9328 6.55889 TIMING: 95500 CPU: 814.51, 0.0084132/step Wall: 814.51, 0.0084132/step, 0.0105165 hours remaining, 3809.125000 MB of memory in use. ENERGY: 95500 1819.8482 10212.3027 6914.5747 80.3611 -67397.9962 -891.7192 0.0000 0.0000 21973.8148 -27288.8140 310.5231 -49262.6288 -27049.0646 309.5278 -197.0372 -142.5977 311437.3384 -24.5889 -23.3018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 425.646 -60.892 -80.98 -60.892 -74.789 170.306 -80.98 170.306 -875.769 GPRESSURE: 96000 409.528 -169.777 -34.4386 18.5098 -88.6458 155.304 -115.726 -71.786 -829.669 PRESSAVG: 96000 0.00685529 7.19025 -41.2905 7.19025 -51.1698 20.6055 -41.2905 20.6055 -3.4541 GPRESSAVG: 96000 0.137494 6.60583 -40.2261 7.70698 -49.5375 17.9956 -41.4265 20.9774 -2.8495 TIMING: 96000 CPU: 818.743, 0.008466/step Wall: 818.743, 0.008466/step, 0.00940666 hours remaining, 3809.125000 MB of memory in use. ENERGY: 96000 1786.6018 10314.8914 6915.3937 80.5299 -67870.1545 -715.7490 0.0000 0.0000 21889.2152 -27599.2714 309.3276 -49488.4866 -27419.4381 308.9638 -174.9707 -169.5958 310112.4517 -18.2057 -17.4165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 821.403 LDB: ============== END OF LOAD BALANCING =============== 821.403 LDB: =============== DONE WITH MIGRATION ================ 821.404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 821.737 LDB: Largest compute 2882 load 0.040385 is 13.6% of average load 0.297022 LDB: Average compute 0.010257 is 3.5% of average load 0.297022 LDB: TIME 821.74 LOAD: AVG 0.297022 MAX 0.322021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 821.742 LOAD: AVG 0.297022 MAX 0.322021 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 821.744 LOAD: AVG 0.297022 MAX 0.313319 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 821.747 LDB: =============== DONE WITH MIGRATION ================ 821.75 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 292.778 303.117 -263.249 303.117 -210.898 141.845 -263.249 141.845 -20.6998 GPRESSURE: 96500 376.435 430.458 -89.5693 142.07 -236.754 63.2215 -385.899 253.44 -36.6727 PRESSAVG: 96500 41.663 64.5724 -31.4657 64.5724 14.3989 23.9074 -31.4657 23.9074 -6.31319 GPRESSAVG: 96500 41.4851 65.3544 -32.2794 63.6996 11.8543 24.9713 -32.5852 25.5532 -7.27731 TIMING: 96500 CPU: 822.973, 0.00845894/step Wall: 822.973, 0.00845894/step, 0.00822397 hours remaining, 3809.125000 MB of memory in use. ENERGY: 96500 1893.0793 10249.0323 6839.1742 82.7715 -67773.3822 -617.1607 0.0000 0.0000 21970.2536 -27356.2319 310.4727 -49326.4855 -27123.0381 309.4424 20.3935 34.3361 310766.7473 16.5829 15.3540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 -438.975 251.782 241.71 251.782 -198.533 -129.135 241.71 -129.135 -201.645 GPRESSURE: 97000 -353.773 293.822 168.363 109.757 -275.046 -101.76 116.104 -154.048 -204.586 PRESSAVG: 97000 -60.301 48.0838 -28.9149 48.0838 40.457 -8.59856 -28.9149 -8.59856 0.787672 GPRESSAVG: 97000 -61.2635 49.0581 -29.1759 47.2923 39.7045 -8.70101 -31.371 -7.29459 0.571072 TIMING: 97000 CPU: 827.355, 0.0087643/step Wall: 827.355, 0.00876431/step, 0.00730359 hours remaining, 3809.125000 MB of memory in use. ENERGY: 97000 1839.8976 10351.3788 6905.9970 80.5310 -67709.3206 -709.5448 0.0000 0.0000 22063.3265 -27177.7345 311.7880 -49241.0610 -26937.1598 309.5758 -279.7178 -277.8016 311099.6369 -6.3521 -6.9960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 -356.412 307.369 116.627 307.369 -51.8093 25.3436 116.627 25.3436 547.202 GPRESSURE: 97500 -287.995 531.505 248.524 322.847 -8.60079 -66.6336 70.8162 -41.0311 477.92 PRESSAVG: 97500 81.8676 66.0445 -11.6463 66.0445 86.7229 15.1949 -11.6463 15.1949 -3.43702 GPRESSAVG: 97500 81.288 66.7024 -11.7196 65.8486 86.8977 14.9668 -10.9816 15.1446 -3.36857 TIMING: 97500 CPU: 831.538, 0.00836607/step Wall: 831.538, 0.00836607/step, 0.00580977 hours remaining, 3809.125000 MB of memory in use. ENERGY: 97500 1880.7334 10490.3028 6866.8862 80.1407 -67507.6498 -919.4272 0.0000 0.0000 21889.4555 -27219.5585 309.3309 -49109.0140 -27111.3399 312.4003 46.3271 60.4415 310601.6879 55.0511 54.9390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 835.047 LDB: ============== END OF LOAD BALANCING =============== 835.047 LDB: =============== DONE WITH MIGRATION ================ 835.048 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 835.383 LDB: Largest compute 116 load 0.037923 is 12.8% of average load 0.296571 LDB: Average compute 0.010229 is 3.4% of average load 0.296571 LDB: TIME 835.386 LOAD: AVG 0.296571 MAX 0.326226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 835.388 LOAD: AVG 0.296571 MAX 0.326226 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 835.392 LOAD: AVG 0.296571 MAX 0.312742 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 835.394 LDB: =============== DONE WITH MIGRATION ================ 835.396 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 98000 TO 310 KELVIN. PRESSURE: 98000 416.461 59.0203 -57.9894 59.0203 123.468 323.743 -57.9894 323.743 327.808 GPRESSURE: 98000 507.947 -51.6975 -69.6214 -13.4927 191.781 259.193 -190.501 284.64 230.76 PRESSAVG: 98000 51.9845 4.01715 -37.8028 4.01715 142.049 -19.5397 -37.8028 -19.5397 -0.524035 GPRESSAVG: 98000 52.5061 3.82755 -37.4427 7.25183 143.159 -21.3188 -37.6105 -20.1388 -1.79705 TIMING: 98000 CPU: 835.77, 0.00846344/step Wall: 835.77, 0.00846344/step, 0.00470191 hours remaining, 3809.125000 MB of memory in use. ENERGY: 98000 1877.2982 10540.1419 6847.9874 82.3105 -67803.4222 -643.5643 0.0000 0.0000 22042.7729 -27056.4757 311.4976 -49099.2486 -26835.2362 311.4037 289.2455 310.1628 310163.3403 64.5031 64.6226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 305.767 -65.9282 -453.965 -65.9282 416.578 447.756 -453.965 447.756 -154.081 GPRESSURE: 98500 312.257 22.6318 -381.497 -145.001 542.157 466.893 -557.544 466.708 -153.5 PRESSAVG: 98500 123.339 -22.7201 -12.7589 -22.7201 66.9442 -79.4638 -12.7589 -79.4638 5.68704 GPRESSAVG: 98500 124.1 -23.2654 -13.0381 -22.4443 66.0238 -77.4302 -10.2164 -77.3529 6.35993 TIMING: 98500 CPU: 839.956, 0.00837323/step Wall: 839.956, 0.00837323/step, 0.00348885 hours remaining, 3809.125000 MB of memory in use. ENERGY: 98500 1856.2510 10295.9437 6985.3764 77.8343 -68044.5011 -525.8375 0.0000 0.0000 22014.6905 -27340.2428 311.1007 -49354.9333 -27211.6835 311.2350 189.4212 233.6382 309837.4733 65.3236 65.4944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE 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 REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 67.8793 -503.981 