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 nid00284 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.079334 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_proD 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 74.6729 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 0.000137733 -0.000611434 0.000282816 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 1400587798 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: 1.05588 Info: TIME FOR READING PDB FILE: 0.107561 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71208 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 = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 1.00916 g/cm^3 Info: ATOM DENSITY = 0.103966 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.32515 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00047183 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.23722 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000472069 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000211 s, 3322.03 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 -0.00148131 -0.0725806 0.0104645 Info: LARGEST PATCH (46) HAS 441 ATOMS Info: Startup phase 4 took 0.0239811 s, 3326.93 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 0.00686383 s, 3326.93 MB of memory in use Info: Startup phase 6 took 0.00574398 s, 3326.93 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0113451 s, 3326.93 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 0.00863695 s, 3326.93 MB of memory in use Info: Startup phase 9 took 0.000243902 s, 3326.93 MB of memory in use Info: Startup phase 10 took 7.70092e-05 s, 3326.93 MB of memory in use Info: Finished startup at 1.62041 s, 3326.93 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -509.857 34.4692 69.8076 34.4692 -421.178 112.067 69.8076 112.067 -351.85 GPRESSURE: 0 -402.393 93.6256 123.3 34.9844 -443.722 155.696 -168.756 317.193 -392.483 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1910.1383 10219.8145 6926.2759 77.9126 -67633.5075 -687.0858 0.0000 0.0000 21876.2517 -27310.2003 309.1965 -49186.4520 -27136.2694 309.1965 -427.6281 -412.8660 310679.6850 -427.6281 -412.8660 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.74176 LDB: ============== END OF LOAD BALANCING =============== 1.74212 LDB: =============== DONE WITH MIGRATION ================ 1.7438 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.14695 LDB: Largest compute 1158 load 0.093273 is 39.7% of average load 0.235000 LDB: Average compute 0.009708 is 4.1% of average load 0.235000 LDB: Partitioning computes with target load 0.023500 LDB: Partitioning compute 159 with load 0.055344 by 3 LDB: Partitioning compute 1818 with load 0.078359 by 4 LDB: Partitioning compute 1822 with load 0.024494 by 2 LDB: Partitioning compute 1832 with load 0.029033 by 2 LDB: Partitioning compute 103 with load 0.046360 by 2 LDB: Partitioning compute 586 with load 0.066305 by 3 LDB: Partitioning compute 590 with load 0.023507 by 2 LDB: Partitioning compute 600 with load 0.026621 by 2 LDB: Partitioning compute 102 with load 0.049870 by 3 LDB: Partitioning compute 564 with load 0.077287 by 4 LDB: Partitioning compute 578 with load 0.030943 by 2 LDB: Partitioning compute 148 with load 0.047095 by 3 LDB: Partitioning compute 1576 with load 0.070549 by 4 LDB: Partitioning compute 112 with load 0.041044 by 2 LDB: Partitioning compute 784 with load 0.064212 by 3 LDB: Partitioning compute 165 with load 0.056493 by 3 LDB: Partitioning compute 1950 with load 0.081439 by 4 LDB: Partitioning compute 1954 with load 0.024115 by 2 LDB: Partitioning compute 1964 with load 0.027796 by 2 LDB: Partitioning compute 107 with load 0.053595 by 3 LDB: Partitioning compute 674 with load 0.086495 by 4 LDB: Partitioning compute 678 with load 0.024892 by 2 LDB: Partitioning compute 688 with load 0.025846 by 2 LDB: Partitioning compute 145 with load 0.055351 by 3 LDB: Partitioning compute 1510 with load 0.080443 by 4 LDB: Partitioning compute 1514 with load 0.024455 by 2 LDB: Partitioning compute 1524 with load 0.033975 by 2 LDB: Partitioning compute 110 with load 0.050826 by 3 LDB: Partitioning compute 740 with load 0.072002 by 4 LDB: Partitioning compute 754 with load 0.026690 by 2 LDB: Partitioning compute 128 with load 0.046431 by 2 LDB: Partitioning compute 1136 with load 0.073735 by 4 LDB: Partitioning compute 1150 with load 0.028114 by 2 LDB: Partitioning compute 91 with load 0.057810 by 3 LDB: Partitioning compute 322 with load 0.088271 by 4 LDB: Partitioning compute 326 with load 0.023728 by 2 LDB: Partitioning compute 336 with load 0.032234 by 2 LDB: Partitioning compute 131 with load 0.052853 by 3 LDB: Partitioning compute 1202 with load 0.084141 by 4 LDB: Partitioning compute 1216 with load 0.029133 by 2 LDB: Partitioning compute 113 with load 0.052487 by 3 LDB: Partitioning compute 806 with load 0.086650 by 4 LDB: Partitioning compute 810 with load 0.026111 by 2 LDB: Partitioning compute 820 with load 0.029377 by 2 LDB: Partitioning compute 134 with load 0.051145 by 3 LDB: Partitioning compute 1268 with load 0.073140 by 4 LDB: Partitioning compute 1282 with load 0.028863 by 2 LDB: Partitioning compute 136 with load 0.043611 by 2 LDB: Partitioning compute 1312 with load 0.066182 by 3 LDB: Partitioning compute 1326 with load 0.032402 by 2 LDB: Partitioning compute 139 with load 0.044808 by 2 LDB: Partitioning compute 1378 with load 0.070717 by 4 LDB: Partitioning compute 1392 with load 0.027204 by 2 LDB: Partitioning compute 157 with load 0.051931 by 3 LDB: Partitioning compute 1774 with load 0.074858 by 4 LDB: Partitioning compute 117 with load 0.050476 by 3 LDB: Partitioning compute 894 with load 0.073642 by 4 LDB: Partitioning compute 908 with load 0.025048 by 2 LDB: Partitioning compute 101 with load 0.051784 by 3 LDB: Partitioning compute 542 with load 0.077902 by 4 LDB: Partitioning compute 546 with load 0.024130 by 2 LDB: Partitioning compute 556 with load 0.030367 by 2 LDB: Partitioning compute 99 with load 0.045530 by 2 LDB: Partitioning compute 498 with load 0.068116 by 3 LDB: Partitioning compute 512 with load 0.028844 by 2 LDB: Partitioning compute 122 with load 0.053766 by 3 LDB: Partitioning compute 1004 with load 0.087408 by 4 LDB: Partitioning compute 1008 with load 0.027830 by 2 LDB: Partitioning compute 1018 with load 0.028219 by 2 LDB: Partitioning compute 126 with load 0.048610 by 3 LDB: Partitioning compute 1092 with load 0.072229 by 4 LDB: Partitioning compute 1106 with load 0.024886 by 2 LDB: Partitioning compute 143 with load 0.051281 by 3 LDB: Partitioning compute 1466 with load 0.066365 by 3 LDB: Partitioning compute 1470 with load 0.024567 by 2 LDB: Partitioning compute 1480 with load 0.028031 by 2 LDB: Partitioning compute 150 with load 0.043754 by 2 LDB: Partitioning compute 1620 with load 0.068206 by 3 LDB: Partitioning compute 164 with load 0.053815 by 3 LDB: Partitioning compute 1928 with load 0.080685 by 4 LDB: Partitioning compute 1932 with load 0.023774 by 2 LDB: Partitioning compute 1942 with load 0.027704 by 2 LDB: Partitioning compute 96 with load 0.053044 by 3 LDB: Partitioning compute 432 with load 0.084037 by 4 LDB: Partitioning compute 446 with load 0.030136 by 2 LDB: Partitioning compute 88 with load 0.053395 by 3 LDB: Partitioning compute 256 with load 0.081413 by 4 LDB: Partitioning compute 260 with load 0.026328 by 2 LDB: Partitioning compute 270 with load 0.033813 by 2 LDB: Partitioning compute 138 with load 0.055608 by 3 LDB: Partitioning compute 1356 with load 0.075137 by 4 LDB: Partitioning compute 1360 with load 0.027729 by 2 LDB: Partitioning compute 1370 with load 0.034219 by 2 LDB: Partitioning compute 109 with load 0.039732 by 2 LDB: Partitioning compute 718 with load 0.065648 by 3 LDB: Partitioning compute 732 with load 0.023668 by 2 LDB: Partitioning compute 152 with load 0.049782 by 3 LDB: Partitioning compute 1664 with load 0.079989 by 4 LDB: Partitioning compute 1668 with load 0.024266 by 2 LDB: Partitioning compute 1678 with load 0.025262 by 2 LDB: Partitioning compute 130 with load 0.064500 by 3 LDB: Partitioning compute 1180 with load 0.084418 by 4 LDB: Partitioning compute 1184 with load 0.024742 by 2 LDB: Partitioning compute 1194 with load 0.032533 by 2 LDB: Partitioning compute 92 with load 0.056819 by 3 LDB: Partitioning compute 344 with load 0.087929 by 4 LDB: Partitioning compute 358 with load 0.031892 by 2 LDB: Partitioning compute 151 with load 0.049149 by 3 LDB: Partitioning compute 1642 with load 0.065228 by 3 LDB: Partitioning compute 118 with load 0.050828 by 3 LDB: Partitioning compute 916 with load 0.066342 by 3 LDB: Partitioning compute 95 with load 0.057134 by 3 LDB: Partitioning compute 410 with load 0.084961 by 4 LDB: Partitioning compute 414 with load 0.025246 by 2 LDB: Partitioning compute 424 with load 0.033401 by 2 LDB: Partitioning compute 90 with load 0.051045 by 3 LDB: Partitioning compute 300 with load 0.071813 by 4 LDB: Partitioning compute 314 with load 0.030726 by 2 LDB: Partitioning compute 116 with load 0.049907 by 3 LDB: Partitioning compute 872 with load 0.078085 by 4 LDB: Partitioning compute 886 with load 0.031145 by 2 LDB: Partitioning compute 125 with load 0.049993 by 3 LDB: Partitioning compute 1070 with load 0.066187 by 3 LDB: Partitioning compute 1074 with load 0.024531 by 2 LDB: Partitioning compute 1084 with load 0.026735 by 2 LDB: Partitioning compute 137 with load 0.053598 by 3 LDB: Partitioning compute 1334 with load 0.072491 by 4 LDB: Partitioning compute 1348 with load 0.027089 by 2 LDB: Partitioning compute 93 with load 0.057896 by 3 LDB: Partitioning compute 366 with load 0.083524 by 4 LDB: Partitioning compute 370 with load 0.025788 by 2 LDB: Partitioning compute 380 with load 0.030669 by 2 LDB: Partitioning compute 158 with load 0.056021 by 3 LDB: Partitioning compute 1796 with load 0.082691 by 4 LDB: Partitioning compute 1800 with load 0.024614 by 2 LDB: Partitioning compute 1810 with load 0.026779 by 2 LDB: Partitioning compute 149 with load 0.052353 by 3 LDB: Partitioning compute 1598 with load 0.070918 by 4 LDB: Partitioning compute 1602 with load 0.023715 by 2 LDB: Partitioning compute 1612 with load 0.027676 by 2 LDB: Partitioning compute 123 with load 0.054132 by 3 LDB: Partitioning compute 1026 with load 0.072582 by 4 LDB: Partitioning compute 1040 with load 0.024023 by 2 LDB: Partitioning compute 97 with load 0.054976 by 3 LDB: Partitioning compute 454 with load 0.079720 by 4 LDB: Partitioning compute 468 with load 0.028561 by 2 LDB: Partitioning compute 144 with load 0.047684 by 3 LDB: Partitioning compute 1488 with load 0.079024 by 4 LDB: Partitioning compute 1492 with load 0.024990 by 2 LDB: Partitioning compute 1502 with load 0.030098 by 2 LDB: Partitioning compute 155 with load 0.050916 by 3 LDB: Partitioning compute 1730 with load 0.075031 by 4 LDB: Partitioning compute 1744 with load 0.024525 by 2 LDB: Partitioning compute 89 with load 0.048027 by 3 LDB: Partitioning compute 278 with load 0.071037 by 4 LDB: Partitioning compute 292 with load 0.025885 by 2 LDB: Partitioning compute 166 with load 0.047707 by 3 LDB: Partitioning compute 1972 with load 0.070926 by 4 LDB: Partitioning compute 1986 with load 0.024042 by 2 LDB: Partitioning compute 104 with load 0.050366 by 3 LDB: Partitioning compute 608 with load 0.082855 by 4 LDB: Partitioning compute 612 with load 0.023982 by 2 LDB: Partitioning compute 622 with load 0.033315 by 2 LDB: Partitioning compute 132 with load 0.061388 by 3 LDB: Partitioning compute 1224 with load 0.088044 by 4 LDB: Partitioning compute 1228 with load 0.024608 by 2 LDB: Partitioning compute 1238 with load 0.037196 by 2 LDB: Partitioning compute 160 with load 0.050075 by 3 LDB: Partitioning compute 1840 with load 0.077946 by 4 LDB: Partitioning compute 1844 with load 0.026214 by 2 LDB: Partitioning compute 1854 with load 0.029253 by 2 LDB: Partitioning compute 146 with load 0.049278 by 3 LDB: Partitioning compute 1532 with load 0.069467 by 3 LDB: Partitioning compute 1546 with load 0.030433 by 2 LDB: Partitioning compute 111 with load 0.048990 by 3 LDB: Partitioning compute 762 with load 0.073727 by 4 LDB: Partitioning compute 776 with load 0.024639 by 2 LDB: Partitioning compute 153 with load 0.055396 by 3 LDB: Partitioning compute 1686 with load 0.076842 by 4 LDB: Partitioning compute 1700 with load 0.026376 by 2 LDB: Partitioning compute 167 with load 0.055465 by 3 LDB: Partitioning compute 1994 with load 0.074434 by 4 LDB: Partitioning compute 2008 with load 0.026208 by 2 LDB: Partitioning compute 124 with load 0.053821 by 3 LDB: Partitioning compute 1048 with load 0.079916 by 4 LDB: Partitioning compute 1062 with load 0.028093 by 2 LDB: Partitioning compute 98 with load 0.051825 by 3 LDB: Partitioning compute 476 with load 0.070715 by 4 LDB: Partitioning compute 490 with load 0.027475 by 2 LDB: Partitioning compute 114 with load 0.051271 by 3 LDB: Partitioning compute 828 with load 0.068723 by 3 LDB: Partitioning compute 842 with load 0.030586 by 2 LDB: Partitioning compute 147 with load 0.052742 by 3 LDB: Partitioning compute 1554 with load 0.077585 by 4 LDB: Partitioning compute 1558 with load 0.024231 by 2 LDB: Partitioning compute 1568 with load 0.025873 by 2 LDB: Partitioning compute 162 with load 0.047100 by 3 LDB: Partitioning compute 1884 with load 0.064247 by 3 LDB: Partitioning compute 84 with load 0.054070 by 3 LDB: Partitioning compute 168 with load 0.083368 by 4 LDB: Partitioning compute 172 with load 0.028670 by 2 LDB: Partitioning compute 182 with load 0.035351 by 2 LDB: Partitioning compute 105 with load 0.056043 by 3 LDB: Partitioning compute 630 with load 0.086134 by 4 LDB: Partitioning compute 644 with load 0.029917 by 2 LDB: Partitioning compute 129 with load 0.056576 by 3 LDB: Partitioning compute 1158 with load 0.093273 by 4 LDB: Partitioning compute 1172 with load 0.033155 by 2 LDB: Partitioning compute 86 with load 0.056071 by 3 LDB: Partitioning compute 212 with load 0.085534 by 4 LDB: Partitioning compute 216 with load 0.028953 by 2 LDB: Partitioning compute 226 with load 0.035506 by 2 LDB: Partitioning compute 120 with load 0.053428 by 3 LDB: Partitioning compute 960 with load 0.084316 by 4 LDB: Partitioning compute 964 with load 0.025595 by 2 LDB: Partitioning compute 974 with load 0.028991 by 2 LDB: Partitioning compute 140 with load 0.048225 by 3 LDB: Partitioning compute 1400 with load 0.075675 by 4 LDB: Partitioning compute 1414 with load 0.026532 by 2 LDB: Partitioning compute 154 with load 0.055465 by 3 LDB: Partitioning compute 1708 with load 0.082855 by 4 LDB: Partitioning compute 1722 with load 0.026983 by 2 LDB: Partitioning compute 127 with load 0.050591 by 3 LDB: Partitioning compute 1114 with load 0.068114 by 3 LDB: Partitioning compute 1128 with load 0.028033 by 2 LDB: Partitioning compute 133 with load 0.051617 by 3 LDB: Partitioning compute 1246 with load 0.080940 by 4 LDB: Partitioning compute 1260 with load 0.032834 by 2 LDB: Partitioning compute 106 with load 0.050842 by 3 LDB: Partitioning compute 652 with load 0.073124 by 4 LDB: Partitioning compute 666 with load 0.025555 by 2 LDB: Partitioning compute 156 with load 0.049426 by 3 LDB: Partitioning compute 1752 with load 0.072506 by 4 LDB: Partitioning compute 1766 with load 0.026784 by 2 LDB: Partitioning compute 119 with load 0.041191 by 2 LDB: Partitioning compute 938 with load 0.066222 by 3 LDB: Partitioning compute 952 with load 0.023711 by 2 LDB: Partitioning compute 161 with load 0.050519 by 3 LDB: Partitioning compute 1862 with load 0.079159 by 4 LDB: Partitioning compute 1866 with load 0.024885 by 2 LDB: Partitioning compute 1876 with load 0.026236 by 2 LDB: Partitioning compute 94 with load 0.049095 by 3 LDB: Partitioning compute 388 with load 0.075621 by 4 LDB: Partitioning compute 402 with load 0.027178 by 2 LDB: Partitioning compute 85 with load 0.051729 by 3 LDB: Partitioning compute 190 with load 0.083493 by 4 LDB: Partitioning compute 194 with load 0.023565 by 2 LDB: Partitioning compute 204 with load 0.028267 by 2 LDB: Partitioning compute 141 with load 0.058425 by 3 LDB: Partitioning compute 1422 with load 0.081367 by 4 LDB: Partitioning compute 1426 with load 0.025534 by 2 LDB: Partitioning compute 1436 with load 0.033275 by 2 LDB: Partitioning compute 135 with load 0.052479 by 3 LDB: Partitioning compute 1290 with load 0.071525 by 4 LDB: Partitioning compute 1304 with load 0.025742 by 2 LDB: Partitioning compute 87 with load 0.050733 by 3 LDB: Partitioning compute 234 with load 0.071874 by 4 LDB: Partitioning compute 248 with load 0.028733 by 2 LDB: Partitioning compute 115 with load 0.047718 by 3 LDB: Partitioning compute 850 with load 0.068846 by 3 LDB: Partitioning compute 142 with load 0.044484 by 2 LDB: Partitioning compute 1444 with load 0.070005 by 3 LDB: Partitioning compute 1458 with load 0.025306 by 2 LDB: Partitioning compute 108 with load 0.060864 by 3 LDB: Partitioning compute 696 with load 0.075814 by 4 LDB: Partitioning compute 710 with load 0.029077 by 2 LDB: Partitioning compute 121 with load 0.055766 by 3 LDB: Partitioning compute 982 with load 0.083753 by 4 LDB: Partitioning compute 986 with load 0.026364 by 2 LDB: Partitioning compute 996 with load 0.027704 by 2 LDB: Partitioning compute 163 with load 0.044823 by 2 LDB: Partitioning compute 1906 with load 0.069352 by 3 LDB: Partitioning compute 1920 with load 0.025244 by 2 LDB: Partitioning compute 100 with load 0.055676 by 3 LDB: Partitioning compute 520 with load 0.083034 by 4 LDB: Partitioning compute 534 with load 0.036071 by 2 LDB: Increased migratable compute count from 2352 to 2851 LDB: Largest unpartitionable compute is 0.014343 LDB: ============== END OF LOAD BALANCING =============== 2.1517 LDB: =============== DONE WITH MIGRATION ================ 2.15724 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0126468 s/step 0.0731875 days/ns 3326.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.25873 LDB: ============== END OF LOAD BALANCING =============== 2.25888 LDB: =============== DONE WITH MIGRATION ================ 2.25986 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.65503 LDB: Largest compute 3081 load 0.025173 is 10.7% of average load 0.234228 LDB: Average compute 0.007979 is 3.4% of average load 0.234228 LDB: TIME 2.65726 LOAD: AVG 0.234228 MAX 0.393681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3326.93 MB LDB: TIME 2.66666 LOAD: AVG 0.234228 MAX 0.281058 PROXIES: TOTAL 1029 MAXPE 17 MAXPATCH 16 TorusLB MEM: 3326.93 MB LDB: ============== END OF LOAD BALANCING =============== 2.67421 LDB: =============== DONE WITH MIGRATION ================ 2.67836 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0122982 s/step 0.07117 days/ns 3344.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.05448 LDB: Largest compute 3081 load 0.035947 is 12.1% of average load 0.298283 LDB: Average compute 0.010351 is 3.5% of average load 0.298283 LDB: TIME 3.05666 LOAD: AVG 0.298283 MAX 0.374092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3362.93 MB LDB: TIME 3.0579 LOAD: AVG 0.298283 MAX 0.374092 PROXIES: TOTAL 1029 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3362.93 MB LDB: TIME 3.09919 LOAD: AVG 0.298283 MAX 0.314627 PROXIES: TOTAL 1149 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3362.93 MB LDB: ============== END OF LOAD BALANCING =============== 3.1034 LDB: =============== DONE WITH MIGRATION ================ 3.10651 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00942283 s/step 0.0545302 days/ns 3362.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.46975 LDB: Largest compute 3096 load 0.036007 is 11.9% of average load 0.301755 LDB: Average compute 0.010405 is 3.4% of average load 0.301755 LDB: TIME 3.47275 LOAD: AVG 0.301755 MAX 0.340381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3362.93 MB LDB: TIME 3.47413 LOAD: AVG 0.301755 MAX 0.340381 PROXIES: TOTAL 1149 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3362.93 MB LDB: TIME 3.4861 LOAD: AVG 0.301755 MAX 0.318173 PROXIES: TOTAL 1141 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3362.93 MB LDB: ============== END OF LOAD BALANCING =============== 3.48926 LDB: =============== DONE WITH MIGRATION ================ 3.49185 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00897095 s/step 0.0519152 days/ns 3362.93 MB memory Info: Benchmark time: 128 CPUs 0.00846478 s/step 0.048986 days/ns 3362.93 MB memory Info: Benchmark time: 128 CPUs 0.00848808 s/step 0.0491208 days/ns 3362.93 MB memory 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 0.004 seconds, 3507.906 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, 3507.906 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -703.226 165.134 -80.1232 165.134 217.485 -47.9967 -80.1232 -47.9967 235.423 GPRESSURE: 500 -601.737 276.61 -145.657 272.027 294.767 -66.471 -54.3379 -170.652 131.652 PRESSAVG: 500 -21.7027 -42.9365 30.8403 -42.9365 -22.1239 1.32591 30.8403 1.32591 5.24235 GPRESSAVG: 500 -21.2597 -44.6975 28.9307 -43.6245 -26.2707 -0.0145315 32.6103 2.66954 5.68973 TIMING: 500 CPU: 4.79424, 0.00949048/step Wall: 4.79424, 0.00949048/step, 0.262306 hours remaining, 3507.906250 MB of memory in use. ENERGY: 500 1833.0608 10243.1940 6904.3191 74.5747 -67798.2023 -750.1658 0.0000 0.0000 21840.0430 -27653.1766 308.6847 -49493.2196 -27554.9899 309.5741 -83.4395 -58.4393 310666.4621 -12.8614 -13.9469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 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 0.004 seconds, 3574.297 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, 3574.297 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -412.537 365.05 -161.774 365.05 77.6553 -189.174 -161.774 -189.174 1388.95 GPRESSURE: 1000 -317.73 239.771 -208.221 368.906 151.748 -255.161 -164.466 -201.132 1258.13 PRESSAVG: 1000 -21.2626 -40.6642 -3.01731 -40.6642 -7.90712 2.55732 -3.01731 2.55732 -18.4757 GPRESSAVG: 1000 -22.4487 -40.1608 -3.74705 -39.1211 -9.54188 1.93408 0.0511213 1.98083 -17.0928 TIMING: 1000 CPU: 9.03622, 0.00848395/step Wall: 9.03622, 0.00848395/step, 0.233309 hours remaining, 3574.296875 MB of memory in use. ENERGY: 1000 1799.3856 10284.0108 6887.7683 81.7590 -67903.1224 -488.7970 0.0000 0.0000 21912.0302 -27426.9654 309.7021 -49338.9957 -27249.4098 308.3040 351.3561 364.0485 310473.7089 -15.8818 -16.3611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 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 0.027 seconds, 3610.297 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.002 seconds, 3610.297 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 149.959 -68.4729 -116.65 -68.4729 -388.618 235.937 -116.65 235.937 479.458 GPRESSURE: 1500 128.225 202.028 24.823 73.0007 -366.47 243.165 -40.5112 70.3127 518.215 PRESSAVG: 1500 -25.1206 -52.4902 16.9936 -52.4902 -29.144 71.0745 16.9936 71.0745 -0.3489 GPRESSAVG: 1500 -25.7671 -51.934 18.0493 -52.2796 -29.9992 71.4538 16.0215 73.5014 1.2534 TIMING: 1500 CPU: 13.317, 0.00856163/step Wall: 13.317, 0.00856163/step, 0.234256 hours remaining, 3610.296875 MB of memory in use. ENERGY: 1500 1880.9269 10361.0486 6902.8650 77.2743 -68207.8708 -466.5037 0.0000 0.0000 21910.4435 -27541.8162 309.6797 -49452.2597 -27417.0822 309.2403 80.2661 93.3232 309155.4001 -18.2045 -18.1709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.7794 LDB: ============== END OF LOAD BALANCING =============== 16.7796 LDB: =============== DONE WITH MIGRATION ================ 16.7805 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.1218 LDB: Largest compute 3190 load 0.036933 is 12.4% of average load 0.297380 LDB: Average compute 0.010164 is 3.4% of average load 0.297380 LDB: TIME 17.1248 LOAD: AVG 0.29738 MAX 0.328687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3610.3 MB LDB: TIME 17.1262 LOAD: AVG 0.29738 MAX 0.328687 PROXIES: TOTAL 1141 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3610.3 MB LDB: TIME 17.1322 LOAD: AVG 0.29738 MAX 0.313609 PROXIES: TOTAL 1137 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3610.3 MB LDB: ============== END OF LOAD BALANCING =============== 17.1341 LDB: =============== DONE WITH MIGRATION ================ 17.1363 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, 3610.297 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3610.297 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -154.577 -239.104 -748.433 -239.104 -499.854 323.25 -748.433 323.25 -478.62 GPRESSURE: 2000 -272.746 -161.607 -570.071 -283.763 -595.29 227.591 -659.063 360.027 -263.957 PRESSAVG: 2000 16.9093 -46.1415 36.6444 -46.1415 59.7857 58.8971 36.6444 58.8971 -0.859967 GPRESSAVG: 2000 16.6865 -46.1689 37.1418 -47.3707 60.8138 58.0403 36.9419 60.9258 -2.41468 TIMING: 2000 CPU: 17.5878, 0.00854153/step Wall: 17.5878, 0.00854153/step, 0.232519 hours remaining, 3610.296875 MB of memory in use. ENERGY: 2000 1830.2383 10306.3281 6915.9481 85.8170 -67565.6718 -906.3890 0.0000 0.0000 21722.5951 -27611.1343 307.0247 -49333.7294 -27590.5862 310.7889 -377.6837 -377.3311 310060.7161 25.2783 25.0285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 281.035 -615.312 -3.71529 -615.312 -112.312 215.453 -3.71529 215.453 -617.266 GPRESSURE: 2500 74.6416 -430.071 -16.3415 -438.257 49.1041 165.485 115.618 143.614 -533.94 PRESSAVG: 2500 -73.8719 -21.7322 49.908 -21.7322 57.7394 23.7867 49.908 23.7867 4.57818 GPRESSAVG: 2500 -73.5271 -22.7119 49.8708 -20.1927 59.2149 23.975 49.1118 22.5446 3.074 TIMING: 2500 CPU: 21.8384, 0.00850116/step Wall: 21.8384, 0.00850116/step, 0.23024 hours remaining, 3634.296875 MB of memory in use. ENERGY: 2500 1864.9399 10283.9759 6900.4435 88.5258 -67863.5875 -707.0614 0.0000 0.0000 21854.2833 -27578.4805 308.8860 -49432.7638 -27401.8882 308.4374 -149.5142 -136.7313 310309.0995 -3.8514 -3.7461 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, 3634.297 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, 3634.297 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 0.011 seconds, 3646.297 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 377.123 120.672 -416.356 120.672 167.65 -514.504 -416.356 -514.504 171.855 GPRESSURE: 3000 518.79 -54.3091 -450.123 91.5822 175.196 -497.604 -493.075 -275.009 159.598 PRESSAVG: 3000 73.9267 -12.5369 94.0255 -12.5369 81.8499 -12.2029 94.0255 -12.2029 9.37982 GPRESSAVG: 3000 73.9414 -13.2815 91.5793 -15.3562 82.7671 -12.214 94.9021 -13.8103 8.06023 TIMING: 3000 CPU: 26.1303, 0.00858385/step Wall: 26.1303, 0.00858385/step, 0.231287 hours remaining, 3646.296875 MB of memory in use. ENERGY: 3000 1855.5650 10423.2021 6884.0904 80.8896 -67846.9551 -535.7897 0.0000 0.0000 22004.5291 -27134.4685 311.0095 -49138.9976 -26897.2003 308.8658 238.8761 284.5280 309971.4722 55.0521 54.9229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.48 LDB: ============== END OF LOAD BALANCING =============== 30.4801 LDB: =============== DONE WITH MIGRATION ================ 30.4811 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.8258 LDB: Largest compute 930 load 0.039315 is 13.2% of average load 0.296868 LDB: Average compute 0.010171 is 3.4% of average load 0.296868 LDB: TIME 30.829 LOAD: AVG 0.296868 MAX 0.330386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.3 MB LDB: TIME 30.8304 LOAD: AVG 0.296868 MAX 0.330386 PROXIES: TOTAL 1137 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3646.3 MB LDB: TIME 30.8382 LOAD: AVG 0.296868 MAX 0.313096 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3646.3 MB LDB: ============== END OF LOAD BALANCING =============== 30.8407 LDB: =============== DONE WITH MIGRATION ================ 30.8436 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, 3670.297 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 -764.825 402.381 -140.302 402.381 314.32 291.02 -140.302 291.02 228.402 GPRESSURE: 3500 -650.494 300.277 -93.4551 368.858 235.973 287.663 -198.366 364.794 250.52 PRESSAVG: 3500 -27.0049 -27.2994 24.7127 -27.2994 -13.8202 -5.36971 24.7127 -5.36971 -12.3881 GPRESSAVG: 3500 -26.0961 -28.2781 25.9978 -27.2349 -14.3292 -4.72089 26.1799 -6.4439 -12.9123 TIMING: 3500 CPU: 30.4439, 0.00862728/step Wall: 30.4439, 0.00862728/step, 0.231259 hours remaining, 3670.296875 MB of memory in use. ENERGY: 3500 1849.5061 10269.4753 6876.9329 80.8424 -67773.0030 -788.9395 0.0000 0.0000 21920.7052 -27564.4805 309.8248 -49485.1857 -27408.8107 309.9484 -74.0343 -54.6669 309632.2949 -17.7377 -17.7792 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, 3676.297 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 -64.1658 -60.5979 -176.831 -60.5979 -54.7863 25.2953 -176.831 25.2953 85.328 GPRESSURE: 4000 -156.092 -222.742 -104.798 216.5 102.135 300.426 -326.645 234.1 77.2449 PRESSAVG: 4000 56.7994 -21.7345 -12.0449 -21.7345 155.114 1.88461 -12.0449 1.88461 7.07079 GPRESSAVG: 4000 55.5332 -21.8413 -13.5079 -22.374 157.056 1.79114 -11.5511 3.57388 7.34151 TIMING: 4000 CPU: 34.7063, 0.00852465/step Wall: 34.7063, 0.00852465/step, 0.227324 hours remaining, 3676.296875 MB of memory in use. ENERGY: 4000 1845.5333 10197.2607 6944.5933 78.2867 -67970.5770 -660.9624 0.0000 0.0000 22072.9926 -27492.8728 311.9772 -49565.8653 -27260.0371 309.6443 -11.2080 7.7625 309432.3041 72.9948 73.3104 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 0.003 seconds, 3688.297 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 61.8411 -102.037 15.7713 -102.037 618.737 -270.272 15.7713 -270.272 325.627 GPRESSURE: 4500 208.319 248.165 82.5246 214.939 523.331 -271.09 93.2527 -283.513 380.007 PRESSAVG: 4500 64.5001 -5.78767 53.9971 -5.78767 114.52 10.4473 53.9971 10.4473 -10.3636 GPRESSAVG: 4500 63.702 -3.89023 54.4936 -8.1584 113.23 9.35117 56.2501 11.1358 -8.48221 TIMING: 4500 CPU: 38.9801, 0.00854758/step Wall: 38.9801, 0.00854758/step, 0.226748 hours remaining, 3688.296875 MB of memory in use. ENERGY: 4500 1790.0280 10347.6218 6900.4944 70.2348 -67601.9477 -868.4623 0.0000 0.0000 21996.0477 -27365.9833 310.8896 -49362.0310 -27189.0537 309.9040 335.4016 370.5523 308558.3076 56.2190 56.1501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.1464 LDB: ============== END OF LOAD BALANCING =============== 44.1474 LDB: =============== DONE WITH MIGRATION ================ 44.1483 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.4886 LDB: Largest compute 142 load 0.038672 is 13.0% of average load 0.296798 LDB: Average compute 0.010169 is 3.4% of average load 0.296798 LDB: TIME 44.4918 LOAD: AVG 0.296798 MAX 0.326901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.3 MB LDB: TIME 44.4931 LOAD: AVG 0.296798 MAX 0.326901 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3688.3 MB LDB: TIME 44.4987 LOAD: AVG 0.296798 MAX 0.313059 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3688.3 MB LDB: ============== END OF LOAD BALANCING =============== 44.5006 LDB: =============== DONE WITH MIGRATION ================ 44.5035 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 0.003 seconds, 3700.297 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 195.674 41.4914 234.87 41.4914 -39.3101 -299.678 234.87 -299.678 421.028 GPRESSURE: 5000 314.007 -71.3848 190.268 -174.956 -49.3164 -173.758 66.3151 -11.2297 448.627 PRESSAVG: 5000 63.8669 -24.6188 39.2312 -24.6188 91.9502 27.77 39.2312 27.77 3.00151 GPRESSAVG: 5000 64.1037 -24.6972 41.5479 -25.2537 92.8465 25.0377 36.8987 28.4853 2.10937 TIMING: 5000 CPU: 43.2523, 0.00854443/step Wall: 43.2523, 0.00854443/step, 0.225478 hours remaining, 3700.296875 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 1856.8280 10352.3551 6928.2806 85.3189 -67786.9639 -609.4331 0.0000 0.0000 21946.3165 -27227.2979 310.1867 -49173.6145 -27055.4014 310.1061 192.4638 237.7726 309661.2883 52.9395 53.0199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 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 REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 81.3129 120.924 50.3705 120.924 -46.4254 31.1266 50.3705 31.1266 -1206.24 GPRESSURE: 5500 64.1984 -1.2771 62.9755 121.456 -109.547 -37.8262 -169.696 22.8768 -1032.25 PRESSAVG: 5500 58.7582 -9.12189 21.1981 -9.12189 94.5538 3.80171 21.1981 3.80171 18.8295 GPRESSAVG: 5500 58.6022 -8.35729 22.0747 -9.55073 95.1022 4.08864 21.7993 4.34445 18.389 TIMING: 5500 CPU: 47.4716, 0.00843867/step Wall: 47.4716, 0.00843867/step, 0.221515 hours remaining, 3706.296875 MB of memory in use. ENERGY: 5500 1886.5066 10322.4054 6930.2408 79.6739 -67901.7046 -707.8730 0.0000 0.0000 22051.4668 -27339.2840 311.6729 -49390.7509 -27152.1611 311.4415 -390.4510 -359.1990 310615.4618 57.3805 57.3644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 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 482.98 -37.4815 -250.884 -37.4815 -162.738 -123.102 -250.884 -123.102 25.0666 GPRESSURE: 6000 620.928 -44.5964 -128.976 98.3297 -162.277 -198.604 -304.293 -65.7793 21.0317 PRESSAVG: 6000 77.07 22.9047 28.5338 22.9047 51.1238 50.5997 28.5338 50.5997 -8.20252 GPRESSAVG: 6000 77.8692 23.734 29.185 20.2667 49.6334 51.3356 27.5137 52.0782 -7.9726 TIMING: 6000 CPU: 51.7046, 0.00846599/step Wall: 51.7046, 0.00846599/step, 0.221056 hours remaining, 3712.296875 MB of memory in use. ENERGY: 6000 1874.9831 10496.9773 6867.2807 79.8033 -67902.6675 -608.1330 0.0000 0.0000 22013.0303 -27178.7258 311.1297 -49191.7561 -27014.5853 310.5713 115.1030 159.8943 309920.0487 39.9971 39.8434 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 600.883 38.3468 -18.1464 38.3468 483.032 68.7988 -18.1464 68.7988 324.377 GPRESSURE: 6500 352.991 5.83293 -110.981 -68.2198 647.748 119.907 240.609 250.93 426.008 PRESSAVG: 6500 0.788943 -8.02986 -44.0788 -8.02986 34.3032 26.1219 -44.0788 26.1219 -6.01302 GPRESSAVG: 6500 2.91746 -8.7929 -43.6545 -9.64812 32.9083 27.2174 -43.0559 26.6631 -7.50045 TIMING: 6500 CPU: 55.9516, 0.00849396/step Wall: 55.9516, 0.00849396/step, 0.220607 hours remaining, 3712.296875 MB of memory in use. ENERGY: 6500 1840.5179 10476.5531 6906.7001 80.8692 -67793.8647 -738.0814 0.0000 0.0000 22068.9166 -27158.3894 311.9196 -49227.3059 -26921.3250 311.0327 469.4308 475.5824 310679.0986 9.6930 9.4418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 57.7219 LDB: ============== END OF LOAD BALANCING =============== 57.722 LDB: =============== DONE WITH MIGRATION ================ 57.7238 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.0643 LDB: Largest compute 112 load 0.039369 is 13.3% of average load 0.296583 LDB: Average compute 0.010167 is 3.4% of average load 0.296583 LDB: TIME 58.0674 LOAD: AVG 0.296583 MAX 0.331783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.3 MB LDB: TIME 58.069 LOAD: AVG 0.296583 MAX 0.331783 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3712.3 MB LDB: TIME 58.0734 LOAD: AVG 0.296583 MAX 0.312732 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3712.3 MB LDB: ============== END OF LOAD BALANCING =============== 58.0756 LDB: =============== DONE WITH MIGRATION ================ 58.0777 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 -516.662 462.729 315.651 462.729 -376.321 -118.61 315.651 -118.61 321.257 GPRESSURE: 7000 -459.137 457.53 276.298 276.364 -121.967 -172.732 223.837 -49.001 89.3404 PRESSAVG: 7000 -52.8772 14.0036 19.0546 14.0036 41.0623 77.3469 19.0546 77.3469 3.89441 GPRESSAVG: 7000 -54.6504 14.5271 18.086 17.8243 41.0733 78.2954 18.7348 78.3607 4.69743 TIMING: 7000 CPU: 60.1952, 0.0084873/step Wall: 60.1952, 0.0084873/step, 0.219255 hours remaining, 3718.296875 MB of memory in use. ENERGY: 7000 1897.9532 10312.9930 6909.7005 87.0624 -67583.1539 -803.6087 0.0000 0.0000 21852.1641 -27326.8893 308.8560 -49179.0534 -27271.4593 311.9845 -190.5755 -163.9213 311491.8023 -2.6402 -2.9599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 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 REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 -466.517 -217.289 -561.198 -217.289 77.8271 199.078 -561.198 199.078 330.411 GPRESSURE: 7500 -269 -416.95 -493.168 -88.6826 41.7494 166.871 -415.615 298.55 214.827 PRESSAVG: 7500 -94.1034 -3.37556 -24.8724 -3.37556 -86.2959 50.1319 -24.8724 50.1319 -12.5709 GPRESSAVG: 7500 -93.6577 -4.60637 -23.7799 -3.79755 -86.2788 49.6577 -23.6628 49.2494 -13.2707 TIMING: 7500 CPU: 64.4115, 0.00843258/step Wall: 64.4115, 0.00843257/step, 0.21667 hours remaining, 3718.296875 MB of memory in use. ENERGY: 7500 1913.8926 10285.1691 6860.0926 86.2088 -67942.3542 -636.0381 0.0000 0.0000 21732.8508 -27700.1783 307.1696 -49433.0292 -27668.0664 309.9844 -19.4262 -4.1412 310474.0198 -64.3234 -64.4024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 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 360.092 24.3929 374.131 24.3929 145.672 437.12 374.131 437.12 47.3729 GPRESSURE: 8000 199.759 0.627021 302.14 50.0832 189.824 419.59 171.202 328.293 129.721 PRESSAVG: 8000 27.6542 37.7528 3.08346 37.7528 -49.1511 29.6161 3.08346 29.6161 35.2246 GPRESSAVG: 8000 28.5078 37.1909 1.55935 36.0113 -47.6106 30.0539 4.07657 30.7941 33.7865 TIMING: 8000 CPU: 68.649, 0.00847487/step Wall: 68.649, 0.00847487/step, 0.21658 hours remaining, 3718.296875 MB of memory in use. ENERGY: 8000 1852.2924 10345.0924 6825.7454 81.6524 -67983.7170 -477.9485 0.0000 0.0000 21615.0044 -27741.8784 305.5040 -49356.8828 -27754.1676 309.7282 184.3791 173.1012 311148.7859 4.5759 4.8946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.256 LDB: ============== END OF LOAD BALANCING =============== 71.2562 LDB: =============== DONE WITH MIGRATION ================ 71.2571 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.5984 LDB: Largest compute 2904 load 0.038188 is 12.9% of average load 0.297063 LDB: Average compute 0.010178 is 3.4% of average load 0.297063 LDB: TIME 71.6015 LOAD: AVG 0.297063 MAX 0.327045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.3 MB LDB: TIME 71.604 LOAD: AVG 0.297063 MAX 0.327045 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3718.3 MB LDB: TIME 71.6099 LOAD: AVG 0.297063 MAX 0.313331 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3718.3 MB LDB: ============== END OF LOAD BALANCING =============== 71.6125 LDB: =============== DONE WITH MIGRATION ================ 71.6143 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 -257.142 -148.116 -77.3103 -148.116 -446.509 -220.201 -77.3103 -220.201 -599.88 GPRESSURE: 8500 -148.519 -138.511 -95.2144 -16.6877 -347.629 -328.567 -103.159 -43.7916 -734.455 PRESSAVG: 8500 -82.056 11.931 4.00026 11.931 -72.226 5.46199 4.00026 5.46199 -8.42238 GPRESSAVG: 8500 -81.6908 13.3156 4.00385 11.2479 -71.1368 4.18622 4.16092 8.10729 -8.38559 TIMING: 8500 CPU: 72.8907, 0.00848357/step Wall: 72.8907, 0.00848357/step, 0.215624 hours remaining, 3718.296875 MB of memory in use. ENERGY: 8500 1945.7098 10355.3138 6856.5748 80.6558 -67955.8380 -622.6308 0.0000 0.0000 21991.4705 -27348.7441 310.8249 -49340.2146 -27033.1102 307.8701 -434.5106 -410.2008 310708.2761 -54.2348 -53.7377 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 -790.904 -92.4258 127.998 -92.4258 93.5009 -54.1697 127.998 -54.1697 -370.044 GPRESSURE: 9000 -756.229 -388.55 224.523 -146.101 46.8517 -181.318 253.957 -124.633 -288.896 PRESSAVG: 9000 -102.665 -46.9445 19.6031 -46.9445 -58.7495 10.153 19.6031 10.153 26.568 GPRESSAVG: 9000 -102.293 -49.7085 22.4331 -45.6597 -56.681 11.1112 19.1484 9.93669 25.4529 TIMING: 9000 CPU: 77.0882, 0.00839491/step Wall: 77.0882, 0.00839491/step, 0.212205 hours remaining, 3724.296875 MB of memory in use. ENERGY: 9000 1807.2103 10389.6109 6850.1915 90.2509 -67495.4799 -962.5729 0.0000 0.0000 21992.9105 -27327.8787 310.8453 -49320.7892 -27182.8158 311.1034 -355.8158 -332.7576 311540.3386 -44.9487 -44.5072 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 8.53937 33.8785 -185.124 33.8785 -26.4042 73.365 -185.124 73.365 -622.271 GPRESSURE: 9500 217.416 11.3936 -191.711 19.3831 -130.219 -118.89 -236.866 184.162 -618.47 PRESSAVG: 9500 -69.4464 -53.8229 -19.7685 -53.8229 -42.2886 -2.89111 -19.7685 -2.89111 1.19314 GPRESSAVG: 9500 -69.3325 -52.8333 -18.6442 -51.7468 -41.8347 -1.71193 -15.8142 -3.97144 1.3157 TIMING: 9500 CPU: 81.3286, 0.00848088/step Wall: 81.3286, 0.00848088/step, 0.2132 hours remaining, 3730.296875 MB of memory in use. ENERGY: 9500 1855.7848 10350.7620 6887.9188 84.2149 -67886.1066 -649.3686 0.0000 0.0000 21683.7671 -27673.0277 306.4759 -49356.7948 -27578.5995 309.9474 -213.3786 -177.0909 310411.6260 -36.8473 -36.6172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 84.7986 LDB: ============== END OF LOAD BALANCING =============== 84.7987 LDB: =============== DONE WITH MIGRATION ================ 84.7997 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.1399 LDB: Largest compute 139 load 0.041279 is 13.9% of average load 0.296569 LDB: Average compute 0.010173 is 3.4% of average load 0.296569 LDB: TIME 85.1421 LOAD: AVG 0.296569 MAX 0.325224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.3 MB LDB: TIME 85.1445 LOAD: AVG 0.296569 MAX 0.325224 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3730.3 MB LDB: TIME 85.1508 LOAD: AVG 0.296569 MAX 0.312778 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3730.3 MB LDB: ============== END OF LOAD BALANCING =============== 85.1527 LDB: =============== DONE WITH MIGRATION ================ 85.1556 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 -719.464 175.017 -59.8826 175.017 -231.891 129.458 -59.8826 129.458 -521.143 GPRESSURE: 10000 -696.148 266.048 -54.696 -74.862 -111.708 135.431 -21.9689 127.469 -680.086 PRESSAVG: 10000 82.1983 -99.1352 -28.1042 -99.1352 -23.8489 6.59238 -28.1042 6.59238 -2.81604 GPRESSAVG: 10000 82.7522 -97.9209 -27.7605 -99.1277 -23.3883 7.68463 -25.466 6.76439 -3.80499 TIMING: 10000 CPU: 85.6013, 0.00854536/step Wall: 85.6013, 0.00854536/step, 0.213634 hours remaining, 3730.296875 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 1900.4664 10429.7286 6935.4128 86.4808 -67716.8611 -757.8314 0.0000 0.0000 21757.4308 -27365.1731 307.5171 -49122.6039 -27209.4814 309.4395 -490.8327 -495.9810 310900.2032 18.5111 18.5196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 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 10500 TO 310 KELVIN. PRESSURE: 10500 -137.436 -343.134 -323.324 -343.134 -271.919 -183.943 -323.324 -183.943 -434.816 GPRESSURE: 10500 -319.839 -359.965 -346.517 -451.43 -232.572 -33.1176 -274.363 -329.692 -245.335 PRESSAVG: 10500 -14.0265 -40.0427 -40.9598 -40.0427 17.1743 14.6862 -40.9598 14.6862 10.996 GPRESSAVG: 10500 -14.7573 -41.7068 -43.344 -41.1357 18.178 15.1792 -40.5963 14.1962 11.278 TIMING: 10500 CPU: 89.8454, 0.00848807/step Wall: 89.8454, 0.00848807/step, 0.211023 hours remaining, 3730.296875 MB of memory in use. ENERGY: 10500 1859.1831 10406.3391 6877.9471 77.3338 -67815.1822 -679.3944 0.0000 0.0000 21787.5385 -27486.2351 307.9426 -49273.7736 -27374.0378 310.2012 -281.3903 -265.9154 310348.5572 4.7146 4.8995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 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 REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 -10.0618 -477.151 36.07 -477.151 134.051 25.3317 36.07 25.3317 390.805 GPRESSURE: 11000 -67.5438 -232.742 107.314 -348.992 379.168 124.382 24.0739 184.088 340.629 PRESSAVG: 11000 83.724 -56.101 7.64138 -56.101 64.8556 26.8209 7.64138 26.8209 2.32567 GPRESSAVG: 11000 84.9984 -55.4928 8.54935 -53.1308 66.1519 24.9106 7.53197 25.5715 1.13663 TIMING: 11000 CPU: 94.0988, 0.00850691/step Wall: 94.0988, 0.00850691/step, 0.21031 hours remaining, 3736.296875 MB of memory in use. ENERGY: 11000 1879.1214 10400.3043 6882.3345 83.1716 -67698.3254 -711.4120 0.0000 0.0000 21676.7591 -27488.0466 306.3769 -49164.8057 -27422.5634 310.4066 171.5981 217.4178 309893.4536 50.3017 50.7623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 98.4154 LDB: ============== END OF LOAD BALANCING =============== 98.4155 LDB: =============== DONE WITH MIGRATION ================ 98.4165 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98.7573 LDB: Largest compute 136 load 0.039485 is 13.3% of average load 0.297989 LDB: Average compute 0.010217 is 3.4% of average load 0.297989 LDB: TIME 98.7605 LOAD: AVG 0.297989 MAX 0.327362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.3 MB LDB: TIME 98.7624 LOAD: AVG 0.297989 MAX 0.327362 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3736.3 MB LDB: TIME 98.768 LOAD: AVG 0.297989 MAX 0.314289 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3736.3 MB LDB: ============== END OF LOAD BALANCING =============== 98.7701 LDB: =============== DONE WITH MIGRATION ================ 98.7725 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 -975.505 -212.89 183.07 -212.89 -571.502 -61.7687 183.07 -61.7687 -375.681 GPRESSURE: 11500 -1003.75 -299.789 84.4086 -107.992 -443.938 -146.009 -0.671693 40.0377 -456.835 PRESSAVG: 11500 -15.3348 -21.7521 -1.73641 -21.7521 77.7023 -5.54473 -1.73641 -5.54473 -7.64216 GPRESSAVG: 11500 -17.0571 -22.2993 -0.511908 -19.4712 77.5839 -5.36096 -1.56996 -6.90846 -8.51255 TIMING: 11500 CPU: 98.3642, 0.00853072/step Wall: 98.3642, 0.00853072/step, 0.209714 hours remaining, 3736.296875 MB of memory in use. ENERGY: 11500 1911.9459 10260.7978 6888.7832 92.8833 -67714.5091 -779.4114 0.0000 0.0000 21815.4440 -27524.0663 308.3370 -49339.5103 -27417.8040 308.7327 -640.8960 -634.8414 310260.8567 18.2418 17.3381 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 428.231 57.0155 138.659 57.0155 488.899 -87.8226 138.659 -87.8226 86.6918 GPRESSURE: 12000 288.343 36.8339 256.433 42.746 552.46 -77.557 220.212 35.9995 165.623 PRESSAVG: 12000 117.663 7.20087 -14.2424 7.20087 62.4257 -0.520541 -14.2424 -0.520541 25.7643 GPRESSAVG: 12000 115.8 8.01296 -12.8672 5.91704 60.6492 2.62462 -14.0344 -3.91731 26.8615 TIMING: 12000 CPU: 102.59, 0.00845199/step Wall: 102.59, 0.00845199/step, 0.206604 hours remaining, 3736.296875 MB of memory in use. ENERGY: 12000 1880.9040 10376.0885 6903.9196 83.6386 -67888.7323 -632.2406 0.0000 0.0000 21984.6616 -27291.7607 310.7287 -49276.4223 -27063.3665 309.8266 334.6073 335.4753 308404.5336 68.6176 67.7704 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 -341.152 56.2683 -110.971 56.2683 135.4 249.897 -110.971 249.897 -77.1967 GPRESSURE: 12500 -334.598 301.536 -196.507 -36.7135 135.539 301.918 -133.789 347.503 -63.5658 PRESSAVG: 12500 66.7088 -44.9508 33.0245 -44.9508 121.205 -47.6295 33.0245 -47.6295 -8.99328 GPRESSAVG: 12500 68.4303 -44.9462 33.0946 -45.5986 122.349 -47.0127 33.1739 -50.1833 -8.34595 TIMING: 12500 CPU: 106.851, 0.008521/step Wall: 106.851, 0.008521/step, 0.207108 hours remaining, 3736.296875 MB of memory in use. ENERGY: 12500 1873.3473 10361.4147 6913.3005 88.4053 -67782.5944 -776.3499 0.0000 0.0000 21948.3411 -27374.1353 310.2154 -49322.4764 -27270.4426 310.5625 -94.3164 -87.5417 310128.3041 59.6402 60.8110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.014 LDB: ============== END OF LOAD BALANCING =============== 112.014 LDB: =============== DONE WITH MIGRATION ================ 112.016 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.364 LDB: Largest compute 2954 load 0.039068 is 13.1% of average load 0.297590 LDB: Average compute 0.010210 is 3.4% of average load 0.297590 LDB: TIME 112.366 LOAD: AVG 0.29759 MAX 0.334501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.3 MB LDB: TIME 112.369 LOAD: AVG 0.29759 MAX 0.334501 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3736.3 MB LDB: TIME 112.375 LOAD: AVG 0.29759 MAX 0.31388 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3736.3 MB LDB: ============== END OF LOAD BALANCING =============== 112.377 LDB: =============== DONE WITH MIGRATION ================ 112.38 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 10.3797 -126.602 222.743 -126.602 578.087 490.587 222.743 490.587 -222.625 GPRESSURE: 13000 199.382 -55.5645 116.71 -23.8419 403.617 485.026 200.086 351.145 -97.4691 PRESSAVG: 13000 64.0095 -16.1418 35.4539 -16.1418 -12.9065 -4.12779 35.4539 -4.12779 8.96558 GPRESSAVG: 13000 64.6119 -16.3484 34.9121 -18.1607 -13.0706 -3.92345 36.0777 -4.2481 8.45294 TIMING: 13000 CPU: 111.133, 0.00856451/step Wall: 111.133, 0.00856451/step, 0.206976 hours remaining, 3736.296875 MB of memory in use. ENERGY: 13000 1853.3269 10335.6812 6866.3750 98.1196 -67996.3570 -498.5444 0.0000 0.0000 22062.4677 -27278.9310 311.8284 -49341.3987 -26976.8904 310.2892 121.9472 168.5102 309102.7249 20.0229 19.9981 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 418.866 297.919 -300.252 297.919 -364.374 81.5821 -300.252 81.5821 -147.318 GPRESSURE: 13500 317.155 186.987 -373.405 431.736 -355.456 98.7455 -337.051 92.0874 -28.6752 PRESSAVG: 13500 137.059 23.0503 3.89879 23.0503 113.16 17.4684 3.89879 17.4684 2.76074 GPRESSAVG: 13500 137.508 23.6219 5.12686 21.3806 114.335 18.0084 3.42322 16.5204 4.05416 TIMING: 13500 CPU: 115.4, 0.00853392/step Wall: 115.4, 0.00853392/step, 0.205051 hours remaining, 3736.296875 MB of memory in use. ENERGY: 13500 1870.1980 10396.0299 6980.4391 100.3842 -68012.9335 -562.6027 0.0000 0.0000 22016.8736 -27211.6114 311.1840 -49228.4851 -27005.7714 310.9659 -30.9420 -22.3254 309756.1722 84.3267 85.2990 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 717.468 -16.966 102.465 -16.966 333.164 127.445 102.465 127.445 49.99 GPRESSURE: 14000 681.076 -155.025 164.677 284.592 570.726 197.593 -29.139 -31.4146 -80.6847 PRESSAVG: 14000 151.957 -38.3421 1.3682 -38.3421 122.446 -26.0557 1.3682 -26.0557 8.23906 GPRESSAVG: 14000 151.185 -35.5455 1.55943 -37.9592 121.071 -23.7374 0.962639 -28.7462 7.07762 TIMING: 14000 CPU: 119.783, 0.00876583/step Wall: 119.783, 0.00876583/step, 0.209406 hours remaining, 3736.296875 MB of memory in use. ENERGY: 14000 1864.8115 10347.4538 7011.5870 85.9299 -67848.0677 -610.7802 0.0000 0.0000 21632.7864 -27516.2793 305.7553 -49149.0656 -27527.3367 312.0183 366.8739 390.3724 309658.2680 94.2142 93.1110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 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 REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 -634.054 4.38809 305.707 4.38809 -71.6246 -317.563 305.707 -317.563 -991.323 GPRESSURE: 14500 -558.705 -78.8576 372.761 131.172 23.5014 -395.292 60.2832 -201.192 -1145.03 PRESSAVG: 14500 120.239 -11.9823 -20.2028 -11.9823 60.9174 -4.71345 -20.2028 -4.71345 -13.8433 GPRESSAVG: 14500 122.008 -11.457 -21.0098 -12.3371 60.3222 -1.00225 -18.9939 -4.77368 -13.7209 TIMING: 14500 CPU: 124.129, 0.00869168/step Wall: 124.129, 0.00869169/step, 0.206428 hours remaining, 3736.296875 MB of memory in use. ENERGY: 14500 1892.2270 10360.4814 6958.1255 92.2617 -67728.8382 -810.7528 0.0000 0.0000 22050.7630 -27185.7324 311.6630 -49236.4954 -26985.6934 310.4642 -565.6674 -560.0784 309120.3954 55.7710 56.2031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 125.903 LDB: ============== END OF LOAD BALANCING =============== 125.903 LDB: =============== DONE WITH MIGRATION ================ 125.904 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.249 LDB: Largest compute 828 load 0.039030 is 13.1% of average load 0.298490 LDB: Average compute 0.010254 is 3.4% of average load 0.298490 LDB: TIME 126.252 LOAD: AVG 0.29849 MAX 0.328565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.3 MB LDB: TIME 126.254 LOAD: AVG 0.29849 MAX 0.328565 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 20 RefineTorusLB MEM: 3736.3 MB LDB: TIME 126.259 LOAD: AVG 0.29849 MAX 0.314814 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3736.3 MB LDB: ============== END OF LOAD BALANCING =============== 126.261 LDB: =============== DONE WITH MIGRATION ================ 126.262 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 174.287 -272.892 -43.0975 -272.892 657.005 -25.9322 -43.0975 -25.9322 809.849 GPRESSURE: 15000 254.353 -120.681 -52.3854 -265.923 629.408 -125.217 16.6734 -9.11367 809.105 PRESSAVG: 15000 104.465 -29.5596 -32.5711 -29.5596 89.0132 6.93356 -32.5711 6.93356 11.2899 GPRESSAVG: 15000 103.468 -28.3981 -33.1785 -29.828 90.5375 3.94641 -33.5238 6.10537 11.6791 TIMING: 15000 CPU: 128.388, 0.00851906/step Wall: 128.388, 0.00851905/step, 0.201144 hours remaining, 3736.296875 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 1839.5292 10420.3762 6947.6283 91.2303 -67798.3065 -700.2692 0.0000 0.0000 22017.9820 -27181.8297 311.1997 -49199.8117 -26974.5371 311.0507 547.0473 564.2884 308258.6714 68.2559 68.5615 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 478.263 -138.325 -124.876 -138.325 192.259 -237.43 -124.876 -237.43 486.937 GPRESSURE: 15500 361.199 -222.119 -52.8538 -164.606 131.304 -72.0383 -142.319 -310.161 732.095 PRESSAVG: 15500 123.537 -25.4907 -21.1313 -25.4907 87.8547 43.93 -21.1313 43.93 5.88301 GPRESSAVG: 15500 122.316 -25.5651 -18.8719 -25.4234 89.5909 44.9141 -23.4385 43.1824 5.36207 TIMING: 15500 CPU: 132.624, 0.00847168/step Wall: 132.624, 0.00847168/step, 0.198849 hours remaining, 3742.296875 MB of memory in use. ENERGY: 15500 1892.2457 10407.8271 6970.5328 84.5578 -67657.7419 -736.7219 0.0000 0.0000 22060.6391 -26978.6614 311.8026 -49039.3005 -26806.3594 311.5780 385.8194 408.1992 309881.5248 72.4250 72.4230 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 -34.0707 236.003 278.588 236.003 -151.684 113.368 278.588 113.368 -236.131 GPRESSURE: 16000 -193.129 209.875 307.683 168.669 11.0623 109.73 335.65 163.174 -304.659 PRESSAVG: 16000 73.334 -23.3148 41.2506 -23.3148 78.2988 80.3836 41.2506 80.3836 -5.15867 GPRESSAVG: 16000 73.0377 -24.9762 41.3582 -22.2167 78.2019 80.1754 39.9157 82.3926 -6.10031 TIMING: 16000 CPU: 136.864, 0.00847923/step Wall: 136.864, 0.00847923/step, 0.197849 hours remaining, 3742.296875 MB of memory in use. ENERGY: 16000 1869.1153 10275.2385 6901.2712 82.9994 -67750.6041 -799.8848 0.0000 0.0000 21895.7391 -27526.1254 309.4719 -49421.8645 -27422.3748 310.5694 -140.6285 -162.2418 310497.9609 48.8247 48.3798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.483 LDB: ============== END OF LOAD BALANCING =============== 139.483 LDB: =============== DONE WITH MIGRATION ================ 139.484 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 139.822 LDB: Largest compute 1444 load 0.040585 is 13.6% of average load 0.297368 LDB: Average compute 0.010191 is 3.4% of average load 0.297368 LDB: TIME 139.825 LOAD: AVG 0.297368 MAX 0.32334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.3 MB LDB: TIME 139.828 LOAD: AVG 0.297368 MAX 0.32334 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3742.3 MB LDB: TIME 139.832 LOAD: AVG 0.297368 MAX 0.313671 PROXIES: TOTAL 1126 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3742.3 MB LDB: ============== END OF LOAD BALANCING =============== 139.834 LDB: =============== DONE WITH MIGRATION ================ 139.836 Info: useSync: 1 useProxySync: 0 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 329.704 -208.515 -44.4029 -208.515 6.98431 -6.72839 -44.4029 -6.72839 213.205 GPRESSURE: 16500 287.394 -51.6319 8.04694 -318.784 100.961 -122.327 238.636 -82.0739 197.434 PRESSAVG: 16500 70.8814 22.3968 60.0984 22.3968 40.5332 69.7611 60.0984 69.7611 -1.75434 GPRESSAVG: 16500 72.6796 21.7097 58.2573 22.4287 39.3768 71.4434 60.157 69.0996 -1.28762 TIMING: 16500 CPU: 141.111, 0.00849466/step Wall: 141.111, 0.00849466/step, 0.197029 hours remaining, 3742.296875 MB of memory in use. ENERGY: 16500 1860.1651 10279.8679 6929.8068 88.8654 -67709.7185 -766.0040 0.0000 0.0000 21910.1125 -27406.9047 309.6750 -49317.0172 -27234.7262 309.4348 183.2977 195.2628 309398.0095 36.5534 36.9229 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 -62.4126 219.026 -97.7926 219.026 189.517 170.427 -97.7926 170.427 118.059 GPRESSURE: 17000 -144.738 260.911 2.02422 342.621 204.607 142.306 -107.807 78.8611 230.162 PRESSAVG: 17000 53.6896 20.9353 -0.180247 20.9353 123.939 7.83183 -0.180247 7.83183 8.51794 GPRESSAVG: 17000 54.5846 20.917 -0.844039 22.7215 123.963 6.1833 0.217531 5.63686 9.44521 TIMING: 17000 CPU: 145.343, 0.00846499/step Wall: 145.343, 0.00846499/step, 0.195165 hours remaining, 3748.296875 MB of memory in use. ENERGY: 17000 1903.1958 10435.3430 6868.4766 79.4873 -67870.7803 -711.9967 0.0000 0.0000 22061.7186 -27234.5557 311.8178 -49296.2743 -26913.6990 309.7915 81.7209 96.6769 308387.2148 62.0489 62.6642 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 159.874 119.106 -114.481 119.106 956.102 -248.365 -114.481 -248.365 428.726 GPRESSURE: 17500 243.694 81.9973 -59.5503 95.4209 904.677 -331.854 19.7905 -87.189 455.815 PRESSAVG: 17500 146.984 -25.318 5.9993 -25.318 176.666 50.6217 5.9993 50.6217 -4.66291 GPRESSAVG: 17500 150.808 -27.3221 6.29657 -25.3569 176.336 52.2013 4.91196 50.434 -3.44646 TIMING: 17500 CPU: 149.589, 