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 nid00640 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0775161 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_proD TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.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 74.7315 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 equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 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 0.00054528 -0.000399287 0.000172587 Info: CELL FLUCTUATION IS ANISOTROPIC 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 1400588655 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.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: 1.03878 Info: TIME FOR READING PDB FILE: 0.107278 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 = 1.00837 g/cm^3 Info: ATOM DENSITY = 0.103884 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.29562 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000513077 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.193504 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000486851 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000219107 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 -0.0033864 0.00994148 0.0428243 Info: LARGEST PATCH (7) HAS 425 ATOMS Info: Startup phase 4 took 0.0245409 s, 3327.08 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 0.00724196 s, 3327.08 MB of memory in use Info: Startup phase 6 took 0.00575399 s, 3327.08 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011668 s, 3327.08 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 0.00914001 s, 3327.08 MB of memory in use Info: Startup phase 9 took 0.000239134 s, 3327.08 MB of memory in use Info: Startup phase 10 took 7.48634e-05 s, 3327.08 MB of memory in use Info: Finished startup at 1.54901 s, 3327.08 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 5.77605 -116.033 -104.305 -116.033 487.804 -390.304 -104.305 -390.304 448.166 GPRESSURE: 0 105.498 -32.5562 -181.053 -91.1796 446.156 -346.645 -207.206 -224.757 425.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1918.0166 10473.2585 6809.5352 80.3829 -67753.1842 -733.6453 0.0000 0.0000 21960.0473 -27245.5889 310.3808 -49205.6362 -27068.3270 310.3808 313.9153 325.7412 310923.4928 313.9153 325.7412 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.66745 LDB: ============== END OF LOAD BALANCING =============== 1.66777 LDB: =============== DONE WITH MIGRATION ================ 1.66947 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.06965 LDB: Largest compute 322 load 0.088799 is 37.8% of average load 0.235204 LDB: Average compute 0.009732 is 4.1% of average load 0.235204 LDB: Partitioning computes with target load 0.023520 LDB: Partitioning compute 136 with load 0.053415 by 3 LDB: Partitioning compute 1312 with load 0.072716 by 4 LDB: Partitioning compute 1326 with load 0.028001 by 2 LDB: Partitioning compute 157 with load 0.050510 by 3 LDB: Partitioning compute 1774 with load 0.072437 by 4 LDB: Partitioning compute 159 with load 0.051508 by 3 LDB: Partitioning compute 1818 with load 0.083734 by 4 LDB: Partitioning compute 1822 with load 0.024226 by 2 LDB: Partitioning compute 1832 with load 0.027807 by 2 LDB: Partitioning compute 139 with load 0.052082 by 3 LDB: Partitioning compute 1378 with load 0.072631 by 4 LDB: Partitioning compute 1392 with load 0.028650 by 2 LDB: Partitioning compute 101 with load 0.050282 by 3 LDB: Partitioning compute 542 with load 0.076882 by 4 LDB: Partitioning compute 556 with load 0.033165 by 2 LDB: Partitioning compute 103 with load 0.053340 by 3 LDB: Partitioning compute 586 with load 0.074569 by 4 LDB: Partitioning compute 600 with load 0.033628 by 2 LDB: Partitioning compute 122 with load 0.051299 by 3 LDB: Partitioning compute 1004 with load 0.086237 by 4 LDB: Partitioning compute 1008 with load 0.023893 by 2 LDB: Partitioning compute 1018 with load 0.025457 by 2 LDB: Partitioning compute 96 with load 0.052767 by 3 LDB: Partitioning compute 432 with load 0.081076 by 4 LDB: Partitioning compute 436 with load 0.024476 by 2 LDB: Partitioning compute 446 with load 0.029680 by 2 LDB: Partitioning compute 143 with load 0.042164 by 2 LDB: Partitioning compute 1466 with load 0.065903 by 3 LDB: Partitioning compute 1480 with load 0.026012 by 2 LDB: Partitioning compute 152 with load 0.054232 by 3 LDB: Partitioning compute 1664 with load 0.083564 by 4 LDB: Partitioning compute 1668 with load 0.023729 by 2 LDB: Partitioning compute 1678 with load 0.024428 by 2 LDB: Partitioning compute 148 with load 0.052531 by 3 LDB: Partitioning compute 1576 with load 0.072456 by 4 LDB: Partitioning compute 164 with load 0.053801 by 3 LDB: Partitioning compute 1928 with load 0.078945 by 4 LDB: Partitioning compute 104 with load 0.055112 by 3 LDB: Partitioning compute 608 with load 0.081913 by 4 LDB: Partitioning compute 612 with load 0.025133 by 2 LDB: Partitioning compute 622 with load 0.031313 by 2 LDB: Partitioning compute 88 with load 0.050119 by 3 LDB: Partitioning compute 256 with load 0.077857 by 4 LDB: Partitioning compute 260 with load 0.027858 by 2 LDB: Partitioning compute 270 with load 0.032079 by 2 LDB: Partitioning compute 117 with load 0.042272 by 2 LDB: Partitioning compute 894 with load 0.067168 by 3 LDB: Partitioning compute 109 with load 0.047106 by 3 LDB: Partitioning compute 718 with load 0.061655 by 3 LDB: Partitioning compute 128 with load 0.055054 by 3 LDB: Partitioning compute 1136 with load 0.078197 by 4 LDB: Partitioning compute 1150 with load 0.030084 by 2 LDB: Partitioning compute 166 with load 0.050408 by 3 LDB: Partitioning compute 1972 with load 0.072140 by 4 LDB: Partitioning compute 130 with load 0.051031 by 3 LDB: Partitioning compute 1180 with load 0.073445 by 4 LDB: Partitioning compute 1184 with load 0.025202 by 2 LDB: Partitioning compute 1194 with load 0.028241 by 2 LDB: Partitioning compute 107 with load 0.052776 by 3 LDB: Partitioning compute 674 with load 0.077908 by 4 LDB: Partitioning compute 688 with load 0.032399 by 2 LDB: Partitioning compute 153 with load 0.054522 by 3 LDB: Partitioning compute 1686 with load 0.084313 by 4 LDB: Partitioning compute 1690 with load 0.025624 by 2 LDB: Partitioning compute 1700 with load 0.025573 by 2 LDB: Partitioning compute 151 with load 0.054979 by 3 LDB: Partitioning compute 1642 with load 0.078088 by 4 LDB: Partitioning compute 1656 with load 0.025124 by 2 LDB: Partitioning compute 93 with load 0.053166 by 3 LDB: Partitioning compute 366 with load 0.079735 by 4 LDB: Partitioning compute 370 with load 0.023772 by 2 LDB: Partitioning compute 380 with load 0.029215 by 2 LDB: Partitioning compute 149 with load 0.054541 by 3 LDB: Partitioning compute 1598 with load 0.077851 by 4 LDB: Partitioning compute 1612 with load 0.026183 by 2 LDB: Partitioning compute 95 with load 0.057254 by 3 LDB: Partitioning compute 410 with load 0.082344 by 4 LDB: Partitioning compute 424 with load 0.031016 by 2 LDB: Partitioning compute 87 with load 0.053721 by 3 LDB: Partitioning compute 234 with load 0.071572 by 4 LDB: Partitioning compute 248 with load 0.027443 by 2 LDB: Partitioning compute 116 with load 0.047017 by 2 LDB: Partitioning compute 872 with load 0.070761 by 4 LDB: Partitioning compute 876 with load 0.023955 by 2 LDB: Partitioning compute 886 with load 0.025106 by 2 LDB: Partitioning compute 90 with load 0.047566 by 3 LDB: Partitioning compute 300 with load 0.071861 by 4 LDB: Partitioning compute 314 with load 0.028972 by 2 LDB: Partitioning compute 137 with load 0.056124 by 3 LDB: Partitioning compute 1334 with load 0.072700 by 4 LDB: Partitioning compute 1348 with load 0.028597 by 2 LDB: Partitioning compute 145 with load 0.054180 by 3 LDB: Partitioning compute 1510 with load 0.085447 by 4 LDB: Partitioning compute 1514 with load 0.025635 by 2 LDB: Partitioning compute 1524 with load 0.034745 by 2 LDB: Partitioning compute 114 with load 0.056294 by 3 LDB: Partitioning compute 828 with load 0.071735 by 4 LDB: Partitioning compute 832 with load 0.027663 by 2 LDB: Partitioning compute 842 with load 0.030386 by 2 LDB: Partitioning compute 158 with load 0.054666 by 3 LDB: Partitioning compute 1796 with load 0.083550 by 4 LDB: Partitioning compute 1800 with load 0.023826 by 2 LDB: Partitioning compute 1810 with load 0.029167 by 2 LDB: Partitioning compute 162 with load 0.042442 by 2 LDB: Partitioning compute 1884 with load 0.067348 by 3 LDB: Partitioning compute 102 with load 0.048186 by 3 LDB: Partitioning compute 564 with load 0.081693 by 4 LDB: Partitioning compute 568 with load 0.023642 by 2 LDB: Partitioning compute 578 with load 0.033637 by 2 LDB: Partitioning compute 91 with load 0.064521 by 3 LDB: Partitioning compute 322 with load 0.088799 by 4 LDB: Partitioning compute 326 with load 0.023656 by 2 LDB: Partitioning compute 336 with load 0.035331 by 2 LDB: Partitioning compute 123 with load 0.053816 by 3 LDB: Partitioning compute 1026 with load 0.078688 by 4 LDB: Partitioning compute 1040 with load 0.027315 by 2 LDB: Partitioning compute 138 with load 0.047898 by 3 LDB: Partitioning compute 1356 with load 0.077714 by 4 LDB: Partitioning compute 1360 with load 0.026471 by 2 LDB: Partitioning compute 1370 with load 0.030296 by 2 LDB: Partitioning compute 111 with load 0.047052 by 3 LDB: Partitioning compute 762 with load 0.065847 by 3 LDB: Partitioning compute 776 with load 0.024989 by 2 LDB: Partitioning compute 144 with load 0.055053 by 3 LDB: Partitioning compute 1488 with load 0.084972 by 4 LDB: Partitioning compute 1492 with load 0.026108 by 2 LDB: Partitioning compute 1502 with load 0.031104 by 2 LDB: Partitioning compute 156 with load 0.047925 by 3 LDB: Partitioning compute 1752 with load 0.068700 by 3 LDB: Partitioning compute 1756 with load 0.024797 by 2 LDB: Partitioning compute 1766 with load 0.025113 by 2 LDB: Partitioning compute 165 with load 0.053784 by 3 LDB: Partitioning compute 1950 with load 0.081014 by 4 LDB: Partitioning compute 1954 with load 0.025128 by 2 LDB: Partitioning compute 1964 with load 0.027171 by 2 LDB: Partitioning compute 134 with load 0.048924 by 3 LDB: Partitioning compute 1268 with load 0.075446 by 4 LDB: Partitioning compute 1282 with load 0.027013 by 2 LDB: Partitioning compute 89 with load 0.047944 by 3 LDB: Partitioning compute 278 with load 0.069047 by 3 LDB: Partitioning compute 292 with load 0.027134 by 2 LDB: Partitioning compute 120 with load 0.050277 by 3 LDB: Partitioning compute 960 with load 0.082100 by 4 LDB: Partitioning compute 974 with load 0.027667 by 2 LDB: Partitioning compute 141 with load 0.053694 by 3 LDB: Partitioning compute 1422 with load 0.073089 by 4 LDB: Partitioning compute 1426 with load 0.023753 by 2 LDB: Partitioning compute 1436 with load 0.027755 by 2 LDB: Partitioning compute 110 with load 0.044894 by 2 LDB: Partitioning compute 740 with load 0.066331 by 3 LDB: Partitioning compute 118 with load 0.051518 by 3 LDB: Partitioning compute 916 with load 0.072380 by 4 LDB: Partitioning compute 930 with load 0.025464 by 2 LDB: Partitioning compute 86 with load 0.051226 by 3 LDB: Partitioning compute 212 with load 0.082847 by 4 LDB: Partitioning compute 226 with load 0.032405 by 2 LDB: Partitioning compute 131 with load 0.052241 by 3 LDB: Partitioning compute 1202 with load 0.075110 by 4 LDB: Partitioning compute 1216 with load 0.028288 by 2 LDB: Partitioning compute 112 with load 0.054479 by 3 LDB: Partitioning compute 784 with load 0.076576 by 4 LDB: Partitioning compute 798 with load 0.023940 by 2 LDB: Partitioning compute 146 with load 0.049327 by 3 LDB: Partitioning compute 1532 with load 0.071779 by 4 LDB: Partitioning compute 1546 with load 0.027422 by 2 LDB: Partitioning compute 99 with load 0.052995 by 3 LDB: Partitioning compute 498 with load 0.071249 by 4 LDB: Partitioning compute 512 with load 0.029251 by 2 LDB: Partitioning compute 135 with load 0.057154 by 3 LDB: Partitioning compute 1290 with load 0.079134 by 4 LDB: Partitioning compute 1294 with load 0.023627 by 2 LDB: Partitioning compute 1304 with load 0.028488 by 2 LDB: Partitioning compute 97 with load 0.049221 by 3 LDB: Partitioning compute 454 with load 0.080330 by 4 LDB: Partitioning compute 468 with load 0.029512 by 2 LDB: Partitioning compute 160 with load 0.058340 by 3 LDB: Partitioning compute 1840 with load 0.084545 by 4 LDB: Partitioning compute 1844 with load 0.027262 by 2 LDB: Partitioning compute 1854 with load 0.029836 by 2 LDB: Partitioning compute 167 with load 0.050820 by 3 LDB: Partitioning compute 1994 with load 0.074865 by 4 LDB: Partitioning compute 2008 with load 0.025728 by 2 LDB: Partitioning compute 113 with load 0.051685 by 3 LDB: Partitioning compute 806 with load 0.086039 by 4 LDB: Partitioning compute 820 with load 0.028952 by 2 LDB: Partitioning compute 125 with load 0.047038 by 2 LDB: Partitioning compute 1070 with load 0.067426 by 3 LDB: Partitioning compute 1084 with load 0.027752 by 2 LDB: Partitioning compute 92 with load 0.055293 by 3 LDB: Partitioning compute 344 with load 0.085018 by 4 LDB: Partitioning compute 348 with load 0.024249 by 2 LDB: Partitioning compute 358 with load 0.031519 by 2 LDB: Partitioning compute 142 with load 0.045594 by 2 LDB: Partitioning compute 1444 with load 0.065308 by 3 LDB: Partitioning compute 1458 with load 0.027577 by 2 LDB: Partitioning compute 150 with load 0.047197 by 3 LDB: Partitioning compute 1620 with load 0.072482 by 4 LDB: Partitioning compute 1634 with load 0.027000 by 2 LDB: Partitioning compute 124 with load 0.060014 by 3 LDB: Partitioning compute 1048 with load 0.086343 by 4 LDB: Partitioning compute 1052 with load 0.024745 by 2 LDB: Partitioning compute 1062 with load 0.030537 by 2 LDB: Partitioning compute 132 with load 0.054039 by 3 LDB: Partitioning compute 1224 with load 0.084461 by 4 LDB: Partitioning compute 1228 with load 0.024817 by 2 LDB: Partitioning compute 1238 with load 0.034597 by 2 LDB: Partitioning compute 108 with load 0.051074 by 3 LDB: Partitioning compute 696 with load 0.078588 by 4 LDB: Partitioning compute 700 with load 0.023867 by 2 LDB: Partitioning compute 710 with load 0.028686 by 2 LDB: Partitioning compute 163 with load 0.052485 by 3 LDB: Partitioning compute 1906 with load 0.073112 by 4 LDB: Partitioning compute 1920 with load 0.026496 by 2 LDB: Partitioning compute 127 with load 0.046054 by 2 LDB: Partitioning compute 1114 with load 0.068703 by 3 LDB: Partitioning compute 1128 with load 0.030716 by 2 LDB: Partitioning compute 115 with load 0.047744 by 3 LDB: Partitioning compute 850 with load 0.070528 by 3 LDB: Partitioning compute 864 with load 0.026856 by 2 LDB: Partitioning compute 129 with load 0.054852 by 3 LDB: Partitioning compute 1158 with load 0.084871 by 4 LDB: Partitioning compute 1172 with load 0.029781 by 2 LDB: Partitioning compute 121 with load 0.055228 by 3 LDB: Partitioning compute 982 with load 0.082903 by 4 LDB: Partitioning compute 986 with load 0.025205 by 2 LDB: Partitioning compute 996 with load 0.025300 by 2 LDB: Partitioning compute 94 with load 0.047868 by 3 LDB: Partitioning compute 388 with load 0.071817 by 4 LDB: Partitioning compute 402 with load 0.028479 by 2 LDB: Partitioning compute 100 with load 0.051571 by 3 LDB: Partitioning compute 520 with load 0.079976 by 4 LDB: Partitioning compute 524 with load 0.023709 by 2 LDB: Partitioning compute 534 with load 0.031852 by 2 LDB: Partitioning compute 155 with load 0.048343 by 3 LDB: Partitioning compute 1730 with load 0.072281 by 4 LDB: Partitioning compute 106 with load 0.055433 by 3 LDB: Partitioning compute 652 with load 0.075502 by 4 LDB: Partitioning compute 161 with load 0.057379 by 3 LDB: Partitioning compute 1862 with load 0.076163 by 4 LDB: Partitioning compute 1866 with load 0.027925 by 2 LDB: Partitioning compute 1876 with load 0.028816 by 2 LDB: Partitioning compute 140 with load 0.046787 by 2 LDB: Partitioning compute 1400 with load 0.071337 by 4 LDB: Partitioning compute 1414 with load 0.030347 by 2 LDB: Partitioning compute 154 with load 0.055276 by 3 LDB: Partitioning compute 1708 with load 0.077855 by 4 LDB: Partitioning compute 1712 with load 0.024573 by 2 LDB: Partitioning compute 1722 with load 0.030559 by 2 LDB: Partitioning compute 85 with load 0.052537 by 3 LDB: Partitioning compute 190 with load 0.079994 by 4 LDB: Partitioning compute 194 with load 0.025948 by 2 LDB: Partitioning compute 204 with load 0.031870 by 2 LDB: Partitioning compute 133 with load 0.051632 by 3 LDB: Partitioning compute 1246 with load 0.079805 by 4 LDB: Partitioning compute 1250 with load 0.026554 by 2 LDB: Partitioning compute 1260 with load 0.032784 by 2 LDB: Partitioning compute 84 with load 0.057425 by 3 LDB: Partitioning compute 168 with load 0.087916 by 4 LDB: Partitioning compute 172 with load 0.030240 by 2 LDB: Partitioning compute 182 with load 0.030612 by 2 LDB: Partitioning compute 105 with load 0.050213 by 3 LDB: Partitioning compute 630 with load 0.085716 by 4 LDB: Partitioning compute 634 with load 0.025141 by 2 LDB: Partitioning compute 644 with load 0.026942 by 2 LDB: Partitioning compute 119 with load 0.047166 by 3 LDB: Partitioning compute 938 with load 0.065571 by 3 LDB: Partitioning compute 147 with load 0.058507 by 3 LDB: Partitioning compute 1554 with load 0.083607 by 4 LDB: Partitioning compute 1558 with load 0.025601 by 2 LDB: Partitioning compute 1568 with load 0.029854 by 2 LDB: Partitioning compute 98 with load 0.048000 by 3 LDB: Partitioning compute 476 with load 0.072241 by 4 LDB: Partitioning compute 490 with load 0.028864 by 2 LDB: Partitioning compute 126 with load 0.046827 by 2 LDB: Partitioning compute 1092 with load 0.068567 by 3 LDB: Partitioning compute 1106 with load 0.029156 by 2 LDB: Increased migratable compute count from 2352 to 2856 LDB: Largest unpartitionable compute is 0.014039 LDB: ============== END OF LOAD BALANCING =============== 2.0745 LDB: =============== DONE WITH MIGRATION ================ 2.07989 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.012542 s/step 0.072581 days/ns 3327.08 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.18197 LDB: ============== END OF LOAD BALANCING =============== 2.18213 LDB: =============== DONE WITH MIGRATION ================ 2.1831 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.58364 LDB: Largest compute 116 load 0.025149 is 10.8% of average load 0.233861 LDB: Average compute 0.007968 is 3.4% of average load 0.233861 LDB: TIME 2.58668 LOAD: AVG 0.233861 MAX 0.396497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.08 MB LDB: TIME 2.59599 LOAD: AVG 0.233861 MAX 0.28036 PROXIES: TOTAL 1015 MAXPE 17 MAXPATCH 15 TorusLB MEM: 3327.08 MB LDB: ============== END OF LOAD BALANCING =============== 2.60446 LDB: =============== DONE WITH MIGRATION ================ 2.60973 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124375 s/step 0.0719764 days/ns 3345.08 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.98775 LDB: Largest compute 3190 load 0.035221 is 11.9% of average load 0.296901 LDB: Average compute 0.010333 is 3.5% of average load 0.296901 LDB: TIME 2.99073 LOAD: AVG 0.296901 MAX 0.375581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3357.08 MB LDB: TIME 2.99195 LOAD: AVG 0.296901 MAX 0.375581 PROXIES: TOTAL 1015 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3357.08 MB LDB: TIME 3.03291 LOAD: AVG 0.296901 MAX 0.313132 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3357.08 MB LDB: ============== END OF LOAD BALANCING =============== 3.03769 LDB: =============== DONE WITH MIGRATION ================ 3.04146 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0094708 s/step 0.0548079 days/ns 3363.08 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.40631 LDB: Largest compute 126 load 0.035434 is 11.8% of average load 0.301506 LDB: Average compute 0.010417 is 3.5% of average load 0.301506 LDB: TIME 3.40932 LOAD: AVG 0.301506 MAX 0.346123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3363.08 MB LDB: TIME 3.41071 LOAD: AVG 0.301506 MAX 0.346123 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3363.08 MB LDB: TIME 3.42119 LOAD: AVG 0.301506 MAX 0.318012 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3363.08 MB LDB: ============== END OF LOAD BALANCING =============== 3.42317 LDB: =============== DONE WITH MIGRATION ================ 3.42639 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00904055 s/step 0.052318 days/ns 3363.08 MB memory Info: Benchmark time: 128 CPUs 0.00850037 s/step 0.049192 days/ns 3363.08 MB memory Info: Benchmark time: 128 CPUs 0.00836722 s/step 0.0484214 days/ns 3363.08 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, 3531.