369.772 -503.981 -321.181 -202.948 369.772 -202.948 270.065 GPRESSURE: 99000 -49.8479 -365.632 429.978 -432.597 -10.2809 -120.561 423.166 -222.202 205.457 PRESSAVG: 99000 27.3493 33.0129 -22.8412 33.0129 -27.1235 8.47593 -22.8412 8.47593 1.50306 GPRESSAVG: 99000 27.6228 33.1287 -21.5431 35.3729 -26.2398 9.23693 -22.5261 8.68679 2.2126 TIMING: 99000 CPU: 844.175, 0.00843799/step Wall: 844.175, 0.00843799/step, 0.00234388 hours remaining, 3809.125000 MB of memory in use. ENERGY: 99000 1877.0735 10248.6331 6885.6192 94.8127 -67968.9355 -724.1437 0.0000 0.0000 21774.8482 -27812.0925 307.7114 -49586.9408 -27654.2314 309.1139 5.5881 48.4428 309710.8001 0.5763 1.1986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 848.521 LDB: ============== END OF LOAD BALANCING =============== 848.521 LDB: =============== DONE WITH MIGRATION ================ 848.522 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 848.859 LDB: Largest compute 131 load 0.041458 is 14.0% of average load 0.296460 LDB: Average compute 0.010255 is 3.5% of average load 0.296460 LDB: TIME 848.862 LOAD: AVG 0.29646 MAX 0.322315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 848.864 LOAD: AVG 0.29646 MAX 0.322315 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 848.868 LOAD: AVG 0.29646 MAX 0.312647 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 848.87 LDB: =============== DONE WITH MIGRATION ================ 848.872 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 -63.1049 64.2901 -94.6972 64.2901 -327.288 -237.599 -94.6972 -237.599 -477.835 GPRESSURE: 99500 7.90462 4.33021 58.0217 81.1549 -264.767 -197.908 -267.733 -350.269 -473.004 PRESSAVG: 99500 65.9939 -22.6301 -10.4612 -22.6301 -8.89635 39.9804 -10.4612 39.9804 14.0373 GPRESSAVG: 99500 68.8761 -22.9359 -11.2826 -22.5713 -9.75229 40.1576 -12.0005 39.0039 14.9778 TIMING: 99500 CPU: 848.405, 0.00845983/step Wall: 848.405, 0.00845983/step, 0.00117498 hours remaining, 3809.125000 MB of memory in use. ENERGY: 99500 1883.7365 10206.8257 6866.4625 83.1660 -67993.4056 -681.1249 0.0000 0.0000 22043.7806 -27590.5592 311.5118 -49634.3399 -27393.3481 308.5384 -289.4095 -243.2887 310135.6723 23.7116 24.7005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -282.687 51.2956 253.241 51.2956 605.092 -72.566 253.241 -72.566 -787.608 GPRESSURE: 100000 -70.7096 -95.6046 247.865 -16.4772 425.294 -149.701 425.608 39.5393 -744.557 PRESSAVG: 100000 31.4997 4.04464 5.45756 4.04464 19.0309 25.3078 5.45756 25.3078 8.63607 GPRESSAVG: 100000 31.1733 2.02442 5.66501 0.772161 18.8893 24.8176 4.36945 26.8716 8.30045 TIMING: 100000 CPU: 852.641, 0.00847089/step Wall: 852.641, 0.00847089/step, 0 hours remaining, 3809.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 1859.8635 10198.9967 6886.9127 90.6534 -67891.2013 -720.0847 0.0000 0.0000 21875.9385 -27698.9211 309.1399 -49574.8596 -27423.6575 308.8965 -155.0677 -129.9908 310105.3036 19.7222 19.4544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE 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 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 854.705505 CPUTime: 854.705505 Memory: 3809.125000 MB End of program Application 6219032 resources: utime ~109038s, stime ~425s, Rss ~45636, inblocks ~111190, outblocks ~945311