0.00849151/step Wall: 149.589, 0.00849151/step, 0.194597 hours remaining, 3748.296875 MB of memory in use. ENERGY: 17500 1868.0094 10474.2639 6916.4197 78.5465 -67681.3287 -660.5200 0.0000 0.0000 21940.7571 -27063.8522 310.1082 -49004.6092 -26815.5146 311.9056 514.9005 534.7289 308600.2867 106.3289 107.8991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 153.061 LDB: ============== END OF LOAD BALANCING =============== 153.061 LDB: =============== DONE WITH MIGRATION ================ 153.062 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 153.4 LDB: Largest compute 128 load 0.039757 is 13.3% of average load 0.298391 LDB: Average compute 0.010238 is 3.4% of average load 0.298391 LDB: TIME 153.404 LOAD: AVG 0.298391 MAX 0.328085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.3 MB LDB: TIME 153.405 LOAD: AVG 0.298391 MAX 0.328085 PROXIES: TOTAL 1126 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3748.3 MB LDB: TIME 153.409 LOAD: AVG 0.298391 MAX 0.314531 PROXIES: TOTAL 1126 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3748.3 MB LDB: ============== END OF LOAD BALANCING =============== 153.411 LDB: =============== DONE WITH MIGRATION ================ 153.413 Info: useSync: 1 useProxySync: 0 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 45.2884 33.1187 -247.13 33.1187 -232.047 248.113 -247.13 248.113 -1072.57 GPRESSURE: 18000 104.973 23.8549 -298.89 -200.103 -276.885 125.15 -193.855 155.176 -1089.25 PRESSAVG: 18000 92.8105 -25.8495 57.775 -25.8495 119.895 25.641 57.775 25.641 1.11763 GPRESSAVG: 18000 93.7408 -26.3388 58.0233 -25.0526 119.096 27.7544 54.2618 24.4518 0.32578 TIMING: 18000 CPU: 153.868, 0.00855834/step Wall: 153.868, 0.00855834/step, 0.19494 hours remaining, 3748.296875 MB of memory in use. ENERGY: 18000 1910.3471 10372.3508 6921.1419 90.1980 -67613.5756 -758.2718 0.0000 0.0000 21640.9216 -27436.8880 305.8703 -49077.8096 -27425.9922 311.8356 -419.7758 -420.3884 310340.3025 71.2744 71.0543 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 -85.6987 349.293 50.313 349.293 -432.225 -6.23933 50.313 -6.23933 62.6875 GPRESSURE: 18500 -216.538 447.807 192.566 158.575 -370.8 -114.444 8.79714 101.086 172.431 PRESSAVG: 18500 106.571 -31.5425 -10.4577 -31.5425 156.586 23.0197 -10.4577 23.0197 1.63402 GPRESSAVG: 18500 105.224 -31.0667 -9.33428 -33.8029 155.996 22.543 -13.8181 24.9926 2.55741 TIMING: 18500 CPU: 158.121, 0.00850433/step Wall: 158.121, 0.00850433/step, 0.192529 hours remaining, 3748.296875 MB of memory in use. ENERGY: 18500 1827.2575 10249.3937 6892.9526 89.2210 -67588.4333 -831.8717 0.0000 0.0000 22016.7930 -27344.6872 311.1829 -49361.4802 -27176.1771 310.7375 -151.7454 -138.3022 310077.7574 88.2637 87.9257 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 328.096 51.1222 265.342 51.1222 296.238 69.411 265.342 69.411 -54.1675 GPRESSURE: 19000 318.142 37.0964 238.952 206.433 445.752 -19.9647 358.964 -5.75341 -116.646 PRESSAVG: 19000 35.2994 -6.10784 58.1563 -6.10784 56.1817 -11.8583 58.1563 -11.8583 11.628 GPRESSAVG: 19000 36.1268 -7.27521 56.1218 -3.25105 55.6938 -13.0353 59.8638 -10.2712 10.8074 TIMING: 19000 CPU: 162.395, 0.00854813/step Wall: 162.395, 0.00854813/step, 0.192333 hours remaining, 3754.296875 MB of memory in use. ENERGY: 19000 1857.7218 10277.7102 6822.1526 84.2916 -67952.2504 -654.3907 0.0000 0.0000 22187.2714 -27377.4935 313.5924 -49564.7649 -27085.0072 309.8298 190.0555 215.7493 309733.6544 34.3697 34.2093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 166.712 LDB: ============== END OF LOAD BALANCING =============== 166.712 LDB: =============== DONE WITH MIGRATION ================ 166.713 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 167.055 LDB: Largest compute 136 load 0.037889 is 12.7% of average load 0.298158 LDB: Average compute 0.010214 is 3.4% of average load 0.298158 LDB: TIME 167.057 LOAD: AVG 0.298158 MAX 0.325663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.3 MB LDB: TIME 167.06 LOAD: AVG 0.298158 MAX 0.325663 PROXIES: TOTAL 1126 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3754.3 MB LDB: TIME 167.065 LOAD: AVG 0.298158 MAX 0.314404 PROXIES: TOTAL 1122 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3754.3 MB LDB: ============== END OF LOAD BALANCING =============== 167.068 LDB: =============== DONE WITH MIGRATION ================ 167.069 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 337.239 66.7131 282.588 66.7131 27.418 -2.55673 282.588 -2.55673 418.483 GPRESSURE: 19500 168.421 127.896 370.995 278.623 228.977 112.417 143.25 61.3041 435.755 PRESSAVG: 19500 39.7139 -63.1001 28.2109 -63.1001 83.798 -23.5791 28.2109 -23.5791 -14.7743 GPRESSAVG: 19500 38.1859 -61.7087 27.6927 -61.1935 84.534 -21.4224 25.7742 -25.4036 -13.7416 TIMING: 19500 CPU: 166.675, 0.00856093/step Wall: 166.675, 0.00856092/step, 0.191432 hours remaining, 3754.296875 MB of memory in use. ENERGY: 19500 1864.5017 10296.5125 6839.8694 84.4571 -68170.9060 -477.5356 0.0000 0.0000 21855.4335 -27707.6674 308.9022 -49563.1009 -27634.7409 309.9905 261.0464 277.7178 309374.2884 36.2459 36.3261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 164.235 -83.7772 -165.978 -83.7772 373.576 155.841 -165.978 155.841 86.3605 GPRESSURE: 20000 366.27 -101.962 -129.206 81.4126 170.014 139.852 -21.3968 213.456 154.057 PRESSAVG: 20000 39.0786 -11.2329 10.217 -11.2329 145.832 17.8873 10.217 17.8873 5.25758 GPRESSAVG: 20000 39.5904 -10.2587 10.3803 -11.3272 146.81 17.9676 10.6542 18.1773 5.83147 TIMING: 20000 CPU: 170.917, 0.00848484/step Wall: 170.917, 0.00848484/step, 0.188552 hours remaining, 3754.296875 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 1854.0401 10375.9031 6833.8846 96.2300 -67796.2392 -857.7258 0.0000 0.0000 21943.5073 -27550.3999 310.1470 -49493.9072 -27440.4389 310.3091 208.0572 230.1138 309578.4131 63.3895 64.0775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 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 20500 TO 310 KELVIN. PRESSURE: 20500 -85.7737 466.562 -310.528 466.562 340.097 102.899 -310.528 102.899 22.6984 GPRESSURE: 20500 -126.636 286.661 -324.956 275.692 218.005 57.5584 -221.899 225.999 207.741 PRESSAVG: 20500 -50.3125 -78.3963 35.624 -78.3963 78.1637 23.1399 35.624 23.1399 7.28965 GPRESSAVG: 20500 -51.587 -77.3895 37.4913 -79.3007 77.6244 23.8127 34.659 21.6206 7.51569 TIMING: 20500 CPU: 175.169, 0.00850403/step Wall: 175.169, 0.00850403/step, 0.187797 hours remaining, 3754.296875 MB of memory in use. ENERGY: 20500 1900.9608 10383.4855 6909.1859 83.1506 -68026.1466 -599.7914 0.0000 0.0000 21797.6572 -27551.4980 308.0856 -49349.1552 -27331.3512 309.0569 92.3405 99.7035 309790.2763 11.7136 11.1843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 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 LDB: ============= START OF LOAD BALANCING ============== 180.346 LDB: ============== END OF LOAD BALANCING =============== 180.346 LDB: =============== DONE WITH MIGRATION ================ 180.348 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 180.687 LDB: Largest compute 2964 load 0.040292 is 13.6% of average load 0.296796 LDB: Average compute 0.010188 is 3.4% of average load 0.296796 LDB: TIME 180.69 LOAD: AVG 0.296796 MAX 0.325824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.3 MB LDB: TIME 180.692 LOAD: AVG 0.296796 MAX 0.325824 PROXIES: TOTAL 1122 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3754.3 MB LDB: TIME 180.698 LOAD: AVG 0.296796 MAX 0.312992 PROXIES: TOTAL 1120 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3754.3 MB LDB: ============== END OF LOAD BALANCING =============== 180.701 LDB: =============== DONE WITH MIGRATION ================ 180.704 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 -17.2601 -294.969 148.014 -294.969 609.637 25.2291 148.014 25.2291 -26.7676 GPRESSURE: 21000 109.923 -169.885 76.9929 -90.1871 542.791 29.3889 230.313 -185.381 -15.2264 PRESSAVG: 21000 -23.7189 -92.2497 27.2543 -92.2497 39.4745 33.2644 27.2543 33.2644 -11.488 GPRESSAVG: 21000 -24.3637 -93.4474 27.8514 -92.3994 40.7415 34.4891 25.9419 31.5705 -11.8385 TIMING: 21000 CPU: 179.452, 0.00856525/step Wall: 179.452, 0.00856525/step, 0.18796 hours remaining, 3754.296875 MB of memory in use. ENERGY: 21000 1893.5007 10259.4416 6939.9670 81.2681 -67890.3480 -702.9806 0.0000 0.0000 22025.8991 -27393.2520 311.3116 -49419.1511 -27168.5491 309.3261 188.5366 212.4959 309878.2294 1.4225 1.5131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 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 REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 -225.929 -104.484 121.475 -104.484 44.7279 -205.764 121.475 -205.764 139.792 GPRESSURE: 21500 -277.484 120.356 12.1686 19.7745 116.419 -264.096 193.904 -241.046 105.504 PRESSAVG: 21500 -180.264 -61.4083 101.469 -61.4083 38.8251 8.273 101.469 8.273 8.97305 GPRESSAVG: 21500 -179.191 -61.2215 101.64 -62.2823 40.3679 8.89456 100.277 9.29863 6.39554 TIMING: 21500 CPU: 183.66, 0.00841654/step Wall: 183.66, 0.00841654/step, 0.183527 hours remaining, 3760.296875 MB of memory in use. ENERGY: 21500 1898.5164 10401.7982 6931.0381 78.1269 -67916.5198 -686.7793 0.0000 0.0000 21715.0978 -27578.7217 306.9187 -49293.8196 -27541.5958 309.4503 -13.8031 -18.5201 309161.6671 -44.1552 -44.1424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 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 -400.354 -136.335 70.3955 -136.335 183.693 -191.345 70.3955 -191.345 -970.576 GPRESSURE: 22000 -373.057 -146.991 -143.327 -132.352 257.549 -197.628 109.869 -139.305 -1003.78 PRESSAVG: 22000 37.1971 -2.65224 -10.996 -2.65224 80.9042 -4.97368 -10.996 -4.97368 1.53304 GPRESSAVG: 22000 38.2261 -2.89765 -9.88516 -3.52665 79.7647 -5.38306 -9.71645 -5.13756 -0.0863303 TIMING: 22000 CPU: 187.887, 0.00845296/step Wall: 187.887, 0.00845296/step, 0.183148 hours remaining, 3760.296875 MB of memory in use. ENERGY: 22000 1881.0183 10238.4390 6911.5673 82.9746 -67863.4469 -667.5045 0.0000 0.0000 21768.0322 -27648.9199 307.6669 -49416.9521 -27571.6463 309.5447 -395.7456 -373.0974 310527.5103 39.8781 39.3015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 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 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 -95.4287 -237.009 78.7593 -237.009 578.295 -252.276 78.7593 -252.276 -29.2982 GPRESSURE: 22500 54.6125 -78.4231 115.911 -205.864 599.512 -283.48 160.579 -82.9929 -48.6012 PRESSAVG: 22500 91.0372 -32.2309 19.6576 -32.2309 165.971 -31.9605 19.6576 -31.9605 4.10504 GPRESSAVG: 22500 91.3617 -32.1457 17.9591 -32.7158 167.231 -34.0065 19.3729 -32.1333 5.55113 TIMING: 22500 CPU: 192.123, 0.00847152/step Wall: 192.123, 0.00847152/step, 0.182373 hours remaining, 3760.296875 MB of memory in use. ENERGY: 22500 1863.9664 10388.5345 6942.1163 86.7751 -68054.7782 -508.9665 0.0000 0.0000 22163.7880 -27118.5643 313.2605 -49282.3523 -26819.5736 309.5831 151.1893 201.8412 309557.9546 87.0377 88.0480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 193.893 LDB: ============== END OF LOAD BALANCING =============== 193.894 LDB: =============== DONE WITH MIGRATION ================ 193.895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.241 LDB: Largest compute 1788 load 0.039829 is 13.4% of average load 0.297897 LDB: Average compute 0.010223 is 3.4% of average load 0.297897 LDB: TIME 194.244 LOAD: AVG 0.297897 MAX 0.334485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.3 MB LDB: TIME 194.246 LOAD: AVG 0.297897 MAX 0.334485 PROXIES: TOTAL 1120 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: TIME 194.249 LOAD: AVG 0.297897 MAX 0.314243 PROXIES: TOTAL 1121 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: ============== END OF LOAD BALANCING =============== 194.251 LDB: =============== DONE WITH MIGRATION ================ 194.253 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 23000 TO 310 KELVIN. PRESSURE: 23000 324.354 128.715 105.557 128.715 -41.3046 -401.071 105.557 -401.071 -179.862 GPRESSURE: 23000 170.24 21.9141 242.125 -98.9511 154.694 -401.995 289.452 -273.728 -105.858 PRESSAVG: 23000 54.4497 -26.3888 11.7955 -26.3888 52.3801 -44.3287 11.7955 -44.3287 7.57024 GPRESSAVG: 23000 55.6749 -25.1313 11.0947 -28.5611 51.2065 -44.7792 10.9417 -43.0944 7.1538 TIMING: 23000 CPU: 196.368, 0.00849018/step Wall: 196.368, 0.00849018/step, 0.181596 hours remaining, 3760.296875 MB of memory in use. ENERGY: 23000 1893.1379 10373.2905 6930.1596 76.6723 -67712.2772 -709.3527 0.0000 0.0000 22157.5760 -26990.7937 313.1727 -49148.3697 -26619.4638 311.2737 34.3960 73.0253 310101.0033 38.1333 38.0117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -619.783 243.569 43.2005 243.569 223.821 106.163 43.2005 106.163 -132.63 GPRESSURE: 23500 -488.62 154.294 -2.37265 295.459 224.289 93.5564 101.484 41.4817 -236.325 PRESSAVG: 23500 -30.7036 -12.7809 18.4273 -12.7809 7.12756 -38.8744 18.4273 -38.8744 -5.49506 GPRESSAVG: 23500 -30.0647 -11.4167 17.6634 -13.1454 8.33038 -40.0831 18.1789 -39.9343 -7.27559 TIMING: 23500 CPU: 200.621, 0.00850728/step Wall: 200.621, 0.00850727/step, 0.18078 hours remaining, 3760.296875 MB of memory in use. ENERGY: 23500 1850.3175 10381.4040 6875.5079 76.1434 -67685.4330 -631.1389 0.0000 0.0000 21947.3615 -27185.8375 310.2015 -49133.1990 -27021.3767 311.2517 -176.1972 -166.8854 310850.0929 -9.6904 -9.6700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 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 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 48.2996 267.787 -196.268 267.787 159.249 -284.98 -196.268 -284.98 -227.792 GPRESSURE: 24000 63.3149 189.628 -123.351 70.4718 161.15 -146.405 -244.597 -308.038 -272.472 PRESSAVG: 24000 27.3223 -19.3382 -16.1155 -19.3382 58.184 26.2543 -16.1155 26.2543 13.707 GPRESSAVG: 24000 25.6266 -19.552 -15.6922 -20.0523 58.1218 28.9945 -13.3851 25.6462 15.8371 TIMING: 24000 CPU: 204.87, 0.00849753/step Wall: 204.87, 0.00849753/step, 0.179392 hours remaining, 3760.296875 MB of memory in use. ENERGY: 24000 1912.1844 10281.4676 6903.9425 80.0737 -67800.3515 -696.2482 0.0000 0.0000 21812.4330 -27506.4985 308.2944 -49318.9315 -27369.2997 309.9606 -6.7478 -16.0024 309553.0968 33.0711 33.1952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 207.489 LDB: ============== END OF LOAD BALANCING =============== 207.489 LDB: =============== DONE WITH MIGRATION ================ 207.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 207.826 LDB: Largest compute 2954 load 0.039309 is 13.2% of average load 0.296800 LDB: Average compute 0.010178 is 3.4% of average load 0.296800 LDB: TIME 207.829 LOAD: AVG 0.2968 MAX 0.32101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.3 MB LDB: TIME 207.831 LOAD: AVG 0.2968 MAX 0.32101 PROXIES: TOTAL 1121 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: TIME 207.834 LOAD: AVG 0.2968 MAX 0.313058 PROXIES: TOTAL 1120 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: ============== END OF LOAD BALANCING =============== 207.837 LDB: =============== DONE WITH MIGRATION ================ 207.84 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 -308.026 -152.275 -208.075 -152.275 -290.624 35.029 -208.075 35.029 -397.533 GPRESSURE: 24500 -397.754 -119.997 -186.754 -117.296 -247.902 181.361 -394.853 -150.815 -260.554 PRESSAVG: 24500 110.804 -64.8009 -29.1901 -64.8009 51.674 9.65367 -29.1901 9.65367 -6.88008 GPRESSAVG: 24500 108.113 -66.227 -30.0073 -65.6567 51.219 9.1128 -28.6534 10.386 -4.75201 TIMING: 24500 CPU: 209.111, 0.00848124/step Wall: 209.111, 0.00848124/step, 0.17787 hours remaining, 3760.296875 MB of memory in use. ENERGY: 24500 1887.0400 10287.0793 6879.1238 74.9595 -67441.0134 -940.1957 0.0000 0.0000 21933.4174 -27319.5891 310.0044 -49253.0065 -27044.0631 309.7518 -332.0609 -302.0701 310600.9984 51.8661 51.5268 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 156.112 287.577 -539.706 287.577 328.484 -25.5612 -539.706 -25.5612 584.666 GPRESSURE: 25000 322.117 109.486 -381.75 113.816 289.77 172.18 -428.493 -160.496 489.862 PRESSAVG: 25000 -25.6014 -21.6661 -6.24437 -21.6661 -43.3338 -1.95584 -6.24437 -1.95584 -8.80602 GPRESSAVG: 25000 -24.3372 -20.0479 -5.98282 -22.8529 -45.7931 -2.03839 -7.12766 -0.412787 -7.06282 TIMING: 25000 CPU: 213.341, 0.00846106/step Wall: 213.341, 0.00846106/step, 0.176272 hours remaining, 3760.296875 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 1863.1456 10288.5435 6944.2180 82.2076 -68119.1323 -493.0881 0.0000 0.0000 21923.6016 -27510.5041 309.8657 -49434.1057 -27275.0484 309.7668 356.4208 367.2493 309647.5737 -25.9137 -25.7310 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 -800.688 638.123 220.746 638.123 119.278 -190.847 220.746 -190.847 -503.383 GPRESSURE: 25500 -691.701 733.039 164.31 667.959 67.5015 -75.5079 339.359 -192.934 -521.907 PRESSAVG: 25500 31.0275 -33.7301 -34.38 -33.7301 97.1863 12.7522 -34.38 12.7522 0.514198 GPRESSAVG: 25500 32.1755 -36.5119 -34.5703 -34.7979 99.6893 11.2985 -33.5471 13.0722 0.204324 TIMING: 25500 CPU: 217.585, 0.00848681/step Wall: 217.585, 0.00848681/step, 0.17563 hours remaining, 3760.296875 MB of memory in use. ENERGY: 25500 1913.4182 10359.0734 6908.4814 95.6962 -67972.6914 -609.7384 0.0000 0.0000 21876.3193 -27429.4413 309.1974 -49305.7606 -27382.0583 310.0618 -394.9307 -382.0352 311827.3644 42.9093 44.0230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 221.05 LDB: ============== END OF LOAD BALANCING =============== 221.051 LDB: =============== DONE WITH MIGRATION ================ 221.052 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 221.392 LDB: Largest compute 3226 load 0.040052 is 13.5% of average load 0.297205 LDB: Average compute 0.010195 is 3.4% of average load 0.297205 LDB: TIME 221.394 LOAD: AVG 0.297205 MAX 0.324438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.3 MB LDB: TIME 221.397 LOAD: AVG 0.297205 MAX 0.324438 PROXIES: TOTAL 1120 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: TIME 221.4 LOAD: AVG 0.297205 MAX 0.3135 PROXIES: TOTAL 1120 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: ============== END OF LOAD BALANCING =============== 221.402 LDB: =============== DONE WITH MIGRATION ================ 221.404 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 -294.479 234.811 132.713 234.811 -670.086 254.919 132.713 254.919 -429.285 GPRESSURE: 26000 -407.736 246.269 105.416 78.2183 -467.986 175.422 345.245 352.917 -524.529 PRESSAVG: 26000 -11.8894 7.68838 -24.5239 7.68838 17.4795 -21.1985 -24.5239 -21.1985 -5.39089 GPRESSAVG: 26000 -10.841 9.02529 -22.9116 5.10236 16.8132 -23.2897 -22.1525 -19.1107 -5.31357 TIMING: 26000 CPU: 221.828, 0.00848675/step Wall: 221.828, 0.00848675/step, 0.17445 hours remaining, 3760.296875 MB of memory in use. ENERGY: 26000 1830.2360 10228.5343 6887.9062 70.4354 -67610.4334 -873.5180 0.0000 0.0000 21911.3125 -27555.5271 309.6920 -49466.8396 -27418.6499 308.9323 -464.6165 -466.7505 311207.0973 0.0664 0.2195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 54.4155 -216.17 576.421 -216.17 -318.062 -46.6619 576.421 -46.6619 548.094 GPRESSURE: 26500 79.8793 -327.776 568.779 67.8112 -148.587 110.264 555.994 68.2937 469.339 PRESSAVG: 26500 -33.1258 -46.2959 -89.9893 -46.2959 41.2799 10.3081 -89.9893 10.3081 0.0546573 GPRESSAVG: 26500 -32.7661 -45.2908 -89.0261 -46.581 40.8006 13.9316 -90.0157 8.05921 2.76406 TIMING: 26500 CPU: 226.071, 0.00848621/step Wall: 226.071, 0.00848621/step, 0.17326 hours remaining, 3760.296875 MB of memory in use. ENERGY: 26500 1872.9464 10370.0557 6856.7685 81.6821 -67950.8973 -649.7872 0.0000 0.0000 22045.2382 -27373.9936 311.5849 -49419.2318 -27172.0393 309.7744 94.8159 133.5440 309950.1714 2.7363 3.5995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 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 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 60.9444 -346.224 14.1818 -346.224 778.268 246.743 14.1818 246.743 891.286 GPRESSURE: 27000 134.932 -223.458 2.08265 -255.009 838.237 229.107 153.699 372.802 803.519 PRESSAVG: 27000 -23.8577 -20.9926 -83.9782 -20.9926 81.174 -4.0386 -83.9782 -4.0386 11.6859 GPRESSAVG: 27000 -20.8845 -22.2586 -83.1591 -21.7383 78.7693 -3.54761 -86.3241 -4.09809 11.9539 TIMING: 27000 CPU: 230.317, 0.00849169/step Wall: 230.317, 0.00849169/step, 0.172193 hours remaining, 3760.296875 MB of memory in use. ENERGY: 27000 1865.3224 10512.6965 6886.6756 89.8211 -68013.1689 -488.4763 0.0000 0.0000 21976.7381 -27170.3915 310.6167 -49147.1296 -26891.9605 310.4077 576.8328 592.2291 310717.7000 23.0008 23.2796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 234.612 LDB: ============== END OF LOAD BALANCING =============== 234.612 LDB: =============== DONE WITH MIGRATION ================ 234.613 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 234.949 LDB: Largest compute 2954 load 0.039850 is 13.4% of average load 0.297873 LDB: Average compute 0.010211 is 3.4% of average load 0.297873 LDB: TIME 234.952 LOAD: AVG 0.297873 MAX 0.328249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.3 MB LDB: TIME 234.954 LOAD: AVG 0.297873 MAX 0.328249 PROXIES: TOTAL 1120 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: TIME 234.957 LOAD: AVG 0.297873 MAX 0.313959 PROXIES: TOTAL 1120 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: ============== END OF LOAD BALANCING =============== 234.959 LDB: =============== DONE WITH MIGRATION ================ 234.961 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 -237.604 -217.239 -19.2479 -217.239 135.306 -182.682 -19.2479 -182.682 329.472 GPRESSURE: 27500 -173.956 -127.022 -95.5092 -166.879 209.5 -272.028 -206.204 -29.4949 232.53 PRESSAVG: 27500 80.7097 -71.166 -128.447 -71.166 91.823 -29.4848 -128.447 -29.4848 -13.0995 GPRESSAVG: 27500 81.7226 -71.3674 -127.911 -70.3168 91.4905 -29.4617 -128.577 -27.6678 -13.1764 TIMING: 27500 CPU: 234.551, 0.00846749/step Wall: 234.551, 0.00846749/step, 0.170526 hours remaining, 3760.296875 MB of memory in use. ENERGY: 27500 1891.5066 10442.9868 6905.8672 94.8260 -68020.6588 -550.7417 0.0000 0.0000 21783.4182 -27452.7957 307.8844 -49236.2139 -27354.0397 311.6671 75.7248 89.3582 310620.1687 53.1444 53.3455 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 WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 154.726 -392.729 81.0318 -392.729 -184.547 164.821 81.0318 164.821 44.5228 GPRESSURE: 28000 131.312 -308.589 167.634 -429.537 70.3083 103.94 -52.6639 174.768 -117.832 PRESSAVG: 28000 59.5449 -44.1475 -28.1024 -44.1475 16.1256 -48.0085 -28.1024 -48.0085 3.64089 GPRESSAVG: 28000 61.8525 -42.3064 -27.1075 -45.0167 16.4199 -46.7206 -27.2551 -49.7746 3.16148 TIMING: 28000 CPU: 238.785, 0.00846827/step Wall: 238.785, 0.00846827/step, 0.169365 hours remaining, 3760.296875 MB of memory in use. ENERGY: 28000 1880.4778 10472.0396 6872.5890 96.8940 -67924.0285 -656.5491 0.0000 0.0000 22001.6918 -27256.8854 310.9694 -49258.5772 -27133.0375 311.5899 4.9004 27.9296 309930.7411 26.4371 27.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 -348.493 -220.89 138.731 -220.89 -176.005 18.4942 138.731 18.4942 -379.964 GPRESSURE: 28500 -405.46 -129.647 85.9929 -60.4108 -37.272 -72.9899 137.79 10.0545 -439.584 PRESSAVG: 28500 -33.8867 -79.9048 15.6137 -79.9048 24.8638 -24.6041 15.6137 -24.6041 10.5642 GPRESSAVG: 28500 -32.5417 -81.4366 15.2954 -80.8607 23.626 -28.0847 14.47 -24.8143 9.88289 TIMING: 28500 CPU: 243.045, 0.00851942/step Wall: 243.045, 0.00851941/step, 0.169205 hours remaining, 3760.296875 MB of memory in use. ENERGY: 28500 1913.6161 10443.5794 6830.3175 92.4654 -67751.8807 -767.5396 0.0000 0.0000 21788.5538 -27450.8881 307.9569 -49239.4419 -27433.6581 310.9441 -301.4872 -294.1053 310571.7456 0.5138 0.3224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 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 LDB: ============= START OF LOAD BALANCING ============== 248.221 LDB: ============== END OF LOAD BALANCING =============== 248.221 LDB: =============== DONE WITH MIGRATION ================ 248.222 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 248.559 LDB: Largest compute 2954 load 0.040941 is 13.8% of average load 0.297214 LDB: Average compute 0.010203 is 3.4% of average load 0.297214 LDB: TIME 248.562 LOAD: AVG 0.297214 MAX 0.324986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.3 MB LDB: TIME 248.564 LOAD: AVG 0.297214 MAX 0.324986 PROXIES: TOTAL 1120 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: TIME 248.569 LOAD: AVG 0.297214 MAX 0.313319 PROXIES: TOTAL 1119 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.3 MB LDB: ============== END OF LOAD BALANCING =============== 248.572 LDB: =============== DONE WITH MIGRATION ================ 248.573 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 260.592 340.038 -265.585 340.038 41.0488 106.228 -265.585 106.228 961.793 GPRESSURE: 29000 140.146 420.73 -316.721 242.473 143.11 10.9122 -73.278 -18.1113 977.84 PRESSAVG: 29000 10.6098 7.23429 1.53202 7.23429 -29.7228 -58.3047 1.53202 -58.3047 -4.6042 GPRESSAVG: 29000 10.3445 9.93434 0.284817 9.49866 -29.0598 -58.0057 0.751169 -59.969 -5.16461 TIMING: 29000 CPU: 247.319, 0.00854943/step Wall: 247.319, 0.00854944/step, 0.168614 hours remaining, 3760.429688 MB of memory in use. ENERGY: 29000 1846.8881 10373.5997 6833.8595 88.0586 -67730.2148 -666.9742 0.0000 0.0000 22027.9344 -27226.8486 311.3403 -49254.7830 -27051.9777 310.2198 421.1446 420.3654 309672.2561 -7.9057 -7.9600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 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 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 -104.344 -176.965 -455.509 -176.965 -724.719 612.672 -455.509 612.672 -946.109 GPRESSURE: 29500 -17.9408 -44.364 -455.237 -301.855 -740.566 396.517 -383.715 685.793 -984.759 PRESSAVG: 29500 103.065 29.7832 -31.4377 29.7832 82.2638 4.01951 -31.4377 4.01951 -9.2202 GPRESSAVG: 29500 102.816 30.1962 -30.8962 32.5308 80.8218 5.4054 -31.7378 4.35227 -10.5425 TIMING: 29500 CPU: 251.547, 0.0084562/step Wall: 251.547, 0.0084562/step, 0.165601 hours remaining, 3760.429688 MB of memory in use. ENERGY: 29500 1881.4763 10352.1430 6886.7386 76.0871 -67731.9412 -736.8191 0.0000 0.0000 21799.7788 -27472.5365 308.1156 -49272.3153 -27379.9499 311.1243 -591.7241 -581.0887 311550.8171 58.7028 57.6986 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 -17.5863 22.9364 124.732 22.9364 -129.526 -462.63 124.732 -462.63 -801.374 GPRESSURE: 30000 -10.8619 3.45558 145.955 7.317 -107.054 -439.28 248.76 -416.212 -761.572 PRESSAVG: 30000 80.7582 -28.7407 30.876 -28.7407 -24.7586 -45.1983 30.876 -45.1983 -1.16436 GPRESSAVG: 30000 80.3261 -26.1449 29.2506 -27.3759 -26.5102 -46.0645 32.3108 -46.1309 -0.144097 TIMING: 30000 CPU: 255.792, 0.008489/step Wall: 255.792, 0.008489/step, 0.165064 hours remaining, 3760.429688 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 1845.8935 10321.9341 6874.8451 74.6759 -67798.8927 -603.4005 0.0000 0.0000 21935.1239 -27349.8208 310.0285 -49284.9447 -27062.5108 308.5811 -316.1624 -293.1627 311383.9303 18.2784 17.8906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 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 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -36.2188 -498.958 75.1378 -498.958 -37.4576 -236.636 75.1378 -236.636 225.647 GPRESSURE: 30500 -51.0616 -413.38 132.366 -375.806 -30.9056 -361.648 -12.075 -47.0404 292.267 PRESSAVG: 30500 -50.781 -12.3741 80.5377 -12.3741 -32.4919 -44.9968 80.5377 -44.9968 -3.21609 GPRESSAVG: 30500 -51.2481 -11.7403 79.9553 -12.3387 -35.2049 -45.3641 80.2004 -45.2438 -4.50585 TIMING: 30500 CPU: 260.048, 0.00851133/step Wall: 260.048, 0.00851133/step, 0.164316 hours remaining, 3760.429688 MB of memory in use. ENERGY: 30500 1892.6747 10230.2916 6825.6820 88.4392 -67879.0612 -564.3909 0.0000 0.0000 21973.5962 -27432.7685 310.5723 -49406.3647 -27254.8283 310.7765 50.6569 70.0999 311150.4002 -28.8297 -30.3196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 261.817 LDB: ============== END OF LOAD BALANCING =============== 261.817 LDB: =============== DONE WITH MIGRATION ================ 261.818 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 262.156 LDB: Largest compute 139 load 0.038046 is 12.8% of average load 0.296763 LDB: Average compute 0.010186 is 3.4% of average load 0.296763 LDB: TIME 262.158 LOAD: AVG 0.296763 MAX 0.326205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.43 