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3531.855 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 201.686 -326.458 -34.2106 -326.458 -370.92 -386.981 -34.2106 -386.981 -958.239 GPRESSURE: 500 216.036 -178.509 -69.4774 -219.365 -214.035 -275.889 -39.4745 -256.55 -1053.11 PRESSAVG: 500 3.0468 -52.7742 -19.4879 -52.7742 -8.67096 2.0113 -19.4879 2.0113 2.28126 GPRESSAVG: 500 -0.372882 -52.0456 -19.1803 -52.8457 -9.80974 1.74712 -18.5733 2.92459 2.29946 TIMING: 500 CPU: 4.7639, 0.00943452/step Wall: 4.7639, 0.00943452/step, 0.26076 hours remaining, 3531.855469 MB of memory in use. ENERGY: 500 1823.8713 10330.0346 6882.6048 94.0033 -67765.5092 -801.9773 0.0000 0.0000 22125.4914 -27311.4813 312.7192 -49436.9727 -26993.9626 309.7665 -375.8245 -350.3705 312043.5255 -1.1143 -2.6277 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, 3592.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3592.254 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 90.528 -226.357 110.963 -226.357 406.406 -97.8382 110.963 -97.8382 -38.4685 GPRESSURE: 1000 431.192 -69.4767 -19.3478 -204.403 212.18 56.4139 -4.95088 2.9626 -74.1461 PRESSAVG: 1000 -3.22099 -51.4729 -50.4612 -51.4729 -14.9994 -19.6395 -50.4612 -19.6395 -7.54728 GPRESSAVG: 1000 -2.94433 -49.702 -50.5531 -54.14 -16.208 -20.3249 -50.2854 -20.5969 -8.15349 TIMING: 1000 CPU: 9.05559, 0.00858338/step Wall: 9.05559, 0.00858338/step, 0.236043 hours remaining, 3592.253906 MB of memory in use. ENERGY: 1000 1877.9921 10339.3270 6870.3187 100.2627 -67829.2540 -721.3419 0.0000 0.0000 21981.4782 -27381.2172 310.6837 -49362.6954 -27195.5292 310.3917 152.8219 189.7418 309599.3004 -8.5892 -9.1019 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 0.037 seconds, 3610.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3610.254 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -492.917 -194.326 135.919 -194.326 -558.258 -253.353 135.919 -253.353 180.97 GPRESSURE: 1500 -449.557 -314.3 121.95 1.23707 -524.344 -307.528 272.863 -206.854 162.805 PRESSAVG: 1500 1.89076 -45.1805 -30.0639 -45.1805 11.7505 -15.1598 -30.0639 -15.1598 -7.4763 GPRESSAVG: 1500 2.15857 -47.1603 -29.3761 -46.5157 11.8482 -16.9768 -28.7181 -14.6228 -7.62765 TIMING: 1500 CPU: 13.391, 0.0086709/step Wall: 13.391, 0.0086709/step, 0.237245 hours remaining, 3610.253906 MB of memory in use. ENERGY: 1500 1893.9872 10351.3659 6866.8451 83.3196 -67812.8892 -646.7441 0.0000 0.0000 22075.3781 -27188.7374 312.0109 -49264.1155 -26965.2129 310.6436 -290.0684 -270.3652 310791.3304 2.0550 2.1264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.7874 LDB: ============== END OF LOAD BALANCING =============== 16.7876 LDB: =============== DONE WITH MIGRATION ================ 16.7893 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.1285 LDB: Largest compute 278 load 0.037292 is 12.6% of average load 0.296260 LDB: Average compute 0.010160 is 3.4% of average load 0.296260 LDB: TIME 17.1307 LOAD: AVG 0.29626 MAX 0.323916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3610.25 MB LDB: TIME 17.1321 LOAD: AVG 0.29626 MAX 0.323916 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3610.25 MB LDB: TIME 17.1372 LOAD: AVG 0.29626 MAX 0.312489 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3610.25 MB LDB: ============== END OF LOAD BALANCING =============== 17.139 LDB: =============== DONE WITH MIGRATION ================ 17.142 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, 3628.254 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, 3628.254 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -357.203 197.006 70.6128 197.006 35.9668 46.3936 70.6128 46.3936 -105.531 GPRESSURE: 2000 -237.654 348.964 68.8785 142.127 -44.1706 166.824 -253.911 -18.0435 -65.9944 PRESSAVG: 2000 -5.8775 -59.3929 -30.1598 -59.3929 20.6858 -18.4196 -30.1598 -18.4196 -5.05713 GPRESSAVG: 2000 -7.19314 -57.8306 -29.3963 -61.7878 19.8544 -18.6971 -30.4962 -21.27 -3.65777 TIMING: 2000 CPU: 17.6638, 0.00854556/step Wall: 17.6638, 0.00854556/step, 0.232629 hours remaining, 3628.253906 MB of memory in use. ENERGY: 2000 1897.8885 10314.4233 6909.2216 92.2673 -67984.1927 -536.8073 0.0000 0.0000 21993.2129 -27313.9864 310.8496 -49307.1993 -27101.3600 310.4863 -142.2557 -115.9397 311053.5931 3.2504 3.0012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3658.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3658.254 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 534.719 -357.585 445.074 -357.585 -134.836 17.5866 445.074 17.5866 255.992 GPRESSURE: 2500 543.774 -223.63 202.366 -291.589 12.2358 140.952 482.934 80.8201 127.549 PRESSAVG: 2500 -13.0041 -14.3259 24.2562 -14.3259 -2.04566 5.08395 24.2562 5.08395 11.8939 GPRESSAVG: 2500 -14.9063 -15.1623 22.0696 -11.8736 0.463159 5.13779 25.6157 4.75141 12.3724 TIMING: 2500 CPU: 21.9635, 0.0085993/step Wall: 21.9635, 0.0085993/step, 0.232898 hours remaining, 3658.253906 MB of memory in use. ENERGY: 2500 1800.7571 10455.6157 6961.9389 86.5790 -67858.9748 -665.1911 0.0000 0.0000 21946.0057 -27273.2695 310.1824 -49219.2752 -27131.2181 311.3567 218.6249 227.8529 309026.8735 -1.0519 -0.6902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 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 0.009 seconds, 3682.254 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 407.727 -67.4311 -353.866 -67.4311 695.208 108.617 -353.866 108.617 359.383 GPRESSURE: 3000 580.019 -229.668 -195.833 73.4777 555.925 21.6927 -268.161 282.592 400.863 PRESSAVG: 3000 10.8742 -12.191 39.1061 -12.191 2.25524 -14.6942 39.1061 -14.6942 17.1112 GPRESSAVG: 3000 12.2376 -11.3909 41.3851 -8.92988 1.48421 -14.7064 36.6456 -13.4112 18.7405 TIMING: 3000 CPU: 26.2761, 0.00862527/step Wall: 26.2761, 0.00862527/step, 0.232403 hours remaining, 3682.253906 MB of memory in use. ENERGY: 3000 1904.8824 10394.2441 6937.2686 99.0646 -68118.1348 -542.2238 0.0000 0.0000 21705.5826 -27619.3163 306.7842 -49324.8989 -27575.7421 310.2115 487.4397 512.2693 308890.9647 10.0802 10.8208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.5428 LDB: ============== END OF LOAD BALANCING =============== 30.543 LDB: =============== DONE WITH MIGRATION ================ 30.5439 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.8964 LDB: Largest compute 2919 load 0.038562 is 13.0% of average load 0.297663 LDB: Average compute 0.010225 is 3.4% of average load 0.297663 LDB: TIME 30.8995 LOAD: AVG 0.297663 MAX 0.338391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.25 MB LDB: TIME 30.9018 LOAD: AVG 0.297663 MAX 0.338391 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3682.25 MB LDB: TIME 30.9089 LOAD: AVG 0.297663 MAX 0.313797 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3682.25 MB LDB: ============== END OF LOAD BALANCING =============== 30.9111 LDB: =============== DONE WITH MIGRATION ================ 30.914 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, 3688.254 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 -704.715 -125.314 -56.5465 -125.314 -481.457 -179.597 -56.5465 -179.597 -503.74 GPRESSURE: 3500 -659.154 8.2641 -125.346 -162.697 -511.336 -388.62 -198.694 -33.5649 -451.995 PRESSAVG: 3500 -9.35434 -57.4682 33.7528 -57.4682 -0.788449 31.814 33.7528 31.814 2.1449 GPRESSAVG: 3500 -8.49849 -56.4852 33.5233 -57.3085 0.343673 33.9883 35.6937 33.3993 2.56192 TIMING: 3500 CPU: 30.5889, 0.00862558/step Wall: 30.5889, 0.00862558/step, 0.231213 hours remaining, 3688.253906 MB of memory in use. ENERGY: 3500 1862.4810 10442.9430 6906.9450 81.1050 -67623.0643 -844.2105 0.0000 0.0000 22095.9844 -27077.8165 312.3021 -49173.8008 -26827.8451 309.7383 -563.3042 -540.8287 311099.8938 -2.6660 -1.8643 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, 3694.254 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 -430.642 1.87282 111.526 1.87282 -193.818 84.3734 111.526 84.3734 -11.9631 GPRESSURE: 4000 -424.245 -186.816 77.326 94.703 -140.428 172.292 -24.5796 209.472 -90.4307 PRESSAVG: 4000 -12.4765 12.0427 -12.9731 12.0427 16.8867 -42.0132 -12.9731 -42.0132 -16.6568 GPRESSAVG: 4000 -12.95 11.6195 -11.2488 13.1585 15.7363 -41.5639 -14.6966 -42.1329 -17.2932 TIMING: 4000 CPU: 34.8484, 0.00851893/step Wall: 34.8484, 0.00851893/step, 0.227171 hours remaining, 3694.253906 MB of memory in use. ENERGY: 4000 1944.6023 10406.7229 6921.9292 81.3297 -67404.4308 -971.3308 0.0000 0.0000 21746.1930 -27274.9845 307.3582 -49021.1775 -27287.7099 314.2648 -212.1411 -218.3679 309618.5262 -4.0822 -4.8357 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 0.007 seconds, 3694.254 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 736.673 -47.6504 289.914 -47.6504 410.779 -384.606 289.914 -384.606 382.918 GPRESSURE: 4500 814.895 -47.136 184.385 -33.7891 448.968 -219.124 70.5906 -290.435 345.167 PRESSAVG: 4500 -8.19868 9.00975 73.8548 9.00975 -15.7728 -10.7923 73.8548 -10.7923 -8.83773 GPRESSAVG: 4500 -6.30617 9.62445 74.6268 9.20632 -15.8394 -9.56157 72.0858 -14.7393 -9.68976 TIMING: 4500 CPU: 39.1408, 0.00858481/step Wall: 39.1408, 0.00858481/step, 0.227736 hours remaining, 3694.253906 MB of memory in use. ENERGY: 4500 1826.9434 10283.3456 6869.9231 74.9881 -68036.3212 -574.2341 0.0000 0.0000 22029.5399 -27525.8152 311.3630 -49555.3551 -27250.6845 309.7928 510.1231 536.3432 310043.5136 -10.9364 -10.6118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.2487 LDB: ============== END OF LOAD BALANCING =============== 44.2489 LDB: =============== DONE WITH MIGRATION ================ 44.2499 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.5885 LDB: Largest compute 3037 load 0.038512 is 12.9% of average load 0.297446 LDB: Average compute 0.010173 is 3.4% of average load 0.297446 LDB: TIME 44.5914 LOAD: AVG 0.297446 MAX 0.331604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.25 MB LDB: TIME 44.5936 LOAD: AVG 0.297446 MAX 0.331604 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3694.25 MB LDB: TIME 44.5983 LOAD: AVG 0.297446 MAX 0.313725 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3694.25 MB LDB: ============== END OF LOAD BALANCING =============== 44.6001 LDB: =============== DONE WITH MIGRATION ================ 44.6026 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.004 seconds, 3700.254 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 -498.014 -337.895 123.646 -337.895 -162.727 35.7663 123.646 35.7663 -959.93 GPRESSURE: 5000 -502.663 -271.696 243.87 -3.3338 -221.734 221.796 101.095 199.06 -874.27 PRESSAVG: 5000 -5.44408 -68.6661 54.8962 -68.6661 0.826112 4.28462 54.8962 4.28462 -3.88055 GPRESSAVG: 5000 -4.80331 -67.3633 53.9439 -68.4758 -0.00091939 2.32765 55.0543 4.20995 -3.311 TIMING: 5000 CPU: 43.4267, 0.00857195/step Wall: 43.4267, 0.00857195/step, 0.226204 hours remaining, 3700.253906 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 1903.8571 10375.1989 6944.3747 77.9731 -67819.0144 -793.2070 0.0000 0.0000 21973.1028 -27337.7150 310.5653 -49310.8178 -27125.8086 310.2073 -540.2238 -532.8889 310583.6053 -2.8328 -2.7051 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 122.491 -305.393 -165.204 -305.393 247.242 60.9693 -165.204 60.9693 -476.783 GPRESSURE: 5500 307.675 -278.487 -203.018 -271.949 215.95 94.9033 -175.457 -10.251 -558.673 PRESSAVG: 5500 13.5461 3.64148 35.738 3.64148 0.127106 17.1736 35.738 17.1736 2.94241 GPRESSAVG: 5500 14.1117 5.9252 34.355 3.28804 2.09469 17.5244 34.7866 16.0891 1.40066 TIMING: 5500 CPU: 47.6855, 0.00851747/step Wall: 47.6855, 0.00851747/step, 0.223584 hours remaining, 3706.253906 MB of memory in use. ENERGY: 5500 1834.5498 10277.0860 6889.4212 84.7393 -67949.9489 -688.8622 0.0000 0.0000 21795.0378 -27757.9769 308.0486 -49553.0147 -27678.6699 310.2787 -35.6836 -11.6830 309582.2597 5.5386 5.8690 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 -235.717 -19.8828 -218.812 -19.8828 -294.956 -166.513 -218.812 -166.513 796.017 GPRESSURE: 6000 -283.98 119.015 -328.16 78.371 -253.498 -8.73588 -142.451 117.752 854.479 PRESSAVG: 6000 14.992 46.8431 -13.704 46.8431 -8.12266 -23.6142 -13.704 -23.6142 -4.66022 GPRESSAVG: 6000 12.8798 45.7646 -14.2639 46.4403 -5.78841 -23.0212 -11.542 -22.1518 -6.69956 TIMING: 6000 CPU: 51.9836, 0.0085963/step Wall: 51.9836, 0.0085963/step, 0.224459 hours remaining, 3712.253906 MB of memory in use. ENERGY: 6000 1839.9802 10326.8272 6838.4466 90.3691 -67964.2311 -776.0978 0.0000 0.0000 21958.0574 -27686.6484 310.3527 -49644.7059 -27513.5211 309.2272 88.4479 105.6671 309815.6358 0.7364 0.1306 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 299.76 221.092 650.046 221.092 -190.606 -471.884 650.046 -471.884 -203.986 GPRESSURE: 6500 413.476 261.47 470.82 39.778 -320.728 -479.654 720.308 -228.726 -163.415 PRESSAVG: 6500 -5.29485 90.244 23.5041 90.244 6.14021 -70.3392 23.5041 -70.3392 11.1959 GPRESSAVG: 6500 -5.76954 87.6022 24.5251 90.0721 6.15122 -71.9602 22.4058 -68.2605 10.8203 TIMING: 6500 CPU: 56.2561, 0.00854499/step Wall: 56.2561, 0.00854499/step, 0.221932 hours remaining, 3718.253906 MB of memory in use. ENERGY: 6500 1821.0934 10335.9761 6880.6589 85.5405 -67788.3881 -722.8092 0.0000 0.0000 21956.6189 -27431.3096 310.3324 -49387.9284 -27296.1832 310.0721 -31.6107 -23.5554 310542.2671 4.0137 3.7340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 57.9546 LDB: ============== END OF LOAD BALANCING =============== 57.9548 LDB: =============== DONE WITH MIGRATION ================ 57.9557 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.2958 LDB: Largest compute 2919 load 0.038867 is 13.0% of average load 0.298294 LDB: Average compute 0.010220 is 3.4% of average load 0.298294 LDB: TIME 58.2988 LOAD: AVG 0.298294 MAX 0.327064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.25 MB LDB: TIME 58.3004 LOAD: AVG 0.298294 MAX 0.327064 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3718.25 MB LDB: TIME 58.305 LOAD: AVG 0.298294 MAX 0.314627 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3718.25 MB LDB: ============== END OF LOAD BALANCING =============== 58.3071 LDB: =============== DONE WITH MIGRATION ================ 58.3097 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 6.0703 627.421 -110.291 627.421 -480.021 28.5979 -110.291 28.5979 -30.6337 GPRESSURE: 7000 -90.3821 599.542 -99.0417 401.469 -385.689 98.8054 19.5606 34.2194 82.5302 PRESSAVG: 7000 8.85474 13.8664 42.2456 13.8664 18.599 -78.0456 42.2456 -78.0456 15.2424 GPRESSAVG: 7000 9.26559 13.974 40.8266 12.7924 18.7707 -78.1629 43.5377 -78.3458 14.9689 TIMING: 7000 CPU: 60.54, 0.00856786/step Wall: 60.54, 0.00856786/step, 0.221336 hours remaining, 3718.253906 MB of memory in use. ENERGY: 7000 1900.7111 10273.8587 6896.4861 79.9038 -67598.5201 -818.5883 0.0000 0.0000 22118.0744 -27148.0743 312.6144 -49266.1487 -26879.7057 310.7484 -168.1947 -131.1803 310763.4197 14.2321 14.3351 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 9.29335 113.239 205.091 113.239 -125.654 -222.184 205.091 -222.184 242.65 GPRESSURE: 7500 81.9551 19.3114 191.307 122.132 -259.96 -161.724 291.794 -210.845 392.983 PRESSAVG: 7500 5.97307 48.7555 2.36502 48.7555 -17.4027 -15.4788 2.36502 -15.4788 -13.7369 GPRESSAVG: 7500 3.68807 47.8477 4.95983 47.1867 -17.9615 -14.9567 0.9017 -16.1898 -10.5182 TIMING: 7500 CPU: 64.8086, 0.00853702/step Wall: 64.8086, 0.00853702/step, 0.219354 hours remaining, 3718.253906 MB of memory in use. ENERGY: 7500 1900.1258 10399.6448 6875.5142 86.2130 -67893.0437 -612.4739 0.0000 0.0000 21993.0746 -27250.9451 310.8476 -49244.0198 -27102.2867 311.7149 42.0962 71.6591 311025.8713 -8.3889 -8.2639 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 -497.927 307.027 20.0182 307.027 10.784 35.0761 20.0182 35.0761 -1118.89 GPRESSURE: 8000 -519.757 384.366 166.902 325.528 -109.673 -92.2264 -49.6623 -7.89015 -1017.51 PRESSAVG: 8000 -7.65708 10.1291 -18.618 10.1291 -20.6382 -68.7151 -18.618 -68.7151 -8.34327 GPRESSAVG: 8000 -8.83996 9.2968 -16.9127 9.39919 -19.2294 -69.7222 -18.9149 -66.8025 -7.99514 TIMING: 8000 CPU: 69.0609, 0.00850472/step Wall: 69.0609, 0.00850472/step, 0.217343 hours remaining, 3718.253906 MB of memory in use. ENERGY: 8000 1872.8603 10333.1484 6883.9885 79.5416 -67571.8302 -917.3113 0.0000 0.0000 21685.6027 -27634.0000 306.5018 -49319.6027 -27580.3257 310.1928 -535.3430 -548.9784 311164.8148 -12.2129 -12.0215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.608 LDB: ============== END OF LOAD BALANCING =============== 71.6081 LDB: =============== DONE WITH MIGRATION ================ 71.6098 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.9534 LDB: Largest compute 2966 load 0.037963 is 12.7% of average load 0.298369 LDB: Average compute 0.010180 is 3.4% of average load 0.298369 LDB: TIME 71.9558 LOAD: AVG 0.298369 MAX 0.331107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.25 MB LDB: TIME 71.9582 LOAD: AVG 0.298369 MAX 0.331107 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3718.25 MB LDB: TIME 71.9617 LOAD: AVG 0.298369 MAX 0.314667 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3718.25 MB LDB: ============== END OF LOAD BALANCING =============== 71.9638 LDB: =============== DONE WITH MIGRATION ================ 71.9663 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 -104.829 -19.9992 -166.298 -19.9992 -106.328 -179.892 -166.298 -179.892 -265.971 GPRESSURE: 8500 -95.7828 -169.152 -125.586 77.4104 -57.1472 -125.021 -25.3712 -207.168 -290.753 PRESSAVG: 8500 -15.1043 83.4896 -60.1433 83.4896 23.3172 -20.4316 -60.1433 -20.4316 -18.1434 GPRESSAVG: 8500 -12.5114 82.2912 -59.0986 82.6381 24.6354 -21.4591 -58.0794 -18.5003 -18.9439 TIMING: 8500 CPU: 73.3437, 0.00856563/step Wall: 73.3437, 0.00856562/step, 0.21771 hours remaining, 3724.253906 MB of memory in use. ENERGY: 8500 1876.4823 10244.5724 6846.8560 82.2170 -67555.4315 -810.2649 0.0000 0.0000 21860.8182 -27454.7506 308.9783 -49315.5688 -27401.3568 308.9118 -159.0425 -147.8943 311476.3667 -3.3102 -2.2733 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 -963.005 77.798 561.325 77.798 -65.898 159.652 561.325 159.652 429.243 GPRESSURE: 9000 -749.253 39.2587 565.062 149.598 -87.1829 -2.96937 462.212 26.1529 352.182 PRESSAVG: 9000 7.69575 60.3733 -70.8785 60.3733 -8.99421 35.7474 -70.8785 35.7474 8.68793 GPRESSAVG: 9000 7.24956 61.9912 -69.9898 60.3188 -9.57064 32.5817 -71.2025 38.3629 8.55838 TIMING: 9000 CPU: 77.5732, 0.00845891/step Wall: 77.5732, 0.00845891/step, 0.213822 hours remaining, 3724.253906 MB of memory in use. ENERGY: 9000 1894.1666 10294.6421 6855.7463 81.9659 -67655.9781 -727.4728 0.0000 0.0000 22187.0656 -27069.8643 313.5895 -49256.9299 -26812.9678 309.9823 -199.8865 -161.4179 310361.2172 2.4632 2.0791 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 -267.371 -240.677 -55.249 -240.677 -3.19652 128.431 -55.249 128.431 -204.617 GPRESSURE: 9500 47.6956 -120.643 -57.8245 -165.705 -168.113 158.984 -18.6893 -186.336 -200.273 PRESSAVG: 9500 -13.0818 22.4997 -6.11841 22.4997 -0.724083 -48.0115 -6.11841 -48.0115 -1.02374 GPRESSAVG: 9500 -12.6082 23.2627 -6.77159 22.2705 -0.640237 -47.5052 -6.65197 -49.5656 0.609103 TIMING: 9500 CPU: 81.8178, 0.00848916/step Wall: 81.8178, 0.00848916/step, 0.213408 hours remaining, 3736.253906 MB of memory in use. ENERGY: 9500 1860.9729 10438.9547 6867.8214 93.5187 -67660.0959 -812.9709 0.0000 0.0000 21933.5884 -27278.2107 310.0068 -49211.7991 -27068.7760 311.2066 -158.3946 -106.8969 309438.7433 -4.9432 -4.2131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 85.2171 LDB: ============== END OF LOAD BALANCING =============== 85.2173 LDB: =============== DONE WITH MIGRATION ================ 85.2182 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.559 LDB: Largest compute 722 load 0.037339 is 12.5% of average load 0.298040 LDB: Average compute 0.010211 is 3.4% of average load 0.298040 LDB: TIME 85.5622 LOAD: AVG 0.29804 MAX 0.330488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.25 MB LDB: TIME 85.5636 LOAD: AVG 0.29804 MAX 0.330488 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3736.25 MB LDB: TIME 85.567 LOAD: AVG 0.29804 MAX 0.313932 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3736.25 