MB LDB: TIME 262.161 LOAD: AVG 0.296763 MAX 0.326205 PROXIES: TOTAL 1119 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.43 MB LDB: TIME 262.165 LOAD: AVG 0.296763 MAX 0.313027 PROXIES: TOTAL 1118 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3760.43 MB LDB: ============== END OF LOAD BALANCING =============== 262.168 LDB: =============== DONE WITH MIGRATION ================ 262.17 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 305.071 96.1861 -350.485 96.1861 -825.225 223.596 -350.485 223.596 -101.606 GPRESSURE: 31000 208.439 -5.82405 -421.112 105.059 -704.648 298.316 -172.818 340.724 -88.8211 PRESSAVG: 31000 88.8602 -29.67 8.37744 -29.67 -5.99148 -30.5772 8.37744 -30.5772 -0.735289 GPRESSAVG: 31000 88.8939 -29.8978 9.52133 -28.6224 -5.45827 -31.655 7.96591 -29.2441 -2.24142 TIMING: 31000 CPU: 264.303, 0.00851054/step Wall: 264.303, 0.00851054/step, 0.163119 hours remaining, 3766.429688 MB of memory in use. ENERGY: 31000 1939.6925 10475.4489 6891.0475 75.4070 -67858.1928 -562.0749 0.0000 0.0000 21881.9074 -27156.7644 309.2764 -49038.6718 -26978.0879 310.6615 -207.2534 -195.0102 310579.8726 27.3778 27.0647 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 93.7203 77.5129 -205.43 77.5129 51.1123 -19.4279 -205.43 -19.4279 268.324 GPRESSURE: 31500 8.93497 -147.807 -308.785 59.9535 109.917 -64.0137 -295.906 110.547 373.126 PRESSAVG: 31500 76.9636 -13.5947 39.8633 -13.5947 -39.9158 15.0352 39.8633 15.0352 10.1969 GPRESSAVG: 31500 79.19 -11.6227 40.1212 -13.463 -38.5549 16.6111 37.5962 13.5439 9.34049 TIMING: 31500 CPU: 268.562, 0.00851857/step Wall: 268.562, 0.00851857/step, 0.162089 hours remaining, 3766.429688 MB of memory in use. ENERGY: 31500 1798.0931 10342.3877 6873.5951 78.6826 -67765.1444 -603.1501 0.0000 0.0000 22022.9362 -27252.5997 311.2697 -49275.5359 -27115.3083 310.6716 137.7190 163.9927 310393.7970 15.7482 16.6586 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 -460.071 -411.07 -71.6385 -411.07 -221.298 -182.674 -71.6385 -182.674 38.8745 GPRESSURE: 32000 -430.676 -104.753 -177.03 -179.725 -301.602 -206.446 48.9321 -194.913 147.818 PRESSAVG: 32000 92.3871 -4.06402 34.9753 -4.06402 15.251 -13.8222 34.9753 -13.8222 7.11954 GPRESSAVG: 32000 91.7529 -1.62023 36.0949 -3.56931 15.595 -15.331 36.1433 -13.4392 5.57146 TIMING: 32000 CPU: 272.796, 0.00846738/step Wall: 272.796, 0.00846738/step, 0.159939 hours remaining, 3766.429688 MB of memory in use. ENERGY: 32000 1823.7115 10267.5388 6815.5466 79.3919 -67379.9383 -775.6183 0.0000 0.0000 21891.0311 -27278.3368 309.4053 -49169.3678 -27151.7501 310.8356 -214.1650 -194.8202 311687.2375 38.2526 37.6398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 275.436 LDB: ============== END OF LOAD BALANCING =============== 275.436 LDB: =============== DONE WITH MIGRATION ================ 275.437 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 275.783 LDB: Largest compute 128 load 0.037910 is 12.8% of average load 0.296370 LDB: Average compute 0.010189 is 3.4% of average load 0.296370 LDB: TIME 275.785 LOAD: AVG 0.29637 MAX 0.331912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.43 MB LDB: TIME 275.788 LOAD: AVG 0.29637 MAX 0.331912 PROXIES: TOTAL 1118 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3766.43 MB LDB: TIME 275.792 LOAD: AVG 0.29637 MAX 0.312554 PROXIES: TOTAL 1119 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3766.43 MB LDB: ============== END OF LOAD BALANCING =============== 275.794 LDB: =============== DONE WITH MIGRATION ================ 275.796 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 -70.7348 351.524 -248.768 351.524 -185.721 8.59308 -248.768 8.59308 -112.831 GPRESSURE: 32500 -114.086 304.38 -309.577 420.358 -22.7138 -43.6128 -236.363 -33.0774 -81.309 PRESSAVG: 32500 14.4201 11.4816 25.6919 11.4816 -94.3968 34.5962 25.6919 34.5962 8.43662 GPRESSAVG: 32500 13.9637 8.72769 26.3646 11.6319 -93.2427 31.6078 26.3909 35.254 8.5645 TIMING: 32500 CPU: 277.087, 0.00858189/step Wall: 277.087, 0.00858188/step, 0.16091 hours remaining, 3766.429688 MB of memory in use. ENERGY: 32500 1860.6732 10319.1889 6915.1982 81.2078 -67780.8702 -620.3073 0.0000 0.0000 21980.7478 -27244.1615 310.6734 -49224.9093 -26980.5900 309.3716 -123.0957 -72.7029 310708.7328 -23.8467 -23.5715 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 168.522 401.682 67.7933 401.682 77.397 330.043 67.7933 330.043 359.76 GPRESSURE: 33000 48.1577 396.122 159.764 216.414 120.17 210.203 -18.7906 473.067 451.725 PRESSAVG: 33000 19.6324 44.9972 20.8939 44.9972 -72.7324 -1.32511 20.8939 -1.32511 -8.95487 GPRESSAVG: 33000 19.126 45.6117 21.7135 44.1676 -70.1577 -1.73454 20.2922 -0.174948 -8.1078 TIMING: 33000 CPU: 281.321, 0.00846853/step Wall: 281.321, 0.00846854/step, 0.157609 hours remaining, 3766.429688 MB of memory in use. ENERGY: 33000 1883.6841 10389.7960 6906.6891 89.2246 -67701.3128 -788.9675 0.0000 0.0000 21999.8605 -27221.0260 310.9435 -49220.8866 -27136.3035 310.9641 201.8931 206.6841 310088.5230 -20.6849 -19.7132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -493.709 195.228 209.252 195.228 -843.543 -297.995 209.252 -297.995 28.1301 GPRESSURE: 33500 -526.694 163.741 33.7138 -162.337 -668.072 -217.204 88.0476 -63.9967 -36.4975 PRESSAVG: 33500 -30.3906 12.5375 -26.6322 12.5375 -4.54027 27.4933 -26.6322 27.4933 16.2498 GPRESSAVG: 33500 -27.6857 12.4326 -27.4456 13.667 -3.58042 27.039 -27.356 27.8725 15.9142 TIMING: 33500 CPU: 285.523, 0.00840444/step Wall: 285.523, 0.00840444/step, 0.155249 hours remaining, 3766.429688 MB of memory in use. ENERGY: 33500 1916.5806 10317.8268 6952.2751 96.3785 -67829.4525 -840.0023 0.0000 0.0000 21858.9309 -27527.4630 308.9516 -49386.3939 -27407.0443 310.8229 -436.3738 -410.4212 310034.5074 -6.2270 -5.1173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 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 LDB: ============= START OF LOAD BALANCING ============== 288.998 LDB: ============== END OF LOAD BALANCING =============== 288.998 LDB: =============== DONE WITH MIGRATION ================ 289 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 289.34 LDB: Largest compute 1656 load 0.037599 is 12.6% of average load 0.297393 LDB: Average compute 0.010208 is 3.4% of average load 0.297393 LDB: TIME 289.343 LOAD: AVG 0.297393 MAX 0.322417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.43 MB LDB: TIME 289.345 LOAD: AVG 0.297393 MAX 0.322417 PROXIES: TOTAL 1119 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3766.43 MB LDB: TIME 289.351 LOAD: AVG 0.297393 MAX 0.313542 PROXIES: TOTAL 1118 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3766.43 MB LDB: ============== END OF LOAD BALANCING =============== 289.353 LDB: =============== DONE WITH MIGRATION ================ 289.356 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 -256.955 267.259 -590.118 267.259 -208.877 -163.79 -590.118 -163.79 -664.493 GPRESSURE: 34000 -199.398 170.864 -487.136 239.472 -285.908 -99.7725 -378.9 -248.063 -575.62 PRESSAVG: 34000 -48.4484 39.9386 -16.2404 39.9386 -24.1418 36.5789 -16.2404 36.5789 -0.0610135 GPRESSAVG: 34000 -49.1728 42.0993 -14.3367 39.1018 -24.1268 37.2518 -15.2992 35.8639 0.830152 TIMING: 34000 CPU: 289.785, 0.00852362/step Wall: 289.785, 0.00852362/step, 0.156266 hours remaining, 3766.429688 MB of memory in use. ENERGY: 34000 1954.8144 10411.6835 6930.4126 88.4767 -67826.9185 -781.0456 0.0000 0.0000 21954.6765 -27267.9004 310.3049 -49222.5770 -27069.2376 310.0323 -376.7748 -353.6418 310578.1226 -24.2171 -24.1565 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 179.065 -390.26 183.596 -390.26 209.313 -333.821 183.596 -333.821 774.57 GPRESSURE: 34500 231.601 -283.802 186.855 -421.585 393.142 -355.619 178.642 -290.273 680.707 PRESSAVG: 34500 -36.8603 50.2065 47.246 50.2065 15.5593 15.1951 47.246 15.1951 9.86774 GPRESSAVG: 34500 -35.9321 47.5755 46.959 49.2261 14.5887 15.1164 44.7508 14.4689 9.27904 TIMING: 34500 CPU: 293.997, 0.00842424/step Wall: 293.997, 0.00842424/step, 0.153274 hours remaining, 3766.429688 MB of memory in use. ENERGY: 34500 1851.7045 10340.8840 6943.8848 88.9548 -68198.4056 -421.3405 0.0000 0.0000 22034.8944 -27359.4235 311.4387 -49394.3179 -27100.8571 310.2097 387.6496 435.1499 309954.6942 -3.8111 -4.0214 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 87.9157 189.549 -130.943 189.549 -316.542 -50.2932 -130.943 -50.2932 229.597 GPRESSURE: 35000 39.9224 189.045 -128.441 70.2186 -137.856 18.7458 9.67394 -106.948 135.385 PRESSAVG: 35000 65.9513 0.917166 27.8245 0.917166 107.259 63.1562 27.8245 63.1562 3.13022 GPRESSAVG: 35000 64.6888 2.92765 27.5112 -0.944554 105.534 62.202 26.8 62.267 3.45346 TIMING: 35000 CPU: 298.212, 0.00842981/step Wall: 298.212, 0.00842981/step, 0.152205 hours remaining, 3772.429688 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 1908.3884 10436.6013 6934.2292 82.4787 -67982.0525 -528.9768 0.0000 0.0000 21798.4660 -27350.8656 308.0970 -49149.3317 -27294.8010 310.6571 0.3235 12.4837 310365.4704 58.7803 57.8922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 302.496 LDB: ============== END OF LOAD BALANCING =============== 302.496 LDB: =============== DONE WITH MIGRATION ================ 302.497 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 302.837 LDB: Largest compute 1656 load 0.036500 is 12.3% of average load 0.296329 LDB: Average compute 0.010176 is 3.4% of average load 0.296329 LDB: TIME 302.84 LOAD: AVG 0.296329 MAX 0.328307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.43 MB LDB: TIME 302.842 LOAD: AVG 0.296329 MAX 0.328307 PROXIES: TOTAL 1118 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3772.43 MB LDB: TIME 302.845 LOAD: AVG 0.296329 MAX 0.312565 PROXIES: TOTAL 1118 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3772.43 MB LDB: ============== END OF LOAD BALANCING =============== 302.848 LDB: =============== DONE WITH MIGRATION ================ 302.85 Info: useSync: 1 useProxySync: 0 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 -242.782 -418.792 266.07 -418.792 -162.971 457.613 266.07 457.613 326.089 GPRESSURE: 35500 -292.073 -429.532 157.796 -207.341 -122.537 288.26 307.475 595.574 365.879 PRESSAVG: 35500 -1.02773 -0.200874 27.3709 -0.200874 -52.3257 17.0052 27.3709 17.0052 -13.3551 GPRESSAVG: 35500 0.307878 1.94155 27.8067 -0.568789 -52.7331 14.6143 27.598 17.2107 -12.7395 TIMING: 35500 CPU: 302.443, 0.00846235/step Wall: 302.443, 0.00846235/step, 0.151617 hours remaining, 3772.429688 MB of memory in use. ENERGY: 35500 1840.7710 10192.2500 6835.8382 87.3343 -67749.8115 -740.8391 0.0000 0.0000 21826.1784 -27708.2787 308.4887 -49534.4571 -27559.1448 309.1684 -26.5544 -16.2437 310587.1691 -22.2362 -21.7216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 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 REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 285.529 -35.4606 362.549 -35.4606 -489.494 -79.6485 362.549 -79.6485 -69.6678 GPRESSURE: 36000 118.914 25.1107 279.798 3.20131 -340.924 -99.804 395.491 -6.91982 -63.926 PRESSAVG: 36000 47.9204 0.960718 -5.74517 0.960718 17.5411 10.3193 -5.74517 10.3193 -10.1308 GPRESSAVG: 36000 48.3849 0.426695 -6.62299 2.6817 16.6418 11.3495 -6.2265 12.1614 -11.9441 TIMING: 36000 CPU: 306.661, 0.0084347/step Wall: 306.661, 0.0084347/step, 0.14995 hours remaining, 3772.429688 MB of memory in use. ENERGY: 36000 1843.3622 10243.9067 6943.8508 78.1401 -67765.1091 -657.7189 0.0000 0.0000 21889.6589 -27423.9093 309.3860 -49313.5682 -27295.2525 309.0926 -91.2110 -95.3121 310702.9444 18.4435 17.6942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 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 138.611 84.4102 -390.431 84.4102 27.4205 126.233 -390.431 126.233 547.924 GPRESSURE: 36500 251.853 92.769 -408.131 -19.9305 -17.8816 85.8288 -236.64 -25.6033 530.875 PRESSAVG: 36500 44.229 -49.9805 12.3402 -49.9805 -27.8963 -32.0278 12.3402 -32.0278 -14.8305 GPRESSAVG: 36500 44.8888 -51.4667 11.8416 -52.592 -29.2914 -33.0562 12.8187 -34.8449 -14.7256 TIMING: 36500 CPU: 310.865, 0.00840811/step Wall: 310.865, 0.00840811/step, 0.14831 hours remaining, 3772.429688 MB of memory in use. ENERGY: 36500 1839.0534 10323.6998 6911.4032 84.0138 -68070.6966 -542.0968 0.0000 0.0000 21742.1124 -27712.5107 307.3005 -49454.6232 -27652.5356 309.8726 237.9854 254.9487 309432.5201 0.5007 0.2906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 316.012 LDB: ============== END OF LOAD BALANCING =============== 316.012 LDB: =============== DONE WITH MIGRATION ================ 316.013 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 316.351 LDB: Largest compute 128 load 0.040591 is 13.6% of average load 0.298240 LDB: Average compute 0.010243 is 3.4% of average load 0.298240 LDB: TIME 316.354 LOAD: AVG 0.29824 MAX 0.328084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.43 MB LDB: TIME 316.356 LOAD: AVG 0.29824 MAX 0.328084 PROXIES: TOTAL 1118 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3772.43 MB LDB: TIME 316.36 LOAD: AVG 0.29824 MAX 0.314602 PROXIES: TOTAL 1118 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3772.43 MB LDB: ============== END OF LOAD BALANCING =============== 316.362 LDB: =============== DONE WITH MIGRATION ================ 316.365 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 -216.99 -403.583 -22.976 -403.583 -302.115 346.594 -22.976 346.594 187.323 GPRESSURE: 37000 -151.227 -462.136 113.513 -350.726 -153.675 334.667 132.155 457.923 37.8218 PRESSAVG: 37000 93.7487 -19.0313 3.22912 -19.0313 23.8214 -2.79599 3.22912 -2.79599 -7.70309 GPRESSAVG: 37000 95.9535 -19.0906 2.89052 -20.2744 23.0098 -1.36744 5.27901 -0.350861 -8.23401 TIMING: 37000 CPU: 315.122, 0.00851481/step Wall: 315.122, 0.00851481/step, 0.149009 hours remaining, 3772.429688 MB of memory in use. ENERGY: 37000 1846.9182 10231.2293 6890.1287 79.2785 -68090.4381 -720.1490 0.0000 0.0000 21760.5536 -28002.4789 307.5612 -49763.0325 -27833.0985 308.1047 -110.5941 -89.0267 309526.8059 36.6224 36.9098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 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 REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 407.886 183.904 -168.885 183.904 242.561 688.194 -168.885 688.194 218.408 GPRESSURE: 37500 295.115 128.986 -267.093 267.525 373.817 594.109 -307.215 537.193 311.973 PRESSAVG: 37500 13.2702 10.3305 14.2034 10.3305 -46.1492 59.6873 14.2034 59.6873 13.8246 GPRESSAVG: 37500 11.3855 9.40681 14.8876 11.8858 -44.8904 58.9753 15.4291 61.1061 12.1875 TIMING: 37500 CPU: 319.337, 0.00842893/step Wall: 319.337, 0.00842893/step, 0.146336 hours remaining, 3772.429688 MB of memory in use. ENERGY: 37500 1936.4802 10256.5983 6816.6488 92.9274 -67991.3367 -525.5389 0.0000 0.0000 22150.1216 -27264.0993 313.0673 -49414.2209 -26935.6722 308.2912 289.6183 326.9682 310432.4812 -6.3515 -7.1058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 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 87.5753 -323.874 401.14 -323.874 -146.116 113.5 401.14 113.5 -62.5746 GPRESSURE: 38000 283.294 -87.8914 268.288 -331.84 -189.723 221.727 279.11 14.3195 -141.414 PRESSAVG: 38000 104.127 -58.463 1.24883 -58.463 -98.9181 71.0352 1.24883 71.0352 5.17291 GPRESSAVG: 38000 103.437 -58.3733 -0.633295 -60.4792 -98.5289 73.2459 2.81678 68.5485 4.75554 TIMING: 38000 CPU: 323.568, 0.00846335/step Wall: 323.568, 0.00846335/step, 0.145758 hours remaining, 3772.429688 MB of memory in use. ENERGY: 38000 1893.6557 10364.8660 6840.2021 80.5550 -68094.8469 -526.1548 0.0000 0.0000 22135.7552 -27305.9677 312.8642 -49441.7228 -27099.0411 311.8813 -40.3716 -15.9476 309343.8135 3.4607 3.2213 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 57.8317 141.239 14.4015 141.239 85.4236 -196.922 14.4015 -196.922 714.901 GPRESSURE: 38500 71.5467 178.525 16.5233 -73.7372 157.168 -140.524 -123.041 38.0462 694.091 PRESSAVG: 38500 84.9691 -24.1542 -5.40344 -24.1542 -67.5393 19.3585 -5.40344 19.3585 4.3214 GPRESSAVG: 38500 83.9777 -22.7889 -5.93251 -22.7405 -65.0232 19.0168 -3.0742 19.3872 3.98195 TIMING: 38500 CPU: 327.795, 0.00845261/step Wall: 327.795, 0.00845261/step, 0.144399 hours remaining, 3772.429688 MB of memory in use. ENERGY: 38500 1829.7853 10367.5541 6916.7410 92.7761 -67757.0040 -850.4022 0.0000 0.0000 21846.6689 -27553.8808 308.7783 -49400.5497 -27399.8786 310.5343 286.0519 307.6017 310542.5708 7.2504 7.6455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 329.564 LDB: ============== END OF LOAD BALANCING =============== 329.564 LDB: =============== DONE WITH MIGRATION ================ 329.565 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 329.902 LDB: Largest compute 128 load 0.042174 is 14.2% of average load 0.297368 LDB: Average compute 0.010208 is 3.4% of average load 0.297368 LDB: TIME 329.906 LOAD: AVG 0.297368 MAX 0.3237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.43 MB LDB: TIME 329.908 LOAD: AVG 0.297368 MAX 0.3237 PROXIES: TOTAL 1118 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3772.43 MB LDB: TIME 329.913 LOAD: AVG 0.297368 MAX 0.31347 PROXIES: TOTAL 1117 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3772.43 MB LDB: ============== END OF LOAD BALANCING =============== 329.915 LDB: =============== DONE WITH MIGRATION ================ 329.917 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 -149.008 -171.783 220.16 -171.783 136.422 16.8692 220.16 16.8692 30.5925 GPRESSURE: 39000 -45.487 -12.0109 169.179 -202.12 135.72 -44.9495 364.513 57.5553 5.26002 PRESSAVG: 39000 18.6638 5.39698 22.9736 5.39698 -8.76583 0.580361 22.9736 0.580361 15.5023 GPRESSAVG: 39000 17.4908 5.15068 23.2764 5.39542 -11.7853 0.252013 24.9194 -2.74074 13.0458 TIMING: 39000 CPU: 332.026, 0.00846352/step Wall: 332.026, 0.00846352/step, 0.14341 hours remaining, 3772.429688 MB of memory in use. ENERGY: 39000 1878.7233 10391.6836 6861.0401 86.8074 -67936.9460 -600.1148 0.0000 0.0000 22144.2158 -27174.5905 312.9838 -49318.8063 -26815.0283 309.2484 6.0023 31.8309 310487.1363 8.4668 6.2504 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 249.526 -189.035 -91.4378 -189.035 -130.001 -274.722 -91.4378 -274.722 -794.593 GPRESSURE: 39500 296.748 -44.7508 17.4693 -266.611 -126.008 -246.752 -214.564 -282.581 -768.794 PRESSAVG: 39500 97.0582 6.9276 -14.329 6.9276 159.516 -48.1222 -14.329 -48.1222 15.2604 GPRESSAVG: 39500 98.8593 4.75031 -12.102 5.56657 158.332 -46.5816 -13.0417 -49.4621 16.0779 TIMING: 39500 CPU: 336.255, 0.00845663/step Wall: 336.255, 0.00845663/step, 0.142118 hours remaining, 3772.429688 MB of memory in use. ENERGY: 39500 1912.5989 10350.1999 6922.8387 78.8510 -67563.4386 -800.5291 0.0000 0.0000 22119.3647 -26980.1146 312.6326 -49099.4793 -26689.1758 311.0509 -225.0225 -199.3513 309699.4030 90.6115 91.0898 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 609.617 147.51 218.065 147.51 282.74 254.767 218.065 254.767 311.598 GPRESSURE: 40000 719.77 33.4772 266.109 48.8223 125.489 92.2972 150.369 256.629 377.249 PRESSAVG: 40000 12.2086 3.55993 8.73977 3.55993 -10.9015 -30.4824 8.73977 -30.4824 -4.11946 GPRESSAVG: 40000 10.9463 1.24656 6.76541 3.24582 -9.36356 -29.0595 8.1455 -30.5022 -3.7922 TIMING: 40000 CPU: 340.495, 0.00848155/step Wall: 340.495, 0.00848155/step, 0.141359 hours remaining, 3772.429688 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 1814.1004 10419.6022 6865.7166 74.3939 -67569.7310 -795.3428 0.0000 0.0000 22093.1063 -27098.1545 312.2615 -49191.2608 -26942.6953 311.3100 401.3183 407.5028 310134.8902 -0.9375 -0.7365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 343.111 LDB: ============== END OF LOAD BALANCING =============== 343.111 LDB: =============== DONE WITH MIGRATION ================ 343.112 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 343.448 LDB: Largest compute 3226 load 0.038389 is 12.9% of average load 0.297131 LDB: Average compute 0.010192 is 3.4% of average load 0.297131 LDB: TIME 343.45 LOAD: AVG 0.297131 MAX 0.324922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.43 MB LDB: TIME 343.453 LOAD: AVG 0.297131 MAX 0.324922 PROXIES: TOTAL 1117 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3772.43 MB LDB: TIME 343.457 LOAD: AVG 0.297131 MAX 0.313154 PROXIES: TOTAL 1116 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3772.43 MB LDB: ============== END OF LOAD BALANCING =============== 343.459 LDB: =============== DONE WITH MIGRATION ================ 343.461 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 85.0884 -258.72 -187.542 -258.72 -61.9517 51.8689 -187.542 51.8689 -585.241 GPRESSURE: 40500 -115.227 -374.198 -214.156 -441.12 -7.05825 59.9241 31.9739 120.615 -423.621 PRESSAVG: 40500 94.9786 -28.8359 96.4734 -28.8359 10.0007 -26.2639 96.4734 -26.2639 -4.9596 GPRESSAVG: 40500 92.6073 -31.7335 98.0466 -29.1451 9.51644 -26.2711 94.683 -25.5172 -4.77461 TIMING: 40500 CPU: 344.713, 0.00843555/step Wall: 344.713, 0.00843555/step, 0.139421 hours remaining, 3772.429688 MB of memory in use. ENERGY: 40500 1889.9130 10335.8895 6896.0111 72.7194 -67370.4679 -851.1477 0.0000 0.0000 21941.8625 -27085.2202 310.1238 -49027.0826 -26983.1786 311.7840 -187.3680 -181.9685 311440.5913 33.3399 32.4497 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 11.8482 -1.02367 95.706 -1.02367 -27.3439 144.814 95.706 144.814 203.247 GPRESSURE: 41000 -40.8181 107.864 162.11 58.4844 -31.2727 269.823 -135.66 -47.9261 294.1 PRESSAVG: 41000 13.017 12.3227 75.6986 12.3227 -42.2166 25.4872 75.6986 25.4872 13.6672 GPRESSAVG: 41000 13.275 14.2147 74.9424 11.374 -41.9105 26.6439 74.8127 26.0618 15.0553 TIMING: 41000 CPU: 348.925, 0.00842368/step Wall: 348.925, 0.00842368/step, 0.138055 hours remaining, 3772.429688 MB of memory in use. ENERGY: 41000 1821.8868 10377.3401 6912.4183 78.9880 -67491.1447 -713.2945 0.0000 0.0000 21861.9040 -27151.9021 308.9937 -49013.8061 -27084.5022 311.6587 62.5838 74.0030 311587.9143 -5.1775 -4.5267 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 -132.48 68.4938 189.179 68.4938 453.893 153.835 189.179 153.835 263.036 GPRESSURE: 41500 72.1796 219.209 212.316 -144.711 290.732 180.135 135.463 278.039 254.506 PRESSAVG: 41500 109.617 -7.35137 -0.032915 -7.35137 81.5259 -28.1051 -0.0329149 -28.1051 10.9944 GPRESSAVG: 41500 108.669 -6.18464 0.694697 -9.26998 81.2512 -29.1497 1.14629 -26.7563 11.7731 TIMING: 41500 CPU: 353.149, 0.00844763/step Wall: 353.149, 0.00844763/step, 0.137274 hours remaining, 3778.429688 MB of memory in use. ENERGY: 41500 1863.9444 10343.0783 6948.9938 86.4573 -67789.0044 -603.3621 0.0000 0.0000 22101.8756 -27048.0172 312.3854 -49149.8928 -26796.6910 310.7676 194.8165 205.8060 310864.3183 67.3791 67.2310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 356.614 LDB: ============== END OF LOAD BALANCING =============== 356.614 LDB: =============== DONE WITH MIGRATION ================ 356.616 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 356.957 LDB: Largest compute 142 load 0.037955 is 12.8% of average load 0.296560 LDB: Average compute 0.010174 is 3.4% of average load 0.296560 LDB: TIME 356.96 LOAD: AVG 0.29656 MAX 0.331892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 356.962 LOAD: AVG 0.29656 MAX 0.331892 PROXIES: TOTAL 1116 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 356.967 LOAD: AVG 0.29656 MAX 0.312705 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 356.97 LDB: =============== DONE WITH MIGRATION ================ 356.972 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 0.993139 -61.2108 -339.718 -61.2108 -441.655 -554.804 -339.718 -554.804 474.493 GPRESSURE: 42000 -116.669 -164.473 -398.832 -63.3678 -325.571 -523.314 -418.049 -408.384 467.586 PRESSAVG: 42000 42.9326 -33.4183 13.8751 -33.4183 -60.3448 22.0596 13.8751 22.0596 -0.766877 GPRESSAVG: 42000 44.117 -31.5958 13.3967 -32.9279 -60.0296 23.293 14.1652 21.3164 0.632537 TIMING: 42000 CPU: 357.394, 0.00849138/step Wall: 357.394, 0.00849138/step, 0.136806 hours remaining, 3778.429688 MB of memory in use. ENERGY: 42000 1875.1428 10325.6458 6875.0944 66.6316 -67809.2055 -690.0345 0.0000 0.0000 21938.5019 -27418.2236 310.0763 -49356.7255 -27331.2376 310.8553 11.2769 8.4486 311202.7108 -6.0597 -5.0934 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 -16.6052 -79.2065 561.57 -79.2065 324.101 -51.4257 561.57 -51.4257 -125.087 GPRESSURE: 42500 -12.7335 -158.363 457.937 -182.339 285.306 24.7916 445.607 -150.077 24.6494 PRESSAVG: 42500 59.7159 -45.0236 -7.68491 -45.0236 -27.1266 64.8313 -7.68491 64.8313 -7.18096 GPRESSAVG: 42500 59.6957 -45.121 -8.44195 -45.8273 -26.0208 66.2326 -5.70563 63.5423 -7.39088 TIMING: 42500 CPU: 361.595, 0.00840127/step Wall: 361.595, 0.00840127/step, 0.134187 hours remaining, 3778.429688 MB of memory in use. ENERGY: 42500 1853.1311 10314.3417 6936.2707 82.1140 -67590.5632 -690.8332 0.0000 0.0000 21869.0174 -27226.5214 309.0942 -49095.5388 -27027.4925 310.3614 60.8030 99.0740 310591.3753 8.4694 8.7614 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 -202.967 -228.613 23.219 -228.613 130.218 -95.1499 23.219 -95.1499 1084.1 GPRESSURE: 43000 -147.247 -343 78.9679 -465.846 129.51 -245.16 91.3711 -312.346 1104.12 PRESSAVG: 43000 108.626 -75.0848 59.9544 -75.0848 33.3743 -3.51568 59.9544 -3.51568 -0.782255 GPRESSAVG: 43000 109.557 -76.4715 57.2838 -74.6903 32.3061 -2.28791 60.9908 -3.03866 -1.49048 TIMING: 43000 CPU: 365.82, 0.00845031/step Wall: 365.82, 0.00845031/step, 0.133797 hours remaining, 3778.429688 MB of memory in use. ENERGY: 43000 1826.5611 10317.4548 6910.3620 72.2931 -67801.9004 -563.5498 0.0000 0.0000 21888.0369 -27350.7423 309.3630 -49238.7793 -27208.3132 310.8108 337.1183 362.1263 310311.2794 47.0727 46.7909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 370.119 LDB: ============== END OF LOAD BALANCING =============== 370.119 LDB: =============== DONE WITH MIGRATION ================ 370.