MB LDB: ============== END OF LOAD BALANCING =============== 85.5693 LDB: =============== DONE WITH MIGRATION ================ 85.5713 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 -18.218 -233.016 124.216 -233.016 -88.8802 -421.207 124.216 -421.207 -286.023 GPRESSURE: 10000 -114.789 -55.0019 66.9931 -199.252 -48.3174 -383.766 139.41 -504.621 -79.4719 PRESSAVG: 10000 8.69012 26.772 -19.1062 26.772 -15.6889 -8.6582 -19.1062 -8.6582 18.7105 GPRESSAVG: 10000 7.48954 27.18 -18.7819 26.1527 -15.6832 -8.97183 -18.7164 -5.90391 19.8594 TIMING: 10000 CPU: 86.064, 0.00849251/step Wall: 86.064, 0.00849251/step, 0.212313 hours remaining, 3736.253906 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 1867.3492 10317.2486 6816.4015 88.1027 -67826.2543 -720.2913 0.0000 0.0000 22036.5689 -27420.8748 311.4624 -49457.4437 -27207.5649 310.6147 -131.0403 -80.8594 310110.6745 3.9039 3.8886 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 -148.647 259.455 262.638 259.455 115.633 -149.493 262.638 -149.493 -144.665 GPRESSURE: 10500 -87.0961 216.979 279.843 197.946 80.4719 -205.867 296.722 -91.6484 -127.224 PRESSAVG: 10500 -10.6996 6.94929 -17.2814 6.94929 -1.89646 7.12912 -17.2814 7.12912 -15.728 GPRESSAVG: 10500 -11.6524 7.15876 -16.557 7.32668 -1.94787 8.89662 -16.9936 9.07568 -17.1401 TIMING: 10500 CPU: 90.2885, 0.00844903/step Wall: 90.2885, 0.00844903/step, 0.210052 hours remaining, 3742.253906 MB of memory in use. ENERGY: 10500 1900.6942 10293.7194 6888.3176 69.6769 -67902.3736 -545.3159 0.0000 0.0000 21967.0297 -27328.2519 310.4795 -49295.2815 -27162.4314 310.3009 -59.2264 -44.6160 309996.8164 -9.4414 -10.2468 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 -79.7783 228.231 -461.996 228.231 -465.003 -102.391 -461.996 -102.391 -933.635 GPRESSURE: 11000 -104.591 198.691 -378.033 147.096 -534.511 -189.8 -302.556 -154.481 -842.228 PRESSAVG: 11000 -3.2776 -2.41493 -20.1711 -2.41493 10.2256 -59.6643 -20.1711 -59.6643 7.46352 GPRESSAVG: 11000 -1.81843 -1.44928 -20.923 -0.458919 10.4092 -61.1875 -18.8854 -59.8832 7.30219 TIMING: 11000 CPU: 94.564, 0.00855085/step Wall: 94.564, 0.00855085/step, 0.211396 hours remaining, 3748.253906 MB of memory in use. ENERGY: 11000 1886.5656 10362.1987 6868.5527 84.0573 -67760.4627 -833.0490 0.0000 0.0000 21942.7586 -27449.3788 310.1365 -49392.1374 -27357.9196 311.4041 -492.8054 -493.7767 310291.3798 4.8038 5.2976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 98.7992 LDB: ============== END OF LOAD BALANCING =============== 98.7994 LDB: =============== DONE WITH MIGRATION ================ 98.8003 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.1407 LDB: Largest compute 127 load 0.037840 is 12.7% of average load 0.297732 LDB: Average compute 0.010228 is 3.4% of average load 0.297732 LDB: TIME 99.1431 LOAD: AVG 0.297732 MAX 0.324118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.25 MB LDB: TIME 99.1457 LOAD: AVG 0.297732 MAX 0.324118 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3748.25 MB LDB: TIME 99.1508 LOAD: AVG 0.297732 MAX 0.313924 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3748.25 MB LDB: ============== END OF LOAD BALANCING =============== 99.1532 LDB: =============== DONE WITH MIGRATION ================ 99.1556 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 15.6594 309.916 295.786 309.916 226.175 190.706 295.786 190.706 734.56 GPRESSURE: 11500 179.757 401.933 39.8571 342.12 250.126 188.928 93.0603 257.286 658.03 PRESSAVG: 11500 2.86503 -1.36317 -1.0916 -1.36317 5.42509 -5.47449 -1.0916 -5.47449 -2.49025 GPRESSAVG: 11500 4.57563 -0.723728 -2.73681 -5.04165 7.15904 -5.60531 -2.53662 -4.11231 -3.89649 TIMING: 11500 CPU: 98.8174, 0.00850683/step Wall: 98.8174, 0.00850683/step, 0.209126 hours remaining, 3748.253906 MB of memory in use. ENERGY: 11500 1792.3863 10326.6878 6847.7524 92.1424 -68093.5762 -663.8835 0.0000 0.0000 22189.8037 -27508.6869 313.6282 -49698.4906 -27185.0975 308.9331 325.4649 362.6376 309474.8617 1.9333 2.6127 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 494.035 -266.013 -53.3204 -266.013 -209.972 170.28 -53.3204 170.28 7.14883 GPRESSURE: 12000 443.47 -80.9498 135.245 -174.652 -191.777 234.24 -20.0041 188.475 76.8712 PRESSAVG: 12000 5.58898 -33.077 -11.4333 -33.077 7.40757 70.6714 -11.4333 70.6714 -2.99467 GPRESSAVG: 12000 3.76953 -32.2584 -10.6208 -32.1605 9.33414 70.9988 -9.93939 71.1149 -3.97818 TIMING: 12000 CPU: 103.048, 0.00846207/step Wall: 103.048, 0.00846207/step, 0.206851 hours remaining, 3748.253906 MB of memory in use. ENERGY: 12000 1810.6051 10421.8226 6779.3484 86.6916 -67845.7305 -713.0348 0.0000 0.0000 21922.6973 -27537.6003 309.8529 -49460.2976 -27417.3817 310.7255 97.0707 109.5214 310212.6348 3.3340 3.0418 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 189.34 165.535 -151.252 165.535 78.594 -115.721 -151.252 -115.721 703.274 GPRESSURE: 12500 231.408 167.146 -164.077 102.068 149.404 -205.012 46.0057 -126.593 661.928 PRESSAVG: 12500 9.95364 -36.2168 20.7398 -36.2168 -4.25061 3.17378 20.7398 3.17378 -10.824 GPRESSAVG: 12500 10.7019 -34.6086 19.1325 -35.9701 -4.52593 5.73393 20.3497 3.16685 -11.2039 TIMING: 12500 CPU: 107.274, 0.00845023/step Wall: 107.274, 0.00845022/step, 0.205387 hours remaining, 3748.253906 MB of memory in use. ENERGY: 12500 1793.7954 10338.8867 6841.0787 87.5818 -68118.4597 -572.7943 0.0000 0.0000 21878.5133 -27751.3982 309.2284 -49629.9115 -27617.7653 309.0273 323.7361 347.5800 310362.0604 -1.7070 -1.6760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.325 LDB: ============== END OF LOAD BALANCING =============== 112.325 LDB: =============== DONE WITH MIGRATION ================ 112.326 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.662 LDB: Largest compute 2966 load 0.039969 is 13.4% of average load 0.298282 LDB: Average compute 0.010196 is 3.4% of average load 0.298282 LDB: TIME 112.665 LOAD: AVG 0.298282 MAX 0.325236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.25 MB LDB: TIME 112.667 LOAD: AVG 0.298282 MAX 0.325236 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3748.25 MB LDB: TIME 112.67 LOAD: AVG 0.298282 MAX 0.314564 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3748.25 MB LDB: ============== END OF LOAD BALANCING =============== 112.672 LDB: =============== DONE WITH MIGRATION ================ 112.674 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 261.202 295.332 221.024 295.332 412.465 -179.075 221.024 -179.075 735.096 GPRESSURE: 13000 291.068 230.252 191.256 107.848 721.068 -264.967 56.1836 5.16317 497.71 PRESSAVG: 13000 8.00134 -9.3788 31.9859 -9.3788 4.58622 -17.362 31.9859 -17.362 3.14155 GPRESSAVG: 13000 7.69366 -11.579 30.7745 -9.30251 2.9765 -16.9256 33.9555 -16.5578 2.39985 TIMING: 13000 CPU: 111.499, 0.00845128/step Wall: 111.499, 0.00845128/step, 0.204239 hours remaining, 3748.253906 MB of memory in use. ENERGY: 13000 1839.2814 10440.1751 6878.8962 72.3838 -67861.4546 -634.0275 0.0000 0.0000 21897.3299 -27367.4158 309.4944 -49264.7457 -27140.2248 309.4788 469.5880 503.2820 310984.5880 5.2430 4.3567 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 238.79 -123.39 293.773 -123.39 17.4651 -381.473 293.773 -381.473 -42.0999 GPRESSURE: 13500 61.1319 -178.446 286.594 -228.31 13.2758 -287.519 417.608 -301.216 158.812 PRESSAVG: 13500 -6.45942 -16.175 1.59609 -16.175 -15.5895 45.8823 1.59609 45.8823 7.43065 GPRESSAVG: 13500 -6.4951 -14.6963 1.73789 -18.2527 -14.4329 44.5025 2.60614 46.0563 8.04607 TIMING: 13500 CPU: 115.749, 0.00849919/step Wall: 115.749, 0.00849919/step, 0.204217 hours remaining, 3748.253906 MB of memory in use. ENERGY: 13500 1887.2114 10336.4868 6856.2685 83.9069 -67735.8901 -750.2854 0.0000 0.0000 21931.2652 -27391.0366 309.9740 -49322.3018 -27265.7179 310.3164 71.3851 77.7399 309510.5074 -4.8728 -4.2940 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 -204.704 148.799 258.826 148.799 -121.487 177.179 258.826 177.179 155.5 GPRESSURE: 14000 -122.977 54.3683 201.95 371.623 11.832 106.842 119.017 205.713 113 PRESSAVG: 14000 -5.33947 36.3243 -18.0313 36.3243 -1.56123 41.1062 -18.0313 41.1062 6.00053 GPRESSAVG: 14000 -5.53898 37.257 -18.5633 34.9389 -2.12577 41.818 -15.7143 40.7526 5.85312 TIMING: 14000 CPU: 120.06, 0.00862307/step Wall: 120.06, 0.00862307/step, 0.205995 hours remaining, 3748.253906 MB of memory in use. ENERGY: 14000 1862.5103 10343.7973 6851.2530 83.7232 -67828.4568 -640.7589 0.0000 0.0000 21863.3331 -27464.5988 309.0139 -49327.9319 -27288.4843 308.9271 -56.8970 0.6184 310459.0337 -0.3001 -0.6039 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 565.617 -165.702 -139.317 -165.702 -66.6713 28.356 -139.317 28.356 498.267 GPRESSURE: 14500 526.121 -119.431 -177.568 -477.918 14.1412 34.7977 18.3737 -43.2907 557.328 PRESSAVG: 14500 -3.49428 38.5388 -65.0117 38.5388 3.25966 25.155 -65.0117 25.155 -5.85025 GPRESSAVG: 14500 -3.10104 39.2263 -66.257 38.8124 3.7375 26.3135 -65.9199 24.4747 -5.80426 TIMING: 14500 CPU: 124.355, 0.00858995/step Wall: 124.355, 0.00858995/step, 0.204011 hours remaining, 3748.253906 MB of memory in use. ENERGY: 14500 1893.4144 10354.7901 6843.5153 82.6448 -67688.2659 -647.5827 0.0000 0.0000 21886.8424 -27274.6415 309.3461 -49161.4839 -27091.3076 309.0843 332.4042 365.8633 311430.7403 -2.0283 -1.7226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 126.058 LDB: ============== END OF LOAD BALANCING =============== 126.058 LDB: =============== DONE WITH MIGRATION ================ 126.059 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.399 LDB: Largest compute 2935 load 0.041520 is 14.0% of average load 0.297071 LDB: Average compute 0.010201 is 3.4% of average load 0.297071 LDB: TIME 126.402 LOAD: AVG 0.297071 MAX 0.326102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.25 MB LDB: TIME 126.404 LOAD: AVG 0.297071 MAX 0.326102 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3748.25 MB LDB: TIME 126.408 LOAD: AVG 0.297071 MAX 0.313065 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3748.25 MB LDB: ============== END OF LOAD BALANCING =============== 126.411 LDB: =============== DONE WITH MIGRATION ================ 126.414 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 -577.289 215.702 -298.711 215.702 -415.796 67.4742 -298.711 67.4742 230.108 GPRESSURE: 15000 -538.206 47.2717 -277.572 -152.02 -400.18 62.2852 -139.568 -73.2124 239.415 PRESSAVG: 15000 -5.22641 -13.9949 -48.5256 -13.9949 -11.2748 9.00168 -48.5256 9.00168 13.1323 GPRESSAVG: 15000 -4.72987 -16.2971 -49.6912 -15.1852 -10.8661 9.71062 -50.9765 8.13842 13.6378 TIMING: 15000 CPU: 128.621, 0.0085308/step Wall: 128.621, 0.0085308/step, 0.201422 hours remaining, 3748.253906 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 1877.8465 10380.3594 6907.0858 84.5019 -67981.3724 -689.9347 0.0000 0.0000 22052.7412 -27368.7723 311.6909 -49421.5135 -27160.3524 310.7320 -254.3256 -232.9903 310412.5528 -1.1229 -0.6527 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 130.046 -279.497 407.191 -279.497 -552.565 -81.7839 407.191 -81.7839 327.797 GPRESSURE: 15500 203.044 -366.37 438.121 -168.44 -496.25 -104.389 214.966 -54.924 259.077 PRESSAVG: 15500 -1.18956 -2.47579 63.1755 -2.47579 -1.0181 -25.6026 63.1755 -25.6026 -6.99349 GPRESSAVG: 15500 -1.25876 -2.58429 63.854 -0.262356 -0.162567 -25.0468 60.1764 -25.4387 -7.26522 TIMING: 15500 CPU: 132.873, 0.00850476/step Wall: 132.873, 0.00850476/step, 0.199626 hours remaining, 3748.253906 MB of memory in use. ENERGY: 15500 1892.8994 10336.8147 6861.2867 81.6975 -67988.2614 -574.3149 0.0000 0.0000 21851.7585 -27538.1195 308.8503 -49389.8780 -27427.3903 310.0610 -31.5740 -11.3766 310337.2559 -3.0670 -2.8955 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 -1171.64 -111.467 -283.651 -111.467 27.8655 -81.7602 -283.651 -81.7602 -632.353 GPRESSURE: 16000 -1050.88 53.2049 -151.055 117.011 -128.833 -258.507 66.2121 -72.532 -484.626 PRESSAVG: 16000 -1.1953 2.90934 -9.34224 2.90934 -10.2653 -11.2915 -9.34224 -11.2915 4.0239 GPRESSAVG: 16000 -3.10808 4.00606 -9.22203 4.34059 -11.2372 -13.9892 -9.26548 -11.205 4.69606 TIMING: 16000 CPU: 137.195, 0.00864313/step Wall: 137.195, 0.00864313/step, 0.201673 hours remaining, 3748.253906 MB of memory in use. ENERGY: 16000 1857.8126 10169.1762 6871.9610 91.4615 -67815.0907 -751.9850 0.0000 0.0000 22018.9315 -27557.7329 311.2131 -49576.6644 -27405.2711 309.6500 -592.0433 -554.7785 310271.3982 -2.4789 -3.2164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.755 LDB: ============== END OF LOAD BALANCING =============== 139.755 LDB: =============== DONE WITH MIGRATION ================ 139.756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 140.094 LDB: Largest compute 2966 load 0.039735 is 13.4% of average load 0.296630 LDB: Average compute 0.010193 is 3.4% of average load 0.296630 LDB: TIME 140.096 LOAD: AVG 0.29663 MAX 0.322762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.25 MB LDB: TIME 140.099 LOAD: AVG 0.29663 MAX 0.322762 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3748.25 MB LDB: TIME 140.103 LOAD: AVG 0.29663 MAX 0.312705 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3748.25 MB LDB: ============== END OF LOAD BALANCING =============== 140.105 LDB: =============== DONE WITH MIGRATION ================ 140.107 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 -256.142 148.728 108.214 148.728 -220.855 227.517 108.214 227.517 -268.012 GPRESSURE: 16500 -406.222 52.9612 -116.956 137.835 -118.727 58.8188 149.561 413.305 -229.504 PRESSAVG: 16500 -10.5143 -25.0488 40.0866 -25.0488 7.33397 9.93758 40.0866 9.93758 4.84288 GPRESSAVG: 16500 -11.642 -22.0243 40.169 -25.8747 7.80501 11.1595 38.6443 11.6209 4.28765 TIMING: 16500 CPU: 141.472, 0.00855495/step Wall: 141.472, 0.00855495/step, 0.198427 hours remaining, 3754.253906 MB of memory in use. ENERGY: 16500 1847.6293 10236.5285 6879.0902 85.7637 -67828.2687 -626.8455 0.0000 0.0000 21784.3720 -27621.7304 307.8978 -49406.1024 -27470.4974 308.8862 -248.3362 -251.4842 310477.2511 0.5542 0.1502 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 517.459 112.957 -410.407 112.957 21.4986 459.69 -410.407 459.69 1361.36 GPRESSURE: 17000 571.281 97.8053 -441.137 196.834 -12.8972 387.637 -179.915 93.5207 1358.5 PRESSAVG: 17000 -12.0397 16.2049 -14.1444 16.2049 -14.2701 -31.507 -14.1444 -31.507 -1.62318 GPRESSAVG: 17000 -12.4081 15.9465 -15.0741 13.9201 -15.8678 -30.8138 -11.5233 -31.6241 -2.58742 TIMING: 17000 CPU: 145.675, 0.00840669/step Wall: 145.675, 0.00840669/step, 0.193821 hours remaining, 3754.253906 MB of memory in use. ENERGY: 17000 1846.1842 10252.1902 6847.6085 83.1995 -67949.2784 -476.9012 0.0000 0.0000 21935.4724 -27461.5247 310.0335 -49396.9971 -27289.1234 308.4214 633.4402 638.9615 310271.3494 -9.3110 -10.2878 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 217.517 -218.019 90.6328 -218.019 440.098 -154.58 90.6328 -154.58 679.001 GPRESSURE: 17500 368.702 -83.6398 -72.1884 -290.42 429.707 -260.473 -72.8943 128.888 607.917 PRESSAVG: 17500 -2.12712 43.8555 29.3955 43.8555 -3.07072 13.5393 29.3955 13.5393 17.8186 GPRESSAVG: 17500 -3.02106 42.5115 29.3359 44.7455 -3.34981 14.9919 29.3217 15.4683 19.4305 TIMING: 17500 CPU: 149.949, 0.00854701/step Wall: 149.949, 0.00854701/step, 0.195869 hours remaining, 3754.253906 MB of memory in use. ENERGY: 17500 1876.7762 10278.8954 6881.5532 72.1771 -68016.4116 -455.3968 0.0000 0.0000 21955.4564 -27406.9502 310.3159 -49362.4066 -27226.2970 309.3228 445.5387 468.7755 308648.4751 4.2069 4.3532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 153.332 LDB: ============== END OF LOAD BALANCING =============== 153.333 LDB: =============== DONE WITH MIGRATION ================ 153.334 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 153.672 LDB: Largest compute 952 load 0.037970 is 12.7% of average load 0.297994 LDB: Average compute 0.010192 is 3.4% of average load 0.297994 LDB: TIME 153.675 LOAD: AVG 0.297994 MAX 0.321243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 153.677 LOAD: AVG 0.297994 MAX 0.321243 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 153.682 LOAD: AVG 0.297994 MAX 0.314169 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 153.684 LDB: =============== DONE WITH MIGRATION ================ 153.686 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 77.3398 221.633 187.231 221.633 -98.0838 309.428 187.231 309.428 -975.207 GPRESSURE: 18000 266.986 50.309 247.331 173.662 -328.847 324.715 78.4056 117.639 -905.405 PRESSAVG: 18000 1.86506 26.5195 33.8656 26.5195 11.0538 24.5363 33.8656 24.5363 -14.1542 GPRESSAVG: 18000 3.71127 25.0233 34.697 26.4136 11.0668 25.0333 32.5406 23.8584 -13.2018 TIMING: 18000 CPU: 154.215, 0.00853287/step Wall: 154.215, 0.00853287/step, 0.19436 hours remaining, 3754.253906 MB of memory in use. ENERGY: 18000 1881.7991 10262.7747 6855.8082 96.0509 -67851.6130 -584.3522 0.0000 0.0000 22021.7294 -27317.8030 311.2526 -49339.5324 -27033.8192 309.6031 -331.9835 -322.4223 310436.1505 -0.4118 0.5254 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 248.73 132.544 -465.493 132.544 498.652 367.113 -465.493 367.113 29.6667 GPRESSURE: 18500 154.13 53.9721 -470.34 297.991 574.295 307.843 -301.417 388.224 133.299 PRESSAVG: 18500 5.66128 2.84789 48.2012 2.84789 3.95272 45.3608 48.2012 45.3608 5.4176 GPRESSAVG: 18500 6.22695 4.36489 49.2836 5.08435 2.27586 45.186 48.1001 46.208 4.20293 TIMING: 18500 CPU: 158.497, 0.00856422/step Wall: 158.497, 0.00856421/step, 0.193884 hours remaining, 3754.253906 MB of memory in use. ENERGY: 18500 1831.9096 10204.4211 6891.5936 88.3254 -67815.7115 -596.3978 0.0000 0.0000 21935.4013 -27460.4583 310.0325 -49395.8596 -27380.5523 311.2264 259.0160 287.2416 311301.7797 5.0105 4.2352 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 -358.898 -311.611 -238.648 -311.611 276.847 -358.478 -238.648 -358.478 307.935 GPRESSURE: 19000 -395.12 -294.448 -303.704 -153.252 316.243 -107.66 -187.394 -148.115 294.584 PRESSAVG: 19000 5.64531 18.2613 23.072 18.2613 11.2308 20.9886 23.072 20.9886 18.3496 GPRESSAVG: 19000 2.92448 17.2326 23.6291 17.7621 10.9753 19.6124 23.3964 20.5097 19.6423 TIMING: 19000 CPU: 162.748, 0.00850105/step Wall: 162.748, 0.00850105/step, 0.191274 hours remaining, 3754.253906 MB of memory in use. ENERGY: 19000 1820.3928 10302.9557 6842.6008 77.5120 -67715.8326 -560.2356 0.0000 0.0000 22001.9899 -27230.6169 310.9736 -49232.6069 -27022.2202 310.0581 75.2945 71.9021 310981.1720 11.7419 11.1807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 166.998 LDB: ============== END OF LOAD BALANCING =============== 166.998 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 167 LDB: ============= START OF LOAD BALANCING ============== 167.343 LDB: Largest compute 952 load 0.041017 is 13.8% of average load 0.297796 LDB: Average compute 0.010184 is 3.4% of average load 0.297796 LDB: TIME 167.347 LOAD: AVG 0.297796 MAX 0.326297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 167.348 LOAD: AVG 0.297796 MAX 0.326297 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 167.354 LOAD: AVG 0.297796 MAX 0.313951 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 167.357 LDB: =============== DONE WITH MIGRATION ================ 167.359 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 -24.9958 150.922 153.719 150.922 1191.54 -36.9111 153.719 -36.9111 1283.18 GPRESSURE: 19500 130.817 197.516 377.005 165.484 1073.89 -255.413 161.235 -185.497 1278.28 PRESSAVG: 19500 6.89039 -24.2741 58.3921 -24.2741 -0.308911 -61.0358 58.3921 -61.0358 -6.52136 GPRESSAVG: 19500 7.22049 -23.3369 59.9994 -24.8545 -0.0853629 -63.0175 58.2242 -62.5983 -6.49223 TIMING: 19500 CPU: 167.025, 0.00855319/step Wall: 167.025, 0.00855319/step, 0.191259 hours remaining, 3754.253906 MB of memory in use. ENERGY: 19500 1831.1869 10217.8768 6866.8790 73.4341 -68107.8742 -166.6398 0.0000 0.0000 21942.1750 -27342.9622 310.1282 -49285.1373 -27223.0535 310.8629 816.5747 827.6619 310275.5436 0.0200 0.2143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 -448.43 242.637 112.484 242.637 -379.436 -68.1252 112.484 -68.1252 537.954 GPRESSURE: 20000 -488.723 91.2193 -37.6589 190.686 -327.875 -66.432 374.148 90.6074 497.2 PRESSAVG: 20000 13.2011 -2.61826 49.443 -2.61826 -8.04923 -10.9648 49.443 -10.9648 -1.435 GPRESSAVG: 20000 13.6078 -2.4176 48.7862 -3.17797 -5.93855 -12.1089 50.4192 -10.9532 -2.12978 TIMING: 20000 CPU: 171.265, 0.00848041/step Wall: 171.265, 0.00848041/step, 0.188454 hours remaining, 3754.253906 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 1894.8799 10285.9685 6810.2632 73.7032 -67848.4008 -528.4592 0.0000 0.0000 21976.2844 -27335.7608 310.6103 -49312.0452 -27232.8447 310.4204 -96.6373 -106.4659 310519.0732 1.2390 1.8465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 100.813 -81.6493 328.13 -81.6493 522.78 -147.489 328.13 -147.489 1053.75 GPRESSURE: 20500 62.6535 -176.789 382.235 -49.6397 557.203 -132.882 83.3604 -133.06 1087.28 PRESSAVG: 20500 -0.628995 43.86 -63.1502 43.86 5.7502 -101.54 -63.1502 -101.54 4.29925 GPRESSAVG: 20500 3.35651 42.4857 -63.73 45.047 5.02781 -101.125 -64.5946 -102.58 3.67915 TIMING: 20500 CPU: 175.533, 0.00853689/step Wall: 175.533, 0.00853689/step, 0.188523 hours remaining, 3754.253906 MB of memory in use. ENERGY: 20500 1848.5537 10349.2565 6838.4362 75.5292 -67864.6040 -530.6076 0.0000 0.0000 21756.7719 -27526.6640 307.5077 -49283.4359 -27428.3162 309.3629 559.1159 569.0462 310583.9769 3.1402 4.0212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 180.627 LDB: ============== END OF LOAD BALANCING =============== 180.627 LDB: =============== DONE WITH MIGRATION ================ 180.628 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 180.967 LDB: Largest compute 142 load 0.039009 is 13.1% of average load 0.297400 LDB: Average compute 0.010192 is 3.4% of average load 0.297400 LDB: TIME 180.97 LOAD: AVG 0.2974 MAX 0.328682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 180.972 LOAD: AVG 0.2974 MAX 0.328682 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 180.976 LOAD: AVG 0.2974 MAX 0.313473 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 180.978 LDB: =============== DONE WITH MIGRATION ================ 180.98 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 241.912 -481.453 -266.926 -481.453 584.669 -177.521 -266.926 -177.521 -428.208 GPRESSURE: 21000 284.702 -567.12 -390.814 -148.718 430.766 -256.638 103.25 -25.9352 -230.073 PRESSAVG: 21000 -3.15955 23.094 -55.7203 23.094 2.79685 7.49406 -55.7203 7.49406 -4.20943 GPRESSAVG: 21000 -2.8435 22.251 -56.564 24.3764 1.51389 7.70547 -52.2636 4.78955 -4.068 TIMING: 21000 CPU: 179.804, 0.00854208/step Wall: 179.804, 0.00854208/step, 0.187451 hours remaining, 3754.253906 MB of memory in use. ENERGY: 21000 1854.1285 10259.0716 6892.8617 80.0968 -67827.5955 -681.3739 0.0000 0.0000 21948.8049 -27474.0058 310.2219 -49422.8107 -27374.7524 310.4066 132.7909 161.7983 310442.6771 -1.5240 -1.7992 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 326.11 0.0823496 143.581 0.0823496 -199.943 -111.563 143.581 -111.563 -760.23 GPRESSURE: 21500 399.052 -49.3275 104.377 -39.7831 -217.542 36.7028 229.01 -218.843 -707.139 PRESSAVG: 21500 -6.05377 58.4457 15.5945 58.4457 -0.971975 24.6625 15.5945 24.6625 4.94924 GPRESSAVG: 21500 -4.70488 56.1395 15.6222 57.8348 -0.507036 24.8176 14.2839 24.2768 4.5358 TIMING: 21500 CPU: 184.048, 0.00848757/step Wall: 184.048, 0.00848757/step, 0.185076 hours remaining, 3754.253906 MB of memory in use. ENERGY: 21500 1885.7625 10408.5900 6789.0264 79.3383 -67757.8137 -773.9129 0.0000 0.0000 22066.8822 -27302.1273 311.8908 -49369.0094 -27073.6282 309.2631 -211.3544 -175.2094 310208.2960 -0.6922 -0.2254 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 -435.239 -132.489 -154.91 -132.489 628.511 528.782 -154.91 528.782 479.132 GPRESSURE: 22000 -495.376 -89.6304 57.2843 101.513 735.385 520.459 -132.353 612.21 427.987 PRESSAVG: 22000 1.12931 12.7823 40.2587 12.7823 6.51567 49.1971 40.2587 49.1971 -0.957554 GPRESSAVG: 22000 1.99088 11.8092 39.4917 12.2163 6.33844 46.8297 40.3065 49.6695 -0.949997 TIMING: 22000 CPU: 188.289, 0.00848182/step Wall: 188.289, 0.00848182/step, 0.183773 hours remaining, 3754.253906 MB of memory in use. ENERGY: 22000 1891.4563 10315.5141 6876.2054 98.4290 -67741.5791 -683.2253 0.0000 0.0000 21952.5544 -27290.6452 310.2749 -49243.1996 -27161.8845 310.5703 224.1345 222.6654 310002.9747 2.2291 2.4598 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 -53.9982 -30.8738 143.351 -30.8738 -981.914 -88.8014 143.351 -88.8014 -1010.06 GPRESSURE: 22500 -137.828 -35.3975 201.824 13.39 -759.309 -64.2642 58.8028 207.902 -1012.39 PRESSAVG: 22500 -4.45145 30.8196 37.7403 30.8196 11.6333 46.3696 37.7403 46.3696 20.9631 GPRESSAVG: 22500 -5.00174 32.2637 41.4013 29.7568 12.64 44.5591 38.6793 47.7332 20.7974 TIMING: 22500 CPU: 192.52, 0.00846255/step Wall: 192.52, 0.00846255/step, 0.18218 hours remaining, 3754.253906 MB of memory in use. ENERGY: 22500 1949.5521 10503.3766 6870.4690 86.5530 -67798.9471 -530.4032 0.0000 0.0000 21986.6803 -26932.7193 310.7572 -48919.3996 -26616.7399 310.1371 -681.9911 -636.5087 310368.2237 9.3816 9.4785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 194.221 LDB: ============== END OF LOAD BALANCING =============== 194.221 LDB: =============== DONE WITH MIGRATION ================ 194.222 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.559 LDB: Largest compute 850 load 0.038564 is 12.9% of average load 0.297800 LDB: Average compute 0.010202 is 3.4% of average load 0.297800 LDB: TIME 194.562 LOAD: AVG 0.2978 MAX 0.326226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 194.564 LOAD: AVG 0.2978 MAX 0.326226 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 194.567 LOAD: AVG 0.2978 MAX 0.313999 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 194.569 LDB: =============== DONE WITH MIGRATION ================ 194.571 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 772.253 -44.1042 240.283 -44.1042 -233.37 89.2938 240.283 89.2938 233.402 GPRESSURE: 23000 752.319 111.734 246.032 31.5558 -257.283 124.677 44.8884 -73.065 322.73 PRESSAVG: 23000 -2.83275 -39.3059 56.5884 -39.3059 -15.725 36.4304 56.5884 36.4304 5.26436 GPRESSAVG: 23000 -3.51296 -39.473 56.4641 -38.4332 -15.4557 34.1662 57.0172 37.3298 7.5212 TIMING: 23000 CPU: 196.807, 0.00857405/step Wall: 196.807, 0.00857404/step, 0.183389 hours remaining, 3754.253906 MB of memory in use. ENERGY: 23000 1857.4730 10316.4501 6901.3055 80.9002 -67826.0351 -625.0866 0.0000 0.0000 21822.6841 -27472.3089 308.4393 -49294.9929 -27414.9724 312.4608 257.4284 272.5885 310165.8618 -4.4311 -3.8158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -99.1687 112.926 50.8492 112.926 686.279 -124.495 50.8492 -124.495 575.939 GPRESSURE: 23500 76.8328 212.168 -107.321 249.51 646.817 -46.3136 280.2 -151.191 540.533 PRESSAVG: 23500 1.13293 -6.43467 0.333458 -6.43467 8.92271 -5.6752 0.333458 -5.6752 15.8632 GPRESSAVG: 23500 2.73831 -4.94332 -0.818763 -6.43151 5.61796 -5.37995 0.681174 -5.52143 14.2235 TIMING: 23500 CPU: 201.125, 0.00863592/step Wall: 201.125, 0.00863592/step, 0.183513 hours remaining, 3754.253906 MB of memory in use. ENERGY: 23500 1915.3988 10274.5595 6874.6234 72.8750 -67844.6270 -678.4101 0.0000 0.0000 22044.6026 -27340.9778 311.5759 -49385.5804 -27012.7321 308.8329 387.6831 421.3942 310463.7330 8.6396 7.5266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 -417.079 -408.273 -456.005 -408.273 -638.094 341.573 -456.005 341.573 373.527 GPRESSURE: 24000 -326.652 -358.29 -258.377 -339.459 -498.405 396.687 -311.702 190.923 225.297 PRESSAVG: 24000 -2.4589 42.5336 -38.1276 42.5336 10.8569 34.6978 -38.1276 34.6978 2.23021 GPRESSAVG: 24000 -2.59661 42.4952 -37.9719 42.1687 10.4967 34.4105 -36.7684 35.9982 3.16952 TIMING: 24000 CPU: 205.399, 0.00854722/step Wall: 205.399, 0.00854722/step, 0.180441 hours remaining, 3754.253906 MB of memory in use. ENERGY: 24000 1892.0838 10343.2397 6827.6700 103.5740 -67632.4385 -766.0770 0.0000 0.0000 21900.9530 -27330.9949 309.5456 -49231.9480 -27142.4214 310.0882 -227.2153 -199.9201 312139.2974 3.5427 3.6899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 207.951 LDB: ============== END OF LOAD BALANCING =============== 207.951 LDB: =============== DONE WITH MIGRATION ================ 207.952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 208.291 LDB: Largest compute 3128 load 0.038331 is 12.9% of average load 0.298196 LDB: Average compute 0.010209 is 3.4% of average load 0.298196 LDB: TIME 208.294 LOAD: AVG 0.298196 MAX 0.323709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 208.296 LOAD: AVG 0.298196 MAX 0.323709 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 208.3 LOAD: AVG 0.298196 MAX 0.314541 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 208.303 LDB: =============== DONE WITH MIGRATION ================ 208.306 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 -233.998 -183.117 279.449 -183.117 -75.9442 -281 279.449 -281 -660.71 GPRESSURE: 24500 -239.89 -310.681 392.362 -208.984 -13.2474 -107.732 390.064 -222.795 -744.972 PRESSAVG: 24500 2.15871 -3.04779 -5.8553 -3.04779 10.4103 11.4047 -5.8553 11.4047 7.24411 GPRESSAVG: 24500 2.29899 -2.09114 -4.8324 -1.92533 10.1428 11.2857 -3.73995 11.7357 6.72952 TIMING: 24500 CPU: 209.685, 0.00857141/step Wall: 209.685, 0.00857141/step, 0.179762 hours remaining, 3754.253906 MB of memory in use. ENERGY: 24500 1879.6536 10395.9535 6880.7082 85.1426 -67879.1069 -827.4898 0.0000 0.0000 21946.7441 -27518.3947 310.1928 -49465.1388 -27423.3903 309.9267 -323.5509 -332.7030 309278.8104 6.6044 6.3904 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 -125.196 187.184 -289.68 187.184 423.222 58.9361 -289.68 58.9361 686.282 GPRESSURE: 25000 -166.13 142.775 -171.706 -84.1258 462.444 15.9963 -67.3413 -20.1404 712.939 PRESSAVG: 25000 0.0414204 39.2111 -5.07956 39.2111 12.1487 -16.3608 -5.07956 -16.3608 0.112824 GPRESSAVG: 25000 -1.37768 39.7175 -4.63893 38.5444 11.4453 -13.0433 -8.06613 -16.1864 -0.443151 TIMING: 25000 CPU: 214.041, 0.00871286/step Wall: 214.041, 0.00871286/step, 0.181518 hours remaining, 3754.253906 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 1898.9328 10332.9533 6831.4126 90.3443 -68093.5226 -468.0187 0.0000 0.0000 21872.7114 -27535.1869 309.1464 -49407.8983 -27381.8812 309.4851 328.1028 336.4180 310489.2295 4.1010 3.2082 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 551.656 410.477 92.5669 410.477 -422.668 37.3687 92.5669 37.3687 1197.82 GPRESSURE: 25500 626.56 396.594 -54.0182 395.351 -430.469 199.884 192.22 -59.4673 1271.3 PRESSAVG: 25500 5.07681 34.5125 -43.982 34.5125 0.51049 36.7161 -43.982 36.7161 28.4065 GPRESSAVG: 25500 1.3174 35.6883 -44.3939 35.3861 1.49893 37.0119 -46.0404 33.4516 29.0712 TIMING: 25500 CPU: 218.453, 0.00882314/step Wall: 218.453, 0.00882314/step, 0.18259 hours remaining, 3754.253906 MB of memory in use. ENERGY: 25500 1839.6117 10482.1943 6854.2586 86.0956 -67595.8813 -725.6971 0.0000 0.0000 21804.7144 -27254.7038 308.1854 -49059.4182 -27048.0097 310.1894 442.2705 489.1319 310918.1208 11.3313 10.6292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 221.899 LDB: ============== END OF LOAD BALANCING =============== 221.899 LDB: =============== DONE WITH MIGRATION ================ 221.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 222.24 LDB: Largest compute 2920 load 0.038770 is 13.1% of average load 0.296674 LDB: Average compute 0.010184 is 3.4% of average load 0.296674 LDB: TIME 222.244 LOAD: AVG 0.296674 MAX 0.331005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 222.246 LOAD: AVG 0.296674 MAX 0.331005 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 222.251 LOAD: AVG 0.296674 MAX 0.31284 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 222.253 LDB: =============== DONE WITH MIGRATION ================ 222.255 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 -495.551 -38.3997 5.47533 -38.3997 -127.42 219.009 5.47533 219.009 -725.331 GPRESSURE: 26000 -507.379 69.1088 114.208 -170.352 -195.199 226.914 -65.4499 356.779 -587.431 PRESSAVG: 26000 11.167 50.1579 8.29238 50.1579 -6.50554 -28.2507 8.29238 -28.2507 0.00536773 GPRESSAVG: 26000 11.2045 49.7332 9.8721 48.9464 -5.1577 -26.676 8.20781 -29.8167 1.22877 TIMING: 26000 CPU: 222.769, 0.00863208/step Wall: 222.769, 0.00863208/step, 0.177437 hours remaining, 3754.253906 MB of memory in use. ENERGY: 26000 1880.9255 10456.0660 6861.9317 72.8956 -67644.0575 -769.5814 0.0000 0.0000 21895.6596 -27246.1605 309.4708 -49141.8201 -27071.8445 309.8055 -449.4342 -430.0030 312376.8742 1.5556 2.4252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 -379.57 -105.937 95.3191 -105.937 78.9484 53.0908 95.3191 53.0908 -370.632 GPRESSURE: 26500 -361.569 -40.482 62.9121 -54.9753 26.5348 171.352 17.2245 -47.19 -247.371 PRESSAVG: 26500 15.8766 35.4662 -30.5687 35.4662 -0.876752 -33.2114 -30.5687 -33.2114 13.4716 GPRESSAVG: 26500 16.6644 33.8565 -28.1931 34.8866 0.086129 -31.2956 -29.0167 -31.2902 13.5973 TIMING: 26500 CPU: 227.06, 0.00858345/step Wall: 227.06, 0.00858345/step, 0.175246 hours remaining, 3754.253906 MB of memory in use. ENERGY: 26500 1864.8058 10389.8629 6953.1072 83.1979 -67661.6843 -763.7120 0.0000 0.0000 21949.7776 -27184.6447 310.2357 -49134.4224 -26949.0379 310.8120 -223.7513 -194.1350 310275.6303 9.4905 10.1159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 -168.184 80.622 -163.758 80.622 -429.151 -326.234 -163.758 -326.234 -388.473 GPRESSURE: 27000 -270.164 36.7977 -120.544 62.5519 -338.148 -248.385 -289.232 -377.271 -271.712 PRESSAVG: 27000 -0.424948 -23.9284 -18.2683 -23.9284 -1.07786 27.3923 -18.2683 27.3923 12.2772 GPRESSAVG: 27000 0.68067 -24.0834 -18.6413 -23.5832 -2.15464 27.0628 -19.117 29.2613 15.2392 TIMING: 27000 CPU: 231.421, 0.00872046/step Wall: 231.421, 0.00872046/step, 0.176832 hours remaining, 3754.253906 MB of memory in use. ENERGY: 27000 1881.0363 10354.3743 6876.5896 80.3908 -67541.6319 -832.5531 0.0000 0.0000 22085.5005 -27096.2936 312.1540 -49181.7940 -26830.6693 310.3631 -328.6024 -293.3410 311025.2664 3.5915 4.5884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 235.704 LDB: ============== END OF LOAD BALANCING =============== 235.704 LDB: =============== DONE WITH MIGRATION ================ 235.706 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 236.057 LDB: Largest compute 3312 load 0.038400 is 12.9% of average load 0.297645 LDB: Average compute 0.010202 is 3.4% of average load 0.297645 LDB: TIME 236.059 LOAD: AVG 0.297645 MAX 0.337622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 236.062 LOAD: AVG 0.297645 MAX 0.337622 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 236.067 LOAD: AVG 0.297645 MAX 0.313711 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 236.069 LDB: =============== DONE WITH MIGRATION ================ 236.071 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 358.652 -202.017 319.776 -202.017 152.851 688.357 319.776 688.357 -110.565 GPRESSURE: 27500 364.04 -302.92 350.475 -67.4498 221.134 557.976 275.793 620.142 -114.322 PRESSAVG: 27500 3.87753 10.6833 -32.0679 10.6833 10.1463 -77.7301 -32.0679 -77.7301 18.1465 GPRESSAVG: 27500 3.95621 9.37835 -30.8731 9.91838 8.83447 -79.8086 -32.3554 -75.8894 19.2675 TIMING: 27500 CPU: 235.747, 0.00865204/step Wall: 235.747, 0.00865204/step, 0.174242 hours remaining, 3754.253906 MB of memory in use. ENERGY: 27500 1892.9093 10241.0727 6901.1902 89.9977 -67791.8627 -630.8895 0.0000 0.0000 22104.4697 -27193.1127 312.4221 -49297.5824 -26909.5119 310.6558 133.6460 156.9507 310769.0241 10.7234 10.6861 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 50.9042 505.989 -63.6871 505.989 371.256 -38.2985 -63.6871 -38.2985 -428.593 GPRESSURE: 28000 209.534 208.913 125.697 473.95 314.11 -37.5841 -145.341 -46.1604 -508.751 PRESSAVG: 28000 2.71354 -36.7939 0.797096 -36.7939 10.6523 -41.2284 0.797096 -41.2284 5.90002 GPRESSAVG: 28000 2.82311 -37.8803 -1.69 -33.8391 10.1996 -41.0815 1.45181 -39.5747 4.02231 TIMING: 28000 CPU: 240.019, 0.00854523/step Wall: 240.019, 0.00854523/step, 0.170905 hours remaining, 3754.253906 MB of memory in use. ENERGY: 28000 1858.8322 10339.3720 6912.8065 80.7783 -68073.2304 -489.6892 0.0000 0.0000 21923.4253 -27447.7052 309.8632 -49371.1305 -27327.2022 309.9415 -2.1444 4.9643 310442.3689 6.4219 5.6817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 558.064 65.5627 -144.821 65.5627 66.15 44.4027 -144.821 44.4027 163.974 GPRESSURE: 28500 411.038 99.9708 -220.084 195.118 64.3891 114.165 -244.195 10.5732 235.815 PRESSAVG: 28500 -3.98008 -25.9339 48.5668 -25.9339 -10.2874 -34.2113 48.5668 -34.2113 3.70828 GPRESSAVG: 28500 -5.46391 -26.5911 46.1987 -24.8738 -9.97692 -34.8893 48.5054 -34.371 2.29193 TIMING: 28500 CPU: 244.253, 0.00846793/step Wall: 244.253, 0.00846793/step, 0.168183 hours remaining, 3754.253906 MB of memory in use. ENERGY: 28500 1815.6048 10173.2351 6875.4372 78.9512 -67875.4902 -525.5126 0.0000 0.0000 21906.8475 -27550.9270 309.6289 -49457.7746 -27360.7675 308.5813 262.7292 237.0809 311381.9393 -3.5197 -4.3830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 249.341 LDB: ============== END OF LOAD BALANCING =============== 249.341 LDB: =============== DONE WITH MIGRATION ================ 249.342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 249.683 LDB: Largest compute 142 load 0.039057 is 13.1% of average load 0.297837 LDB: Average compute 0.010195 is 3.4% of average load 0.297837 LDB: TIME 249.686 LOAD: AVG 0.297837 MAX 0.326536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 249.688 LOAD: AVG 0.297837 MAX 0.326536 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 249.692 LOAD: AVG 0.297837 MAX 0.314133 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 249.695 LDB: =============== DONE WITH MIGRATION ================ 249.698 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 -128.833 41.1388 35.4472 41.1388 138.527 193.221 35.4472 193.221 -599.726 GPRESSURE: 29000 20.6783 -76.0524 -61.6238 85.5223 -156.389 130.878 52.4471 335.018 -338.242 PRESSAVG: 29000 12.347 -30.3878 44.3112 -30.3878 2.68689 2.95437 44.3112 2.95437 21.0118 GPRESSAVG: 29000 10.2141 -29.5978 45.5652 -32.0634 2.16658 3.96798 43.9327 3.05027 21.4711 TIMING: 29000 CPU: 248.52, 0.00853302/step Wall: 248.52, 0.00853302/step, 0.16829 hours remaining, 3754.253906 MB of memory in use. ENERGY: 29000 1882.7239 10323.1329 6849.3019 89.9414 -67638.0834 -683.2240 0.0000 0.0000 21870.6531 -27305.5542 309.1173 -49176.2073 -27137.8707 309.1008 -196.6774 -157.9842 311958.1394 12.0153 11.2839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 449.438 -179.149 -146.741 -179.149 99.133 -30.5327 -146.741 -30.5327 219.367 GPRESSURE: 29500 513.297 76.8307 -37.1516 30.9696 131.78 -83.4189 -158.912 9.66814 273.017 PRESSAVG: 29500 -6.71557 1.40499 27.8604 1.40499 -11.9267 37.6806 27.8604 37.6806 12.0834 GPRESSAVG: 29500 -7.596 2.36812 26.6204 1.50557 -11.0386 36.9229 29.8621 38.1117 12.0587 TIMING: 29500 CPU: 252.749, 0.00845913/step Wall: 252.749, 0.00845913/step, 0.165658 hours remaining, 3754.253906 MB of memory in use. ENERGY: 29500 1839.6334 10331.9561 6901.0065 83.2987 -67805.1405 -547.0670 0.0000 0.0000 21915.8229 -27280.4900 309.7558 -49196.3128 -27050.3901 309.1378 255.9793 306.0313 311091.6995 -2.1863 -2.1920 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 -393.223 -0.190377 -141.982 -0.190377 -311.38 52.5643 -141.982 52.5643 -196.305 GPRESSURE: 30000 -364.276 64.4075 -215.594 -208.69 -399.111 172.53 -264.72 103.72 -139.404 PRESSAVG: 30000 -5.51344 30.602 38.1261 30.602 -12.4773 -6.75632 38.1261 -6.75632 -17.1692 GPRESSAVG: 30000 -3.45565 31.4651 38.1814 31.5132 -12.1099 -4.67824 35.0741 -7.65483 -16.9263 TIMING: 30000 CPU: 256.981, 0.00846274/step Wall: 256.981, 0.00846274/step, 0.164553 hours remaining, 3754.253906 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 1882.5011 10215.3436 6872.8495 85.7346 -67783.0300 -537.6203 0.0000 0.0000 21996.0406 -27268.1810 310.8895 -49264.2217 -27193.7633 310.3583 -300.3027 -300.9302 311776.8722 -11.7200 -10.8306 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 195.959 137.472 168.607 137.472 -359.058 56.083 168.607 56.083 87.5643 GPRESSURE: 30500 203.036 144.487 -151.182 40.3459 -302.723 131.034 146.26 96.9191 79.494 PRESSAVG: 30500 -6.67842 58.5048 2.81687 58.5048 -8.93119 39.7225 2.81687 39.7225 11.106 GPRESSAVG: 30500 -5.96215 57.5338 2.39655 60.9181 -9.62877 39.2785 2.07994 40.1619 11.28 TIMING: 30500 CPU: 261.26, 0.00855869/step Wall: 261.26, 0.00855869/step, 0.16523 hours remaining, 3754.253906 MB of memory in use. ENERGY: 30500 1869.3062 10422.6436 6884.6730 99.5922 -67821.6041 -800.7243 0.0000 0.0000 21898.4888 -27447.6246 309.5108 -49346.1134 -27270.7301 310.4927 -25.1780 -6.7308 309848.7685 -1.5012 -1.4370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 262.962 LDB: ============== END OF LOAD BALANCING =============== 262.963 LDB: =============== DONE WITH MIGRATION ================ 262.964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 263.311 LDB: Largest compute 2965 load 0.041910 is 14.0% of average load 0.299378 LDB: Average compute 0.010235 is 3.4% of average load 0.299378 LDB: TIME 263.314 LOAD: AVG 0.299378 MAX 0.332013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 263.316 LOAD: AVG 0.299378 MAX 0.332013 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 263.321 LOAD: AVG 0.299378 MAX 0.315761 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 263.323 LDB: =============== DONE WITH MIGRATION ================ 263.326 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 -582.165 -109.339 -296.285 -109.339 -9.29249 102.378 -296.285 102.378 -665.523 GPRESSURE: 31000 -525.109 -19.0679 -240.71 116.796 146.991 81.1597 -252.656 124.773 -816.561 PRESSAVG: 31000 -3.66553 49.1384 -40.506 49.1384 -5.61752 -40.6334 -40.506 -40.6334 22.5755 GPRESSAVG: 31000 -1.42523 47.8081 -40.7714 49.4304 -5.43495 -38.9806 -40.8629 -36.2892 22.2294 TIMING: 31000 CPU: 265.537, 0.00855416/step Wall: 265.537, 0.00855416/step, 0.163955 hours remaining, 3754.253906 MB of memory in use. ENERGY: 31000 1915.2552 10354.2414 6877.3175 86.0428 -67700.7800 -817.3963 0.0000 0.0000 22059.9177 -27225.4017 311.7924 -49285.3194 -26942.8808 308.7907 -418.9936 -398.2263 310237.2229 4.4308 5.1231 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 -115.742 144.207 445.17 144.207 -212.86 80.6998 445.17 80.6998 -501.393 GPRESSURE: 31500 -50.207 26.435 426.241 103.779 -303.522 42.4905 385.566 14.4994 -401.58 PRESSAVG: 31500 -0.0916842 44.1207 21.3818 44.1207 1.24873 -9.83923 21.3818 -9.83923 10.2777 GPRESSAVG: 31500 -0.325109 44.6989 23.319 43.404 1.46203 -10.3783 21.6814 -9.64403 10.5094 TIMING: 31500 CPU: 269.789, 0.00850339/step Wall: 269.789, 0.00850339/step, 0.161801 hours remaining, 3754.253906 MB of memory in use. ENERGY: 31500 1860.8143 10388.0698 6948.4016 83.7346 -67867.1634 -760.2382 0.0000 0.0000 21966.0482 -27380.3332 310.4656 -49346.3814 -27218.5663 311.0899 -276.6653 -251.7698 310526.6280 3.8116 3.8821 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 -606.718 -96.2899 216.197 -96.2899 -571.237 136.207 216.197 136.207 -530.983 GPRESSURE: 32000 -571.335 67.9603 192.021 -83.6253 -554.69 -27.9533 73.3428 276.744 -462.71 PRESSAVG: 32000 -3.64763 4.54669 -13.5086 4.54669 -18.1525 -36.9878 -13.5086 -36.9878 7.94947 GPRESSAVG: 32000 -4.7658 6.15578 -12.544 4.12016 -19.4191 -38.3731 -13.4072 -34.7051 10.2999 TIMING: 32000 CPU: 274.033, 0.00848826/step Wall: 274.033, 0.00848826/step, 0.160334 hours remaining, 3754.253906 MB of memory in use. ENERGY: 32000 1813.1147 10360.6774 6915.7985 77.2808 -67739.9283 -771.5024 0.0000 0.0000 21901.9598 -27442.5995 309.5598 -49344.5593 -27237.6118 310.2083 -569.6461 -529.5783 311321.2612 -4.6169 -4.6283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 276.58 LDB: ============== END OF LOAD BALANCING =============== 276.58 LDB: =============== DONE WITH MIGRATION ================ 276.582 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 276.922 LDB: Largest compute 143 load 0.038028 is 12.7% of average load 0.298364 LDB: Average compute 0.010190 is 3.4% of average load 0.298364 LDB: TIME 276.924 LOAD: AVG 0.298364 MAX 0.324939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 276.927 LOAD: AVG 0.298364 MAX 0.324939 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 276.93 LOAD: AVG 0.298364 MAX 0.314559 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 276.932 LDB: =============== DONE WITH MIGRATION ================ 276.935 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 -408.321 97.7635 -197.385 97.7635 -104.2 -95.7736 -197.385 -95.7736 465.266 GPRESSURE: 32500 -249.829 -69.6918 -198.938 139.977 -105.05 -117.793 -110.255 -64.782 386.264 PRESSAVG: 32500 -6.16293 0.465014 4.0515 0.465014 13.3666 -23.8944 4.0515 -23.8944 -12.9166 GPRESSAVG: 32500 -6.15431 3.08588 3.60097 -0.00462876 15.1951 -24.5399 6.33683 -24.4085 -14.2284 TIMING: 32500 CPU: 278.324, 0.00858143/step Wall: 278.324, 0.00858143/step, 0.160902 hours remaining, 3754.253906 MB of memory in use. ENERGY: 32500 1831.3423 10395.9327 6850.9443 80.5399 -67877.0170 -566.4391 0.0000 0.0000 21865.6581 -27419.0388 309.0467 -49284.6968 -27197.5277 308.9916 -15.7517 10.4616 311125.0373 -1.9043 -1.7292 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 -532.442 -0.744489 174.131 -0.744489 -16.1522 134.791 174.131 134.791 1.9172 GPRESSURE: 33000 -438.714 5.99633 162.773 -115.037 5.01623 -16.993 234.721 250.677 -14.2118 PRESSAVG: 33000 -1.51119 33.8915 20.3334 33.8915 -4.32071 -50.21 20.3334 -50.21 7.95542 GPRESSAVG: 33000 0.0878879 34.4987 20.0586 33.9114 -4.81112 -50.536 20.0932 -50.2576 6.0059 TIMING: 33000 CPU: 282.598, 0.00854801/step Wall: 282.598, 0.00854801/step, 0.159088 hours remaining, 3754.253906 MB of memory in use. ENERGY: 33000 1873.9375 10360.4498 6866.1257 76.2402 -68057.5987 -558.9000 0.0000 0.0000 21839.6908 -27600.0548 308.6797 -49439.7456 -27451.3208 308.1680 -182.2255 -149.3033 310843.3516 0.7078 0.4276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 438.638 -67.516 -184.651 -67.516 -147.412 -276.276 -184.651 -276.276 734.534 GPRESSURE: 33500 332.946 44.1783 -258.548 120.201 -131.898 -155.886 48.8581 -542.549 892.945 PRESSAVG: 33500 12.9553 16.9127 -24.2279 16.9127 -0.718471 -38.3793 -24.2279 -38.3793 -2.55844 GPRESSAVG: 33500 12.2262 17.7344 -24.9184 14.544 -0.164138 -40.4336 -25.6014 -37.8224 -0.274465 TIMING: 33500 CPU: 286.881, 0.00856588/step Wall: 286.881, 0.00856588/step, 0.158231 hours remaining, 3754.253906 MB of memory in use. ENERGY: 33500 1874.4553 10379.2322 6861.5778 82.4494 -68006.4901 -649.9950 0.0000 0.0000 21854.1274 -27604.6432 308.8838 -49458.7705 -27395.9631 308.9140 341.9198 364.6642 310761.3758 3.2261 3.9292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 290.288 LDB: ============== END OF LOAD BALANCING =============== 290.288 LDB: =============== DONE WITH MIGRATION ================ 290.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 290.634 LDB: Largest compute 2965 load 0.040973 is 13.7% of average load 0.299302 LDB: Average compute 0.010232 is 3.4% of average load 0.299302 LDB: TIME 290.637 LOAD: AVG 0.299302 MAX 0.329726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.25 MB LDB: TIME 290.639 LOAD: AVG 0.299302 MAX 0.329726 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: TIME 290.643 LOAD: AVG 0.299302 MAX 0.315598 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.25 MB LDB: ============== END OF LOAD BALANCING =============== 290.646 LDB: =============== DONE WITH MIGRATION ================ 290.648 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 153.704 -109.67 -222.477 -109.67 687.877 -182.432 -222.477 -182.432 152.612 GPRESSURE: 34000 153.49 -127.088 -202.122 -38.3119 735.221 -154.97 -167.856 -245.768 73.551 PRESSAVG: 34000 4.60146 -12.1833 -108.121 -12.1833 4.63248 -60.7272 -108.121 -60.7272 16.4561 GPRESSAVG: 34000 3.1074 -11.1657 -106.86 -11.2071 2.54296 -61.4585 -107.002 -59.9576 17.4162 TIMING: 34000 CPU: 291.164, 0.00856654/step Wall: 291.164, 0.00856654/step, 0.157053 hours remaining, 3754.253906 MB of memory in use. ENERGY: 34000 1821.6459 10278.8866 6825.2363 92.8548 -67843.4375 -730.4842 0.0000 0.0000 21861.7941 -27693.5040 308.9921 -49555.2981 -27602.4832 309.2392 331.3979 320.7541 310952.6721 8.5633 7.6889 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 -12.4129 264.151 94.264 264.151 766.241 11.555 94.264 11.555 1048.06 GPRESSURE: 34500 246.356 172.214 74.1176 413.54 642.442 -41.6227 -71.4579 -36.6094 989.776 PRESSAVG: 34500 16.3207 37.3247 -57.8367 37.3247 5.35586 19.4527 -57.8367 19.4527 12.8737 GPRESSAVG: 34500 18.8298 36.4064 -57.7908 38.1805 5.69309 20.4577 -59.854 17.2848 13.1056 TIMING: 34500 CPU: 295.448, 0.00856799/step Wall: 295.448, 0.00856799/step, 0.15589 hours remaining, 3754.253906 MB of memory in use. ENERGY: 34500 1861.9396 10284.1135 6925.6644 88.9580 -68033.6180 -537.5895 0.0000 0.0000 21859.3560 -27551.1760 308.9577 -49410.5320 -27377.4744 308.0199 600.6294 626.1915 309218.2773 11.5167 12.5428 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 -606.694 238.659 -432.802 238.659 -379.384 -125.789 -432.802 -125.789 -1226.17 GPRESSURE: 35000 -584.295 384.194 -418.138 264.115 -459.631 -15.7935 -374.065 -76.2246 -1163.35 PRESSAVG: 35000 -2.54152 -32.0354 -46.7503 -32.0354 -2.52968 -29.0028 -46.7503 -29.0028 2.5799 GPRESSAVG: 35000 -4.46319 -32.5427 -46.2442 -30.9801 -3.46981 -29.9679 -50.2302 -29.0556 3.55871 TIMING: 35000 CPU: 299.755, 0.0086136/step Wall: 299.755, 0.0086136/step, 0.155523 hours remaining, 3754.382812 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 1875.2942 10338.3094 6849.1553 73.9327 -67664.2723 -871.7314 0.0000 0.0000 21939.0609 -27460.2511 310.0842 -49399.3120 -27320.3246 309.2102 -737.4152 -735.7592 310412.8299 -0.8304 -1.4581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 304.04 LDB: ============== END OF LOAD BALANCING =============== 304.04 LDB: =============== DONE WITH MIGRATION ================ 304.042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 304.384 LDB: Largest compute 142 load 0.039216 is 13.1% of average load 0.298903 LDB: Average compute 0.010254 is 3.4% of average load 0.298903 LDB: TIME 304.387 LOAD: AVG 0.298903 MAX 0.331186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.38 MB LDB: TIME 304.39 LOAD: AVG 0.298903 MAX 0.331186 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.38 MB LDB: TIME 304.395 LOAD: AVG 0.298903 MAX 0.315207 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.38 MB LDB: ============== END OF LOAD BALANCING =============== 304.397 LDB: =============== DONE WITH MIGRATION ================ 304.399 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 -320.782 276.635 -356.16 276.635 443.528 -334.998 -356.16 -334.998 -472.713 GPRESSURE: 35500 -223.952 163.455 -296.155 261.132 398.655 -188.802 -237.814 -153.388 -483.879 PRESSAVG: 35500 -15.5566 -54.4593 -6.43081 -54.4593 2.06446 -53.8075 -6.43081 -53.8075 -11.2863 GPRESSAVG: 35500 -14.9793 -53.3679 -6.33031 -56.2078 1.48376 -54.4992 -7.22497 -53.9079 -11.4476 TIMING: 35500 CPU: 304.089, 0.00866965/step Wall: 304.089, 0.00866966/step, 0.155331 hours remaining, 3754.382812 MB of memory in use. ENERGY: 35500 1864.5053 10395.4932 6904.1060 91.9017 -67785.1372 -741.9800 0.0000 0.0000 22052.4608 -27218.6501 311.6870 -49271.1109 -26985.8165 309.8786 -116.6556 -103.0589 311242.8049 -8.2595 -8.3144 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 -603.088 125.149 -67.1838 125.149 -230.304 -94.1192 -67.1838 -94.1192 -495.4 GPRESSURE: 36000 -440.776 98.1928 -27.9888 215.581 -428.06 -54.8189 -129.833 -88.803 -413.483 PRESSAVG: 36000 -3.54178 38.4013 6.44574 38.4013 24.5793 -35.8838 6.44574 -35.8838 -0.994994 GPRESSAVG: 36000 -4.54103 38.6845 8.06914 38.0471 24.968 -34.3577 5.79757 -36.3102 -0.614988 TIMING: 36000 CPU: 308.349, 0.00851865/step Wall: 308.349, 0.00851865/step, 0.151443 hours remaining, 3754.382812 MB of memory in use. ENERGY: 36000 1829.8670 10201.7851 6840.2735 77.8305 -67640.3147 -834.1287 0.0000 0.0000 21978.3522 -27546.3352 310.6395 -49524.6874 -27450.0391 311.3105 -442.9309 -427.4398 311421.5048 6.6808 6.6040 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 -238.425 -274.733 -321.792 -274.733 -194.9 154.321 -321.792 154.321 -111.159 GPRESSURE: 36500 -80.9561 -164.227 -254.029 -81.1973 -240.226 311.836 -170.255 17.5766 -157.321 PRESSAVG: 36500 9.06163 1.68714 -60.7933 1.68714 2.08969 1.41013 -60.7933 1.41013 9.77212 GPRESSAVG: 36500 7.28771 2.31594 -61.1593 2.96589 2.94654 0.779078 -61.1985 3.6117 12.0963 TIMING: 36500 CPU: 312.585, 0.00847201/step Wall: 312.585, 0.008472/step, 0.149437 hours remaining, 3754.382812 MB of memory in use. ENERGY: 36500 1845.4787 10325.2200 6888.9586 76.9192 -67809.4198 -729.1267 0.0000 0.0000 21834.8575 -27567.1127 308.6114 -49401.9701 -27435.8324 309.1967 -181.4947 -159.5008 309485.9478 6.9745 7.4435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 317.693 LDB: ============== END OF LOAD BALANCING =============== 317.693 LDB: =============== DONE WITH MIGRATION ================ 317.694 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 318.032 LDB: Largest compute 2965 load 0.039428 is 13.2% of average load 0.297749 LDB: Average compute 0.010217 is 3.4% of average load 0.297749 LDB: TIME 318.036 LOAD: AVG 0.297749 MAX 0.32832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.38 MB LDB: TIME 318.038 LOAD: AVG 0.297749 MAX 0.32832 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.38 MB LDB: TIME 318.043 LOAD: AVG 0.297749 MAX 0.314039 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.38 MB LDB: ============== END OF LOAD BALANCING =============== 318.046 LDB: =============== DONE WITH MIGRATION ================ 318.048 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 487.713 202.353 -586.694 202.353 96.2797 -160.647 -586.694 -160.647 171.534 GPRESSURE: 37000 474.28 103.263 -502.831 95.2911 136.427 -167.358 -483.315 -68.2827 240.929 PRESSAVG: 37000 -4.4076 -0.0050723 -70.4774 -0.00507232 14.3749 10.4356 -70.4774 10.4356 4.47892 GPRESSAVG: 37000 -5.95603 -0.98173 -71.5227 -2.79004 15.665 9.27728 -67.8337 14.2646 5.35143 TIMING: 37000 CPU: 316.873, 0.00857718/step Wall: 316.873, 0.00857718/step, 0.150101 hours remaining, 3754.382812 MB of memory in use. ENERGY: 37000 1861.6662 10492.1937 6908.8065 90.1201 -67789.5528 -738.5442 0.0000 0.0000 22243.9943 -26931.3162 314.3941 -49175.3105 -26574.9967 309.4244 251.8424 283.8787 310590.6458 4.8154 5.0201 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 -408.932 225.798 -186.429 225.798 -1135.25 102.796 -186.429 102.796 -755.294 GPRESSURE: 37500 -485.514 192.197 -27.3914 143.953 -977.739 165.978 -60.0606 -133.809 -774.107 PRESSAVG: 37500 6.63459 34.0745 17.0336 34.0745 0.696807 17.3342 17.0336 17.3342 7.91933 GPRESSAVG: 37500 6.66631 32.9377 16.4964 35.4027 -0.49491 18.8187 15.7897 18.7238 7.38793 TIMING: 37500 CPU: 321.156, 0.0085656/step Wall: 321.156, 0.0085656/step, 0.148708 hours remaining, 3754.382812 MB of memory in use. ENERGY: 37500 1856.7048 10367.5572 6901.0194 83.2132 -67633.5952 -790.1235 0.0000 0.0000 21966.1019 -27249.1222 310.4664 -49215.2241 -27175.2540 312.7511 -766.4935 -745.7864 312081.4362 5.0836 4.5198 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 -88.7841 -7.83529 -150.908 -7.83529 150.548 80.807 -150.908 80.807 165.838 GPRESSURE: 38000 -75.1635 59.6955 40.2924 127.453 288.785 218.068 -82.4202 -93.6479 146.332 PRESSAVG: 38000 8.81923 41.3794 -38.587 41.3794 -3.36811 14.0415 -38.587 14.0415 -3.13054 GPRESSAVG: 38000 9.41776 41.6873 -40.0226 41.2312 -3.52367 14.667 -36.1799 13.3395 -2.73946 TIMING: 38000 CPU: 325.473, 0.00863361/step Wall: 325.473, 0.00863361/step, 0.14869 hours remaining, 3754.382812 MB of memory in use. ENERGY: 38000 1829.3408 10397.7630 6859.5199 85.2105 -67575.0619 -738.6088 0.0000 0.0000 21953.3896 -27188.4470 310.2867 -49141.8366 -26960.3687 310.3641 75.8675 119.9847 311536.4716 0.7735 1.0515 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 -783.702 114.155 27.8604 114.155 -885.302 -87.8477 27.8604 -87.8477 -1256.49 GPRESSURE: 38500 -852.135 247.972 -70.7495 -1.70168 -839.561 -189.773 37.9407 -267.865 -1087.73 PRESSAVG: 38500 6.72453 45.4034 -27.0161 45.4034 -18.4831 41.2265 -27.0161 41.2265 17.7839 GPRESSAVG: 38500 7.14291 43.4495 -27.2465 47.456 -19.7063 41.3378 -28.3204 40.6928 17.9764 TIMING: 38500 CPU: 329.813, 0.00867935/step Wall: 329.813, 0.00867935/step, 0.148272 hours remaining, 3754.382812 MB of memory in use. ENERGY: 38500 1911.1049 10215.9511 6835.2040 83.0581 -67525.8217 -868.6933 0.0000 0.0000 21934.9361 -27414.2608 310.0259 -49349.1969 -27222.4685 310.2453 -975.1659 -926.4745 312226.2802 2.0084 1.8043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 331.519 LDB: ============== END OF LOAD BALANCING =============== 331.519 LDB: =============== DONE WITH MIGRATION ================ 331.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 331.873 LDB: Largest compute 2965 load 0.039830 is 13.3% of average load 0.298842 LDB: Average compute 0.010213 is 3.4% of average load 0.298842 LDB: TIME 331.876 LOAD: AVG 0.298842 MAX 0.337181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.38 MB LDB: TIME 331.878 LOAD: AVG 0.298842 MAX 0.337181 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.38 MB LDB: TIME 331.883 LOAD: AVG 0.298842 MAX 0.315149 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.38 MB LDB: ============== END OF LOAD BALANCING =============== 331.886 LDB: =============== DONE WITH MIGRATION ================ 331.888 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 98.7842 46.5867 -211.925 46.5867 -224.858 -225.839 -211.925 -225.839 223.023 GPRESSURE: 39000 160 11.7321 -252.188 18.8209 -175.572 -139.721 183.48 -93.0777 142.211 PRESSAVG: 39000 4.09689 89.4628 -45.4962 89.4628 3.24907 37.136 -45.4962 37.136 1.05631 GPRESSAVG: 39000 4.9321 89.2157 -45.9378 89.3144 4.31693 36.0551 -44.6948 39.0422 1.01226 TIMING: 39000 CPU: 334.098, 0.00857006/step Wall: 334.098, 0.00857006/step, 0.145215 hours remaining, 3754.382812 MB of memory in use. ENERGY: 39000 1894.8575 10282.8858 6815.9385 86.5414 -67615.9479 -582.3678 0.0000 0.0000 22117.4886 -27000.6040 312.6061 -49118.0925 -26793.9384 310.4215 32.3164 42.2132 312228.7438 2.8008 3.4204 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 -374.175 218.795 -325.827 218.795 -842.329 -314.288 -325.827 -314.288 -366.984 GPRESSURE: 39500 -434.171 125.169 -319.165 194.674 -772.552 -119.023 -163.852 -234.951 -245.51 PRESSAVG: 39500 -11.2999 63.2423 35.0545 63.2423 13.5874 60.7742 35.0545 60.7742 -20.0169 GPRESSAVG: 39500 -10.0208 61.2435 34.8586 65.0378 11.321 61.4505 34.9563 60.3692 -20.0712 TIMING: 39500 CPU: 338.385, 0.00857544/step Wall: 338.385, 0.00857544/step, 0.144115 hours remaining, 3754.382812 MB of memory in use. ENERGY: 39500 1892.5298 10248.9312 6856.4406 77.1843 -67603.4424 -714.6060 0.0000 0.0000 21929.9466 -27313.0159 309.9554 -49242.9625 -27167.8036 310.3412 -527.8294 -484.0777 311190.2603 -5.9098 -6.2570 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 579.847 154.672 -317.084 154.672 -193.402 260.338 -317.084 260.338 305.957 GPRESSURE: 40000 549.227 115.228 -301.596 199.736 -121.131 260.301 -456.17 293.857 372.51 PRESSAVG: 40000 -0.204542 35.4119 12.974 35.4119 4.51838 112.183 12.974 112.183 -4.73059 GPRESSAVG: 40000 -0.37234 36.2681 14.4248 35.1464 4.01975 113.819 13.8306 110.682 -4.73339 TIMING: 40000 CPU: 342.688, 0.00860567/step Wall: 342.688, 0.00860567/step, 0.143428 hours remaining, 3754.382812 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 1863.6657 10484.3822 6927.1996 85.7869 -67705.6135 -578.4881 0.0000 0.0000 22102.3071 -26820.7601 312.3915 -48923.0671 -26618.0841 310.4748 230.8010 266.8687 311202.1500 -0.1389 -0.3620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 345.247 LDB: ============== END OF LOAD BALANCING =============== 345.248 LDB: =============== DONE WITH MIGRATION ================ 345.249 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 345.591 LDB: Largest compute 127 load 0.039329 is 13.2% of average load 0.297268 LDB: Average compute 0.010182 is 3.4% of average load 0.297268 LDB: TIME 345.594 LOAD: AVG 0.297268 MAX 0.325027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.38 MB LDB: TIME 345.596 LOAD: AVG 0.297268 MAX 0.325027 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.38 MB LDB: TIME 345.601 LOAD: AVG 0.297268 MAX 0.313543 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3754.38 MB LDB: ============== END OF LOAD BALANCING =============== 345.603 LDB: =============== DONE WITH MIGRATION ================ 345.606 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 42.3802 124.976 246.17 124.976 -1026.97 -60.3711 246.17 -60.3711 533.805 GPRESSURE: 40500 -16.4377 90.3305 108.054 86.1756 -759.638 74.5807 222.659 -86.5661 410.409 PRESSAVG: 40500 -14.953 90.7372 37.2755 90.7372 -13.9868 37.2075 37.2755 37.2075 -7.40835 GPRESSAVG: 40500 -14.6814 90.5995 36.4027 91.667 -15.38 37.8303 37.3398 38.2859 -7.845 TIMING: 40500 CPU: 347.021, 