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 370.458 LDB: Largest compute 2939 load 0.038541 is 13.0% of average load 0.297170 LDB: Average compute 0.010210 is 3.4% of average load 0.297170 LDB: TIME 370.461 LOAD: AVG 0.29717 MAX 0.327497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 370.464 LOAD: AVG 0.29717 MAX 0.327497 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 370.466 LOAD: AVG 0.29717 MAX 0.313254 PROXIES: TOTAL 1116 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 370.469 LDB: =============== DONE WITH MIGRATION ================ 370.472 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 -360.243 74.4885 81.2893 74.4885 432.263 -78.5872 81.2893 -78.5872 -391.604 GPRESSURE: 43500 -130.85 201.009 160.576 88.5925 256.047 -157.375 201.811 28.7119 -422.686 PRESSAVG: 43500 79.3032 -67.4875 27.2283 -67.4875 72.3991 20.2401 27.2283 20.2401 21.5123 GPRESSAVG: 43500 78.4664 -64.4929 28.8044 -68.4481 71.117 21.2731 26.1394 22.8074 21.3166 TIMING: 43500 CPU: 370.064, 0.00848747/step Wall: 370.064, 0.00848747/step, 0.133206 hours remaining, 3778.429688 MB of memory in use. ENERGY: 43500 1868.4579 10283.5007 6923.4195 81.0411 -67562.0940 -897.3093 0.0000 0.0000 21813.9095 -27489.0746 308.3153 -49302.9841 -27381.3954 309.8159 -106.5281 -99.1629 310400.0669 57.7382 56.9667 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 179.617 -332.752 -158.7 -332.752 283.023 -160.827 -158.7 -160.827 -417.662 GPRESSURE: 44000 63.6071 -325.413 -63.7389 -146.665 479.855 -123.436 -220.537 167.578 -443.586 PRESSAVG: 44000 99.4798 -77.1492 5.47942 -77.1492 136.728 -12.43 5.47942 -12.43 -3.37743 GPRESSAVG: 44000 101.652 -77.8094 7.02916 -77.7484 136.773 -12.516 4.2516 -11.1957 -2.64972 TIMING: 44000 CPU: 374.283, 0.00843791/step Wall: 374.283, 0.00843791/step, 0.131256 hours remaining, 3778.429688 MB of memory in use. ENERGY: 44000 1895.3405 10199.1192 6933.7490 87.0312 -68072.1421 -593.2453 0.0000 0.0000 21922.2557 -27627.8918 309.8467 -49550.1475 -27472.8885 310.0751 14.9927 33.2917 309879.1530 77.6101 78.5917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 -193.239 176.083 146.272 176.083 -237.831 320.649 146.272 320.649 151.194 GPRESSURE: 44500 -225.404 120.126 134.619 242.398 -227.218 368.714 285.047 381.445 266.548 PRESSAVG: 44500 88.0274 -55.4202 -41.1493 -55.4202 -12.253 -8.92386 -41.1493 -8.92386 17.2413 GPRESSAVG: 44500 88.1866 -57.4533 -40.2611 -53.8714 -11.7239 -6.82742 -37.3107 -10.4689 17.0966 TIMING: 44500 CPU: 378.51, 0.00845391/step Wall: 378.51, 0.00845391/step, 0.130331 hours remaining, 3778.429688 MB of memory in use. ENERGY: 44500 1916.0791 10263.0396 6945.3168 76.6669 -67758.2274 -878.5682 0.0000 0.0000 22028.8821 -27406.8111 311.3537 -49435.6931 -27161.3216 308.6077 -93.2919 -62.0248 309774.6187 31.0052 31.1864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 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 LDB: ============= START OF LOAD BALANCING ============== 383.683 LDB: ============== END OF LOAD BALANCING =============== 383.683 LDB: =============== DONE WITH MIGRATION ================ 383.684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 384.025 LDB: Largest compute 112 load 0.039609 is 13.3% of average load 0.298340 LDB: Average compute 0.010231 is 3.4% of average load 0.298340 LDB: TIME 384.029 LOAD: AVG 0.29834 MAX 0.326433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 384.03 LOAD: AVG 0.29834 MAX 0.326433 PROXIES: TOTAL 1116 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 384.034 LOAD: AVG 0.29834 MAX 0.314701 PROXIES: TOTAL 1117 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 384.037 LDB: =============== DONE WITH MIGRATION ================ 384.039 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 -14.5282 299.352 -520.294 299.352 211.845 18.9566 -520.294 18.9566 -22.5902 GPRESSURE: 45000 97.4802 432.348 -463.074 492.213 366.152 58.0706 -447.508 91.1844 -252.222 PRESSAVG: 45000 87.9983 -18.4403 53.2766 -18.4403 -2.75235 -71.7584 53.2766 -71.7584 6.34694 GPRESSAVG: 45000 89.1204 -17.143 51.334 -19.9586 -3.22452 -72.7254 52.0052 -71.2369 4.81148 TIMING: 45000 CPU: 382.786, 0.00855218/step Wall: 382.786, 0.00855218/step, 0.130658 hours remaining, 3778.429688 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 1898.4117 10292.4933 6880.8099 94.3317 -67888.1295 -669.1000 0.0000 0.0000 21882.0171 -27509.1659 309.2779 -49391.1830 -27341.0719 310.4463 58.2422 70.4701 309207.2467 30.5309 30.2358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 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 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 REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -208.992 -234.991 77.4651 -234.991 -539.172 -413.088 77.4651 -413.088 -445.049 GPRESSURE: 45500 -167.557 -85.9994 43.9026 138.406 -560.437 -357.69 -11.7683 -399.637 -366.027 PRESSAVG: 45500 76.4509 17.5596 40.303 17.5596 73.6375 -91.7923 40.303 -91.7923 15.9058 GPRESSAVG: 45500 76.1088 17.8832 39.0637 17.4847 71.1958 -90.9647 39.697 -93.0818 15.9458 TIMING: 45500 CPU: 387.007, 0.00844273/step Wall: 387.007, 0.00844273/step, 0.127814 hours remaining, 3778.429688 MB of memory in use. ENERGY: 45500 1949.8060 10298.3077 6944.5031 81.1404 -67702.4554 -764.1702 0.0000 0.0000 22044.3855 -27148.4831 311.5728 -49192.8685 -26878.9308 309.8442 -397.7378 -364.6735 309722.6811 55.3314 54.4168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 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 10.3248 -514.989 360.561 -514.989 437.999 18.9159 360.561 18.9159 -240.192 GPRESSURE: 46000 121.309 -605.159 463.108 -417.121 403.106 3.69653 283.908 -34.0883 -260.17 PRESSAVG: 46000 136.28 -40.4563 41.323 -40.4563 -27.7619 -76.7128 41.323 -76.7128 7.90129 GPRESSAVG: 46000 135.706 -41.7206 39.3187 -41.0407 -27.8946 -77.2567 44.6266 -74.4269 7.5503 TIMING: 46000 CPU: 391.223, 0.00843204/step Wall: 391.223, 0.00843204/step, 0.126481 hours remaining, 3778.429688 MB of memory in use. ENERGY: 46000 1863.2588 10296.2628 6946.9943 77.3346 -67915.5054 -488.5101 0.0000 0.0000 21942.0240 -27278.1411 310.1261 -49220.1651 -27156.0743 310.5129 69.3771 88.0816 311292.0446 38.8064 38.4538 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 -474.583 -592.136 -86.1775 -592.136 -509.362 -232.961 -86.1775 -232.961 115.153 GPRESSURE: 46500 -526.875 -529.406 -9.86821 -507.992 -425.573 -283.277 -95.4389 -119.766 120.407 PRESSAVG: 46500 83.7948 -29.0676 89.2315 -29.0676 -97.1562 -68.8935 89.2315 -68.8935 -10.5253 GPRESSAVG: 46500 84.5232 -27.5427 88.7942 -29.6525 -96.6947 -69.9335 87.9194 -70.5859 -9.35605 TIMING: 46500 CPU: 395.449, 0.00845104/step Wall: 395.449, 0.00845103/step, 0.125592 hours remaining, 3778.429688 MB of memory in use. ENERGY: 46500 1872.5906 10400.7098 6945.0018 89.4733 -67685.3993 -896.2521 0.0000 0.0000 21968.5983 -27305.2776 310.5017 -49273.8759 -27180.3686 311.6205 -289.5975 -277.3468 310209.1847 -7.9622 -7.1758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 397.219 LDB: ============== END OF LOAD BALANCING =============== 397.219 LDB: =============== DONE WITH MIGRATION ================ 397.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 397.559 LDB: Largest compute 2959 load 0.040728 is 13.7% of average load 0.297248 LDB: Average compute 0.010188 is 3.4% of average load 0.297248 LDB: TIME 397.562 LOAD: AVG 0.297248 MAX 0.325643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 397.564 LOAD: AVG 0.297248 MAX 0.325643 PROXIES: TOTAL 1117 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 397.568 LOAD: AVG 0.297248 MAX 0.31351 PROXIES: TOTAL 1117 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 397.57 LDB: =============== DONE WITH MIGRATION ================ 397.572 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 573.733 56.692 -60.5022 56.692 186.321 -289.753 -60.5022 -289.753 180.647 GPRESSURE: 47000 457.457 -161.951 -151.108 64.2751 348.922 -163.983 29.1873 -237.284 151.968 PRESSAVG: 47000 153.133 0.788177 33.316 0.788177 57.7485 -108.534 33.316 -108.534 9.65078 GPRESSAVG: 47000 152.322 0.593499 33.1926 0.0361155 55.8763 -110.209 34.7426 -106.064 10.8855 TIMING: 47000 CPU: 399.675, 0.0084515/step Wall: 399.675, 0.0084515/step, 0.124425 hours remaining, 3778.429688 MB of memory in use. ENERGY: 47000 1827.7853 10316.3982 6931.3439 84.3073 -68252.6202 -374.3682 0.0000 0.0000 21888.8845 -27578.2692 309.3750 -49467.1537 -27474.4683 310.0750 313.5671 319.4490 310780.8533 73.5108 73.0280 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 -312.083 176.457 -525.725 176.457 -728.565 283.853 -525.725 283.853 -459.916 GPRESSURE: 47500 -186.398 183.56 -499.436 109.211 -653.025 198.96 -554.658 217.872 -579.811 PRESSAVG: 47500 109.584 21.6363 -18.5977 21.6363 5.21098 -34.6353 -18.5977 -34.6353 -12.6424 GPRESSAVG: 47500 110.263 21.3398 -17.3436 20.4189 6.37178 -36.5618 -20.0332 -34.096 -12.3357 TIMING: 47500 CPU: 403.896, 0.00844167/step Wall: 403.896, 0.00844166/step, 0.123108 hours remaining, 3778.429688 MB of memory in use. ENERGY: 47500 1917.2935 10306.8316 6920.3794 88.7588 -68243.5077 -593.3122 0.0000 0.0000 21968.9786 -27634.5779 310.5070 -49603.5566 -27474.2172 308.6373 -500.1878 -473.0781 310167.9709 34.0507 34.7665 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 458.757 -31.2663 176.942 -31.2663 -433.835 -159.942 176.942 -159.942 -572.857 GPRESSURE: 48000 431.636 -193.896 183.622 115.34 -472.898 -149.254 21.2301 107.872 -419.849 PRESSAVG: 48000 193.259 -31.5581 -24.4427 -31.5581 13.7296 -96.5356 -24.4427 -96.5356 -2.46923 GPRESSAVG: 48000 191.761 -32.3594 -23.9881 -32.6906 15.0483 -94.8048 -25.47 -96.3439 -3.66891 TIMING: 48000 CPU: 408.141, 0.00849028/step Wall: 408.141, 0.00849028/step, 0.122637 hours remaining, 3778.429688 MB of memory in use. ENERGY: 48000 1854.6631 10322.4948 6949.9433 91.8674 -67840.2402 -704.0365 0.0000 0.0000 21923.1673 -27402.1408 309.8596 -49325.3081 -27208.5306 309.5151 -182.6450 -153.7037 310156.0369 68.1731 67.7135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 410.756 LDB: ============== END OF LOAD BALANCING =============== 410.757 LDB: =============== DONE WITH MIGRATION ================ 410.758 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 411.101 LDB: Largest compute 2954 load 0.041477 is 13.9% of average load 0.298565 LDB: Average compute 0.010238 is 3.4% of average load 0.298565 LDB: TIME 411.104 LOAD: AVG 0.298565 MAX 0.325456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 411.106 LOAD: AVG 0.298565 MAX 0.325456 PROXIES: TOTAL 1117 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 411.109 LOAD: AVG 0.298565 MAX 0.314741 PROXIES: TOTAL 1116 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 411.112 LDB: =============== DONE WITH MIGRATION ================ 411.113 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 30.5217 14.4044 442.66 14.4044 -40.6226 154.647 442.66 154.647 360.737 GPRESSURE: 48500 104.704 74.9421 440.343 -138.784 20.8726 93.4701 304.397 157.717 338.006 PRESSAVG: 48500 150.082 26.8357 50.4614 26.8357 140.076 -81.2657 50.4614 -81.2657 -2.09782 GPRESSAVG: 48500 147.769 28.182 50.9649 26.934 138.458 -80.5891 49.7008 -79.7889 -0.770852 TIMING: 48500 CPU: 412.383, 0.00848437/step Wall: 412.383, 0.00848437/step, 0.121374 hours remaining, 3778.429688 MB of memory in use. ENERGY: 48500 1915.3697 10244.2544 6857.3787 82.1067 -67700.1262 -747.1518 0.0000 0.0000 22100.6570 -27247.5114 312.3682 -49348.1684 -27060.0924 310.9582 116.8788 154.5275 309601.2405 96.0201 95.1518 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 12.0696 -494.502 159.973 -494.502 -6.37989 -203.646 159.973 -203.646 402.295 GPRESSURE: 49000 -55.3345 -494.651 32.5384 -474.323 112.684 -317.943 367.668 -31.7402 379.689 PRESSAVG: 49000 171.05 -61.8729 64.6091 -61.8729 189.598 -48.7816 64.6091 -48.7816 -1.19289 GPRESSAVG: 49000 170.889 -60.8289 66.3315 -61.4751 189.165 -46.7784 63.5808 -48.6643 -0.43568 TIMING: 49000 CPU: 416.641, 0.0085156/step Wall: 416.641, 0.0085156/step, 0.120638 hours remaining, 3778.429688 MB of memory in use. ENERGY: 49000 1891.2864 10379.8522 6947.8953 90.4869 -67856.3873 -587.6441 0.0000 0.0000 22256.8616 -26877.6491 314.5760 -49134.5106 -26614.0432 312.2828 135.9951 145.6793 310146.2614 119.8183 119.8730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 626.317 28.9788 -183.847 28.9788 -128.035 -106.747 -183.847 -106.747 581.054 GPRESSURE: 49500 620.98 75.6835 -208.253 119.492 121.855 -102.153 -42.6228 -76.637 341.644 PRESSAVG: 49500 58.4612 -64.3711 19.5159 -64.3711 106.472 -39.0256 19.5159 -39.0256 3.47365 GPRESSAVG: 49500 56.3944 -65.9422 18.8656 -63.3029 104.862 -35.1917 19.9404 -40.3458 4.56005 TIMING: 49500 CPU: 420.867, 0.00845247/step Wall: 420.867, 0.00845247/step, 0.118569 hours remaining, 3778.429688 MB of memory in use. ENERGY: 49500 1848.7223 10371.7791 6935.4248 85.6336 -68167.2473 -604.9804 0.0000 0.0000 21949.0791 -27581.5888 310.2258 -49530.6679 -27428.0689 311.5692 359.7786 361.4929 310280.1690 56.1355 55.2723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 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 LDB: ============= START OF LOAD BALANCING ============== 424.34 LDB: ============== END OF LOAD BALANCING =============== 424.34 LDB: =============== DONE WITH MIGRATION ================ 424.341 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 424.687 LDB: Largest compute 2954 load 0.042595 is 14.3% of average load 0.297552 LDB: Average compute 0.010210 is 3.4% of average load 0.297552 LDB: TIME 424.689 LOAD: AVG 0.297552 MAX 0.33444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 424.692 LOAD: AVG 0.297552 MAX 0.33444 PROXIES: TOTAL 1116 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 424.697 LOAD: AVG 0.297552 MAX 0.313557 PROXIES: TOTAL 1115 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 424.699 LDB: =============== DONE WITH MIGRATION ================ 424.701 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 55.3898 -224.767 -116.323 -224.767 264.927 -481.367 -116.323 -481.367 13.6296 GPRESSURE: 50000 117.506 -35.021 -77.0579 8.92111 164.113 -459.617 -294.901 -330.443 77.9123 PRESSAVG: 50000 34.1535 -51.9908 24.7093 -51.9908 69.7118 -23.1917 24.7093 -23.1917 6.81722 GPRESSAVG: 50000 34.1015 -53.2681 24.4158 -52.5909 70.2024 -21.66 24.1765 -23.0967 7.82645 TIMING: 50000 CPU: 425.136, 0.0085385/step Wall: 425.136, 0.0085385/step, 0.11859 hours remaining, 3778.429688 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 1839.7883 10290.1393 6859.7648 92.4944 -67982.0585 -724.4955 0.0000 0.0000 21868.2390 -27756.1281 309.0832 -49624.3671 -27669.2005 309.1682 111.3156 119.8439 309415.2861 36.8942 37.3768 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 101.806 212.407 -365.091 212.407 158.235 139.793 -365.091 139.793 162.755 GPRESSURE: 50500 43.5403 189.085 -371.724 200.91 190.05 -104.639 -414.195 57.7325 199.029 PRESSAVG: 50500 220.921 -46.0896 -23.7014 -46.0896 192.468 -38.3251 -23.7014 -38.3251 16.6104 GPRESSAVG: 50500 221.971 -45.4141 -24.0957 -46.334 192.804 -39.9386 -24.9791 -38.4578 17.195 TIMING: 50500 CPU: 429.384, 0.00849592/step Wall: 429.384, 0.00849592/step, 0.116819 hours remaining, 3778.429688 MB of memory in use. ENERGY: 50500 1875.6265 10263.6850 6876.0807 76.1782 -68303.5731 -404.7739 0.0000 0.0000 21864.4980 -27752.2787 309.0303 -49616.7767 -27620.0124 309.6099 140.9322 144.2064 308497.1020 143.3330 143.9902 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 178.333 158.005 -222.598 158.005 -130.388 -37.9201 -222.598 -37.9201 -443.919 GPRESSURE: 51000 304.408 115.892 -54.0269 20.4501 -81.216 -148.699 -154.944 32.4663 -585.821 PRESSAVG: 51000 151.64 -49.5726 -1.52527 -49.5726 148.774 -63.182 -1.52527 -63.182 8.33639 GPRESSAVG: 51000 151.879 -53.2208 0.026784 -48.2714 147.834 -60.5931 -1.45337 -66.9178 7.96675 TIMING: 51000 CPU: 433.624, 0.00847995/step Wall: 433.624, 0.00847995/step, 0.115422 hours remaining, 3778.429688 MB of memory in use. ENERGY: 51000 1922.0735 10423.6492 6916.4480 78.8595 -67898.7988 -681.5952 0.0000 0.0000 21817.5260 -27421.8378 308.3664 -49239.3638 -27237.4080 309.4653 -131.9914 -120.8763 308870.6144 102.9168 102.5599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 437.933 LDB: ============== END OF LOAD BALANCING =============== 437.933 LDB: =============== DONE WITH MIGRATION ================ 437.934 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 438.274 LDB: Largest compute 1656 load 0.039140 is 13.1% of average load 0.298145 LDB: Average compute 0.010255 is 3.4% of average load 0.298145 LDB: TIME 438.277 LOAD: AVG 0.298145 MAX 0.326323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 438.279 LOAD: AVG 0.298145 MAX 0.326323 PROXIES: TOTAL 1115 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 438.282 LOAD: AVG 0.298145 MAX 0.314411 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 438.285 LDB: =============== DONE WITH MIGRATION ================ 438.288 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 386.062 -187.678 -292.103 -187.678 -509.558 161.722 -292.103 161.722 -158.652 GPRESSURE: 51500 274.548 -91.7556 -241.731 63.2129 -444.737 124.564 -283.916 -84.5493 -89.4657 PRESSAVG: 51500 115.228 -75.0199 -17.7565 -75.0199 -18.7053 -33.5616 -17.7565 -33.5616 1.23691 GPRESSAVG: 51500 114.322 -74.1284 -16.4076 -74.0269 -18.0787 -32.2685 -17.2407 -36.8173 1.2175 TIMING: 51500 CPU: 437.881, 0.00851309/step Wall: 437.881, 0.00851309/step, 0.11469 hours remaining, 3778.429688 MB of memory in use. ENERGY: 51500 1875.0320 10417.9370 6867.4824 85.5144 -67955.1624 -831.3042 0.0000 0.0000 21830.4051 -27710.0956 308.5485 -49540.5007 -27595.9442 310.2943 -94.0497 -86.5516 308582.1418 32.5864 32.4870 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 423.485 -532.922 361.039 -532.922 -122.92 149.887 361.039 149.887 -498.564 GPRESSURE: 52000 467.144 -444.136 291.304 -489.125 -127.879 -59.438 274.524 87.7029 -386.298 PRESSAVG: 52000 169.643 -44.2275 11.5641 -44.2275 9.60353 -6.1547 11.5641 -6.1547 -1.37474 GPRESSAVG: 52000 169.716 -42.6402 8.41253 -43.7308 9.20922 -5.37523 10.2322 -5.37397 -1.66132 TIMING: 52000 CPU: 442.1, 0.00843805/step Wall: 442.1, 0.00843805/step, 0.112507 hours remaining, 3778.429688 MB of memory in use. ENERGY: 52000 1880.9258 10462.6566 6898.9891 88.3166 -67780.8503 -824.8733 0.0000 0.0000 21975.7856 -27299.0499 310.6033 -49274.8355 -26965.4229 308.6792 -65.9997 -15.6778 310462.5376 59.2907 59.0878 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 -279.274 -289.674 49.8072 -289.674 242.641 -95.0664 49.8072 -95.0664 -421.602 GPRESSURE: 52500 -203.946 -75.7293 57.3393 -188.645 344.577 2.36674 105.112 -172.974 -455.256 PRESSAVG: 52500 149.986 11.6014 88.1442 11.6014 14.3449 -17.9339 88.1442 -17.9339 7.94998 GPRESSAVG: 52500 150.469 10.1825 88.2847 9.63064 13.0904 -18.4682 87.936 -17.2913 9.73588 TIMING: 52500 CPU: 446.313, 0.00842735/step Wall: 446.313, 0.00842735/step, 0.111194 hours remaining, 3778.429688 MB of memory in use. ENERGY: 52500 1823.6743 10350.1611 6849.3522 95.4630 -67925.1273 -724.5872 0.0000 0.0000 21960.1886 -27570.8752 310.3828 -49531.0637 -27349.2949 309.6509 -152.7450 -104.8752 309895.3306 57.4270 57.7650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 451.441 LDB: ============== END OF LOAD BALANCING =============== 451.441 LDB: =============== DONE WITH MIGRATION ================ 451.442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 451.778 LDB: Largest compute 109 load 0.039823 is 13.3% of average load 0.298344 LDB: Average compute 0.010246 is 3.4% of average load 0.298344 LDB: TIME 451.781 LOAD: AVG 0.298344 MAX 0.324916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 451.783 LOAD: AVG 0.298344 MAX 0.324916 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 451.786 LOAD: AVG 0.298344 MAX 0.314608 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 451.789 LDB: =============== DONE WITH MIGRATION ================ 451.791 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 342.27 -333.067 -47.9335 -333.067 252.407 -414.218 -47.9335 -414.218 147.886 GPRESSURE: 53000 403.519 -319.505 -84.7491 -460.649 117.301 -483.688 -139.314 -364.785 232.886 PRESSAVG: 53000 183.666 -64.5356 91.3195 -64.5356 -34.6733 -26.7419 91.3195 -26.7419 -5.84234 GPRESSAVG: 53000 183.631 -65.3446 90.7328 -65.2537 -34.3128 -27.0309 90.9137 -26.823 -7.73297 TIMING: 53000 CPU: 450.55, 0.00847387/step Wall: 450.55, 0.00847387/step, 0.110631 hours remaining, 3778.429688 MB of memory in use. ENERGY: 53000 1850.0115 10330.6864 6903.5454 89.0974 -68235.8908 -392.9763 0.0000 0.0000 21741.4579 -27714.0684 307.2913 -49455.5263 -27517.0312 309.2375 247.5208 251.2353 309359.5360 47.7167 47.1951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 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 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 234.697 230.28 -147.758 230.28 -65.6527 -304.04 -147.758 -304.04 446.643 GPRESSURE: 53500 335.768 177.391 -192.667 142.156 -132.793 -268.776 -32.7218 -126.976 513.59 PRESSAVG: 53500 158.82 -16.2465 42.7922 -16.2465 57.1157 -27.7273 42.7922 -27.7273 -3.22883 GPRESSAVG: 53500 158.803 -18.477 40.8554 -16.7801 56.7833 -26.2073 41.6515 -28.0844 -2.62773 TIMING: 53500 CPU: 454.791, 0.00848154/step Wall: 454.791, 0.00848154/step, 0.109553 hours remaining, 3778.429688 MB of memory in use. ENERGY: 53500 1829.1723 10295.7521 6915.0244 77.1297 -67797.7695 -710.6560 0.0000 0.0000 21985.7926 -27405.5545 310.7447 -49391.3470 -27143.4520 308.6791 205.2289 238.8549 310032.4587 70.9021 70.9862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 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 -64.5702 -139.795 90.8334 -139.795 37.75 342.562 90.8334 342.562 98.1952 GPRESSURE: 54000 173.953 -51.9325 67.5305 -219.448 -136.243 322.018 32.6007 195.777 23.9295 PRESSAVG: 54000 138.117 -3.73109 42.4647 -3.73109 42.179 -11.1912 42.4647 -11.1912 28.1048 GPRESSAVG: 54000 142.65 -4.28842 41.7421 -3.00321 39.8246 -10.5556 40.8833 -10.3093 28.6369 TIMING: 54000 CPU: 459.041, 0.00849939/step Wall: 459.041, 0.00849938/step, 0.108603 hours remaining, 3778.429688 MB of memory in use. ENERGY: 54000 1935.3007 10341.7209 6963.2110 88.5518 -67833.0185 -728.9472 0.0000 0.0000 21840.2226 -27392.9586 308.6872 -49233.1812 -27288.2343 310.9617 23.7917 20.5467 309586.5248 69.4669 70.3705 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 -64.9859 287.118 -187.771 287.118 -341.807 -185.845 -187.771 -185.845 -502.412 GPRESSURE: 54500 -2.26237 328.922 -88.5241 307.225 -162.181 -119.055 -230.242 -30.9338 -644.363 PRESSAVG: 54500 129.438 47.7359 66.3711 47.7359 45.0571 -77.2347 66.3711 -77.2347 6.94733 GPRESSAVG: 54500 130.017 48.1855 67.4179 44.3503 43.2263 -77.9385 67.0341 -75.9873 7.95971 TIMING: 54500 CPU: 463.336, 0.00859114/step Wall: 463.336, 0.00859114/step, 0.108582 hours remaining, 3778.429688 MB of memory in use. ENERGY: 54500 1891.4494 10362.8567 6903.2467 69.1656 -67763.7203 -764.1433 0.0000 0.0000 21918.0550 -27383.0902 309.7873 -49301.1452 -27267.2691 311.0287 -303.0683 -269.6023 310263.3538 60.4808 60.4011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 465.106 LDB: ============== END OF LOAD BALANCING =============== 465.106 LDB: =============== DONE WITH MIGRATION ================ 465.108 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 465.452 LDB: Largest compute 2904 load 0.040432 is 13.6% of average load 0.297417 LDB: Average compute 0.010223 is 3.4% of average load 0.297417 LDB: TIME 465.454 LOAD: AVG 0.297417 MAX 0.329849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 465.457 LOAD: AVG 0.297417 MAX 0.329849 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 465.461 LOAD: AVG 0.297417 MAX 0.313611 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 465.463 LDB: =============== DONE WITH MIGRATION ================ 465.465 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 -119.565 -580.158 69.3693 -580.158 83.6149 99.1515 69.3693 99.1515 1225.58 GPRESSURE: 55000 57.5468 -507.603 37.6788 -304.54 112.465 98.5139 -122.724 184.281 1129.29 PRESSAVG: 55000 143.599 -38.7081 83.4755 -38.7081 110.758 23.1159 83.4755 23.1159 5.90719 GPRESSAVG: 55000 144.158 -41.4604 82.4342 -37.9781 110.993 22.3952 84.9888 24.1496 5.86349 TIMING: 55000 CPU: 467.599, 0.00852638/step Wall: 467.599, 0.00852638/step, 0.10658 hours remaining, 3778.429688 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 1858.7903 10490.0079 6883.5765 86.1574 -68275.2786 -370.8414 0.0000 0.0000 21854.1742 -27473.4136 308.8844 -49327.5879 -27354.8988 310.7898 396.5435 433.1016 309374.3732 86.7546 87.0047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 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 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 134.179 200.603 79.9992 200.603 30.3009 137.475 79.9992 137.475 525.008 GPRESSURE: 55500 165.977 155.735 85.4439 148.44 4.62573 96.514 55.6501 155.605 602.848 PRESSAVG: 55500 54.1865 24.9217 60.0815 24.9217 89.9695 21.3245 60.0815 21.3245 -8.38069 GPRESSAVG: 55500 51.8114 25.8526 61.0451 22.4339 91.1522 21.7862 58.7041 22.1186 -7.20307 TIMING: 55500 CPU: 471.819, 0.00843935/step Wall: 471.819, 0.00843935/step, 0.10432 hours remaining, 3778.429688 MB of memory in use. ENERGY: 55500 1904.4982 10486.5210 6888.3302 84.8565 -67794.6755 -636.8637 0.0000 0.0000 21879.3537 -27187.9797 309.2403 -49067.3334 -27015.6651 311.1477 229.8296 257.8168 310694.8601 45.2584 45.2535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 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 -153.202 492.761 128.184 492.761 147.979 -393.818 128.184 -393.818 593.051 GPRESSURE: 56000 -266.665 361.819 138.583 274.559 188.232 -318.405 -3.75885 -189.213 698.177 PRESSAVG: 56000 -12.537 -19.8353 42.3518 -19.8353 13.4979 -18.6712 42.3518 -18.6712 -6.62343 GPRESSAVG: 56000 -14.0863 -19.6912 43.2631 -19.9083 13.7983 -17.506 40.7308 -16.7322 -6.92388 TIMING: 56000 CPU: 476.065, 0.0084908/step Wall: 476.065, 0.0084908/step, 0.103776 hours remaining, 3778.429688 MB of memory in use. ENERGY: 56000 1828.9249 10343.4266 6901.6741 88.4228 -67848.7573 -699.9631 0.0000 0.0000 21903.9816 -27482.2903 309.5884 -49386.2720 -27343.8529 310.2536 195.9425 206.5812 310083.1225 -1.8875 -2.4040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 478.68 LDB: ============== END OF LOAD BALANCING =============== 478.68 LDB: =============== DONE WITH MIGRATION ================ 478.681 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 479.024 LDB: Largest compute 2904 load 0.044039 is 14.8% of average load 0.297750 LDB: Average compute 0.010248 is 3.4% of average load 0.297750 LDB: TIME 479.026 LOAD: AVG 0.29775 MAX 0.32828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 479.029 LOAD: AVG 0.29775 MAX 0.32828 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 479.033 LOAD: AVG 0.29775 MAX 0.313996 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 479.035 LDB: =============== DONE WITH MIGRATION ================ 479.037 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 -116.445 -172.029 -86.7267 -172.029 -305.203 147.202 -86.7267 147.202 135.342 GPRESSURE: 56500 22.514 -243.761 -226.338 -216.933 -429.316 188.957 54.0434 24.9663 116.258 PRESSAVG: 56500 -7.69087 -19.7272 18.4402 -19.7272 37.38 -7.08301 18.4402 -7.08301 2.52577 GPRESSAVG: 56500 -5.96768 -21.0286 18.9489 -17.2669 34.3071 -6.32801 19.4632 -7.96642 3.13148 TIMING: 56500 CPU: 480.279, 0.00842857/step Wall: 480.279, 0.00842857/step, 0.101845 hours remaining, 3778.429688 MB of memory in use. ENERGY: 56500 1873.9684 10349.5646 6844.8981 66.9555 -67655.2289 -672.3497 0.0000 0.0000 21819.4451 -27372.7469 308.3936 -49192.1920 -27276.0339 310.7947 -95.4350 -96.8480 310670.3210 10.7383 10.4903 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 -96.2838 53.1706 -331.056 53.1706 136.584 166.123 -331.056 166.123 122.815 GPRESSURE: 57000 -13.8536 -340.289 -337.55 -85.7631 124.897 291.007 -262.351 9.96957 179.423 PRESSAVG: 57000 58.5737 -38.275 40.3435 -38.275 71.1328 33.997 40.3435 33.997 2.6625 GPRESSAVG: 57000 58.3355 -39.9346 40.5659 -38.5407 69.0398 34.899 38.6871 35.4595 4.03183 TIMING: 57000 CPU: 484.494, 0.0084312/step Wall: 484.494, 0.0084312/step, 0.100706 hours remaining, 3778.429688 MB of memory in use. ENERGY: 57000 1893.4826 10301.1232 6871.0660 95.6964 -67956.7760 -724.7320 0.0000 0.0000 22001.4769 -27518.6629 310.9664 -49520.1398 -27287.4866 310.1134 54.3718 96.8222 309179.3026 44.1230 43.8024 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 255.811 102.561 -108.655 102.561 -229.647 -27.0174 -108.655 -27.0174 -391.689 GPRESSURE: 57500 135.03 144.728 -273.103 257.825 -155.087 -164.306 -84.02 -82.4797 -254.323 PRESSAVG: 57500 -16.3774 6.96463 10.2471 6.96463 42.5467 7.85931 10.2471 7.85931 4.20206 GPRESSAVG: 57500 -15.8553 8.61174 11.1452 5.91479 42.5632 8.64598 9.1874 7.76711 3.35298 TIMING: 57500 CPU: 488.708, 0.00842647/step Wall: 488.708, 0.00842647/step, 0.0994791 hours remaining, 3778.429688 MB of memory in use. ENERGY: 57500 1795.8106 10344.7415 6864.9936 81.5288 -67801.0239 -667.2421 0.0000 0.0000 21937.8456 -27443.3458 310.0670 -49381.1915 -27235.1608 309.4163 -121.8417 -91.4598 311489.9886 10.1238 10.0203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 492.172 LDB: ============== END OF LOAD BALANCING =============== 492.172 LDB: =============== DONE WITH MIGRATION ================ 492.173 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 492.511 LDB: Largest compute 109 load 0.038861 is 13.1% of average load 0.297713 LDB: Average compute 0.010212 is 3.4% of average load 0.297713 LDB: TIME 492.513 LOAD: AVG 0.297713 MAX 0.334276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 492.516 LOAD: AVG 0.297713 MAX 0.334276 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 492.52 LOAD: AVG 0.297713 MAX 0.313611 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 492.522 LDB: =============== DONE WITH MIGRATION ================ 492.524 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 -4.29229 -260.032 99.9207 -260.032 269.052 71.4293 99.9207 71.4293 108.962 GPRESSURE: 58000 57.3818 -230.167 -13.0149 -125.563 213.483 233.411 314.452 -169.45 172.169 PRESSAVG: 58000 110.717 -16.0593 -17.3237 -16.0593 65.7213 -58.2144 -17.3237 -58.2144 3.70045 GPRESSAVG: 58000 110.113 -18.181 -18.5556 -15.6563 68.2153 -56.6249 -17.9138 -59.2781 4.4691 TIMING: 58000 CPU: 492.947, 0.00847845/step Wall: 492.947, 0.00847845/step, 0.0989152 hours remaining, 3778.429688 MB of memory in use. ENERGY: 58000 1830.8054 10255.9258 6897.2888 93.7220 -67904.3963 -606.0394 0.0000 0.0000 21982.5205 -27450.1732 310.6984 -49432.6937 -27241.8967 310.5701 124.5738 147.6778 310655.5357 60.0463 60.9326 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 -9.27589 68.8279 269.136 68.8279 391.919 278.121 269.136 278.121 -730.84 GPRESSURE: 58500 213.416 104.93 149.966 45.9033 252.834 159.182 292.573 315.146 -706.351 PRESSAVG: 58500 62.2901 -9.41886 10.2319 -9.41886 -17.9912 16.0185 10.2319 16.0185 0.00619238 GPRESSAVG: 58500 60.5963 -10.7027 10.1961 -8.91469 -18.0629 15.4972 10.5132 16.9971 -0.559507 TIMING: 58500 CPU: 497.172, 0.00845085/step Wall: 497.172, 0.00845084/step, 0.0974194 hours remaining, 3778.429688 MB of memory in use. ENERGY: 58500 1866.8327 10430.5699 6902.3507 72.1409 -67635.8904 -809.5084 0.0000 0.0000 21846.1529 -27327.3518 308.7710 -49173.5047 -27123.2946 310.0037 -116.0657 -80.0336 311589.0062 14.7684 13.9913 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 400.749 -125.291 297.231 -125.291 283.442 102.428 297.231 102.428 -392.84 GPRESSURE: 59000 287.951 -194.783 211.263 -82.8894 399.683 3.52445 250.665 187.321 -399.063 PRESSAVG: 59000 99.9845 13.8324 40.899 13.8324 42.5717 54.994 40.899 54.994 10.9917 GPRESSAVG: 59000 99.0039 14.1928 40.8991 14.2864 43.2126 53.0941 40.9685 57.9116 10.9471 TIMING: 59000 CPU: 501.397, 0.00844863/step Wall: 501.397, 0.00844863/step, 0.0962205 hours remaining, 3778.429688 MB of memory in use. ENERGY: 59000 1883.1454 10447.3950 6906.3052 85.1791 -68078.2761 -706.8630 0.0000 0.0000 21718.5263 -27744.5880 306.9672 -49463.1143 -27655.7068 309.9363 97.1169 96.1901 309412.7333 51.1826 51.0545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 505.686 LDB: ============== END OF LOAD BALANCING =============== 505.686 LDB: =============== DONE WITH MIGRATION ================ 505.688 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 506.026 LDB: Largest compute 2939 load 0.039464 is 13.3% of average load 0.297643 LDB: Average compute 0.010226 is 3.4% of average load 0.297643 LDB: TIME 506.029 LOAD: AVG 0.297643 MAX 0.32284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 506.032 LOAD: AVG 0.297643 MAX 0.32284 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 506.036 LOAD: AVG 0.297643 MAX 0.313962 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 506.038 LDB: =============== DONE WITH MIGRATION ================ 506.04 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 101.34 187.954 -159.404 187.954 180.58 -224.4 -159.404 -224.4 319.73 GPRESSURE: 59500 18.6859 210.792 -63.9104 155.228 262.372 -271.816 -253.615 -198.189 433.342 PRESSAVG: 59500 135.093 -27.8927 6.19383 -27.8927 -38.3214 -15.8526 6.19383 -15.8526 -9.61709 GPRESSAVG: 59500 136.013 -25.6242 5.1483 -29.4271 -36.7914 -16.1115 6.86589 -13.8357 -10.2273 TIMING: 59500 CPU: 505.62, 0.00844687/step Wall: 505.62, 0.00844687/step, 0.0950273 hours remaining, 3778.429688 MB of memory in use. ENERGY: 59500 1865.7749 10453.3778 6872.0106 72.3906 -67562.3068 -847.1732 0.0000 0.0000 22187.1278 -26958.7982 313.5903 -49145.9260 -26571.7278 309.3924 200.5499 238.1334 309980.3932 29.0514 29.6649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 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 807.12 261.109 176.025 261.109 166.675 67.6542 176.025 67.6542 188.626 GPRESSURE: 60000 837.475 288.216 190.057 105.753 239.123 -65.4979 403.324 218.22 42.9368 PRESSAVG: 60000 113.001 -40.7387 20.8403 -40.7387 -10.2885 -32.5215 20.8403 -32.5215 13.1784 GPRESSAVG: 60000 113.612 -41.6189 21.4645 -40.8515 -8.59598 -31.1178 23.0973 -31.8698 12.9478 TIMING: 60000 CPU: 509.845, 0.00845011/step Wall: 509.845, 0.00845011/step, 0.0938901 hours remaining, 3778.429688 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 1786.1135 10223.0574 6888.5351 85.3607 -67654.3922 -556.5421 0.0000 0.0000 21999.5924 -27228.2751 310.9397 -49227.8675 -27127.4258 312.2471 387.4739 373.1781 310215.2496 38.6303 39.3213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 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 REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 760.795 78.8368 48.1361 78.8368 205.137 43.7008 48.1361 43.7008 -122.475 GPRESSURE: 60500 692.018 62.018 -29.0459 -88.6362 134.449 133.178 -145.693 20.1455 0.518242 PRESSAVG: 60500 116.406 -68.1857 2.36915 -68.1857 -19.4595 -36.5302 2.36915 -36.5302 9.95207 GPRESSAVG: 60500 116.297 -69.0474 1.91081 -67.6745 -18.3322 -38.412 1.8942 -36.6255 9.50157 TIMING: 60500 CPU: 514.097, 0.00850444/step Wall: 514.097, 0.00850444/step, 0.0933126 hours remaining, 3778.429688 MB of memory in use. ENERGY: 60500 1889.8489 10280.2686 6863.4035 83.1364 -67705.6470 -634.2984 0.0000 0.0000 21846.8346 -27376.4536 308.7807 -49223.2882 -27244.1650 311.3777 281.1522 275.6619 310813.6832 35.6328 35.8223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 519.229 LDB: ============== END OF LOAD BALANCING =============== 519.229 LDB: =============== DONE WITH MIGRATION ================ 519.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 519.566 LDB: Largest compute 136 load 0.041108 is 13.9% of average load 0.296641 LDB: Average compute 0.010193 is 3.4% of average load 0.296641 LDB: TIME 519.57 LOAD: AVG 0.296641 MAX 0.321596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 519.572 LOAD: AVG 0.296641 MAX 0.321596 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 18 RefineTorusLB MEM: 3778.43 MB LDB: TIME 519.576 LOAD: AVG 0.296641 MAX 0.312889 PROXIES: TOTAL 1112 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 519.579 LDB: =============== DONE WITH MIGRATION ================ 519.581 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 -33.6299 155.186 -142.286 155.186 -339.909 48.8167 -142.286 48.8167 56.9171 GPRESSURE: 61000 -15.6018 2.38118 -180.495 243.259 -255.693 72.9395 -139.238 320.234 -1.29768 PRESSAVG: 61000 46.9191 -54.2883 -23.9139 -54.2883 9.12265 -0.952549 -23.9139 -0.952549 7.81475 GPRESSAVG: 61000 45.4588 -54.476 -22.8747 -53.7599 9.77912 -1.7344 -27.0193 0.308442 9.2091 TIMING: 61000 CPU: 518.325, 0.00845507/step Wall: 518.325, 0.00845507/step, 0.0915966 hours remaining, 3778.429688 MB of memory in use. ENERGY: 61000 1854.1319 10221.2625 6879.6012 80.3035 -67785.3584 -765.6771 0.0000 0.0000 21904.9022 -27610.8342 309.6014 -49515.7364 -27409.0837 309.3667 -105.5405 -90.8643 310151.1209 21.2855 21.4823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 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 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 -377.479 -216.837 283.509 -216.837 -174.918 -127.163 283.509 -127.163 467.709 GPRESSURE: 61500 -238.76 -70.6542 319.618 -155.916 -228.971 -222.009 69.4934 -84.759 408.087 PRESSAVG: 61500 137.654 -22.6606 -53.1022 -22.6606 72.3944 58.6326 -53.1022 58.6326 4.41148 GPRESSAVG: 61500 138.698 -23.3957 -54.2173 -24.3557 72.1351 58.7007 -54.3695 58.9238 3.71436 TIMING: 61500 CPU: 522.544, 0.0084382/step Wall: 522.544, 0.0084382/step, 0.0902418 hours remaining, 3778.429688 MB of memory in use. ENERGY: 61500 1864.9511 10273.2101 6869.2704 86.3527 -67831.3581 -646.1319 0.0000 0.0000 21756.8770 -27626.8287 307.5092 -49383.7057 -27521.2486 308.8885 -28.2293 -19.8814 309102.2610 71.4867 71.5157 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 106.855 170.342 189.979 170.342 493.511 -28.4214 189.979 -28.4214 43.602 GPRESSURE: 62000 145.208 186.64 35.177 121.672 656.727 145.892 21.7509 3.98338 -46.7457 PRESSAVG: 62000 162.809 -7.55575 -20.0822 -7.55575 23.1685 45.4984 -20.0822 45.4984 4.55202 GPRESSAVG: 62000 162.92 -8.17761 -19.6918 -6.74568 24.4278 46.8525 -20.4927 42.9269 4.42709 TIMING: 62000 CPU: 526.76, 0.00843294/step Wall: 526.76, 0.00843294/step, 0.0890143 hours remaining, 3778.429688 MB of memory in use. ENERGY: 62000 1818.0098 10292.9526 6912.5330 76.4541 -67802.2985 -685.8215 0.0000 0.0000 21969.8322 -27418.3382 310.5191 -49388.1704 -27184.1000 308.7384 214.6558 251.7299 309763.0959 63.5097 63.9249 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 656.762 9.58878 -66.4741 9.58878 -25.736 -215.387 -66.4741 -215.387 168.854 GPRESSURE: 62500 778.565 48.5895 -77.3319 -75.4339 -7.92038 -267.743 140.424 -49.5131 146.472 PRESSAVG: 62500 79.4573 18.3813 -60.205 18.3813 12.1704 25.5577 -60.205 25.5577 -5.49221 GPRESSAVG: 62500 79.4897 18.985 -60.5379 19.4539 13.934 26.8823 -59.0958 28.7487 -2.41948 TIMING: 62500 CPU: 530.982, 0.00844322/step Wall: 530.982, 0.00844322/step, 0.0879502 hours remaining, 3778.429688 MB of memory in use. ENERGY: 62500 1877.0271 10213.4778 6882.2214 94.6069 -67805.4243 -758.2436 0.0000 0.0000 21817.8316 -27678.5031 308.3708 -49496.3347 -27605.2627 309.3126 266.6267 305.7056 309800.9964 28.7118 30.3347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 532.752 LDB: ============== END OF LOAD BALANCING =============== 532.752 LDB: =============== DONE WITH MIGRATION ================ 532.753 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 533.092 LDB: Largest compute 1634 load 0.037525 is 12.6% of average load 0.297955 LDB: Average compute 0.010241 is 3.4% of average load 0.297955 LDB: TIME 533.095 LOAD: AVG 0.297955 MAX 0.32474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 533.097 LOAD: AVG 0.297955 MAX 0.32474 PROXIES: TOTAL 1112 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: TIME 533.102 LOAD: AVG 0.297955 MAX 0.314009 PROXIES: TOTAL 1111 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 533.104 LDB: =============== DONE WITH MIGRATION ================ 533.106 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 -39.8584 16.1596 37.8481 16.1596 -124.144 -188.284 37.8481 -188.284 -921.745 GPRESSURE: 63000 -24.255 -53.6874 -231.178 -142.467 -99.5354 -207.768 -12.0691 -115.915 -893.783 PRESSAVG: 63000 159.271 -41.206 -47.5583 -41.206 -24.5935 24.7771 -47.5583 24.7771 5.65638 GPRESSAVG: 63000 159.415 -41.0198 -48.7412 -41.6298 -25.31 23.6697 -44.0313 26.473 5.20086 TIMING: 63000 CPU: 535.234, 0.00850463/step Wall: 535.234, 0.00850462/step, 0.0874086 hours remaining, 3778.429688 MB of memory in use. ENERGY: 63000 1847.1577 10353.4580 6914.6729 87.5916 -68231.5238 -726.7606 0.0000 0.0000 21903.9423 -27851.4619 309.5878 -49755.4042 -27754.0267 308.0549 -361.9159 -339.1910 308721.3703 46.7780 46.4352 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 130.507 -1.28676 409.955 -1.28676 190.977 142.56 409.955 142.56 722.236 GPRESSURE: 63500 240.051 146.787 474.657 103.13 149.937 79.4755 160.246 267.199 795.501 PRESSAVG: 63500 159.955 -35.5582 -27.581 -35.5582 28.0722 -42.084 -27.581 -42.084 5.645 GPRESSAVG: 63500 159.293 -35.4439 -28.7653 -34.2327 27.8897 -42.7778 -26.4148 -43.3405 6.66623 TIMING: 63500 CPU: 539.472, 0.00847552/step Wall: 539.472, 0.00847552/step, 0.0859324 hours remaining, 3778.429688 MB of memory in use. ENERGY: 63500 1819.2111 10311.9590 6857.6084 83.6124 -68303.6402 -505.4465 0.0000 0.0000 22054.0472 -27682.6485 311.7094 -49736.6958 -27337.6002 308.2645 347.9067 395.1628 308329.0345 64.5573 64.6164 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 187.293 -237.775 604.342 -237.775 -382.255 -164.961 604.342 -164.961 -456.185 GPRESSURE: 64000 127.838 -213.201 383.506 -250.15 -321.16 -98.4101 312.087 -152.129 -348.962 PRESSAVG: 64000 123.555 4.40137 -7.6284 4.40137 141.354 25.5745 -7.6284 25.5745 2.85386 GPRESSAVG: 64000 124.573 5.14174 -8.82134 3.52671 140.101 27.1711 -6.59776 24.9708 1.54132 TIMING: 64000 CPU: 543.751, 0.0085572/step Wall: 543.751, 0.0085572/step, 0.085572 hours remaining, 3778.429688 MB of memory in use. ENERGY: 64000 1919.3843 10181.0226 6935.7473 80.9501 -68142.2516 -679.3261 0.0000 0.0000 22005.5785 -27698.8950 311.0243 -49704.4735 -27535.6088 309.2501 -217.0489 -180.7613 308689.0877 89.2545 88.7385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 546.372 LDB: ============== END OF LOAD BALANCING =============== 546.372 LDB: =============== DONE WITH MIGRATION ================ 546.373 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 546.71 LDB: Largest compute 136 load 0.039145 is 13.1% of average load 0.298165 LDB: Average compute 0.010250 is 3.4% of average load 0.298165 LDB: TIME 546.714 LOAD: AVG 0.298165 MAX 0.320633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 546.716 LOAD: AVG 0.298165 MAX 0.320633 PROXIES: TOTAL 1111 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: TIME 546.72 LOAD: AVG 0.298165 MAX 0.314494 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 546.722 LDB: =============== DONE WITH MIGRATION ================ 546.724 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 86.9527 -192.085 402.376 -192.085 410.729 546.963 402.376 546.963 844.943 GPRESSURE: 64500 135.19 -139.918 382.083 -180.025 478.787 574.496 229.781 419.002 848.704 PRESSAVG: 64500 132.438 -29.7177 25.1647 -29.7177 36.5225 -41.9653 25.1647 -41.9653 2.39772 GPRESSAVG: 64500 133.64 -31.844 26.6108 -31.3308 36.1806 -41.8679 25.2576 -41.9649 0.900732 TIMING: 64500 CPU: 548.008, 0.00851516/step Wall: 548.008, 0.00851516/step, 0.0839689 hours remaining, 3778.429688 MB of memory in use. ENERGY: 64500 1857.6537 10387.8735 6912.7436 77.7794 -68209.8396 -616.6485 0.0000 0.0000 21826.8798 -27763.5580 308.4986 -49590.4378 -27573.4143 309.1755 447.5416 487.5605 308283.2891 57.1195 56.9071 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 371.003 -18.938 -597.725 -18.938 67.6029 65.5798 -597.725 65.5798 687.544 GPRESSURE: 65000 403.816 177.807 -465.743 23.2301 213.659 46.3208 -331.028 -244.329 511.73 PRESSAVG: 65000 77.75 11.314 -2.91042 11.314 161.575 -5.3436 -2.91042 -5.3436 13.7157 GPRESSAVG: 65000 77.2033 10.2279 -3.26852 11.1318 161.044 -8.01563 -1.79425 -3.11067 11.9029 TIMING: 65000 CPU: 552.269, 0.00852173/step Wall: 552.269, 0.00852173/step, 0.0828501 hours remaining, 3778.429688 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 1852.8416 10366.8037 6902.3714 89.9361 -68112.9424 -404.8152 0.0000 0.0000 21979.3229 -27326.4819 310.6533 -49305.8048 -27078.9504 308.9540 375.3834 376.4017 310023.8045 84.3468 83.3835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 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 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -591.839 -360.972 153.492 -360.972 -355.341 -243.356 153.492 -243.356 -1043.93 GPRESSURE: 65500 -437.198 -192.098 275.805 -430.824 -356.485 -212.048 176.941 -170.515 -1101.99 PRESSAVG: 65500 63.4396 -38.2496 55.5985 -38.2496 8.3494 47.7774 55.5985 47.7774 25.7299 GPRESSAVG: 65500 62.8931 -36.8856 54.7463 -38.8405 6.33985 46.4709 56.5675 47.2067 26.9203 TIMING: 65500 CPU: 556.525, 0.00851218/step Wall: 556.525, 0.00851218/step, 0.081575 hours remaining, 3778.429688 MB of memory in use. ENERGY: 65500 1892.8549 10340.5430 6874.7624 99.9753 -67626.7522 -874.2045 0.0000 0.0000 22067.4095 -27225.4116 311.8983 -49292.8211 -26965.6733 310.0509 -663.7022 -631.8924 311254.0208 32.5063 32.0511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 559.992 LDB: ============== END OF LOAD BALANCING =============== 559.992 LDB: =============== DONE WITH MIGRATION ================ 559.993 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 560.337 LDB: Largest compute 139 load 0.039460 is 13.2% of average load 0.297904 LDB: Average compute 0.010243 is 3.4% of average load 0.297904 LDB: TIME 560.34 LOAD: AVG 0.297904 MAX 0.328565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 560.342 LOAD: AVG 0.297904 MAX 0.328565 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: TIME 560.346 LOAD: AVG 0.297904 MAX 0.314186 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 560.349 LDB: =============== DONE WITH MIGRATION ================ 560.351 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 541.877 -174.81 -289.927 -174.81 -447.077 -78.8259 -289.927 -78.8259 -419.956 GPRESSURE: 66000 549.838 -147.255 -203.228 -178.309 -426.311 -214.606 -176.15 40.4004 -371.303 PRESSAVG: 66000 -19.6847 -104.493 2.02362 -104.493 121.363 69.3503 2.02362 69.3503 15.9908 GPRESSAVG: 66000 -19.8297 -106.431 2.09809 -103.633 119.35 66.0198 1.90522 70.525 15.8438 TIMING: 66000 CPU: 560.785, 0.00851854/step Wall: 560.785, 0.00851854/step, 0.0804528 hours remaining, 3778.429688 MB of memory in use. ENERGY: 66000 1848.0253 10320.1735 6895.5490 97.3938 -67883.1357 -736.4385 0.0000 0.0000 21671.5793 -27786.8534 306.3036 -49458.4326 -27681.1199 309.5826 -108.3849 -82.5919 310240.9815 39.2230 38.4548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 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 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 63.5227 100.03 -290.307 100.03 264.046 -174.882 -290.307 -174.882 -213.996 GPRESSURE: 66500 209.135 231.206 -386.337 60.2741 267.21 39.5957 -349.908 -78.7397 -239.324 PRESSAVG: 66500 42.6182 -23.4871 -25.9235 -23.4871 1.72542 -6.87383 -25.9235 -6.87383 3.67321 GPRESSAVG: 66500 40.4393 -24.6104 -26.2068 -24.1032 1.836 -3.82384 -24.9349 -7.02 3.79884 TIMING: 66500 CPU: 565.023, 0.00847738/step Wall: 565.023, 0.00847739/step, 0.0788868 hours remaining, 3778.429688 MB of memory in use. ENERGY: 66500 1895.4833 10313.7370 6871.7899 84.4796 -68114.5487 -572.7848 0.0000 0.0000 22087.6574 -27434.1863 312.1844 -49521.8437 -27157.9161 308.5764 37.8574 79.0073 311081.5897 16.0056 15.3580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 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 439.396 253.251 -180.142 253.251 62.5677 -96.9056 -180.142 -96.9056 1234.7 GPRESSURE: 67000 443.924 228.718 -288.799 180.431 91.8921 21.0198 -186.273 -299.994 1290.67 PRESSAVG: 67000 3.93037 20.8358 25.1105 20.8358 16.1544 32.9958 25.1105 32.9958 5.96896 GPRESSAVG: 67000 4.39529 23.6613 25.392 22.0515 14.0369 34.5669 26.324 33.2939 6.17282 TIMING: 67000 CPU: 569.26, 0.00847424/step Wall: 569.26, 0.00847424/step, 0.0776805 hours remaining, 3778.429688 MB of memory in use. ENERGY: 67000 1864.0180 10330.8567 6896.9643 86.4971 -67850.7896 -583.8283 0.0000 0.0000 21815.5727 -27440.7091 308.3388 -49256.2818 -27314.1567 310.5760 578.8893 608.8290 310561.3360 8.6846 8.2017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 573.558 LDB: ============== END OF LOAD BALANCING =============== 573.559 LDB: =============== DONE WITH MIGRATION ================ 573.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 573.9 LDB: Largest compute 139 load 0.039357 is 13.2% of average load 0.298779 LDB: Average compute 0.010270 is 3.4% of average load 0.298779 LDB: TIME 573.904 LOAD: AVG 0.298779 MAX 0.327252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 573.905 LOAD: AVG 0.298779 MAX 0.327252 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: TIME 573.908 LOAD: AVG 0.298779 MAX 0.31507 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 573.91 LDB: =============== DONE WITH MIGRATION ================ 573.913 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 -639.919 -64.3471 -362.43 -64.3471 -280.379 30.2706 -362.43 30.2706 -503.053 GPRESSURE: 67500 -463.704 33.2796 -233.118 -19.1015 -344.294 -70.2828 -156.597 176.993 -544.124 PRESSAVG: 67500 61.5138 5.84811 36.1335 5.84811 101.682 74.413 36.1335 74.413 10.617 GPRESSAVG: 67500 63.0311 6.41641 37.0609 5.86711 99.8415 77.5405 36.268 75.3878 9.5759 TIMING: 67500 CPU: 573.506, 0.00849174/step Wall: 573.506, 0.00849174/step, 0.0766615 hours remaining, 3778.429688 MB of memory in use. ENERGY: 67500 1908.1540 10317.1074 6873.8975 84.6863 -67780.3791 -812.4507 0.0000 0.0000 21913.7569 -27495.2277 309.7266 -49408.9846 -27283.6323 309.5315 -474.4504 -450.7073 310180.1673 57.9376 57.4828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 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 -655.193 -279.779 382.14 -279.779 -19.5915 5.22414 382.14 5.22414 -542.198 GPRESSURE: 68000 -609.934 -377.683 502.899 -281.683 -52.7674 -6.36861 385.189 27.1277 -513.2 PRESSAVG: 68000 18.4718 -58.2556 17.2297 -58.2556 26.2549 -27.8272 17.2297 -27.8272 14.0262 GPRESSAVG: 68000 17.8517 -58.73 15.8354 -58.5327 26.6971 -29.3789 17.2144 -27.5889 14.1442 TIMING: 68000 CPU: 577.764, 0.00851613/step Wall: 577.764, 0.00851613/step, 0.075699 hours remaining, 3778.429688 MB of memory in use. ENERGY: 68000 1899.9243 10303.3125 6922.2548 87.3789 -68081.3168 -478.4532 0.0000 0.0000 22063.7226 -27283.1769 311.8461 -49346.8995 -27083.8869 310.5158 -405.6608 -391.9669 311798.2565 19.5843 19.5644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 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 REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 -111.678 -291.158 270.682 -291.158 3.33281 33.4561 270.682 33.4561 794.042 GPRESSURE: 68500 86.6417 -347.458 164.983 -249.897 14.104 153.5 332.423 107.128 729.581 PRESSAVG: 68500 15.2334 -72.6741 38.4655 -72.6741 39.0039 33.2249 38.4655 33.2249 16.9376 GPRESSAVG: 68500 16.5954 -69.8078 38.0421 -73.2552 36.9008 33.1756 39.7858 31.804 16.7182 TIMING: 68500 CPU: 582.039, 0.00855024/step Wall: 582.039, 0.00855024/step, 0.0748146 hours remaining, 3778.429688 MB of memory in use. ENERGY: 68500 1832.7626 10305.6096 6904.7478 85.9354 -68281.7358 -492.8562 0.0000 0.0000 21882.3181 -27763.2185 309.2822 -49645.5366 -27641.0459 310.1908 228.5654 276.7756 309820.0680 23.7250 23.4048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 587.197 LDB: ============== END OF LOAD BALANCING =============== 587.197 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 587.199 LDB: ============= START OF LOAD BALANCING ============== 587.537 LDB: Largest compute 3285 load 0.039788 is 13.3% of average load 0.298038 LDB: Average compute 0.010254 is 3.4% of average load 0.298038 LDB: TIME 587.54 LOAD: AVG 0.298038 MAX 0.331077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 587.542 LOAD: AVG 0.298038 MAX 0.331077 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: TIME 587.546 LOAD: AVG 0.298038 MAX 0.314194 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 587.549 LDB: =============== DONE WITH MIGRATION ================ 587.552 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 -54.352 -277.566 -37.3221 -277.566 458.468 274.072 -37.3221 274.072 -219.387 GPRESSURE: 69000 -27.3559 -217.193 -156.051 -420.739 445.172 166.894 75.1932 456.102 -154.895 PRESSAVG: 69000 37.2712 -101.11 -3.04593 -101.11 77.3416 28.465 -3.04593 28.465 16.4329 GPRESSAVG: 69000 40.1989 -100.863 -4.14553 -99.9948 77.3253 29.2856 -2.02106 29.8183 14.6814 TIMING: 69000 CPU: 586.304, 0.00852968/step Wall: 586.304, 0.00852968/step, 0.07345 hours remaining, 3778.429688 MB of memory in use. ENERGY: 69000 1847.3782 10320.4796 6963.8996 87.6357 -67958.4521 -740.5596 0.0000 0.0000 22026.2554 -27453.3633 311.3166 -49479.6188 -27204.7553 308.2457 61.5764 87.6403 309558.7030 43.6819 44.0686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 389.783 182.32 -398.28 182.32 192.896 -134.003 -398.28 -134.003 -202.239 GPRESSURE: 69500 393.675 230.984 -431.655 27.9604 217.553 -180.84 -369.646 -78.9117 -179.382 PRESSAVG: 69500 109.346 -29.78 -9.67445 -29.78 90.5867 45.0915 -9.67445 45.0915 11.0387 GPRESSAVG: 69500 108.833 -31.2025 -10.4264 -29.6472 91.597 46.9688 -11.6221 43.4343 9.40892 TIMING: 69500 CPU: 590.531, 0.00845331/step Wall: 590.531, 0.00845331/step, 0.0716183 hours remaining, 3778.429688 MB of memory in use. ENERGY: 69500 1929.2405 10321.0112 6921.4001 91.1622 -68021.1525 -640.4642 0.0000 0.0000 21911.6859 -27487.1169 309.6973 -49398.8028 -27282.0935 309.3579 126.8132 143.9488 308610.5552 70.3237 69.9462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 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 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 -600.281 -245.902 628.396 -245.902 326.787 169.07 628.396 169.07 190.237 GPRESSURE: 70000 -393.768 -165.395 581.799 -87.4392 211.718 142.255 520.542 -278.31 159.376 PRESSAVG: 70000 116.004 -31.5615 8.01208 -31.5615 17.7972 -61.4766 8.01208 -61.4766 -5.41407 GPRESSAVG: 70000 116.965 -30.6759 9.71318 -34.4678 18.4111 -61.7691 6.71227 -60.6869 -2.91589 TIMING: 70000 CPU: 594.805, 0.00854735/step Wall: 594.805, 0.00854735/step, 0.0712279 hours remaining, 3778.429688 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 1907.1096 10357.3845 6887.8554 82.1585 -68019.6562 -668.0424 0.0000 0.0000 21842.8970 -27610.2937 308.7250 -49453.1907 -27367.5281 308.1568 -27.7522 -7.5579 308556.0652 42.7957 44.1536 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 -104.612 324.254 -104.011 324.254 -560.425 -48.7738 -104.011 -48.7738 -227.686 GPRESSURE: 70500 -74.362 443.281 44.7603 319.959 -451.155 -108.421 -31.0948 49.8306 -262.974 PRESSAVG: 70500 71.4138 28.1667 -16.8157 28.1667 79.4648 -13.973 -16.8157 -13.973 -2.64028 GPRESSAVG: 70500 69.8546 27.7467 -15.3755 26.0015 79.971 -16.7971 -16.0345 -13.0754 -2.47378 TIMING: 70500 CPU: 599.026, 0.0084437/step Wall: 599.026, 0.0084437/step, 0.0691915 hours remaining, 3778.429688 MB of memory in use. ENERGY: 70500 1865.6367 10462.0950 6889.6346 69.7471 -68054.5097 -633.5953 0.0000 0.0000 21959.6813 -27441.3103 310.3756 -49400.9917 -27259.8672 309.8978 -297.5742 -262.8303 310306.1323 49.4128 49.1173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 600.796 LDB: ============== END OF LOAD BALANCING =============== 600.796 LDB: =============== DONE WITH MIGRATION ================ 600.797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 601.134 LDB: Largest compute 128 load 0.040168 is 13.5% of average load 0.296837 LDB: Average compute 0.010209 is 3.4% of average load 0.296837 LDB: TIME 601.137 LOAD: AVG 0.296837 MAX 0.327187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 601.139 LOAD: AVG 0.296837 MAX 0.327187 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: TIME 601.143 LOAD: AVG 0.296837 MAX 0.312955 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 601.145 LDB: =============== DONE WITH MIGRATION ================ 601.148 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 95.1391 -124.255 -159.08 -124.255 321.656 -197.987 -159.08 -197.987 298.216 GPRESSURE: 71000 165.072 -8.74288 -205.917 -157.032 353.642 -15.2285 -230.117 -273.083 244.92 PRESSAVG: 71000 27.8126 -1.91995 -1.25184 -1.91995 138.298 4.94816 -1.25184 4.94816 -2.5215 GPRESSAVG: 71000 27.8064 0.575892 -0.142138 -1.94494 138.484 3.75019 -1.32714 4.93505 -3.03122 TIMING: 71000 CPU: 603.271, 0.00849003/step Wall: 603.271, 0.00849003/step, 0.0683919 hours remaining, 3778.429688 MB of memory in use. ENERGY: 71000 1840.4906 10378.0113 6905.3129 71.7778 -68016.9461 -708.6720 0.0000 0.0000 22020.2475 -27509.7780 311.2317 -49530.0254 -27285.9018 309.9993 238.3371 254.5447 309228.9432 54.5297 54.4196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 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 REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -83.6757 -182.098 -84.767 -182.098 -644.886 106.832 -84.767 106.832 -919.007 GPRESSURE: 71500 -149.584 -50.3298 77.8672 -73.1655 -340.717 113.622 61.2014 149.421 -1154.84 PRESSAVG: 71500 94.9813 24.4792 -47.6686 24.4792 104.217 22.6442 -47.6686 22.6442 18.1884 GPRESSAVG: 71500 94.0332 25.156 -47.7975 25.2164 103.956 22.2976 -47.07 23.0739 17.2337 TIMING: 71500 CPU: 607.518, 0.00849414/step Wall: 607.518, 0.00849414/step, 0.0672453 hours remaining, 3778.429688 MB of memory in use. ENERGY: 71500 1862.4133 10263.5512 6893.4678 81.9708 -67801.5871 -799.4879 0.0000 0.0000 21903.3894 -27596.2826 309.5800 -49499.6720 -27354.0677 309.9314 -549.1897 -548.3805 310390.3221 72.4621 71.7411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 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 566.398 -78.578 -308.197 -78.578 -243.991 -191.414 -308.197 -191.414 100.648 GPRESSURE: 72000 483.585 -158.87 -270.983 -96.6924 -215.094 -293.355 -243.472 -99.2508 145.201 PRESSAVG: 72000 83.8707 -46.8007 16.4494 -46.8007 87.5292 -2.80648 16.4494 -2.80648 5.8284 GPRESSAVG: 72000 83.0626 -47.663 14.7893 -45.8071 85.9799 -4.29803 15.0117 -1.45512 5.97547 TIMING: 72000 CPU: 611.781, 0.00852477/step Wall: 611.781, 0.00852477/step, 0.0663037 hours remaining, 3778.429688 MB of memory in use. ENERGY: 72000 1906.4071 10336.0167 6911.8657 96.8892 -67894.2523 -628.8614 0.0000 0.0000 21649.6390 -27622.2960 305.9935 -49271.9349 -27589.3375 309.2402 141.0182 137.8971 310563.7656 59.0761 58.3393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 614.396 LDB: ============== END OF LOAD BALANCING =============== 614.397 LDB: =============== DONE WITH MIGRATION ================ 614.398 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 614.738 LDB: Largest compute 136 load 0.039757 is 13.3% of average load 0.297995 LDB: Average compute 0.010227 is 3.4% of average load 0.297995 LDB: TIME 614.741 LOAD: AVG 0.297995 MAX 0.3248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 614.744 LOAD: AVG 0.297995 MAX 0.3248 PROXIES: TOTAL 1114 MAXPE 14 MAXPATCH 17 RefineTorusLB MEM: 3778.43 MB LDB: TIME 614.748 LOAD: AVG 0.297995 MAX 0.314202 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 614.75 LDB: =============== DONE WITH MIGRATION ================ 614.752 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 -394.7 -40.1599 -132.113 -40.1599 209.734 -293.419 -132.113 -293.419 476.862 GPRESSURE: 72500 -368.957 21.9542 -308.135 -58.6197 115.538 -262.276 -27.5523 -281.742 604.751 PRESSAVG: 72500 -3.17209 6.47308 -43.8246 6.47308 -6.41111 53.8691 -43.8246 53.8691 0.491475 GPRESSAVG: 72500 -3.23028 6.49263 -42.8287 5.61938 -6.8967 56.6508 -42.7666 51.913 0.0990839 TIMING: 72500 CPU: 616.006, 0.00845115/step Wall: 616.006, 0.00845115/step, 0.0645574 hours remaining, 3778.429688 MB of memory in use. ENERGY: 72500 1830.7953 10499.9729 6872.9466 94.7116 -68004.8814 -709.6324 0.0000 0.0000 21824.6882 -27591.3993 308.4677 -49416.0874 -27427.0430 309.5727 97.2986 117.1107 310354.5759 -3.0306 -3.3426 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 -236.858 -481.368 -471.526 -481.368 30.5917 -73.7231 -471.526 -73.7231 -115.902 GPRESSURE: 73000 -177.458 -373.405 -352.026 -326.525 -24.3253 -168.8 -459.796 144.098 -91.1585 PRESSAVG: 73000 -38.4162 36.2573 -6.59643 36.2573 -54.3795 24.1896 -6.59643 24.1896 -10.7111 GPRESSAVG: 73000 -39.8795 34.6799 -4.70443 36.8794 -54.291 21.2243 -9.2445 24.9591 -9.79467 TIMING: 73000 CPU: 620.232, 0.008452/step Wall: 620.232, 0.008452/step, 0.06339 hours remaining, 3778.429688 MB of memory in use. ENERGY: 73000 1848.6300 10271.2922 6991.2083 85.8097 -67878.8307 -672.7363 0.0000 0.0000 21950.7687 -27403.8580 310.2497 -49354.6266 -27270.6713 309.8289 -107.3897 -97.6472 311298.6802 -34.5023 -34.6551 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 116.502 -410.183 -128.639 -410.183 -61.615 -227.107 -128.639 -227.107 175.12 GPRESSURE: 73500 -42.8568 -302.105 -32.0893 -275.669 104.576 -188.301 -214.886 -371.258 208.444 PRESSAVG: 73500 -122.981 -16.1509 -29.454 -16.1509 72.0703 1.80148 -29.454 1.80148 3.51174 GPRESSAVG: 73500 -124.044 -15.0505 -29.6852 -18.4868 69.9119 1.7525 -29.1582 2.14633 3.36339 TIMING: 73500 CPU: 624.461, 0.0084575/step Wall: 624.461, 0.0084575/step, 0.0622566 hours remaining, 3778.429688 MB of memory in use. ENERGY: 73500 1846.8298 10400.9875 6937.4124 96.2641 -67902.7655 -682.1819 0.0000 0.0000 21795.9037 -27507.5498 308.0608 -49303.4534 -27437.8325 309.7216 76.6688 90.0545 310554.9675 -15.7996 -16.9230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 627.899 LDB: ============== END OF LOAD BALANCING =============== 627.899 LDB: =============== DONE WITH MIGRATION ================ 627.