0.00866637/step Wall: 347.021, 0.00866637/step, 0.143236 hours remaining, 3760.382812 MB of memory in use. ENERGY: 40500 1897.1151 10328.8573 6868.2561 88.9364 -67522.4897 -690.9416 0.0000 0.0000 21882.6376 -27147.6288 309.2867 -49030.2664 -27078.4261 311.9921 -150.2629 -121.8890 311394.5559 -12.1160 -12.6355 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 -110.881 37.3339 75.0138 37.3339 758.895 142.17 75.0138 142.17 -592.441 GPRESSURE: 41000 -185.395 2.19675 72.3983 77.0602 596.551 144.474 -110.609 160.472 -321.354 PRESSAVG: 41000 -2.03332 9.58142 -34.9942 9.58142 14.448 -0.432163 -34.9942 -0.432163 0.332701 GPRESSAVG: 41000 -1.66445 10.8759 -34.7316 9.65879 14.5484 -1.49895 -35.6359 -0.0594767 1.43459 TIMING: 41000 CPU: 351.309, 0.00857591/step Wall: 351.309, 0.00857591/step, 0.14055 hours remaining, 3760.382812 MB of memory in use. ENERGY: 41000 1833.4010 10234.8078 6910.4961 88.2335 -67703.1054 -611.6432 0.0000 0.0000 21937.0533 -27310.7568 310.0558 -49247.8101 -27179.7993 310.6082 18.5244 29.9338 311534.0190 4.2491 4.7728 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 -186.514 14.4472 -288.16 14.4472 -613.108 158.654 -288.16 158.654 37.169 GPRESSURE: 41500 -313.135 8.55235 -241.262 81.4705 -388.716 182.927 -338.659 -6.48065 -1.52195 PRESSAVG: 41500 4.60087 44.7199 -6.83172 44.7199 -4.26067 5.73929 -6.83172 5.73929 1.97043 GPRESSAVG: 41500 4.17994 43.309 -6.70658 44.7834 -5.16393 6.10575 -7.51482 6.67244 3.0404 TIMING: 41500 CPU: 355.563, 0.00850826/step Wall: 355.563, 0.00850826/step, 0.138259 hours remaining, 3760.382812 MB of memory in use. ENERGY: 41500 1807.9369 10296.9885 6971.4381 98.4406 -67492.2416 -702.9637 0.0000 0.0000 21984.3189 -27036.0823 310.7239 -49020.4012 -26834.7826 310.3259 -254.1510 -234.4578 312316.1572 0.7702 0.6855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 358.955 LDB: ============== END OF LOAD BALANCING =============== 358.955 LDB: =============== DONE WITH MIGRATION ================ 358.956 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 359.296 LDB: Largest compute 2937 load 0.038037 is 12.8% of average load 0.296720 LDB: Average compute 0.010170 is 3.4% of average load 0.296720 LDB: TIME 359.299 LOAD: AVG 0.29672 MAX 0.323046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.38 MB LDB: TIME 359.302 LOAD: AVG 0.29672 MAX 0.323046 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3760.38 MB LDB: TIME 359.308 LOAD: AVG 0.29672 MAX 0.312777 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3760.38 MB LDB: ============== END OF LOAD BALANCING =============== 359.311 LDB: =============== DONE WITH MIGRATION ================ 359.314 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 -281.207 -32.9369 -71.4194 -32.9369 -127.556 78.8643 -71.4194 78.8643 -767.375 GPRESSURE: 42000 -330.212 -78.6431 -159.259 -96.9203 -148.315 62.5788 -4.12839 30.4627 -706.576 PRESSAVG: 42000 2.74291 61.0527 56.6386 61.0527 -9.80024 -17.5219 56.6386 -17.5219 1.60969 GPRESSAVG: 42000 3.30532 63.854 58.0288 62.2649 -9.23555 -18.4493 56.0772 -17.5127 1.67475 TIMING: 42000 CPU: 359.827, 0.00852639/step Wall: 359.827, 0.00852639/step, 0.13737 hours remaining, 3766.382812 MB of memory in use. ENERGY: 42000 1903.8376 10445.3762 6856.3123 82.8417 -67649.5928 -714.5671 0.0000 0.0000 21996.4772 -27079.3149 310.8957 -49075.7920 -26968.6226 312.2925 -392.0458 -395.0344 312060.2994 -1.8159 -1.4185 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 -39.4761 127.291 -0.142017 127.291 -287.346 133.664 -0.142017 133.664 -271.328 GPRESSURE: 42500 -118.806 81.7775 99.7782 29.3787 -73.8222 199.363 97.1129 47.881 -379.435 PRESSAVG: 42500 4.3389 72.9084 64.0394 72.9084 8.2568 -32.2067 64.0394 -32.2067 7.93304 GPRESSAVG: 42500 2.32443 71.9628 65.6783 73.1209 6.82104 -30.4677 62.4703 -33.1393 7.65188 TIMING: 42500 CPU: 364.097, 0.00854096/step Wall: 364.097, 0.00854096/step, 0.136418 hours remaining, 3766.382812 MB of memory in use. ENERGY: 42500 1897.3234 10505.5396 6886.0725 70.3315 -67608.0222 -778.8849 0.0000 0.0000 21920.1043 -27107.5358 309.8163 -49027.6401 -26988.0352 311.0367 -199.3834 -190.6878 309734.6498 6.8429 5.5991 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 10.6908 -310.308 -279.19 -310.308 110.549 150.83 -279.19 150.83 586.76 GPRESSURE: 43000 146.147 -446.504 -273.717 -274.085 -22.0763 8.52335 -269.188 238.475 607.692 PRESSAVG: 43000 -16.4615 38.4768 74.5089 38.4768 8.56407 -10.1051 74.5089 -10.1051 -4.94146 GPRESSAVG: 43000 -15.5708 38.3436 76.1068 36.2353 8.52606 -10.5675 71.9098 -9.32244 -4.8961 TIMING: 43000 CPU: 368.344, 0.00849304/step Wall: 368.344, 0.00849305/step, 0.134473 hours remaining, 3766.382812 MB of memory in use. ENERGY: 43000 1857.0659 10276.0533 6805.5765 77.4408 -67536.7536 -628.6277 0.0000 0.0000 21985.2422 -27164.0026 310.7369 -49149.2448 -27014.4303 310.8823 235.9999 243.9209 311965.7751 -4.2796 -3.9803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 372.573 LDB: ============== END OF LOAD BALANCING =============== 372.573 LDB: =============== DONE WITH MIGRATION ================ 372.574 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 372.914 LDB: Largest compute 1788 load 0.039575 is 13.3% of average load 0.297026 LDB: Average compute 0.010174 is 3.4% of average load 0.297026 LDB: TIME 372.916 LOAD: AVG 0.297026 MAX 0.329772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.38 MB LDB: TIME 372.919 LOAD: AVG 0.297026 MAX 0.329772 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3766.38 MB LDB: TIME 372.924 LOAD: AVG 0.297026 MAX 0.313226 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3766.38 MB LDB: ============== END OF LOAD BALANCING =============== 372.927 LDB: =============== DONE WITH MIGRATION ================ 372.93 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 780.076 -123.411 -385.685 -123.411 184.011 -113.159 -385.685 -113.159 271.471 GPRESSURE: 43500 909.137 -203.509 -293.992 -34.2016 115.526 15.827 -241.504 -278.897 322.519 PRESSAVG: 43500 -8.02356 3.90249 20.1137 3.90249 18.6556 -32.4278 20.1137 -32.4278 -15.8743 GPRESSAVG: 43500 -8.66313 3.90799 20.741 1.87796 18.7975 -31.7364 22.0937 -31.7333 -15.5527 TIMING: 43500 CPU: 372.601, 0.00851507/step Wall: 372.601, 0.00851507/step, 0.133639 hours remaining, 3766.382812 MB of memory in use. ENERGY: 43500 1902.3501 10380.0008 6850.8214 77.7644 -67964.0909 -419.4775 0.0000 0.0000 22116.8722 -27055.7595 312.5974 -49172.6317 -26827.4401 310.4962 411.8526 449.0609 310831.7519 -1.7474 -1.8061 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 22.562 31.0344 15.2339 31.0344 -307.958 -360.434 15.2339 -360.434 297.979 GPRESSURE: 44000 -22.9988 66.0599 -73.5638 -44.5165 -223.267 -286.691 -228.169 -438.794 376.525 PRESSAVG: 44000 -8.73331 -25.7457 13.1266 -25.7457 -0.61508 -35.696 13.1266 -35.696 10.3635 GPRESSAVG: 44000 -8.14363 -25.8462 11.1696 -25.6403 -0.8085 -35.4208 13.1096 -33.8673 11.012 TIMING: 44000 CPU: 376.847, 0.00849156/step Wall: 376.847, 0.00849156/step, 0.132091 hours remaining, 3772.382812 MB of memory in use. ENERGY: 44000 1904.2678 10376.2719 6883.9858 72.3047 -67832.2559 -497.0385 0.0000 0.0000 21803.9561 -27288.5081 308.1746 -49092.4642 -27118.4724 312.0674 4.1944 43.4198 310807.4937 0.3384 0.6866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 377.846 164.333 361.786 164.333 509.729 -242.098 361.786 -242.098 427.33 GPRESSURE: 44500 475.547 -118.484 376.328 276.794 520.549 -215.816 323.554 -252.417 334.04 PRESSAVG: 44500 -7.40272 -5.66792 15.5073 -5.66792 6.76572 -23.4704 15.5073 -23.4704 14.7335 GPRESSAVG: 44500 -4.43511 -5.82778 16.82 -5.92546 8.12931 -24.276 16.2553 -23.0709 15.5994 TIMING: 44500 CPU: 381.129, 0.00856417/step Wall: 381.129, 0.00856417/step, 0.132031 hours remaining, 3772.382812 MB of memory in use. ENERGY: 44500 1842.7821 10252.8388 6800.3245 83.0139 -67715.4970 -522.8455 0.0000 0.0000 21931.8198 -27327.5633 309.9818 -49259.3832 -27175.2421 310.6596 438.3019 443.3785 311098.3074 4.6988 6.4312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 386.242 LDB: ============== END OF LOAD BALANCING =============== 386.242 LDB: =============== DONE WITH MIGRATION ================ 386.243 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 386.583 LDB: Largest compute 2966 load 0.038203 is 12.8% of average load 0.299624 LDB: Average compute 0.010235 is 3.4% of average load 0.299624 LDB: TIME 386.587 LOAD: AVG 0.299624 MAX 0.325615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.38 MB LDB: TIME 386.588 LOAD: AVG 0.299624 MAX 0.325615 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.38 MB LDB: TIME 386.592 LOAD: AVG 0.299624 MAX 0.315887 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.38 MB LDB: ============== END OF LOAD BALANCING =============== 386.595 LDB: =============== DONE WITH MIGRATION ================ 386.598 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 103.755 -266.731 208.395 -266.731 -441.657 57.1117 208.395 57.1117 447.796 GPRESSURE: 45000 212.19 -495.948 278.784 -268.807 -350.308 132.372 121.189 270.894 329.604 PRESSAVG: 45000 1.09495 -37.4717 21.9972 -37.4717 4.30765 39.7931 21.9972 39.7931 -8.10214 GPRESSAVG: 45000 2.23327 -36.2629 21.4771 -36.9471 3.49812 41.3347 24.2958 38.5159 -8.87337 TIMING: 45000 CPU: 385.414, 0.00856997/step Wall: 385.414, 0.00856997/step, 0.13093 hours remaining, 3772.382812 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 1833.3952 10306.4562 6883.0410 78.2861 -67922.6456 -568.1936 0.0000 0.0000 22049.7556 -27339.9051 311.6487 -49389.6607 -27097.9874 309.5261 36.6311 63.8286 310186.2739 -0.8998 -1.0473 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 -362.897 -146.756 1.91211 -146.756 475.194 -191.655 1.91211 -191.655 -390.564 GPRESSURE: 45500 -324.209 27.8385 161.215 98.9032 574.608 -184.564 -41.4908 -325.719 -379.386 PRESSAVG: 45500 10.186 -49.8994 9.56572 -49.8994 7.26986 37.2844 9.56572 37.2844 8.71002 GPRESSAVG: 45500 9.23267 -47.3068 11.635 -50.4893 9.7106 36.1852 6.43067 34.9038 7.97992 TIMING: 45500 CPU: 389.681, 0.00853316/step Wall: 389.681, 0.00853316/step, 0.129183 hours remaining, 3772.382812 MB of memory in use. ENERGY: 45500 1864.9782 10392.3952 6868.5294 74.3136 -67673.7870 -773.0188 0.0000 0.0000 21817.3276 -27429.2617 308.3636 -49246.5894 -27288.5691 310.6142 -92.7552 -42.9959 310480.3465 8.7220 8.9744 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 335.823 313.264 -144.356 313.264 -56.5409 -26.0623 -144.356 -26.0623 -302.591 GPRESSURE: 46000 457.108 255.855 -310.03 134.159 -125.624 -101.885 -22.2223 -98.4747 -218.636 PRESSAVG: 46000 -2.58814 41.1373 -55.8485 41.1373 2.5228 -26.6198 -55.8485 -26.6198 3.85257 GPRESSAVG: 46000 -4.20766 39.5086 -55.5978 41.5542 2.52959 -25.567 -57.8175 -26.2779 3.70456 TIMING: 46000 CPU: 393.933, 0.0085049/step Wall: 393.933, 0.0085049/step, 0.127573 hours remaining, 3772.382812 MB of memory in use. ENERGY: 46000 1845.6279 10381.8954 6872.2799 78.2728 -67629.2790 -759.4822 0.0000 0.0000 21977.3580 -27233.3272 310.6255 -49210.6853 -27096.3053 309.9236 -7.7696 37.6161 310536.2096 1.2624 0.6755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -336.823 -114.864 12.8822 -114.864 315.011 279.082 12.8822 279.082 74.4592 GPRESSURE: 46500 -279.914 -113.087 19.7141 92.5417 249.888 143.316 -27.2564 139.578 46.8968 PRESSAVG: 46500 -5.50552 58.855 55.1249 58.855 13.4357 0.648813 55.1249 0.648813 -7.23301 GPRESSAVG: 46500 -5.35049 56.7167 56.9103 59.2381 13.3006 -0.275302 55.7931 -3.18246 -5.58047 TIMING: 46500 CPU: 398.199, 0.00853239/step Wall: 398.199, 0.00853239/step, 0.126801 hours remaining, 3778.382812 MB of memory in use. ENERGY: 46500 1814.0481 10342.3534 6865.6289 77.5917 -67793.9239 -689.7566 0.0000 0.0000 21803.9676 -27580.0908 308.1748 -49384.0583 -27519.3718 310.5124 17.5489 5.6237 310746.9810 0.2324 0.7899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 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 LDB: ============= START OF LOAD BALANCING ============== 399.911 LDB: ============== END OF LOAD BALANCING =============== 399.911 LDB: =============== DONE WITH MIGRATION ================ 399.912 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 400.254 LDB: Largest compute 2965 load 0.042453 is 14.3% of average load 0.297176 LDB: Average compute 0.010216 is 3.4% of average load 0.297176 LDB: TIME 400.258 LOAD: AVG 0.297176 MAX 0.330415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.38 MB LDB: TIME 400.26 LOAD: AVG 0.297176 MAX 0.330415 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3778.38 MB LDB: TIME 400.264 LOAD: AVG 0.297176 MAX 0.31343 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3778.38 MB LDB: ============== END OF LOAD BALANCING =============== 400.267 LDB: =============== DONE WITH MIGRATION ================ 400.27 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 588.024 -563.607 107.459 -563.607 77.7485 59.1235 107.459 59.1235 94.9752 GPRESSURE: 47000 615.633 -328.867 35.1583 -341.274 -61.937 82.1723 144.026 -72.9406 202.18 PRESSAVG: 47000 1.3136 4.08312 5.70987 4.08312 -7.59942 -3.44486 5.70987 -3.44486 9.23047 GPRESSAVG: 47000 2.56241 3.56277 6.09102 1.92712 -7.17756 -3.28771 7.37681 -3.90559 9.92365 TIMING: 47000 CPU: 402.512, 0.00862573/step Wall: 402.512, 0.00862573/step, 0.12699 hours remaining, 3778.382812 MB of memory in use. ENERGY: 47000 1857.8774 10144.2767 6889.0660 81.9811 -67986.1675 -578.3613 0.0000 0.0000 22043.4040 -27547.9237 311.5590 -49591.3277 -27323.3255 308.7924 253.5825 251.9587 310829.6510 0.9816 1.7695 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 -26.9498 348.673 -73.282 348.673 -792.213 -29.8924 -73.282 -29.8924 -604.755 GPRESSURE: 47500 -15.6249 117.633 -163.744 339.63 -787.783 22.178 120.486 -59.7704 -508.871 PRESSAVG: 47500 -11.3661 31.8264 21.261 31.8264 -3.90557 -6.8213 21.261 -6.8213 2.16501 GPRESSAVG: 47500 -11.3186 30.6009 22.6782 31.5726 -3.44341 -5.92573 19.4773 -5.13383 2.82095 TIMING: 47500 CPU: 406.793, 0.00856232/step Wall: 406.793, 0.00856232/step, 0.124867 hours remaining, 3778.382812 MB of memory in use. ENERGY: 47500 1904.0012 10349.5498 6862.5126 97.2827 -67904.0697 -679.2271 0.0000 0.0000 21891.2495 -27478.7009 309.4084 -49369.9505 -27287.8945 308.7772 -474.6393 -437.4265 311381.7279 -4.3689 -3.9804 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 -151.12 -121.254 171.207 -121.254 -164.887 23.9074 171.207 23.9074 792.242 GPRESSURE: 48000 24.9033 -209.868 143.734 -73.3355 -204.203 72.9008 -50.454 -118.015 802.428 PRESSAVG: 48000 1.78687 43.9808 39.7209 43.9808 14.784 40.0542 39.7209 40.0542 8.85106 GPRESSAVG: 48000 2.36125 45.9841 38.654 42.7556 13.2761 41.0577 38.1279 40.1678 10.0267 TIMING: 48000 CPU: 411.07, 0.00855246/step Wall: 411.07, 0.00855246/step, 0.123536 hours remaining, 3778.382812 MB of memory in use. ENERGY: 48000 1893.7707 10330.4782 6899.3837 86.7472 -67911.1311 -505.5849 0.0000 0.0000 21976.6674 -27229.6688 310.6157 -49206.3362 -27015.1525 309.3443 158.7448 207.7092 311498.3729 8.4740 8.5547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 413.621 LDB: ============== END OF LOAD BALANCING =============== 413.621 LDB: =============== DONE WITH MIGRATION ================ 413.622 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 413.966 LDB: Largest compute 2965 load 0.039892 is 13.4% of average load 0.296694 LDB: Average compute 0.010149 is 3.4% of average load 0.296694 LDB: TIME 413.968 LOAD: AVG 0.296694 MAX 0.328377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.38 MB LDB: TIME 413.971 LOAD: AVG 0.296694 MAX 0.328377 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3778.38 MB LDB: TIME 413.976 LOAD: AVG 0.296694 MAX 0.312935 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3778.38 MB LDB: ============== END OF LOAD BALANCING =============== 413.979 LDB: =============== DONE WITH MIGRATION ================ 413.982 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 284.043 -138.865 -249.849 -138.865 128.993 136.621 -249.849 136.621 -264.432 GPRESSURE: 48500 383.99 -156.889 -215.424 -201.202 153.761 59.8236 -212.511 216.942 -352.561 PRESSAVG: 48500 13.3499 -14.4253 23.913 -14.4253 10.9484 -28.513 23.913 -28.513 5.6394 GPRESSAVG: 48500 10.9003 -12.6264 24.5312 -12.6878 8.95784 -28.5111 24.4308 -28.3353 7.21972 TIMING: 48500 CPU: 415.365, 0.00859161/step Wall: 415.365, 0.00859161/step, 0.122908 hours remaining, 3778.382812 MB of memory in use. ENERGY: 48500 1888.9330 10424.1499 6862.7942 79.7610 -67682.3649 -500.9478 0.0000 0.0000 21795.0620 -27132.6125 308.0489 -48927.6746 -27008.0738 311.4046 49.5347 61.7300 312026.5044 9.9792 9.0260 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 -552.926 354.249 -165.504 354.249 -235.139 197.183 -165.504 197.183 -329.098 GPRESSURE: 49000 -530.544 178.392 -304.036 448.217 -257.947 221.525 -304.728 276.754 -287.141 PRESSAVG: 49000 8.61804 8.40119 -15.4019 8.40119 -4.74538 23.7859 -15.4019 23.7859 3.0723 GPRESSAVG: 49000 6.91687 8.95911 -14.0139 9.25954 -5.50785 20.9683 -13.8556 24.7562 4.26816 TIMING: 49000 CPU: 419.679, 0.00862833/step Wall: 419.679, 0.00862833/step, 0.122235 hours remaining, 3778.382812 MB of memory in use. ENERGY: 49000 1803.4708 10431.1549 6860.8038 84.8737 -67795.3642 -630.7614 0.0000 0.0000 21995.5053 -27250.3170 310.8820 -49245.8223 -27112.8493 310.8646 -372.3875 -358.5441 312817.9765 2.3150 1.8924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 271.67 404.748 70.0497 404.748 92.1671 -811.541 70.0497 -811.541 -95.4707 GPRESSURE: 49500 259.839 384.595 234.202 104.09 81.3101 -952.703 76.0634 -731.037 0.375325 PRESSAVG: 49500 11.6652 -21.1097 57.3945 -21.1097 5.67144 -34.3178 57.3945 -34.3178 -12.9398 GPRESSAVG: 49500 12.195 -20.8988 58.0962 -22.7857 5.39969 -36.7803 56.2722 -33.7348 -14.8258 TIMING: 49500 CPU: 423.947, 0.00853441/step Wall: 423.947, 0.00853441/step, 0.119719 hours remaining, 3778.382812 MB of memory in use. ENERGY: 49500 1825.2526 10347.7529 6820.2648 83.4195 -67783.8962 -557.2180 0.0000 0.0000 21912.4022 -27352.0222 309.7074 -49264.4244 -27096.3098 309.6957 89.4553 113.8414 312225.8916 1.4656 0.9230 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 ============== 427.352 LDB: ============== END OF LOAD BALANCING =============== 427.352 LDB: =============== DONE WITH MIGRATION ================ 427.354 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 427.694 LDB: Largest compute 1752 load 0.039305 is 13.2% of average load 0.297207 LDB: Average compute 0.010193 is 3.4% of average load 0.297207 LDB: TIME 427.696 LOAD: AVG 0.297207 MAX 0.3253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.38 MB LDB: TIME 427.699 LOAD: AVG 0.297207 MAX 0.3253 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3778.38 MB LDB: TIME 427.704 LOAD: AVG 0.297207 MAX 0.313442 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3778.38 MB LDB: ============== END OF LOAD BALANCING =============== 427.707 LDB: =============== DONE WITH MIGRATION ================ 427.71 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 -261.975 -131.961 80.8881 -131.961 -150.087 85.4439 80.8881 85.4439 366.987 GPRESSURE: 50000 66.7476 -190.014 23.6409 -259.775 -246.297 34.5661 100.264 -25.3719 224.334 PRESSAVG: 50000 6.35264 31.6287 -17.7611 31.6287 -16.6495 15.8642 -17.7611 15.8642 -4.54579 GPRESSAVG: 50000 8.08742 30.1179 -19.1267 33.3914 -18.4189 16.2254 -18.359 13.2436 -4.3225 TIMING: 50000 CPU: 428.233, 0.00857209/step Wall: 428.233, 0.00857209/step, 0.119057 hours remaining, 3778.382812 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 1849.2702 10305.1886 6834.9338 84.9639 -67864.3738 -478.2453 0.0000 0.0000 21889.3182 -27378.9444 309.3811 -49268.2626 -27238.6771 310.1033 -15.0249 14.9282 312156.4785 -4.9476 -4.8847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 15.7291 184.278 81.8335 184.278 8.07749 -135.674 81.8335 -135.674 -165.756 GPRESSURE: 50500 38.8037 34.473 165.399 65.6586 -21.1028 -180.216 87.5226 -53.8501 -136.063 PRESSAVG: 50500 3.16747 45.7601 42.6487 45.7601 -3.20901 -6.71325 42.6487 -6.71325 -7.10871 GPRESSAVG: 50500 0.790242 45.3618 41.2552 44.2295 -2.00306 -4.18323 42.5651 -6.78652 -6.48021 TIMING: 50500 CPU: 432.483, 0.00850146/step Wall: 432.483, 0.00850146/step, 0.116895 hours remaining, 3784.382812 MB of memory in use. ENERGY: 50500 1928.9957 10361.1461 6826.3312 80.7638 -67978.2616 -447.6210 0.0000 0.0000 21793.4154 -27435.2305 308.0257 -49228.6459 -27369.6356 310.6005 -47.3163 -39.4541 312545.8889 -2.3834 -2.5643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 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 51000 TO 310 KELVIN. PRESSURE: 51000 91.6158 -91.2968 148.736 -91.2968 685.628 167.431 148.736 167.431 298.124 GPRESSURE: 51000 152.753 -34.9881 -86.2645 -140.447 659.75 87.5189 247.78 253.335 308.595 PRESSAVG: 51000 -2.84377 -3.34433 23.4971 -3.34433 -14.1787 -36.6601 23.4971 -36.6601 -2.31458 GPRESSAVG: 51000 -2.24906 -0.521052 21.6839 -2.09422 -14.56 -34.6317 21.9365 -37.7297 -1.81424 TIMING: 51000 CPU: 436.767, 0.00856712/step Wall: 436.767, 0.00856712/step, 0.116608 hours remaining, 3784.382812 MB of memory in use. ENERGY: 51000 1873.8440 10388.3995 6886.1662 93.5449 -67630.3572 -648.3938 0.0000 0.0000 21938.6655 -27098.1310 310.0786 -49036.7964 -26907.3263 309.7263 358.4557 373.6993 311930.8744 -6.4457 -6.2078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 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 LDB: ============= START OF LOAD BALANCING ============== 441.036 LDB: ============== END OF LOAD BALANCING =============== 441.036 LDB: =============== DONE WITH MIGRATION ================ 441.038 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 441.385 LDB: Largest compute 116 load 0.039061 is 13.1% of average load 0.298395 LDB: Average compute 0.010206 is 3.4% of average load 0.298395 LDB: TIME 441.387 LOAD: AVG 0.298395 MAX 0.329469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.38 MB LDB: TIME 441.39 LOAD: AVG 0.298395 MAX 0.329469 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3784.38 MB LDB: TIME 441.394 LOAD: AVG 0.298395 MAX 0.314597 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3784.38 MB LDB: ============== END OF LOAD BALANCING =============== 441.396 LDB: =============== DONE WITH MIGRATION ================ 441.399 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -817.212 -69.5415 288.225 -69.5415 388.733 -4.10425 288.225 -4.10425 -20.1246 GPRESSURE: 51500 -595.891 8.98809 277.754 -127.102 350.601 -99.6953 383.939 -95.5263 -104.634 PRESSAVG: 51500 2.94624 -21.6513 37.9511 -21.6513 -10.4209 -4.10477 37.9511 -4.10477 -23.7849 GPRESSAVG: 51500 1.94898 -19.0696 38.7004 -23.1792 -10.4133 -3.28463 39.812 -4.57752 -24.7969 TIMING: 51500 CPU: 441.057, 0.00858028/step Wall: 441.057, 0.00858028/step, 0.115595 hours remaining, 3784.382812 MB of memory in use. ENERGY: 51500 1919.2632 10313.0294 6819.1000 86.1383 -67720.2013 -575.1220 0.0000 0.0000 21938.1199 -27219.6724 310.0709 -49157.7923 -27039.9138 311.0476 -149.5345 -116.6416 312791.1776 -10.4199 -11.0871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 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 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 -535.854 -82.5251 30.6858 -82.5251 286.191 -126.017 30.6858 -126.017 -69.3121 GPRESSURE: 52000 -366.033 -115.987 96.6669 -178.558 246.942 -60.3557 118.973 -147.53 -115.214 PRESSAVG: 52000 6.06875 -9.98018 -17.3865 -9.98018 -2.58162 -26.4936 -17.3865 -26.4936 4.6379 GPRESSAVG: 52000 6.23847 -11.6311 -15.9613 -10.9756 -2.83338 -27.5632 -16.4849 -28.8171 4.43834 TIMING: 52000 CPU: 445.321, 0.00852829/step Wall: 445.321, 0.00852829/step, 0.11371 hours remaining, 3784.382812 MB of memory in use. ENERGY: 52000 1950.8231 10210.9282 6906.0424 86.9481 -67549.2587 -746.7465 0.0000 0.0000 21933.3115 -27207.9518 310.0029 -49141.2634 -26987.8936 310.8690 -106.3249 -78.1016 312926.5464 2.7083 2.6145 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 -440.237 12.9674 -126.599 12.9674 -666.703 106.009 -126.599 106.009 -110.325 GPRESSURE: 52500 -509.438 -66.6238 -62.2771 48.4725 -452.572 76.6587 -88.3865 -51.4709 -68.6719 PRESSAVG: 52500 3.83784 -31.9789 -41.3134 -31.9789 -14.4758 15.0753 -41.3134 15.0753 10.554 GPRESSAVG: 52500 4.19623 -33.7854 -43.5142 -32.5921 -12.2845 13.6149 -39.442 15.1135 9.85743 TIMING: 52500 CPU: 449.568, 0.00849245/step Wall: 449.568, 0.00849245/step, 0.112053 hours remaining, 3784.382812 MB of memory in use. ENERGY: 52500 1905.6292 10409.2402 6871.7937 84.4299 -67637.2180 -578.3945 0.0000 0.0000 21767.4281 -27177.0914 307.6584 -48944.5195 -27064.2253 311.1401 -405.7551 -343.5609 312915.4291 -0.0280 0.5897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 454.637 LDB: ============== END OF LOAD BALANCING =============== 454.637 LDB: =============== DONE WITH MIGRATION ================ 454.638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 454.975 LDB: Largest compute 2965 load 0.044353 is 14.9% of average load 0.297154 LDB: Average compute 0.010205 is 3.4% of average load 0.297154 LDB: TIME 454.978 LOAD: AVG 0.297154 MAX 0.325766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.38 MB LDB: TIME 454.98 LOAD: AVG 0.297154 MAX 0.325766 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3784.38 MB LDB: TIME 454.984 LOAD: AVG 0.297154 MAX 0.313283 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3784.38 MB LDB: ============== END OF LOAD BALANCING =============== 454.987 LDB: =============== DONE WITH MIGRATION ================ 454.99 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 -311.609 115.665 -161.397 115.665 56.813 146.537 -161.397 146.537 300.855 GPRESSURE: 53000 -264.896 227.91 -113.374 -62.158 187.749 271.55 -81.6594 215.952 204.621 PRESSAVG: 53000 -2.72991 3.57293 38.2791 3.57293 2.1513 -27.6502 38.2791 -27.6502 4.15272 GPRESSAVG: 53000 -2.62386 1.63857 37.4051 2.75612 1.45948 -27.3581 38.8913 -28.6606 3.15694 TIMING: 53000 CPU: 453.823, 0.00851146/step Wall: 453.823, 0.00851146/step, 0.111122 hours remaining, 3784.382812 MB of memory in use. ENERGY: 53000 1883.0644 10291.7587 6893.4317 87.8019 -67667.6479 -671.8709 0.0000 0.0000 21899.1202 -27284.3420 309.5197 -49183.4622 -27161.9172 311.1378 15.3529 42.4914 311092.0861 1.1914 0.6642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -374.98 -88.6744 199.893 -88.6744 -715.047 79.3836 199.893 79.3836 -716.402 GPRESSURE: 53500 -425.441 -219.17 189.97 -169.742 -558.089 139.95 279.171 133.793 -665.133 PRESSAVG: 53500 3.57656 -28.3414 3.25996 -28.3414 13.1935 1.65089 3.25996 1.65089 6.44645 GPRESSAVG: 53500 2.55063 -26.2798 1.68927 -28.2113 13.0731 3.63697 3.04254 0.834432 4.24359 TIMING: 53500 CPU: 458.095, 0.0085443/step Wall: 458.095, 0.0085443/step, 0.110364 hours remaining, 3784.382812 MB of memory in use. ENERGY: 53500 1876.9158 10366.6842 6824.1640 82.6894 -67871.8203 -679.5996 0.0000 0.0000 21909.1535 -27491.8129 309.6615 -49400.9664 -27286.7007 310.1118 -602.1431 -549.5543 312079.0823 7.7389 6.6224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 -268.343 88.179 140.537 88.179 115.375 225.28 140.537 225.28 -6.15864 GPRESSURE: 54000 -310.451 81.2908 303.075 27.3413 113.036 366.869 -49.086 -126.117 110.314 PRESSAVG: 54000 6.01957 -26.7399 47.6449 -26.7399 -6.81587 -0.84368 47.6449 -0.84368 -9.52343 GPRESSAVG: 54000 4.5363 -24.1528 46.1983 -28.1367 -8.55048 0.590516 47.2941 -2.95385 -8.47362 TIMING: 54000 CPU: 462.364, 0.00853687/step Wall: 462.364, 0.00853687/step, 0.109082 hours remaining, 3784.382812 MB of memory in use. ENERGY: 54000 1882.4912 10370.6428 6923.0379 76.8192 -67932.1225 -627.6572 0.0000 0.0000 21921.8335 -27384.9552 309.8407 -49306.7888 -27183.9416 308.9159 -53.0421 -29.0336 311973.1693 -3.4399 -4.1626 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 353.933 128.707 134.674 128.707 -28.2897 -192.997 134.674 -192.997 366.261 GPRESSURE: 54500 379.384 223.342 50.1686 -5.55677 -19.5418 -55.026 147.25 -181.303 352.347 PRESSAVG: 54500 -7.02588 17.6651 -46.1638 17.6651 15.0178 14.208 -46.1638 14.208 1.99635 GPRESSAVG: 54500 -7.25245 18.7859 -45.757 16.1989 15.2109 13.6958 -44.948 13.9185 1.90901 TIMING: 54500 CPU: 466.642, 0.00855536/step Wall: 466.642, 0.00855536/step, 0.10813 hours remaining, 3784.382812 MB of memory in use. ENERGY: 54500 1879.8141 10277.3140 6846.5765 83.3098 -67732.7269 -587.9856 0.0000 0.0000 22197.2680 -27036.4301 313.7337 -49233.6981 -26807.4647 310.9173 230.6348 237.3965 311680.6638 3.3294 3.2892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 468.345 LDB: ============== END OF LOAD BALANCING =============== 468.345 LDB: =============== DONE WITH MIGRATION ================ 468.346 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 468.696 LDB: Largest compute 142 load 0.038290 is 12.8% of average load 0.298415 LDB: Average compute 0.010182 is 3.4% of average load 0.298415 LDB: TIME 468.699 LOAD: AVG 0.298415 MAX 0.328204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.38 MB LDB: TIME 468.701 LOAD: AVG 0.298415 MAX 0.328204 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3784.38 MB LDB: TIME 468.706 LOAD: AVG 0.298415 MAX 0.314486 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3784.38 MB LDB: ============== END OF LOAD BALANCING =============== 468.709 LDB: =============== DONE WITH MIGRATION ================ 468.711 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 70.963 -124.738 -324.5 -124.738 346.389 -338.119 -324.5 -338.119 -33.8382 GPRESSURE: 55000 0.112534 -196.477 -127.553 -337.976 519.801 -149.871 -281.113 -236.633 -48.3822 PRESSAVG: 55000 -2.08833 39.7669 -1.92448 39.7669 -15.1708 -34.6175 -1.92448 -34.6175 8.75434 GPRESSAVG: 55000 -2.57772 38.762 -2.0806 37.5781 -13.3199 -34.089 -1.1285 -36.5821 8.95436 TIMING: 55000 CPU: 470.925, 0.00856705/step Wall: 470.925, 0.00856705/step, 0.107088 hours remaining, 3784.382812 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 1868.1561 10336.8495 6882.6817 76.8304 -67649.2263 -544.6462 0.0000 0.0000 21985.6005 -27043.7543 310.7420 -49029.3548 -26921.9795 311.9943 127.8379 157.1771 311537.6232 -2.8349 -2.3144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -250.865 -63.3277 -228.028 -63.3277 -481.098 157.17 -228.028 157.17 -452.231 GPRESSURE: 55500 -288.786 5.91995 -241.67 19.7323 -459.624 108.762 -62.6994 71.7242 -455.971 PRESSAVG: 55500 26.8855 -28.885 -46.4346 -28.885 -3.70054 21.3033 -46.4346 21.3033 -13.7448 GPRESSAVG: 55500 26.664 -29.3574 -46.9677 -26.7343 -2.72551 21.4182 -47.0953 19.8125 -13.2469 TIMING: 55500 CPU: 475.207, 0.00856332/step Wall: 475.207, 0.00856332/step, 0.105852 hours remaining, 3790.382812 MB of memory in use. ENERGY: 55500 1915.9713 10286.1742 6886.5222 89.5725 -67474.3283 -723.6249 0.0000 0.0000 21847.0238 -27172.6892 308.7834 -49019.7130 -27037.6390 311.9497 -394.7313 -401.4603 312870.4411 3.1467 3.5639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 -292 -145.536 -143.845 -145.536 -177.63 307.062 -143.845 307.062 -168.608 GPRESSURE: 56000 -281.744 -289.247 -80.4196 -108.751 -60.4054 333.165 -7.2899 335.501 -238.911 PRESSAVG: 56000 -6.80344 -25.1753 -31.4666 -25.1753 8.21125 -32.3754 -31.4666 -32.3754 -2.35037 GPRESSAVG: 56000 -5.64385 -27.1822 -30.3675 -24.0454 8.72842 -34.255 -31.4143 -32.3487 -5.05508 TIMING: 56000 CPU: 479.516, 0.00861807/step Wall: 479.516, 0.00861807/step, 0.105332 hours remaining, 3790.382812 MB of memory in use. ENERGY: 56000 1868.9419 10465.2676 6849.8737 85.3122 -67598.4730 -742.0246 0.0000 0.0000 21909.5696 -27161.5327 309.6674 -49071.1023 -27034.5334 311.3537 -212.7461 -193.6870 311881.0376 -0.3142 -0.6568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 482.07 LDB: ============== END OF LOAD BALANCING =============== 482.071 LDB: =============== DONE WITH MIGRATION ================ 482.072 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 482.418 LDB: Largest compute 142 load 0.043981 is 14.7% of average load 0.298228 LDB: Average compute 0.010196 is 3.4% of average load 0.298228 LDB: TIME 482.422 LOAD: AVG 0.298228 MAX 0.325363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.38 MB LDB: TIME 482.423 LOAD: AVG 0.298228 MAX 0.325363 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3790.38 MB LDB: TIME 482.427 LOAD: AVG 0.298228 MAX 0.314547 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3790.38 MB LDB: ============== END OF LOAD BALANCING =============== 482.429 LDB: =============== DONE WITH MIGRATION ================ 482.431 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 1081.55 -163.296 257.132 -163.296 957.945 -19.6932 257.132 -19.6932 13.2407 GPRESSURE: 56500 1102.65 -229.57 527.347 -96.7029 864.738 -49.1079 -2.53626 -143.317 130.679 PRESSAVG: 56500 -10.492 -40.2143 -32.6472 -40.2143 -1.22235 -16.297 -32.6472 -16.297 6.08639 GPRESSAVG: 56500 -11.118 -40.1955 -33.2397 -39.5369 0.735373 -14.9339 -32.4189 -16.821 8.34777 TIMING: 56500 CPU: 483.796, 0.00856078/step Wall: 483.796, 0.00856078/step, 0.103443 hours remaining, 3796.382812 MB of memory in use. ENERGY: 56500 1805.1316 10294.5890 6840.3872 79.7071 -67862.0648 -479.4845 0.0000 0.0000 22086.3059 -27235.4284 312.1653 -49321.7343 -27072.5058 310.4821 684.2470 699.3558 311396.1427 -1.8760 -0.6783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 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 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 -304.549 274.36 -433.292 274.36 -214.517 -204.201 -433.292 -204.201 215.073 GPRESSURE: 57000 -135.235 -25.9687 -562.021 214.791 -252.557 -57.5119 -526.032 -14.4225 144.563 PRESSAVG: 57000 0.855449 38.2369 -32.5427 38.2369 -2.39905 -10.4337 -32.5427 -10.4337 0.22561 GPRESSAVG: 57000 1.24922 39.2913 -32.3842 37.6027 -2.8341 -10.7298 -31.3271 -11.68 1.50405 TIMING: 57000 CPU: 488.072, 0.00855218/step Wall: 488.072, 0.00855218/step, 0.102151 hours remaining, 3796.382812 MB of memory in use. ENERGY: 57000 1870.8463 10426.5093 6853.7200 77.7191 -67915.7122 -488.8586 0.0000 0.0000 22100.5181 -27075.2580 312.3662 -49175.7761 -26957.2760 312.2450 -101.3311 -81.0763 311871.5454 -0.4393 -0.0269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 181.978 -114.414 -425.162 -114.414 346.086 -64.5495 -425.162 -64.5495 208.609 GPRESSURE: 57500 206.672 -154.655 -333.401 231.187 378.102 -245.356 -372.6 147.063 166.065 PRESSAVG: 57500 0.31389 87.6714 -27.0027 87.6714 -6.55185 3.81904 -27.0027 3.81904 6.55242 GPRESSAVG: 57500 -0.168689 88.1049 -26.5033 88.4067 -6.50518 4.31811 -26.9371 0.596416 6.79114 TIMING: 57500 CPU: 492.328, 0.00851225/step Wall: 492.328, 0.00851224/step, 0.100492 hours remaining, 3796.382812 MB of memory in use. ENERGY: 57500 1862.8976 10277.9532 6857.7928 84.4628 -67804.7170 -551.4477 0.0000 0.0000 21943.5259 -27329.5323 310.1473 -49273.0582 -27180.5426 311.3197 245.5577 250.2798 311689.7092 0.1048 0.0391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 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 LDB: ============= START OF LOAD BALANCING ============== 495.727 LDB: ============== END OF LOAD BALANCING =============== 495.728 LDB: =============== DONE WITH MIGRATION ================ 495.729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 496.068 LDB: Largest compute 2965 load 0.039503 is 13.2% of average load 0.298643 LDB: Average compute 0.010211 is 3.4% of average load 0.298643 LDB: TIME 496.071 LOAD: AVG 0.298643 MAX 0.329578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.38 MB LDB: TIME 496.074 LOAD: AVG 0.298643 MAX 0.329578 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3796.38 MB LDB: TIME 496.078 LOAD: AVG 0.298643 MAX 0.315012 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3796.38 MB LDB: ============== END OF LOAD BALANCING =============== 496.081 LDB: =============== DONE WITH MIGRATION ================ 496.083 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 288.833 131.766 -483.191 131.766 -249.418 -82.3946 -483.191 -82.3946 -247.668 GPRESSURE: 58000 227.003 166.265 -234.355 359.329 -236.951 28.3828 -375.573 78.4675 -150.156 PRESSAVG: 58000 10.8794 -15.4953 -15.7023 -15.4953 11.2782 3.03581 -15.7023 3.03581 -0.879286 GPRESSAVG: 58000 11.2144 -15.9899 -13.8745 -15.92 13.0354 3.19127 -17.0178 5.62736 -0.148575 TIMING: 58000 CPU: 496.621, 0.00858532/step Wall: 496.621, 0.00858532/step, 0.100162 hours remaining, 3796.382812 MB of memory in use. ENERGY: 58000 1877.0626 10410.7649 6905.2884 80.8095 -67988.3011 -527.3415 0.0000 0.0000 21828.8294 -27412.8877 308.5262 -49241.7170 -27359.2580 310.5844 -69.4177 -53.3678 311940.3560 7.0928 8.0338 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 -501.277 379.717 107.887 379.717 682.556 97.2725 107.887 97.2725 508.707 GPRESSURE: 58500 -289.081 271.748 136.811 407.187 379.604 150.945 43.5027 144.663 610.22 PRESSAVG: 58500 1.01494 49.5315 -21.1573 49.5315 18.8261 -61.4316 -21.1573 -61.4316 7.09247 GPRESSAVG: 58500 1.7471 50.4021 -20.1064 50.8587 19.2405 -60.9926 -23.1922 -63.1704 6.94008 TIMING: 58500 CPU: 500.908, 0.00857481/step Wall: 500.908, 0.00857481/step, 0.0988485 hours remaining, 3796.382812 MB of memory in use. ENERGY: 58500 1813.9424 10395.7187 6903.1882 85.7317 -67551.6280 -773.7722 0.0000 0.0000 22027.1872 -27099.6320 311.3298 -49126.8192 -26873.9005 310.0263 229.9955 233.5812 310869.9759 8.9778 9.3092 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 -717.491 64.881 -46.3543 64.881 213.217 -243.504 -46.3543 -243.504 49.1351 GPRESSURE: 59000 -659.161 23.3453 49.7904 93.1224 144.939 -274.075 46.37 -2.70341 194.767 PRESSAVG: 59000 -9.15298 -10.037 -7.84242 -10.037 2.25882 -20.1917 -7.84242 -20.1917 0.582441 GPRESSAVG: 59000 -6.41952 -9.70638 -9.27677 -9.39333 3.12176 -19.9071 -9.5417 -20.9112 -0.549295 TIMING: 59000 CPU: 505.16, 0.00850377/step Wall: 505.16, 0.00850377/step, 0.0968485 hours remaining, 3796.382812 MB of memory in use. ENERGY: 59000 1865.9131 10251.2522 6850.4685 96.8942 -67816.6019 -592.5361 0.0000 0.0000 21935.1499 -27409.4602 310.0289 -49344.6101 -27287.8675 310.7314 -151.7128 -106.4848 311609.8923 -2.1039 -1.2824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 509.402 LDB: ============== END OF LOAD BALANCING =============== 509.402 LDB: =============== DONE WITH MIGRATION ================ 509.403 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 509.739 LDB: Largest compute 2965 load 0.040518 is 13.5% of average load 0.299498 LDB: Average compute 0.010282 is 3.4% of average load 0.299498 LDB: TIME 509.743 LOAD: AVG 0.299498 MAX 0.326653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.38 MB LDB: TIME 509.744 LOAD: AVG 0.299498 MAX 0.326653 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3796.38 MB LDB: TIME 509.748 LOAD: AVG 0.299498 MAX 0.315816 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3796.38 MB LDB: ============== END OF LOAD BALANCING =============== 509.751 LDB: =============== DONE WITH MIGRATION ================ 509.752 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -1142.37 -351.169 121.433 -351.169 -1099.05 20.6387 121.433 20.6387 -518.183 GPRESSURE: 59500 -1136.27 -334.263 98.0035 -323.014 -1067.46 -46.8886 276.114 -79.3122 -473.3 PRESSAVG: 59500 -0.6247 -49.2449 -9.47401 -49.2449 -16.4655 -77.7385 -9.47401 -77.7385 -15.2309 GPRESSAVG: 59500 -0.694229 -48.4937 -10.3092 -50.7472 -15.5624 -77.8488 -10.1742 -79.5419 -14.9545 TIMING: 59500 CPU: 509.415, 0.0085087/step Wall: 509.415, 0.00850869/step, 0.0957228 hours remaining, 3796.382812 MB of memory in use. ENERGY: 59500 1880.0390 10294.9208 6896.3908 85.9409 -67860.9393 -589.3425 0.0000 0.0000 21830.7886 -27462.2017 308.5539 -49292.9903 -27279.2252 309.6757 -919.8690 -892.3434 310646.5094 -10.7737 -10.4037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 100.262 -429.776 217.336 -429.776 -232.738 239.809 217.336 239.809 -313.504 GPRESSURE: 60000 264.277 -384.178 24.3324 -472.327 -174.342 332.827 299.594 237.874 -356.563 PRESSAVG: 60000 11.6175 34.8735 -32.5072 34.8735 25.9307 -30.3165 -32.5072 -30.3165 6.17708 GPRESSAVG: 60000 15.8185 34.8732 -34.1243 37.2668 26.0064 -28.0221 -33.8124 -31.4189 5.13088 TIMING: 60000 CPU: 513.699, 0.00856862/step Wall: 513.699, 0.00856863/step, 0.095207 hours remaining, 3796.382812 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 1864.0201 10353.7077 6944.7487 88.0775 -67985.5140 -502.7714 0.0000 0.0000 21770.2949 -27467.4365 307.6989 -49237.7314 -27278.9354 309.3263 -148.6600 -88.8760 309163.1827 14.5751 15.6519 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 168.13 391.587 -16.8094 391.587 -389.993 46.9051 -16.8094 46.9051 -473.943 GPRESSURE: 60500 43.5407 190.245 -71.0435 277.966 -215.057 -112.408 69.0117 9.22725 -375.797 PRESSAVG: 60500 -10.0566 58.1307 1.82954 58.1307 2.03969 -5.18997 1.82954 -5.18997 8.18712 GPRESSAVG: 60500 -10.2728 60.228 -0.0748434 58.9873 1.59452 -7.86789 0.615988 -2.72169 9.10674 TIMING: 60500 CPU: 517.965, 