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 628.235 LDB: Largest compute 103 load 0.039368 is 13.3% of average load 0.296902 LDB: Average compute 0.010203 is 3.4% of average load 0.296902 LDB: TIME 628.238 LOAD: AVG 0.296902 MAX 0.320951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 628.241 LOAD: AVG 0.296902 MAX 0.320951 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: TIME 628.244 LOAD: AVG 0.296902 MAX 0.313095 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 628.246 LDB: =============== DONE WITH MIGRATION ================ 628.248 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 -227.312 -186.293 -219.496 -186.293 276.763 109.399 -219.496 109.399 289.399 GPRESSURE: 74000 -314.16 -70.7671 -192.45 -295.879 264.246 112.215 -319.343 56.4169 457.632 PRESSAVG: 74000 -62.3568 -20.4996 17.271 -20.4996 60.8671 60.421 17.271 60.421 -1.35212 GPRESSAVG: 74000 -62.9162 -21.5394 13.7499 -19.5886 63.324 61.7621 16.24 63.2006 -1.96605 TIMING: 74000 CPU: 628.668, 0.00841317/step Wall: 628.668, 0.00841317/step, 0.0607618 hours remaining, 3778.429688 MB of memory in use. ENERGY: 74000 1881.8104 10357.7290 6948.0721 81.3761 -68034.0624 -715.6522 0.0000 0.0000 21882.7821 -27597.9449 309.2888 -49480.7270 -27452.0459 309.7263 112.9499 135.9057 310827.0576 -0.9473 -0.5194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 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 REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 389.839 -28.9839 282.682 -28.9839 36.0129 114.431 282.682 114.431 125.389 GPRESSURE: 74500 316.577 -44.6937 274.867 137.457 208.731 77.2295 91.1975 178.308 84.3388 PRESSAVG: 74500 -22.476 -38.1306 -72.0965 -38.1306 1.92206 -0.609678 -72.0965 -0.609678 7.42044 GPRESSAVG: 74500 -23.0689 -35.2259 -69.7532 -37.9008 1.84446 -0.137731 -72.6144 -0.0679023 6.27682 TIMING: 74500 CPU: 632.885, 0.00843503/step Wall: 632.885, 0.00843503/step, 0.0597481 hours remaining, 3778.429688 MB of memory in use. ENERGY: 74500 1876.1633 10283.9855 6927.4535 88.4590 -67905.9151 -570.9673 0.0000 0.0000 21853.7714 -27447.0497 308.8787 -49300.8211 -27329.1948 309.7237 183.7468 203.2154 311448.3634 -4.3778 -4.9825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 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 -578.859 25.639 -206.116 25.639 258.513 -179.595 -206.116 -179.595 -150.415 GPRESSURE: 75000 -190.57 159.466 -92.8135 180.382 51.6663 -93.3857 -62.835 -66.5119 -194.681 PRESSAVG: 75000 -11.0529 -3.19249 20.6201 -3.19249 42.7534 -1.94625 20.6201 -1.94625 10.2214 GPRESSAVG: 75000 -11.4211 -3.89427 20.7394 0.361637 43.2103 -2.74465 22.2768 -1.6847 10.3047 TIMING: 75000 CPU: 637.103, 0.00843572/step Wall: 637.103, 0.00843572/step, 0.0585814 hours remaining, 3778.429688 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 1863.7996 10364.0637 6933.4495 84.6973 -67874.8744 -559.7406 0.0000 0.0000 21931.9012 -27256.7037 309.9830 -49188.6049 -27044.6195 309.5537 -156.9202 -111.1951 311626.9167 13.9740 14.0313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 641.425 LDB: ============== END OF LOAD BALANCING =============== 641.425 LDB: =============== DONE WITH MIGRATION ================ 641.426 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 641.766 LDB: Largest compute 2954 load 0.041680 is 14.0% of average load 0.297720 LDB: Average compute 0.010204 is 3.4% of average load 0.297720 LDB: TIME 641.769 LOAD: AVG 0.29772 MAX 0.320218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 641.772 LOAD: AVG 0.29772 MAX 0.320218 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: TIME 641.774 LOAD: AVG 0.29772 MAX 0.313895 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 641.777 LDB: =============== DONE WITH MIGRATION ================ 641.779 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 -3.0456 467.994 134.562 467.994 -372.499 287.962 134.562 287.962 -235.584 GPRESSURE: 75500 -101.554 403.838 194.741 368.486 -303.96 200.663 277.134 190.084 -202.795 PRESSAVG: 75500 -28.9596 40.0236 40.0673 40.0236 19.8834 15.5859 40.0673 15.5859 2.12705 GPRESSAVG: 75500 -31.5106 38.8701 39.2498 39.3117 20.2758 17.6535 42.1166 14.728 2.92687 TIMING: 75500 CPU: 641.368, 0.00852996/step Wall: 641.368, 0.00852996/step, 0.0580511 hours remaining, 3778.429688 MB of memory in use. ENERGY: 75500 1897.6115 10275.0188 6904.8630 86.5110 -67804.7391 -617.3354 0.0000 0.0000 21870.6250 -27387.4453 309.1169 -49258.0702 -27251.7370 311.2331 -203.7095 -202.7698 311078.1559 -2.3164 -2.7693 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 -238.056 -195.166 195.999 -195.166 -220.739 -243.184 195.999 -243.184 591.09 GPRESSURE: 76000 -146.76 -261.707 189.301 -52.3438 -303.305 -364.566 178.278 -35.8021 590.859 PRESSAVG: 76000 -82.1962 14.9962 -7.39104 14.9962 11.3309 -10.8269 -7.39104 -10.8269 -9.22081 GPRESSAVG: 76000 -80.6522 12.8315 -7.18561 16.8403 13.3406 -10.2533 -9.18464 -7.89106 -9.0003 TIMING: 76000 CPU: 645.577, 0.00841729/step Wall: 645.577, 0.00841729/step, 0.0561152 hours remaining, 3778.429688 MB of memory in use. ENERGY: 76000 1826.1307 10369.9846 6939.8525 93.3321 -68044.5434 -515.1957 0.0000 0.0000 21817.0696 -27513.3696 308.3600 -49330.4391 -27473.1093 310.8553 44.0983 46.9314 311430.9835 -26.6954 -25.4373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 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 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 -907.215 200.076 -341.633 200.076 -146.518 77.7045 -341.633 77.7045 -336.253 GPRESSURE: 76500 -813.824 -4.95299 -358.937 59.4808 8.9113 170.245 -498.709 41.4649 -473.502 PRESSAVG: 76500 9.39933 67.8401 -35.73 67.8401 30.9753 35.0117 -35.73 35.0117 12.2175 GPRESSAVG: 76500 9.92718 68.7634 -35.79 67.2664 33.5136 37.6073 -36.783 32.459 11.861 TIMING: 76500 CPU: 649.797, 0.00843969/step Wall: 649.797, 0.00843969/step, 0.0550924 hours remaining, 3778.429688 MB of memory in use. ENERGY: 76500 1887.8424 10221.6634 6835.4514 84.6068 -67810.6602 -557.6235 0.0000 0.0000 21938.1870 -27400.5328 310.0718 -49338.7198 -27207.6015 309.7913 -463.3289 -426.1383 312137.4061 17.5307 18.4339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 654.961 LDB: ============== END OF LOAD BALANCING =============== 654.962 LDB: =============== DONE WITH MIGRATION ================ 654.963 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 655.306 LDB: Largest compute 136 load 0.037310 is 12.6% of average load 0.296395 LDB: Average compute 0.010168 is 3.4% of average load 0.296395 LDB: TIME 655.31 LOAD: AVG 0.296395 MAX 0.330756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 655.312 LOAD: AVG 0.296395 MAX 0.330756 PROXIES: TOTAL 1113 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: TIME 655.315 LOAD: AVG 0.296395 MAX 0.312449 PROXIES: TOTAL 1112 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 655.317 LDB: =============== DONE WITH MIGRATION ================ 655.32 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 -758.474 -153.556 49.5865 -153.556 29.8989 187.405 49.5865 187.405 -273.32 GPRESSURE: 77000 -696.631 -206.918 -41.1849 80.1984 20.9517 51.6723 23.7774 278.536 -223.201 PRESSAVG: 77000 -77.0258 26.1024 18.863 26.1024 -6.28028 2.12741 18.863 2.12741 -7.55576 GPRESSAVG: 77000 -76.2415 28.9439 17.556 25.5108 -7.33347 1.22311 19.0445 3.32011 -7.96514 TIMING: 77000 CPU: 654.068, 0.00854375/step Wall: 654.068, 0.00854375/step, 0.0545851 hours remaining, 3778.429688 MB of memory in use. ENERGY: 77000 1898.7167 10281.7869 6923.7223 72.5852 -67933.6090 -685.5830 0.0000 0.0000 21978.8743 -27463.5066 310.6469 -49442.3809 -27224.7307 308.6125 -333.9651 -299.6267 310662.2321 -30.2873 -30.5134 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 -375.108 241.939 643.557 241.939 -360.552 357.465 643.557 357.465 198.058 GPRESSURE: 77500 -402.87 127.67 644.15 459.323 -332.047 285.108 726.474 445.77 201.01 PRESSAVG: 77500 34.4968 49.6027 64.8695 49.6027 114.436 46.0134 64.8695 46.0134 -2.59758 GPRESSAVG: 77500 33.8074 49.2289 63.4425 50.3284 114.049 45.2498 63.7154 47.223 -3.25302 TIMING: 77500 CPU: 658.257, 0.00837707/step Wall: 658.257, 0.00837707/step, 0.0523567 hours remaining, 3778.429688 MB of memory in use. ENERGY: 77500 1910.0929 10347.6704 6853.9710 82.2462 -67848.3405 -668.1945 0.0000 0.0000 21803.0386 -27519.5159 308.1617 -49322.5545 -27478.5142 311.0566 -179.2008 -177.9691 310228.9518 48.7784 48.2010 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 234.291 119.083 -272.24 119.083 269.83 516.457 -272.24 516.457 240.816 GPRESSURE: 78000 160.261 128.585 -244.532 250.427 300.341 598.492 -349.918 379.579 288.685 PRESSAVG: 78000 7.75267 32.8426 66.0607 32.8426 95.6873 22.6049 66.0607 22.6049 1.24776 GPRESSAVG: 78000 5.34858 31.0014 65.6811 30.3062 95.3011 24.4519 68.7549 21.5211 0.629534 TIMING: 78000 CPU: 662.471, 0.00842839/step Wall: 662.471, 0.00842839/step, 0.0515068 hours remaining, 3778.429688 MB of memory in use. ENERGY: 78000 1878.9869 10256.9890 6901.5648 96.6420 -67838.0905 -708.7595 0.0000 0.0000 21888.6010 -27524.0664 309.3710 -49412.6674 -27344.2873 309.3474 248.3124 249.7622 310271.0444 34.8959 33.7597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 665.165 37.091 62.4355 37.091 303.128 112.647 62.4355 112.647 -370.174 GPRESSURE: 78500 621.437 111.265 -57.1629 159.157 363.293 155.374 -115.105 -13.6037 -413.327 PRESSAVG: 78500 84.0223 36.7414 23.7256 36.7414 143.53 47.8766 23.7256 47.8766 9.14618 GPRESSAVG: 78500 85.0255 36.0642 22.4533 38.9868 141.775 48.6071 24.4485 47.1968 7.30036 TIMING: 78500 CPU: 666.69, 0.00843803/step Wall: 666.69, 0.00843803/step, 0.0503938 hours remaining, 3778.429688 MB of memory in use. ENERGY: 78500 1860.7852 10276.7704 6889.9036 85.5518 -68199.2776 -465.5990 0.0000 0.0000 21861.5783 -27690.2874 308.9891 -49551.8657 -27563.7438 309.2303 199.3732 190.4678 309822.6825 78.8995 78.0335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 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 LDB: ============= START OF LOAD BALANCING ============== 668.468 LDB: ============== END OF LOAD BALANCING =============== 668.468 LDB: =============== DONE WITH MIGRATION ================ 668.469 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 668.807 LDB: Largest compute 930 load 0.039776 is 13.3% of average load 0.298205 LDB: Average compute 0.010237 is 3.4% of average load 0.298205 LDB: TIME 668.81 LOAD: AVG 0.298205 MAX 0.32763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 668.812 LOAD: AVG 0.298205 MAX 0.32763 PROXIES: TOTAL 1112 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: TIME 668.817 LOAD: AVG 0.298205 MAX 0.314467 PROXIES: TOTAL 1111 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 668.819 LDB: =============== DONE WITH MIGRATION ================ 668.821 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 -343.417 -332.674 179.57 -332.674 575.33 -258.183 179.57 -258.183 657.827 GPRESSURE: 79000 -243.936 -337.955 256.875 -387.292 450.294 -263.874 143.364 -363.007 849.143 PRESSAVG: 79000 -8.03779 -12.9249 69.6411 -12.9249 23.4379 -34.775 69.6411 -34.775 -0.0055137 GPRESSAVG: 79000 -3.90013 -12.3327 68.9421 -14.7903 21.0558 -36.364 67.2772 -35.2484 0.372118 TIMING: 79000 CPU: 670.936, 0.00849154/step Wall: 670.936, 0.00849154/step, 0.049534 hours remaining, 3778.429688 MB of memory in use. ENERGY: 79000 1795.9175 10328.2639 6869.3946 85.1762 -68030.4430 -538.3708 0.0000 0.0000 21773.3557 -27716.7059 307.7421 -49490.0617 -27534.7408 308.1460 296.5798 351.8335 308819.8041 5.1315 5.8426 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 325.187 139.645 149.82 139.645 -175.355 -46.2953 149.82 -46.2953 -125.574 GPRESSURE: 79500 271.619 131.601 79.0531 246.837 -101.019 9.59303 301.776 -6.44491 -97.8841 PRESSAVG: 79500 128.786 -31.8971 -8.63811 -31.8971 -19.6189 -67.3062 -8.63811 -67.3062 7.33252 GPRESSAVG: 79500 126.86 -35.2678 -6.98766 -31.2854 -18.4311 -66.5653 -10.8429 -67.7409 5.95563 TIMING: 79500 CPU: 675.173, 0.00847348/step Wall: 675.173, 0.00847348/step, 0.0482518 hours remaining, 3778.429688 MB of memory in use. ENERGY: 79500 1887.1280 10365.7439 6846.3102 71.3321 -68129.6005 -559.1445 0.0000 0.0000 21850.3671 -27667.8636 308.8306 -49518.2307 -27468.4468 308.3534 8.0859 24.2387 309670.2526 38.8331 38.1281 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 -92.7302 -98.3486 231.804 -98.3486 -31.1033 -55.5848 231.804 -55.5848 -328.1 GPRESSURE: 80000 177.161 74.8492 376.073 38.653 -208.613 -90.3186 -141.671 120.416 -336.656 PRESSAVG: 80000 -54.0863 2.28557 53.5822 2.28557 23.1208 -0.326863 53.5822 -0.326863 -1.19897 GPRESSAVG: 80000 -55.9657 0.223016 55.856 4.02443 22.2408 -1.26842 51.0526 0.895399 -1.66584 TIMING: 80000 CPU: 679.437, 0.00852892/step Wall: 679.437, 0.00852892/step, 0.0473829 hours remaining, 3778.429688 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 1902.3783 10341.3540 6872.9051 94.0898 -67951.6772 -688.6313 0.0000 0.0000 21791.8607 -27637.7205 308.0037 -49429.5812 -27475.2682 309.3582 -150.6444 -122.7023 309356.5088 -10.7215 -11.7969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 682.057 LDB: ============== END OF LOAD BALANCING =============== 682.057 LDB: =============== DONE WITH MIGRATION ================ 682.058 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 682.403 LDB: Largest compute 142 load 0.040034 is 13.4% of average load 0.298112 LDB: Average compute 0.010228 is 3.4% of average load 0.298112 LDB: TIME 682.405 LOAD: AVG 0.298112 MAX 0.333206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 682.408 LOAD: AVG 0.298112 MAX 0.333206 PROXIES: TOTAL 1111 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: TIME 682.412 LOAD: AVG 0.298112 MAX 0.314424 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 682.414 LDB: =============== DONE WITH MIGRATION ================ 682.416 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 -222.074 135.578 5.32613 135.578 396.597 120.81 5.32613 120.81 -365.897 GPRESSURE: 80500 -87.9745 141.957 207.689 177.989 336.104 25.2258 -48.4857 117.202 -299.083 PRESSAVG: 80500 46.4972 -39.6368 -24.1087 -39.6368 0.155887 -28.1408 -24.1087 -28.1408 8.3428 GPRESSAVG: 80500 44.3636 -40.5818 -23.9767 -40.0409 -2.19701 -28.9588 -21.8855 -28.9925 8.69158 TIMING: 80500 CPU: 683.689, 0.00850274/step Wall: 683.689, 0.00850274/step, 0.0460565 hours remaining, 3778.429688 MB of memory in use. ENERGY: 80500 1907.4819 10346.6535 6925.3809 96.5642 -67769.3155 -720.7431 0.0000 0.0000 22337.5771 -26876.4010 315.7168 -49213.9781 -26477.9960 309.6252 -63.7914 -16.9843 310067.6542 18.3320 16.9527 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 -275.273 53.5317 -98.4857 53.5317 412.524 12.703 -98.4857 12.703 -68.9079 GPRESSURE: 81000 -270.101 -17.0479 13.7195 -11.9249 414.395 -15.8612 -98.0738 208.932 -89.8868 PRESSAVG: 81000 -20.745 40.3341 40.3555 40.3341 86.1446 0.905482 40.3555 0.905482 -9.17822 GPRESSAVG: 81000 -21.7186 41.4472 43.5022 41.3751 86.0486 -0.375227 40.9756 0.920066 -9.31423 TIMING: 81000 CPU: 687.905, 0.00843216/step Wall: 687.905, 0.00843216/step, 0.0445031 hours remaining, 3778.429688 MB of memory in use. ENERGY: 81000 1883.7201 10266.3925 6868.1033 89.2045 -67801.5602 -626.8887 0.0000 0.0000 22039.0260 -27282.0026 311.4971 -49321.0286 -27171.6009 311.7750 22.7811 18.1359 310322.6158 18.7405 18.3386 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 -109.642 -226.538 -184.901 -226.538 273.116 141.59 -184.901 141.59 843.36 GPRESSURE: 81500 108.978 -92.6875 -134.091 -83.054 214.369 194.433 -124.879 5.34924 749.297 PRESSAVG: 81500 109.424 12.9566 35.4645 12.9566 36.0643 40.3279 35.4645 40.3279 -5.54638 GPRESSAVG: 81500 107.539 11.9674 34.7732 13.6845 38.3186 39.7325 37.5104 41.453 -4.09818 TIMING: 81500 CPU: 692.109, 0.00840835/step Wall: 692.109, 0.00840835/step, 0.0432096 hours remaining, 3778.429688 MB of memory in use. ENERGY: 81500 1804.3455 10370.1411 6893.5834 67.4345 -67975.9136 -704.3682 0.0000 0.0000 22138.4360 -27406.3413 312.9021 -49544.7773 -27083.7781 310.1931 335.6114 357.5480 309385.4432 46.6473 47.2530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 695.549 LDB: ============== END OF LOAD BALANCING =============== 695.549 LDB: =============== DONE WITH MIGRATION ================ 695.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 695.888 LDB: Largest compute 2959 load 0.039230 is 13.1% of average load 0.298895 LDB: Average compute 0.010251 is 3.4% of average load 0.298895 LDB: TIME 695.89 LOAD: AVG 0.298895 MAX 0.320495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 695.893 LOAD: AVG 0.298895 MAX 0.320495 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: TIME 695.894 LOAD: AVG 0.298895 MAX 0.315267 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 695.897 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 695.899 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 397.044 120.762 -202.944 120.762 -201.14 71.0977 -202.944 71.0977 -307.405 GPRESSURE: 82000 567.347 -198.807 -103.959 111.986 -236.519 150.304 -379.406 280.661 -275.064 PRESSAVG: 82000 118.108 0.117176 -8.64848 0.117176 98.7844 12.1708 -8.64848 12.1708 -1.66514 GPRESSAVG: 82000 117.439 -0.0296287 -9.49624 0.158079 101.114 11.8753 -9.53808 14.6359 -1.31554 TIMING: 82000 CPU: 696.327, 0.00843553/step Wall: 696.327, 0.00843553/step, 0.0421777 hours remaining, 3778.429688 MB of memory in use. ENERGY: 82000 1846.7033 10230.0977 6932.8157 81.1468 -67859.4789 -821.1084 0.0000 0.0000 22080.7866 -27509.0373 312.0873 -49589.8239 -27302.0213 309.4531 -37.1670 18.5880 309462.7488 71.7424 72.4126 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 241.709 9.78007 53.7808 9.78007 190.092 -47.2783 53.7808 -47.2783 872.043 GPRESSURE: 82500 329.806 -7.12397 115.417 61.1115 412.972 125.536 89.2594 -188.17 786.389 PRESSAVG: 82500 119.091 -47.0989 -24.3121 -47.0989 109.773 28.1608 -24.3121 28.1608 14.7239 GPRESSAVG: 82500 118.921 -46.4098 -25.3399 -48.2664 109.822 31.2694 -25.0736 29.3697 18.2445 TIMING: 82500 CPU: 700.544, 0.00843563/step Wall: 700.544, 0.00843563/step, 0.0410065 hours remaining, 3778.429688 MB of memory in use. ENERGY: 82500 1856.9970 10239.5880 6872.0551 91.4062 -67773.7824 -641.0991 0.0000 0.0000 22192.6774 -27162.1578 313.6688 -49354.8352 -26806.2398 309.8613 434.6145 509.7220 309724.0741 81.1958 82.3292 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 209.087 -14.0869 -149.46 -14.0869 -461.416 -278.605 -149.46 -278.605 -1250.27 GPRESSURE: 83000 72.127 -131.796 -55.6221 -147.466 -330.76 -343.93 -21.4409 -428.094 -1246.56 PRESSAVG: 83000 103.795 9.81876 -11.7185 9.81876 74.622 45.8505 -11.7185 45.8505 14.8939 GPRESSAVG: 83000 103.633 9.86666 -11.092 10.9074 78.0095 49.1873 -11.021 44.1723 13.9279 TIMING: 83000 CPU: 704.751, 0.00841361/step Wall: 704.751, 0.00841361/step, 0.0397309 hours remaining, 3778.429688 MB of memory in use. ENERGY: 83000 1892.4732 10367.5749 6888.8523 83.9429 -67840.4006 -851.9926 0.0000 0.0000 21900.8765 -27558.6734 309.5445 -49459.5499 -27502.1198 311.3108 -500.8673 -501.7297 310951.5762 64.4369 65.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 709.035 LDB: ============== END OF LOAD BALANCING =============== 709.035 LDB: =============== DONE WITH MIGRATION ================ 709.036 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 709.375 LDB: Largest compute 2954 load 0.040930 is 13.8% of average load 0.297658 LDB: Average compute 0.010218 is 3.4% of average load 0.297658 LDB: TIME 709.377 LOAD: AVG 0.297658 MAX 0.327657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 709.38 LOAD: AVG 0.297658 MAX 0.327657 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: TIME 709.382 LOAD: AVG 0.297658 MAX 0.313925 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 709.385 LDB: =============== DONE WITH MIGRATION ================ 709.386 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 324.66 308.673 34.2905 308.673 -5.89235 -72.4657 34.2905 -72.4657 -10.0571 GPRESSURE: 83500 412.102 318.104 -14.309 152.413 -76.4875 -120.623 -100.854 99.0584 15.8174 PRESSAVG: 83500 -6.40238 24.9597 17.8944 24.9597 46.0724 23.2714 17.8944 23.2714 15.4426 GPRESSAVG: 83500 -8.0998 26.8331 18.5057 23.6727 45.3843 23.4165 16.565 20.9236 15.6723 TIMING: 83500 CPU: 708.973, 0.00844356/step Wall: 708.973, 0.00844356/step, 0.0386997 hours remaining, 3778.429688 MB of memory in use. ENERGY: 83500 1891.1672 10391.7208 6894.4851 79.0518 -67850.2667 -659.4157 0.0000 0.0000 21881.8350 -27371.4224 309.2754 -49253.2574 -27224.7134 310.0696 102.9034 117.1441 310828.9582 18.3709 17.6523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 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 486.276 -58.8194 -179.006 -58.8194 -290.954 -117.876 -179.006 -117.876 -104 GPRESSURE: 84000 525.584 -137.337 -223.858 -55.1817 -248.687 -209.601 -154.066 -276.892 -88.4511 PRESSAVG: 84000 -56.4494 15.5128 -15.5139 15.5128 92.7302 4.68539 -15.5139 4.68539 -5.2266 GPRESSAVG: 84000 -56.679 14.9641 -15.9021 16.2962 94.4804 4.87743 -14.972 6.0127 -6.11474 TIMING: 84000 CPU: 713.172, 0.00839815/step Wall: 713.172, 0.00839815/step, 0.0373251 hours remaining, 3778.429688 MB of memory in use. ENERGY: 84000 1876.5468 10388.9545 6884.3447 83.6987 -67866.8058 -593.9217 0.0000 0.0000 22058.0658 -27169.1170 311.7662 -49227.1828 -26925.6166 309.9624 30.4404 62.8153 310635.4887 10.3514 10.5622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 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 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -213.711 164.775 49.7189 164.775 -144.318 -196.109 49.7189 -196.109 -489.481 GPRESSURE: 84500 -240.295 333.832 -20.7731 92.0897 -66.3154 -204.617 -95.5142 -395.659 -484.324 PRESSAVG: 84500 -15.7364 -22.2668 4.59901 -22.2668 92.3035 -11.0828 4.59901 -11.0828 4.39525 GPRESSAVG: 84500 -16.25 -21.3488 4.50566 -23.6703 92.5672 -9.93504 3.43971 -13.5223 5.45312 TIMING: 84500 CPU: 717.409, 0.00847406/step Wall: 717.409, 0.00847406/step, 0.0364855 hours remaining, 3778.429688 MB of memory in use. ENERGY: 84500 1870.0271 10334.4599 6897.1238 79.0517 -67988.2452 -677.2217 0.0000 0.0000 22067.2040 -27417.6004 311.8954 -49484.8045 -27201.6287 311.4456 -282.5035 -263.6448 310129.1597 26.9874 27.2568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 722.547 LDB: ============== END OF LOAD BALANCING =============== 722.547 LDB: =============== DONE WITH MIGRATION ================ 722.548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 722.887 LDB: Largest compute 2954 load 0.040956 is 13.8% of average load 0.296920 LDB: Average compute 0.010215 is 3.4% of average load 0.296920 LDB: TIME 722.889 LOAD: AVG 0.29692 MAX 0.320153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.43 MB LDB: TIME 722.892 LOAD: AVG 0.29692 MAX 0.320153 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: TIME 722.896 LOAD: AVG 0.29692 MAX 0.313149 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3778.43 MB LDB: ============== END OF LOAD BALANCING =============== 722.898 LDB: =============== DONE WITH MIGRATION ================ 722.9 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 -340.035 92.235 -148.727 92.235 179.675 -111.567 -148.727 -111.567 278.239 GPRESSURE: 85000 -217.156 355.859 -99.7495 6.82968 89.1602 0.321798 -263.911 9.05953 238.704 PRESSAVG: 85000 -105.681 -21.0158 2.78886 -21.0158 169.066 3.52682 2.78886 3.52682 7.29202 GPRESSAVG: 85000 -104.122 -22.247 3.41521 -20.9518 169.225 2.05718 3.73719 4.23785 6.90517 TIMING: 85000 CPU: 721.643, 0.00846699/step Wall: 721.643, 0.00846699/step, 0.0352791 hours remaining, 3778.429688 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 1898.7048 10288.0044 6903.7714 79.1801 -68042.0170 -662.1988 0.0000 0.0000 21913.0635 -27621.4915 309.7168 -49534.5550 -27433.5588 308.9871 39.2929 36.9031 309885.5621 23.5591 24.0026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 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 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 REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 493.563 8.23271 220.137 8.23271 -238.321 294.648 220.137 294.648 -241.6 GPRESSURE: 85500 506.317 -144.615 124.463 -23.5042 -202.076 239.996 162.584 212.023 -193.047 PRESSAVG: 85500 -6.75273 -70.6287 72.6382 -70.6287 80.2016 45.4313 72.6382 45.4313 3.57025 GPRESSAVG: 85500 -8.63042 -71.6695 71.3534 -71.5362 80.7521 44.4934 70.4249 45.9908 2.24584 TIMING: 85500 CPU: 725.861, 0.00843705/step Wall: 725.861, 0.00843705/step, 0.0339826 hours remaining, 3784.429688 MB of memory in use. ENERGY: 85500 1859.5833 10232.7975 6938.3040 86.0290 -68063.8779 -570.4337 0.0000 0.0000 21935.5279 -27582.0700 310.0343 -49517.5979 -27389.6261 309.7729 4.5470 37.0645 310721.0729 25.6730 24.7892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 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 -577.866 -103.461 -331.411 -103.461 -632.756 -242.493 -331.411 -242.493 -991.551 GPRESSURE: 86000 -406.537 56.2764 -326.646 -264.866 -682.002 -262.226 -272.726 -328.194 -1086.64 PRESSAVG: 86000 -66.5372 -1.71864 6.32927 -1.71864 20.1519 18.7647 6.32927 18.7647 4.21412 GPRESSAVG: 86000 -69.0737 -1.34547 7.01927 -3.53908 21.7407 19.5191 5.96783 21.3612 4.20356 TIMING: 86000 CPU: 730.087, 0.00845103/step Wall: 730.087, 0.00845103/step, 0.0328651 hours remaining, 3784.429688 MB of memory in use. ENERGY: 86000 1888.9967 10350.9169 6859.1140 86.0040 -67418.6395 -1011.3905 0.0000 0.0000 21910.3162 -27334.6823 309.6779 -49244.9985 -27190.0175 310.1982 -734.0576 -725.0589 311338.2154 -14.0571 -14.3765 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 -419.056 269.122 -299.209 269.122 510.467 402.87 -299.209 402.87 -551.529 GPRESSURE: 86500 -272.632 96.3565 -304.62 392.088 288.886 179.818 -326.528 318.065 -417.118 PRESSAVG: 86500 -23.6003 -19.1503 20.9307 -19.1503 27.3247 -25.2092 20.9307 -25.2092 -15.027 GPRESSAVG: 86500 -23.9717 -22.4359 20.9892 -15.4047 27.6159 -25.05 20.0215 -24.0497 -14.211 TIMING: 86500 CPU: 734.362, 0.00855126/step Wall: 734.362, 0.00855126/step, 0.0320672 hours remaining, 3784.429688 MB of memory in use. ENERGY: 86500 1899.9164 10364.1719 6884.8785 85.7653 -68084.4465 -677.5288 0.0000 0.0000 22220.8149 -27306.4284 314.0665 -49527.2432 -26996.0490 310.1861 -153.3725 -133.6215 309732.6919 -3.7676 -3.5223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 736.134 LDB: ============== END OF LOAD BALANCING =============== 736.134 LDB: =============== DONE WITH MIGRATION ================ 736.136 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 736.476 LDB: Largest compute 2954 load 0.039984 is 13.4% of average load 0.298722 LDB: Average compute 0.010278 is 3.4% of average load 0.298722 LDB: TIME 736.479 LOAD: AVG 0.298722 MAX 0.327843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 736.481 LOAD: AVG 0.298722 MAX 0.327843 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 736.485 LOAD: AVG 0.298722 MAX 0.314937 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 736.488 LDB: =============== DONE WITH MIGRATION ================ 736.489 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 -529.996 -148.932 -71.4656 -148.932 199.533 -512.604 -71.4656 -512.604 -691.475 GPRESSURE: 87000 -444.875 -211.087 60.1101 -279.8 96.5682 -575.997 55.8958 -313.905 -623.278 PRESSAVG: 87000 132.38 -8.22388 -13.4538 -8.22388 216.384 -0.619664 -13.4538 -0.619664 -3.54164 GPRESSAVG: 87000 132.647 -6.48921 -13.6315 -10.5547 215.429 0.443771 -14.8038 -2.0526 -4.04003 TIMING: 87000 CPU: 738.598, 0.00847167/step Wall: 738.598, 0.00847167/step, 0.0305921 hours remaining, 3784.429688 MB of memory in use. ENERGY: 87000 1872.8633 10514.8035 6840.7891 76.7382 -67880.1894 -728.0086 0.0000 0.0000 21829.8061 -27473.1979 308.5400 -49303.0039 -27347.1971 311.5481 -340.6463 -323.8617 309833.9486 115.0739 114.6788 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 -372.248 -424.857 -114.979 -424.857 -57.0353 -140.067 -114.979 -140.067 675.746 GPRESSURE: 87500 -197.257 -287.562 -27.7273 -342.893 73.2764 -185.451 -40.6799 -180.484 412.055 PRESSAVG: 87500 -23.9886 -80.9037 -30.6386 -80.9037 50.8905 -44.5391 -30.6386 -44.5391 -0.642829 GPRESSAVG: 87500 -24.6688 -81.4101 -27.7785 -80.1739 51.0652 -44.5116 -31.3421 -43.9566 -0.650441 TIMING: 87500 CPU: 742.825, 0.00845425/step Wall: 742.825, 0.00845425/step, 0.029355 hours remaining, 3784.429688 MB of memory in use. ENERGY: 87500 1911.5659 10347.9041 6854.5177 80.4268 -67941.7687 -581.5033 0.0000 0.0000 21924.4810 -27404.3765 309.8781 -49328.8575 -27241.1876 309.3564 82.1543 96.0249 310045.1065 8.7530 8.5820 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 -24.5561 -90.9262 -78.1479 -90.9262 367.179 138.909 -78.1479 138.909 -791.533 GPRESSURE: 88000 -15.7028 -40.0718 -149.419 -134.52 276.787 135.713 -53.5742 7.09116 -701.658 PRESSAVG: 88000 32.2903 -73.8657 38.6396 -73.8657 54.0173 -54.3697 38.6396 -54.3697 1.87849 GPRESSAVG: 88000 32.2316 -74.5781 38.4741 -75.8411 54.3357 -56.6657 38.6171 -56.1018 3.13888 TIMING: 88000 CPU: 747.052, 0.00845367/step Wall: 747.052, 0.00845367/step, 0.0281789 hours remaining, 3784.429688 MB of memory in use. ENERGY: 88000 1869.0606 10440.8585 6800.7481 81.3706 -67819.6121 -656.9686 0.0000 0.0000 21890.9168 -27393.6261 309.4037 -49284.5429 -27271.2025 310.4323 -149.6365 -146.8579 311196.5229 29.3953 29.9020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 749.661 LDB: ============== END OF LOAD BALANCING =============== 749.662 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 749.663 LDB: ============= START OF LOAD BALANCING ============== 749.999 LDB: Largest compute 2954 load 0.040375 is 13.6% of average load 0.297001 LDB: Average compute 0.010216 is 3.4% of average load 0.297001 LDB: TIME 750.001 LOAD: AVG 0.297001 MAX 0.324413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 750.004 LOAD: AVG 0.297001 MAX 0.324413 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 750.008 LOAD: AVG 0.297001 MAX 0.313183 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 750.01 LDB: =============== DONE WITH MIGRATION ================ 750.012 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 -50.5874 22.2326 14.086 22.2326 513.145 -300.217 14.086 -300.217 204.626 GPRESSURE: 88500 -53.7011 -5.3205 -17.9576 4.82728 491.233 -390.548 64.9804 -387.701 245.677 PRESSAVG: 88500 72.6283 -32.3462 -33.6321 -32.3462 133.307 -67.1674 -33.6321 -67.1674 -9.0964 GPRESSAVG: 88500 73.0283 -31.9645 -33.8937 -32.5689 132.86 -66.555 -35.2375 -66.1314 -10.6261 TIMING: 88500 CPU: 751.279, 0.00845451/step Wall: 751.279, 0.00845451/step, 0.0270075 hours remaining, 3784.429688 MB of memory in use. ENERGY: 88500 1870.7320 10327.8076 6888.7799 88.4286 -68027.2044 -612.1384 0.0000 0.0000 21916.7228 -27546.8720 309.7685 -49463.5947 -27476.5406 310.1194 222.3948 227.7363 309793.7772 65.6131 65.0874 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 -685.102 -163.336 10.1418 -163.336 148.637 -155.638 10.1418 -155.638 619.438 GPRESSURE: 89000 -682.744 -22.2174 -164.617 -49.3053 74.3366 -9.45927 17.995 -151.639 682 PRESSAVG: 89000 45.5198 -38.8466 64.2717 -38.8466 94.8794 1.82997 64.2717 1.82997 -0.480692 GPRESSAVG: 89000 46.1712 -40.7291 64.5719 -36.2303 94.5164 2.97176 66.7098 2.57604 -1.77039 TIMING: 89000 CPU: 755.513, 0.00846754/step Wall: 755.513, 0.00846754/step, 0.0258731 hours remaining, 3784.429688 MB of memory in use. ENERGY: 89000 1878.6504 10259.6580 6907.6904 88.7563 -67969.6886 -644.0511 0.0000 0.0000 21866.0361 -27612.9485 309.0521 -49478.9846 -27452.4992 309.5436 27.6578 24.5309 310511.6494 46.6395 46.3057 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 577.769 -133.586 -365.16 -133.586 162.955 84.7224 -365.16 84.7224 -362.333 GPRESSURE: 89500 638.379 -143.51 -363.047 -97.8598 205.689 77.8324 -214.287 119.849 -402.249 PRESSAVG: 89500 112.446 -37.2627 12.9375 -37.2627 -30.8881 -58.0189 12.9375 -58.0189 13.4206 GPRESSAVG: 89500 108.572 -35.3584 13.7261 -35.0259 -30.4099 -57.0475 13.2675 -60.656 14.5051 TIMING: 89500 CPU: 759.76, 0.00849394/step Wall: 759.76, 0.00849394/step, 0.024774 hours remaining, 3784.429688 MB of memory in use. ENERGY: 89500 1879.5472 10276.9857 6863.5683 73.5523 -67964.0519 -679.4785 0.0000 0.0000 22045.2130 -27504.6639 311.5845 -49549.8769 -27334.5509 309.6841 126.1303 147.2730 311369.9623 31.6594 30.8891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 763.205 LDB: ============== END OF LOAD BALANCING =============== 763.205 LDB: =============== DONE WITH MIGRATION ================ 763.206 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 763.543 LDB: Largest compute 142 load 0.039541 is 13.3% of average load 0.296872 LDB: Average compute 0.010185 is 3.4% of average load 0.296872 LDB: TIME 763.545 LOAD: AVG 0.296872 MAX 0.322441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 763.548 LOAD: AVG 0.296872 MAX 0.322441 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 763.552 LOAD: AVG 0.296872 MAX 0.313134 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 763.554 LDB: =============== DONE WITH MIGRATION ================ 763.556 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 140.915 381.384 50.8934 381.384 807.434 153.245 50.8934 153.245 426.815 GPRESSURE: 90000 185.862 215.279 -72.243 426.258 826.773 156.219 137.768 -141.455 417.255 PRESSAVG: 90000 39.2763 25.3832 17.8121 25.3832 -14.9905 -26.1571 17.8121 -26.1571 -10.6343 GPRESSAVG: 90000 38.8531 25.9206 16.257 28.1605 -15.6169 -27.5821 17.0007 -26.7774 -11.7019 TIMING: 90000 CPU: 763.984, 0.00844718/step Wall: 763.984, 0.00844718/step, 0.0234644 hours remaining, 3784.429688 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 1809.6470 10501.6675 6871.1902 81.8084 -67855.5156 -639.3765 0.0000 0.0000 21998.8994 -27231.6796 310.9299 -49230.5790 -26981.4819 309.4068 458.3879 476.6301 310436.6756 4.5505 3.8448 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 609.718 -3.12705 -417.329 -3.12705 529.881 -222.741 -417.329 -222.741 884.843 GPRESSURE: 90500 710.818 15.6034 -334.787 1.07869 534.651 -375.621 -209.296 -86.7044 941.624 PRESSAVG: 90500 151.711 -16.2303 -37.8221 -16.2303 67.8851 59.0709 -37.8221 59.0709 17.3489 GPRESSAVG: 90500 152.78 -18.131 -37.79 -14.8607 68.7438 57.5171 -36.1469 60.8009 15.8477 TIMING: 90500 CPU: 768.218, 0.00846888/step Wall: 768.218, 0.00846888/step, 0.0223484 hours remaining, 3784.429688 MB of memory in use. ENERGY: 90500 1862.1002 10315.3483 6847.5791 86.0709 -67955.7357 -325.5571 0.0000 0.0000 22022.9216 -27147.2726 311.2695 -49170.1942 -26939.0757 311.4999 674.8140 729.0307 310280.2931 78.9817 79.1238 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 -100.77 -196.329 -112.742 -196.329 186.85 -2.94258 -112.742 -2.94258 -27.9426 GPRESSURE: 91000 -83.8294 91.6497 -302.901 -172.741 207.146 -26.7369 -183.632 18.5747 -49.4257 PRESSAVG: 91000 68.3516 -10.3145 -42.2762 -10.3145 42.9416 45.8591 -42.2762 45.8591 1.64238 GPRESSAVG: 91000 68.402 -10.7967 -40.4308 -8.07076 45.029 44.2691 -41.482 46.7463 1.01112 TIMING: 91000 CPU: 772.428, 0.00842006/step Wall: 772.428, 0.00842006/step, 0.0210502 hours remaining, 3784.429688 MB of memory in use. ENERGY: 91000 1819.7185 10387.4794 6947.9704 79.6588 -67759.7377 -621.1549 0.0000 0.0000 21984.4769 -27161.5886 310.7261 -49146.0655 -26889.7450 311.2268 19.3791 24.6304 311073.4547 37.6452 38.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 776.71 LDB: ============== END OF LOAD BALANCING =============== 776.71 LDB: =============== DONE WITH MIGRATION ================ 776.712 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 777.048 LDB: Largest compute 2954 load 0.040315 is 13.5% of average load 0.297581 LDB: Average compute 0.010202 is 3.4% of average load 0.297581 LDB: TIME 777.052 LOAD: AVG 0.297581 MAX 0.322595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 777.053 LOAD: AVG 0.297581 MAX 0.322595 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 777.056 LOAD: AVG 0.297581 MAX 0.313878 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 777.058 LDB: =============== DONE WITH MIGRATION ================ 777.06 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 -239.623 43.2809 -58.5511 43.2809 69.3361 94.4884 -58.5511 94.4884 -19.3056 GPRESSURE: 91500 -196.78 -18.3014 76.6594 90.961 117.331 -4.76483 80.2731 97.0148 -97.4172 PRESSAVG: 91500 1.83178 -39.4671 -6.97315 -39.4671 52.0527 31.1787 -6.97315 31.1787 -18.9159 GPRESSAVG: 91500 2.28427 -39.8854 -7.40146 -41.1358 49.7306 32.3223 -6.18048 29.7118 -19.1244 TIMING: 91500 CPU: 776.647, 0.00843726/step Wall: 776.647, 0.00843726/step, 0.0199213 hours remaining, 3784.429688 MB of memory in use. ENERGY: 91500 1899.4300 10386.6835 6863.3700 74.0023 -67641.1115 -763.5887 0.0000 0.0000 22070.1877 -27111.0266 311.9375 -49181.2143 -26916.4097 311.3162 -63.1976 -58.9553 310724.4276 11.6562 10.9635 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 -102.154 -286.122 -357.482 -286.122 -225.451 246.377 -357.482 246.377 396.678 GPRESSURE: 92000 25.1002 -222.138 -160.882 -48.5678 -37.334 434.361 -409.737 149.943 169.455 PRESSAVG: 92000 -8.32779 11.1644 21.9088 11.1644 88.7599 45.558 21.9088 45.558 9.56762 GPRESSAVG: 92000 -9.16295 10.2981 20.7941 11.6871 90.3973 46.1398 22.2171 46.1512 8.58783 TIMING: 92000 CPU: 780.856, 0.0084189/step Wall: 780.856, 0.0084189/step, 0.0187087 hours remaining, 3784.429688 MB of memory in use. ENERGY: 92000 1875.3614 10423.6215 6875.9593 72.0910 -67875.3216 -538.6290 0.0000 0.0000 21887.5696 -27279.3479 309.3564 -49166.9174 -27123.5339 311.6151 23.0246 52.4072 311042.2699 29.9999 29.9407 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 -939.392 116.116 93.1098 116.116 165.861 341.364 93.1098 341.364 324.59 GPRESSURE: 92500 -869.381 102.974 -26.0907 -57.9232 211.42 239.599 172.015 233.672 336.555 PRESSAVG: 92500 -33.7095 -9.66266 -17.1562 -9.66266 -111.198 50.692 -17.1562 50.692 0.188332 GPRESSAVG: 92500 -34.9404 -8.30531 -16.4008 -10.8445 -109.872 51.5714 -19.6896 50.4485 0.249948 TIMING: 92500 CPU: 785.06, 0.00840704/step Wall: 785.06, 0.00840704/step, 0.0175147 hours remaining, 3784.429688 MB of memory in use. ENERGY: 92500 1836.1114 10362.5766 6876.1222 87.9373 -67887.9142 -695.8090 0.0000 0.0000 21874.7783 -27546.1975 309.1756 -49420.9757 -27370.9812 310.1104 -149.6472 -107.1352 313010.2567 -48.2398 -48.1876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 790.159 LDB: ============== END OF LOAD BALANCING =============== 790.159 LDB: =============== DONE WITH MIGRATION ================ 790.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 790.499 LDB: Largest compute 798 load 0.040298 is 13.6% of average load 0.297163 LDB: Average compute 0.010200 is 3.4% of average load 0.297163 LDB: TIME 790.502 LOAD: AVG 0.297163 MAX 0.323767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 790.505 LOAD: AVG 0.297163 MAX 0.323767 PROXIES: TOTAL 1110 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 790.51 LOAD: AVG 0.297163 MAX 0.313345 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 790.513 LDB: =============== DONE WITH MIGRATION ================ 790.514 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 1.47287 181.297 -123.607 181.297 437.514 445.401 -123.607 445.401 265.598 GPRESSURE: 93000 69.5208 243.694 -26.2141 241.608 453.475 461.026 -176.668 380.528 261.556 PRESSAVG: 93000 -99.1111 -7.767 -39.0072 -7.767 42.5435 58.5689 -39.0072 58.5689 -11.5854 GPRESSAVG: 93000 -98.0465 -9.11875 -39.453 -8.97412 42.6389 57.4327 -37.6687 59.9999 -13.4625 TIMING: 93000 CPU: 789.26, 0.00839999/step Wall: 789.26, 0.0084/step, 0.0163333 hours remaining, 3784.429688 MB of memory in use. ENERGY: 93000 1877.7950 10263.7554 6872.8886 79.4557 -67940.8055 -502.2579 0.0000 0.0000 22000.2741 -27348.8946 310.9494 -49349.1686 -27089.4748 308.9669 234.8614 261.5174 311319.5999 -22.7176 -22.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 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 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 -1.8045 -138.861 -177.502 -138.861 -144.573 11.9749 -177.502 11.9749 -231.641 GPRESSURE: 93500 107.308 -374.238 -318.894 8.8618 -284.264 -3.96663 -45.8859 -69.4033 -166.423 PRESSAVG: 93500 -66.0436 -29.8993 48.5531 -29.8993 -46.4065 62.9023 48.5531 62.9023 -6.112 GPRESSAVG: 93500 -65.0432 -31.183 49.9897 -29.6658 -47.2657 61.449 49.7308 63.9186 -6.988 TIMING: 93500 CPU: 793.486, 0.00845317/step Wall: 793.486, 0.00845317/step, 0.0152627 hours remaining, 3784.429688 MB of memory in use. ENERGY: 93500 1862.9606 10277.5578 6850.4147 90.5242 -67607.6472 -702.5667 0.0000 0.0000 21730.2961 -27498.4604 307.1335 -49228.7565 -27441.8783 310.9677 -126.0063 -114.4599 312038.8905 -39.5207 -39.7656 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 500.111 18.3596 -420.636 18.3596 -283.855 -221.807 -420.636 -221.807 87.0054 GPRESSURE: 94000 380.123 44.036 -290.465 42.0053 -230.925 -250.467 -279.514 -214.405 214.697 PRESSAVG: 94000 -63.3175 -90.0788 38.0249 -90.0788 -72.4804 57.8023 38.0249 57.8023 -13.2899 GPRESSAVG: 94000 -64.0166 -89.1779 39.2213 -90.7391 -72.7751 59.2756 35.8839 56.6954 -13.5105 TIMING: 94000 CPU: 797.721, 0.00846838/step Wall: 797.721, 0.00846838/step, 0.014114 hours remaining, 3784.429688 MB of memory in use. ENERGY: 94000 1811.2636 10257.7365 6851.0564 92.4105 -67493.3226 -715.0033 0.0000 0.0000 21771.6144 -27424.2446 307.7175 -49195.8590 -27365.2999 309.2215 101.0872 121.2983 312112.1103 -49.6959 -50.1007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 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 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 88.4563 -0.685888 -322.435 -0.685888 75.7134 180.985 -322.435 180.985 452.885 GPRESSURE: 94500 103.807 116.714 -255.421 -50.4298 280.905 247.861 -228.53 -12.0771 296.808 PRESSAVG: 94500 49.5198 -55.4749 -28.3912 -55.4749 24.5426 94.1599 -28.3912 94.1599 5.67447 GPRESSAVG: 94500 50.9285 -55.1871 -27.8063 -55.9341 25.7699 94.3959 -27.3017 94.2018 4.01192 TIMING: 94500 CPU: 801.984, 0.00852776/step Wall: 801.984, 0.00852776/step, 0.0130285 hours remaining, 3784.429688 MB of memory in use. ENERGY: 94500 1892.4921 10154.0914 6867.9241 88.5617 -67921.3203 -509.6016 0.0000 0.0000 21715.0679 -27712.7846 306.9183 -49427.8525 -27615.7644 309.2994 205.6849 227.1733 310023.4270 26.5790 26.9034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 803.753 LDB: ============== END OF LOAD BALANCING =============== 803.754 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 803.755 LDB: ============= START OF LOAD BALANCING ============== 804.092 LDB: Largest compute 112 load 0.043234 is 14.5% of average load 0.297919 LDB: Average compute 0.010223 is 3.4% of average load 0.297919 LDB: TIME 804.096 LOAD: AVG 0.297919 MAX 0.329103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 804.097 LOAD: AVG 0.297919 MAX 0.329103 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 804.101 LOAD: AVG 0.297919 MAX 0.31421 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 804.104 LDB: =============== DONE WITH MIGRATION ================ 804.106 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 -588.143 90.4245 107.963 90.4245 26.1473 13.112 107.963 13.112 55.2012 GPRESSURE: 95000 -590.915 70.5055 98.7464 41.282 26.4415 10.0056 115.676 169.73 169.329 PRESSAVG: 95000 61.1741 -61.9697 6.15426 -61.9697 59.6531 58.2162 6.15426 58.2162 -9.32846 GPRESSAVG: 95000 59.2751 -60.1471 6.28536 -60.1565 60.299 55.5323 6.40807 58.3042 -7.15834 TIMING: 95000 CPU: 806.217, 0.00846517/step Wall: 806.217, 0.00846517/step, 0.0117572 hours remaining, 3784.429688 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 1855.0074 10223.5833 6853.7550 81.3958 -67719.3050 -698.7044 0.0000 0.0000 21938.1591 -27466.1087 310.0714 -49404.2678 -27272.0813 308.6093 -168.9316 -131.7148 310287.1228 37.1663 37.4719 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 150.757 64.0338 -538.321 64.0338 -189.01 32.3001 -538.321 32.3001 -162.481 GPRESSURE: 95500 180.499 6.69927 -494.482 41.592 -27.0975 -51.3081 -543.698 70.4704 -222.806 PRESSAVG: 95500 39.8774 -31.1363 14.9884 -31.1363 49.3973 62.0806 14.9884 62.0806 -3.60211 GPRESSAVG: 95500 38.628 -32.4849 14.3561 -30.329 49.2671 61.0203 16.428 61.8528 -3.15563 TIMING: 95500 CPU: 810.473, 0.00851168/step Wall: 810.473, 0.00851168/step, 0.0106396 hours remaining, 3784.429688 MB of memory in use. ENERGY: 95500 1896.7086 10373.2977 6871.3808 90.9238 -67925.3707 -603.3015 0.0000 0.0000 21996.7648 -27299.5964 310.8998 -49296.3612 -27043.0063 310.5031 -66.9117 -23.1350 310710.6155 28.5575 28.2465 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 -14.898 -263.046 71.8206 -263.046 -30.0532 -12.3699 71.8206 -12.3699 -621.237 GPRESSURE: 96000 24.6792 -137.329 -29.7743 -276.452 -171.196 -118.689 69.2473 -50.6052 -483.152 PRESSAVG: 96000 51.2621 -71.2856 27.7362 -71.2856 102.949 108.871 27.7362 108.871 -8.51533 GPRESSAVG: 96000 51.6046 -71.1947 27.1742 -72.1418 102.03 108.962 29.2056 109.182 -6.54424 TIMING: 96000 CPU: 814.683, 0.00841996/step Wall: 814.683, 0.00841996/step, 0.00935551 hours remaining, 3784.429688 MB of memory in use. ENERGY: 96000 1888.8627 10495.0037 6889.7321 77.5063 -67770.3977 -740.2680 0.0000 0.0000 21975.7122 -27183.8487 310.6022 -49159.5608 -27062.3014 311.5574 -222.0627 -209.8894 309925.9070 48.5651 49.0302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 817.292 LDB: ============== END OF LOAD BALANCING =============== 817.292 LDB: =============== DONE WITH MIGRATION ================ 817.293 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 817.627 LDB: Largest compute 2954 load 0.043025 is 14.5% of average load 0.297343 LDB: Average compute 0.010194 is 3.4% of average load 0.297343 LDB: TIME 817.629 LOAD: AVG 0.297343 MAX 0.326436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 817.632 LOAD: AVG 0.297343 MAX 0.326436 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 817.635 LOAD: AVG 0.297343 MAX 0.313641 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 817.638 LDB: =============== DONE WITH MIGRATION ================ 817.64 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 271.243 -18.8917 143.917 -18.8917 376.77 44.1495 143.917 44.1495 227.908 GPRESSURE: 96500 420.716 171.842 408.591 -118.847 377.582 43.8852 185.23 128.311 158.409 PRESSAVG: 96500 72.3802 -28.2671 -20.7845 -28.2671 -39.295 24.5955 -20.7845 24.5955 2.97724 GPRESSAVG: 96500 73.6031 -29.3082 -19.1321 -28.6078 -40.5526 24.2576 -20.6954 22.9125 0.774826 TIMING: 96500 CPU: 818.884, 0.00840324/step Wall: 818.884, 0.00840324/step, 0.00816982 hours remaining, 3784.429688 MB of memory in use. ENERGY: 96500 1833.2392 10412.9762 6847.4675 79.8879 -68275.1160 -356.7613 0.0000 0.0000 21935.6295 -27522.6770 310.0357 -49458.3065 -27380.8302 310.6092 291.9736 318.9023 310524.5543 12.0208 11.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 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 245.344 -119.62 -520.041 -119.62 -80.2357 162.775 -520.041 162.775 -174.544 GPRESSURE: 97000 353.483 -27.1267 -511.465 -130.455 -180.263 -58.5938 -467.363 16.1477 -96.3464 PRESSAVG: 97000 129.896 -58.9488 -25.8033 -58.9488 -22.4674 31.6938 -25.8033 31.6938 15.2445 GPRESSAVG: 97000 131.55 -59.6109 -25.6844 -57.7814 -21.3628 29.6464 -24.611 31.445 17.4239 TIMING: 97000 CPU: 823.151, 0.00853275/step Wall: 823.151, 0.00853275/step, 0.00711062 hours remaining, 3784.429688 MB of memory in use. ENERGY: 97000 1924.1994 10374.5036 6855.1700 82.8760 -67855.9950 -748.6890 0.0000 0.0000 21951.4987 -27416.4361 310.2600 -49367.9349 -27350.3087 310.7432 -3.1454 25.6245 310120.1330 40.8909 42.5371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 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 REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 198.229 -126.297 -39.2793 -126.297 -208.016 20.1311 -39.2793 20.1311 508.79 GPRESSURE: 97500 122.28 -168.03 -153.852 23.6077 -190.405 15.9513 46.7153 111.984 558.783 PRESSAVG: 97500 28.1808 -21.5528 -9.55413 -21.5528 6.86945 41.3007 -9.55413 41.3007 0.238295 GPRESSAVG: 97500 30.066 -21.1415 -10.7715 -20.4372 7.20518 41.2031 -11.5642 41.7187 -0.659446 TIMING: 97500 CPU: 827.401, 0.00850027/step Wall: 827.401, 0.00850027/step, 0.00590297 hours remaining, 3784.429688 MB of memory in use. ENERGY: 97500 1885.4059 10378.3966 6868.9758 88.4224 -67968.8092 -594.8768 0.0000 0.0000 21795.3590 -27547.1264 308.0531 -49342.4854 -27430.7725 310.4306 166.3343 163.5527 309970.6177 11.7629 12.2039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 830.858 LDB: ============== END OF LOAD BALANCING =============== 830.858 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 830.859 LDB: ============= START OF LOAD BALANCING ============== 831.198 LDB: Largest compute 2959 load 0.041522 is 13.9% of average load 0.298904 LDB: Average compute 0.010225 is 3.4% of average load 0.298904 LDB: TIME 831.202 LOAD: AVG 0.298904 MAX 0.323637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 831.204 LOAD: AVG 0.298904 MAX 0.323637 PROXIES: TOTAL 1109 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 831.207 LOAD: AVG 0.298904 MAX 0.315073 PROXIES: TOTAL 1107 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 831.209 LDB: =============== DONE WITH MIGRATION ================ 831.212 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 162.016 34.6306 34.8556 34.6306 251.616 -192.918 34.8556 -192.918 766.422 GPRESSURE: 98000 139.658 232.717 -33.0041 26.5587 295.24 -305.28 44.2173 -174.809 802.086 PRESSAVG: 98000 -56.6769 -20.597 1.31718 -20.597 -84.9925 41.5621 1.31718 41.5621 0.572067 GPRESSAVG: 98000 -53.6309 -22.3376 -0.718174 -21.5214 -84.3733 39.3138 2.54865 41.675 0.249127 TIMING: 98000 CPU: 831.651, 0.00850005/step Wall: 831.651, 0.00850005/step, 0.00472225 hours remaining, 3784.429688 MB of memory in use. ENERGY: 98000 1856.1281 10195.1184 6915.0775 80.1731 -68166.4229 -384.3767 0.0000 0.0000 22038.9459 -27465.3566 311.4960 -49504.3026 -27255.2246 309.4441 393.3512 412.3281 309405.0591 -47.0324 -45.9184 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 613.379 -354.747 -452.443 -354.747 610.221 -213.35 -452.443 -213.35 212.885 GPRESSURE: 98500 504.356 -128.955 -487.347 -386.29 711.341 -61.7003 -453.173 -205.625 237.501 PRESSAVG: 98500 105.379 -1.61433 -1.48691 -1.61433 75.3309 5.23672 -1.48691 5.23672 11.3432 GPRESSAVG: 98500 104.197 -2.78198 -2.38813 -2.27101 75.3581 7.27087 -1.55822 5.68642 12.2687 TIMING: 98500 CPU: 835.898, 0.00849468/step Wall: 835.898, 0.00849468/step, 0.00353945 hours remaining, 3784.429688 MB of memory in use. ENERGY: 98500 1931.9445 10410.7737 6869.4506 89.4804 -68042.2687 -526.5061 0.0000 0.0000 21914.3667 -27352.7587 309.7352 -49267.1255 -27162.8881 310.6597 478.8282 484.3996 310082.1860 64.0176 63.9412 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 -168.499 294.943 395.281 294.943 -85.3742 232.624 395.281 232.624 -135.91 GPRESSURE: 99000 -265.819 254.732 308.628 189.819 52.8979 423.115 400.998 109.227 -74.4361 PRESSAVG: 99000 -10.4171 -84.5493 -0.631063 -84.5493 45.9043 -26.6528 -0.631063 -26.6528 5.22213 GPRESSAVG: 99000 -11.9972 -84.4009 -0.447735 -85.7521 45.8298 -27.6856 1.36823 -26.1746 5.15432 TIMING: 99000 CPU: 840.136, 0.00847562/step Wall: 840.136, 0.00847562/step, 0.00235434 hours remaining, 3784.429688 MB of memory in use. ENERGY: 99000 1911.4807 10411.4029 6852.7711 96.2071 -67881.8552 -649.3678 0.0000 0.0000 21952.3750 -27306.9862 310.2724 -49259.3612 -27097.8671 310.3734 -129.9280 -95.7859 310257.3576 13.5698 12.9956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 844.433 LDB: ============== END OF LOAD BALANCING =============== 844.433 LDB: =============== DONE WITH MIGRATION ================ 844.434 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 844.773 LDB: Largest compute 2939 load 0.039627 is 13.3% of average load 0.297552 LDB: Average compute 0.010216 is 3.4% of average load 0.297552 LDB: TIME 844.777 LOAD: AVG 0.297552 MAX 0.324676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.43 MB LDB: TIME 844.778 LOAD: AVG 0.297552 MAX 0.324676 PROXIES: TOTAL 1107 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: TIME 844.783 LOAD: AVG 0.297552 MAX 0.313875 PROXIES: TOTAL 1108 MAXPE 14 MAXPATCH 16 RefineTorusLB MEM: 3784.43 MB LDB: ============== END OF LOAD BALANCING =============== 844.786 LDB: =============== DONE WITH MIGRATION ================ 844.788 Info: useSync: 1 useProxySync: 0 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 99500 TO 310 KELVIN. PRESSURE: 99500 -149.18 -369.838 -139.121 -369.838 -15.8344 -52.0143 -139.121 -52.0143 338.126 GPRESSURE: 99500 -124.221 -118.675 -237.891 -308.618 37.9512 -138.588 -173.762 -167.376 270.251 PRESSAVG: 99500 -72.6224 -83.0868 46.5438 -83.0868 52.0634 -18.6884 46.5438 -18.6884 18.3628 GPRESSAVG: 99500 -72.9331 -79.9234 46.7496 -83.3957 51.1804 -18.5897 47.0466 -18.352 18.1664 TIMING: 99500 CPU: 844.384, 0.0084957/step Wall: 844.384, 0.0084957/step, 0.00117996 hours remaining, 3784.429688 MB of memory in use. ENERGY: 99500 1891.7356 10415.4599 6901.0318 84.6920 -67983.3832 -704.7557 0.0000 0.0000 21848.7769 -27546.4427 308.8081 -49395.2196 -27408.8698 310.5609 57.7039 61.3271 310149.0792 -0.7321 -1.1954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -9.39994 -58.6526 -145.198 -58.6526 457.076 -416.454 -145.198 -416.454 492.896 GPRESSURE: 100000 124.579 12.6452 -181.896 -45.0459 446.227 -362.849 -207.87 -241.615 412.275 PRESSAVG: 100000 -118.64 -75.6082 14.146 -75.6082 -9.45117 42.0712 14.146 42.0712 5.59438 GPRESSAVG: 100000 -120.017 -77.085 15.505 -74.1028 -8.67762 42.2505 12.7553 41.2618 3.88173 TIMING: 100000 CPU: 848.624, 0.00848038/step Wall: 848.624, 0.00848038/step, 0 hours remaining, 3784.429688 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 1919.1504 10472.2510 6809.3846 80.2822 -67753.0569 -733.6653 0.0000 0.0000 22330.2758 -26875.3782 315.6136 -49205.6539 -26530.7738 310.4447 313.5240 327.6935 310923.4962 -40.8324 -41.6044 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: 850.519409 CPUTime: 850.519409 Memory: 3784.429688 MB End of program Application 7845414 resources: utime ~108490s, stime ~438s, Rss ~44928, inblocks ~108742, outblocks ~942831