0.00853116/step Wall: 517.965, 0.00853116/step, 0.0936058 hours remaining, 3796.382812 MB of memory in use. ENERGY: 60500 1885.6726 10399.4669 6898.1846 77.3254 -67863.7063 -786.1637 0.0000 0.0000 21960.2797 -27428.9407 310.3841 -49389.2204 -27183.9850 309.8258 -231.9355 -182.4379 310671.4121 0.0567 0.1428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 523.086 LDB: ============== END OF LOAD BALANCING =============== 523.086 LDB: =============== DONE WITH MIGRATION ================ 523.087 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 523.431 LDB: Largest compute 2966 load 0.038646 is 12.9% of average load 0.298495 LDB: Average compute 0.010213 is 3.4% of average load 0.298495 LDB: TIME 523.434 LOAD: AVG 0.298495 MAX 0.323448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.38 MB LDB: TIME 523.436 LOAD: AVG 0.298495 MAX 0.323448 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3796.38 MB LDB: TIME 523.441 LOAD: AVG 0.298495 MAX 0.314697 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3796.38 MB LDB: ============== END OF LOAD BALANCING =============== 523.443 LDB: =============== DONE WITH MIGRATION ================ 523.446 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 -511.473 -392.89 -15.7666 -392.89 122.557 84.371 -15.7666 84.371 -825.32 GPRESSURE: 61000 -281.803 -185.355 219.207 -263.717 -51.1816 -133.711 -85.3804 -101.615 -743.555 PRESSAVG: 61000 6.52217 9.25155 -21.4797 9.25155 7.1523 -12.9746 -21.4797 -12.9746 -0.0357307 GPRESSAVG: 61000 6.67994 9.22614 -21.1624 10.1688 6.30954 -15.5788 -21.6498 -13.1951 -1.16991 TIMING: 61000 CPU: 522.275, 0.00862046/step Wall: 522.275, 0.00862046/step, 0.0933883 hours remaining, 3796.382812 MB of memory in use. ENERGY: 61000 1886.2020 10323.2945 6913.9152 83.1139 -67654.2042 -647.6527 0.0000 0.0000 21868.1652 -27227.1661 309.0822 -49095.3313 -27084.4449 310.3372 -404.7454 -358.8464 311656.1111 4.5462 3.9399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 -513.37 150.835 -229.219 150.835 -485.336 -72.2675 -229.219 -72.2675 711.62 GPRESSURE: 61500 -536.258 17.0271 -339.355 207.435 -431.07 -46.7942 -305.425 23.6846 653.042 PRESSAVG: 61500 -2.05077 -11.0466 -37.9123 -11.0466 13.3891 -11.554 -37.9123 -11.554 -8.04333 GPRESSAVG: 61500 -3.11195 -8.92682 -41.3672 -9.5386 13.7504 -11.1657 -34.568 -11.5135 -9.66378 TIMING: 61500 CPU: 526.531, 0.00851245/step Wall: 526.531, 0.00851245/step, 0.0910359 hours remaining, 3796.382812 MB of memory in use. ENERGY: 61500 1891.5156 10420.9223 6881.1088 91.4982 -68063.2255 -479.9806 0.0000 0.0000 22046.3130 -27211.8482 311.6001 -49258.1612 -27001.9118 310.4606 -95.6953 -104.7617 311859.2362 1.0983 0.3249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 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 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 -306.118 -19.3273 249.381 -19.3273 370.523 -95.2585 249.381 -95.2585 -15.3874 GPRESSURE: 62000 -267.01 5.92776 226.076 13.5284 448.001 -200.614 146.557 -231.838 -114.908 PRESSAVG: 62000 7.14731 80.3427 -6.33174 80.3427 0.843775 -33.5594 -6.33174 -33.5594 -13.5981 GPRESSAVG: 62000 8.12328 83.8597 -3.87523 81.3112 0.60925 -35.2419 -6.27918 -33.9069 -14.3242 TIMING: 62000 CPU: 530.803, 0.00854348/step Wall: 530.803, 0.00854348/step, 0.0901812 hours remaining, 3796.382812 MB of memory in use. ENERGY: 62000 1857.0376 10272.7701 6804.6579 77.8356 -67727.9648 -750.1643 0.0000 0.0000 22181.8268 -27284.0012 313.5154 -49465.8280 -27011.7122 309.3270 16.3390 22.0276 311177.4057 -1.8690 -1.8639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 221.758 -232.466 -301.515 -232.466 -145.612 205.674 -301.515 205.674 711.672 GPRESSURE: 62500 299.727 -257.735 -266.758 -122.453 -50.7188 122.524 -367.099 335.451 671.437 PRESSAVG: 62500 -3.80941 50.7944 28.1409 50.7944 8.26771 30.5572 28.1409 30.5572 12.0929 GPRESSAVG: 62500 -4.25042 53.453 27.2651 50.2253 9.33415 33.1023 29.685 29.6084 10.3435 TIMING: 62500 CPU: 535.079, 0.00855184/step Wall: 535.079, 0.00855183/step, 0.0890816 hours remaining, 3796.382812 MB of memory in use. ENERGY: 62500 1823.9566 10443.8512 6822.6986 83.8722 -67628.8041 -746.7480 0.0000 0.0000 22021.5018 -27179.6718 311.2494 -49201.1736 -26910.3777 309.4265 262.6064 306.8153 310612.7872 5.5171 5.1424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 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 LDB: ============= START OF LOAD BALANCING ============== 536.786 LDB: ============== END OF LOAD BALANCING =============== 536.787 LDB: =============== DONE WITH MIGRATION ================ 536.788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 537.126 LDB: Largest compute 3254 load 0.039754 is 13.3% of average load 0.298861 LDB: Average compute 0.010248 is 3.4% of average load 0.298861 LDB: TIME 537.128 LOAD: AVG 0.298861 MAX 0.329018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.38 MB LDB: TIME 537.131 LOAD: AVG 0.298861 MAX 0.329018 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3796.38 MB LDB: TIME 537.135 LOAD: AVG 0.298861 MAX 0.315044 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3796.38 MB LDB: ============== END OF LOAD BALANCING =============== 537.137 LDB: =============== DONE WITH MIGRATION ================ 537.139 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 -140.948 9.29868 54.1081 9.29868 432.877 46.9848 54.1081 46.9848 489.177 GPRESSURE: 63000 -94.4893 -18.5935 100.569 199.727 578.928 -55.7385 101.909 -10.5114 340.733 PRESSAVG: 63000 -0.490682 16.2891 30.1795 16.2891 7.05846 52.12 30.1795 52.12 -1.12327 GPRESSAVG: 63000 1.98877 16.9418 29.4476 16.9596 7.07207 50.7601 31.5512 51.711 -1.95861 TIMING: 63000 CPU: 539.365, 0.00857301/step Wall: 539.365, 0.00857301/step, 0.0881115 hours remaining, 3796.382812 MB of memory in use. ENERGY: 63000 1867.4043 10347.8657 6915.4890 77.7132 -67449.2109 -880.0854 0.0000 0.0000 21955.7692 -27165.0550 310.3203 -49120.8242 -26959.3513 310.5567 260.3684 275.0572 310394.3210 1.8148 2.3674 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 697.321 189.345 -198.318 189.345 -64.421 4.74923 -198.318 4.74923 285.361 GPRESSURE: 63500 756.975 204.483 -199.611 311.519 -123.934 120.696 -50.7076 -94.8474 293.413 PRESSAVG: 63500 -2.94078 -1.00811 21.5693 -1.00811 3.11887 -2.77485 21.5693 -2.77485 15.7022 GPRESSAVG: 63500 -2.23086 -0.345557 22.332 -1.61458 2.63123 -5.5084 22.481 -3.23388 13.5138 TIMING: 63500 CPU: 543.677, 0.00862363/step Wall: 543.677, 0.00862364/step, 0.0874341 hours remaining, 3796.382812 MB of memory in use. ENERGY: 63500 1873.2834 10334.7327 6837.5859 88.0113 -67780.0792 -553.3017 0.0000 0.0000 21967.2635 -27232.5041 310.4828 -49199.7676 -27061.4911 310.5284 306.0869 308.8181 310834.1928 5.2934 4.6381 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 -645.195 -312.619 163.812 -312.619 21.3966 392.384 163.812 392.384 -72.192 GPRESSURE: 64000 -484.529 -218.278 173.85 -335.961 38.8308 176.519 154.431 337.709 -137.7 PRESSAVG: 64000 -3.72395 39.5643 65.9912 39.5643 1.6314 -81.7379 65.9912 -81.7379 6.53544 GPRESSAVG: 64000 -4.36988 40.3495 65.4457 37.4826 2.3846 -82.3667 68.8203 -81.6196 6.76879 TIMING: 64000 CPU: 547.967, 0.00858002/step Wall: 547.967, 0.00858002/step, 0.0858002 hours remaining, 3796.382812 MB of memory in use. ENERGY: 64000 1896.8252 10307.5792 6928.7474 74.7337 -67683.4180 -819.9427 0.0000 0.0000 22071.1165 -27224.3586 311.9507 -49295.4752 -27016.7850 310.9222 -231.9969 -194.4659 309955.3102 1.4810 1.5945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 550.527 LDB: ============== END OF LOAD BALANCING =============== 550.527 LDB: =============== DONE WITH MIGRATION ================ 550.528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 550.871 LDB: Largest compute 952 load 0.041370 is 13.9% of average load 0.297768 LDB: Average compute 0.010223 is 3.4% of average load 0.297768 LDB: TIME 550.874 LOAD: AVG 0.297768 MAX 0.327683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.38 MB LDB: TIME 550.876 LOAD: AVG 0.297768 MAX 0.327683 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3796.38 MB LDB: TIME 550.881 LOAD: AVG 0.297768 MAX 0.31408 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3796.38 MB LDB: ============== END OF LOAD BALANCING =============== 550.883 LDB: =============== DONE WITH MIGRATION ================ 550.886 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -231.965 -37.0437 -448.873 -37.0437 -318.84 34.1355 -448.873 34.1355 -290.831 GPRESSURE: 64500 -261.954 130.364 -437.487 -21.8574 -176.672 -207.834 -373.468 -36.5496 -337.479 PRESSAVG: 64500 -3.74862 107.183 52.6847 107.183 0.387796 11.3122 52.6847 11.3122 -1.90587 GPRESSAVG: 64500 -4.99092 105.065 53.7448 106.957 1.94419 11.5951 53.9659 11.7378 -1.79788 TIMING: 64500 CPU: 552.244, 0.00855421/step Wall: 552.244, 0.00855421/step, 0.084354 hours remaining, 3802.382812 MB of memory in use. ENERGY: 64500 1909.0573 10284.7357 6913.8244 74.1115 -67505.1245 -786.7191 0.0000 0.0000 21984.2482 -27125.8665 310.7229 -49110.1147 -26992.3795 311.1921 -280.5452 -258.7015 312368.0035 -1.7556 -1.6149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 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 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 -621.358 86.2998 -19.4046 86.2998 -768.614 -232.038 -19.4046 -232.038 -141.764 GPRESSURE: 65000 -637.043 -16.3181 -52.6309 226.455 -676.092 -305.413 -76.6392 -280.97 -151.821 PRESSAVG: 65000 -13.4203 100.262 0.758496 100.262 -10.9788 42.7488 0.758496 42.7488 16.4524 GPRESSAVG: 65000 -11.9628 98.5887 3.70547 100.744 -10.3145 41.1074 0.141444 47.1466 15.6641 TIMING: 65000 CPU: 556.521, 0.00855458/step Wall: 556.521, 0.00855458/step, 0.0831695 hours remaining, 3802.382812 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 1890.2819 10208.1158 6906.7656 89.2703 -67536.0076 -703.9043 0.0000 0.0000 22125.6563 -27019.8219 312.7215 -49145.4782 -26891.0291 311.5643 -510.5789 -488.3185 312097.5702 -2.6489 -2.2044 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 275.402 -152.845 71.4776 -152.845 82.1072 -543.1 71.4776 -543.1 -504.365 GPRESSURE: 65500 197.647 -130.039 191.266 -349.53 113.934 -289.628 -38.5374 -505.038 -467.777 PRESSAVG: 65500 -14.7207 66.4373 -49.3036 66.4373 1.46778 -5.42351 -49.3036 -5.42351 9.73413 GPRESSAVG: 65500 -12.7569 64.8786 -48.4916 68.0383 2.07975 -1.72898 -51.2898 -6.71032 9.75682 TIMING: 65500 CPU: 560.812, 0.00858202/step Wall: 560.812, 0.00858202/step, 0.0822443 hours remaining, 3802.382812 MB of memory in use. ENERGY: 65500 1936.5044 10381.0485 6888.9928 79.9486 -67654.4342 -638.2730 0.0000 0.0000 21958.3188 -27047.8941 310.3564 -49006.2129 -26952.6630 311.6628 -48.9518 -52.0653 310168.4291 -1.1729 -0.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 564.222 LDB: ============== END OF LOAD BALANCING =============== 564.222 LDB: =============== DONE WITH MIGRATION ================ 564.223 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 564.57 LDB: Largest compute 1466 load 0.038640 is 13.0% of average load 0.298292 LDB: Average compute 0.010202 is 3.4% of average load 0.298292 LDB: TIME 564.572 LOAD: AVG 0.298292 MAX 0.326572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.38 MB LDB: TIME 564.575 LOAD: AVG 0.298292 MAX 0.326572 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.38 MB LDB: TIME 564.581 LOAD: AVG 0.298292 MAX 0.314367 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.38 MB LDB: ============== END OF LOAD BALANCING =============== 564.583 LDB: =============== DONE WITH MIGRATION ================ 564.586 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 105.802 -85.6148 321.944 -85.6148 -542.455 -103.627 321.944 -103.627 -646.161 GPRESSURE: 66000 -110.872 39.2323 233.978 157.648 -325.627 28.2487 165.106 223.081 -563.961 PRESSAVG: 66000 7.15337 104.844 8.02905 104.844 2.33296 -7.23563 8.02905 -7.23563 13.392 GPRESSAVG: 66000 6.18354 105.46 8.4637 104.289 1.99876 -6.62237 7.05285 -7.12431 14.7144 TIMING: 66000 CPU: 565.119, 0.00861407/step Wall: 565.119, 0.00861407/step, 0.0813551 hours remaining, 3802.382812 MB of memory in use. ENERGY: 66000 1926.6996 10385.4393 6928.5070 89.7820 -67420.3719 -834.5291 0.0000 0.0000 22075.5904 -26848.8827 312.0139 -48924.4731 -26614.5099 310.8941 -360.9380 -333.4868 312726.8588 7.6261 7.6322 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 638.924 19.8811 -221.189 19.8811 -85.2327 65.0709 -221.189 65.0709 -347.967 GPRESSURE: 66500 604.533 -45.2116 -58.5756 17.5018 24.4207 60.3474 -295.067 -31.2186 -307.954 PRESSAVG: 66500 -5.27958 47.6579 5.95385 47.6579 -15.2973 -52.5127 5.95385 -52.5127 5.87849 GPRESSAVG: 66500 -2.72439 46.5731 9.64811 47.9688 -12.6835 -51.9788 4.85825 -51.656 4.8308 TIMING: 66500 CPU: 569.392, 0.00854555/step Wall: 569.392, 0.00854555/step, 0.0795211 hours remaining, 3802.382812 MB of memory in use. ENERGY: 66500 1886.3538 10294.1194 6917.1416 88.6531 -67723.4044 -676.9759 0.0000 0.0000 21985.8685 -27228.2440 310.7458 -49214.1125 -27081.3983 311.2808 68.5749 106.9998 309103.6187 -4.8995 -3.5257 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 -135.309 -193.388 -103.586 -193.388 306.585 -484.101 -103.586 -484.101 1325.05 GPRESSURE: 67000 -82.5118 -170.618 -124.502 -349.162 254.126 -329.456 -74.7693 -381.559 1330.5 PRESSAVG: 67000 1.02889 -10.9659 14.5292 -10.9659 9.93926 -97.4835 14.5292 -97.4835 -1.7609 GPRESSAVG: 67000 2.74998 -10.4365 14.2286 -11.0974 10.8847 -95.6013 15.2924 -97.1096 -1.7545 TIMING: 67000 CPU: 573.669, 0.00855378/step Wall: 573.669, 0.00855378/step, 0.0784096 hours remaining, 3802.382812 MB of memory in use. ENERGY: 67000 1865.5769 10394.9386 6851.9092 81.4452 -68007.9448 -538.2082 0.0000 0.0000 21727.6896 -27624.5935 307.0967 -49352.2832 -27515.6062 310.2885 498.7764 500.7058 311284.1422 3.0691 3.9600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 577.954 LDB: ============== END OF LOAD BALANCING =============== 577.954 LDB: =============== DONE WITH MIGRATION ================ 577.955 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 578.302 LDB: Largest compute 143 load 0.038336 is 12.9% of average load 0.298103 LDB: Average compute 0.010231 is 3.4% of average load 0.298103 LDB: TIME 578.304 LOAD: AVG 0.298103 MAX 0.32305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.38 MB LDB: TIME 578.307 LOAD: AVG 0.298103 MAX 0.32305 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.38 MB LDB: TIME 578.312 LOAD: AVG 0.298103 MAX 0.314291 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.38 MB LDB: ============== END OF LOAD BALANCING =============== 578.315 LDB: =============== DONE WITH MIGRATION ================ 578.317 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 -393.631 -174.696 84.1276 -174.696 702.308 -139.834 84.1276 -139.834 -484.316 GPRESSURE: 67500 -246.696 -109.251 86.221 -199.468 622.619 -107.849 53.3741 80.4226 -383.607 PRESSAVG: 67500 0.963061 -13.8782 -39.1558 -13.8782 5.93847 -36.4522 -39.1558 -36.4522 3.65276 GPRESSAVG: 67500 2.68302 -15.7093 -39.346 -14.9805 5.35795 -36.297 -41.5243 -35.2136 4.32772 TIMING: 67500 CPU: 577.988, 0.00863857/step Wall: 577.988, 0.00863857/step, 0.0779871 hours remaining, 3802.382812 MB of memory in use. ENERGY: 67500 1833.5786 10302.9570 6820.2284 87.5368 -68272.6522 -473.8561 0.0000 0.0000 22038.3856 -27663.8220 311.4880 -49702.2076 -27390.1784 308.5715 -58.5463 -2.5616 310484.5091 3.5181 4.1229 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 159.584 -86.2399 182.885 -86.2399 391.646 -466.191 182.885 -466.191 600.227 GPRESSURE: 68000 275.792 39.4228 89.458 -52.5215 380.526 -433.739 225.798 -131.094 544.716 PRESSAVG: 68000 3.52133 32.0748 1.74405 32.0748 -8.24372 -60.267 1.74405 -60.267 -0.949899 GPRESSAVG: 68000 2.23006 32.2192 0.753236 30.2696 -6.8815 -59.7007 0.597929 -61.7243 -0.0243722 TIMING: 68000 CPU: 582.238, 0.0084983/step Wall: 582.238, 0.0084983/step, 0.0755405 hours remaining, 3802.382812 MB of memory in use. ENERGY: 68000 1863.2988 10408.9011 6855.0173 81.8630 -68144.8551 -529.3337 0.0000 0.0000 21610.8191 -27854.2895 305.4449 -49465.1087 -27727.7793 308.3331 383.8189 400.3447 310842.5476 -1.8908 -1.5586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 -315.733 -230.952 -235.261 -230.952 -737.675 2.19229 -235.261 2.19229 -286.907 GPRESSURE: 68500 -373.437 -200.961 -182.038 -342.997 -594.988 -45.3029 -388.877 -12.6767 -296.697 PRESSAVG: 68500 21.3542 14.0169 -25.687 14.0169 -23.253 -12.0792 -25.687 -12.0792 2.5276 GPRESSAVG: 68500 22.6224 15.2915 -26.1672 14.3158 -21.8273 -13.3916 -25.9199 -12.8293 2.59292 TIMING: 68500 CPU: 586.52, 0.00856431/step Wall: 586.52, 0.00856431/step, 0.0749377 hours remaining, 3802.382812 MB of memory in use. ENERGY: 68500 1872.6911 10306.3977 6824.1741 83.5742 -67885.6771 -576.4136 0.0000 0.0000 21889.8068 -27485.4468 309.3880 -49375.2536 -27217.7787 307.6961 -446.7716 -421.7073 310833.8164 0.2096 1.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 591.661 LDB: ============== END OF LOAD BALANCING =============== 591.661 LDB: =============== DONE WITH MIGRATION ================ 591.662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 592.004 LDB: Largest compute 2965 load 0.038223 is 12.8% of average load 0.298022 LDB: Average compute 0.010237 is 3.4% of average load 0.298022 LDB: TIME 592.007 LOAD: AVG 0.298022 MAX 0.327605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.38 MB LDB: TIME 592.01 LOAD: AVG 0.298022 MAX 0.327605 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.38 MB LDB: TIME 592.015 LOAD: AVG 0.298022 MAX 0.31424 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.38 MB LDB: ============== END OF LOAD BALANCING =============== 592.018 LDB: =============== DONE WITH MIGRATION ================ 592.019 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 502.19 -88.0013 35.7369 -88.0013 -134.991 -50.6387 35.7369 -50.6387 -280.78 GPRESSURE: 69000 380.097 57.3768 158.557 -137.625 107.659 -106.036 -95.2305 -85.4443 -300.034 PRESSAVG: 69000 10.1893 69.6865 -27.2929 69.6865 -1.9634 -49.37 -27.2929 -49.37 9.69256 GPRESSAVG: 69000 8.95693 68.5284 -26.3817 67.0711 -1.83497 -49.7917 -26.8633 -49.4973 10.238 TIMING: 69000 CPU: 590.849, 0.00865886/step Wall: 590.849, 0.00865886/step, 0.0745624 hours remaining, 3802.382812 MB of memory in use. ENERGY: 69000 1891.1628 10318.6412 6853.2993 81.9801 -67927.8678 -612.4275 0.0000 0.0000 21876.9733 -27518.2384 309.2067 -49395.2118 -27335.6357 309.2236 28.8064 62.5741 310551.5619 5.9728 5.7867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 -136.666 76.3563 128.671 76.3563 -330.295 -41.9329 128.671 -41.9329 -136.607 GPRESSURE: 69500 -40.8971 163.331 196.396 61.4194 -241.423 -42.6139 2.18054 198.652 -213.164 PRESSAVG: 69500 -18.4716 48.6243 -18.2042 48.6243 -2.55889 9.58079 -18.2042 9.58079 5.53702 GPRESSAVG: 69500 -17.5593 46.4563 -15.8458 49.0948 -1.32056 9.12232 -18.2097 11.6367 5.56406 TIMING: 69500 CPU: 595.111, 0.00852289/step Wall: 595.111, 0.00852289/step, 0.0722078 hours remaining, 3802.382812 MB of memory in use. ENERGY: 69500 1864.9046 10190.9042 6916.1038 87.1123 -67805.6049 -640.3341 0.0000 0.0000 21840.4657 -27546.4483 308.6907 -49386.9141 -27362.8171 308.7506 -201.1894 -165.1615 311833.7182 -5.1645 -4.4386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 -3.31641 161.306 3.57518 161.306 98.3864 -141.076 3.57518 -141.076 74.6958 GPRESSURE: 70000 -135.304 184.576 92.3039 242.545 71.3751 -189.056 -71.4388 -179.565 275.72 PRESSAVG: 70000 -6.89882 34.4083 54.0524 34.4083 -0.426118 -0.452536 54.0524 -0.452536 -5.37176 GPRESSAVG: 70000 -6.9815 34.8256 53.6217 34.163 1.53891 0.60163 53.6789 1.30073 -9.1343 TIMING: 70000 CPU: 599.421, 0.00862048/step Wall: 599.421, 0.00862048/step, 0.0718374 hours remaining, 3802.382812 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 1870.4294 10357.7828 6855.3606 82.5478 -67807.0203 -557.8596 0.0000 0.0000 21809.3257 -27389.4337 308.2505 -49198.7593 -27206.9772 309.9354 56.5886 70.5971 310104.1091 -4.2322 -4.8590 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 -244.714 -105.274 454.741 -105.274 -512.62 -580.51 454.741 -580.51 -133.405 GPRESSURE: 70500 -188.954 -128.415 435.788 3.4132 -522.013 -647.422 435.03 -425.974 -191.416 PRESSAVG: 70500 -4.53129 46.5571 40.3385 46.5571 3.95175 -38.9973 40.3385 -38.9973 -1.05457 GPRESSAVG: 70500 -3.98499 44.8072 39.4502 44.4955 3.08499 -37.5141 39.4585 -38.123 -0.981423 TIMING: 70500 CPU: 603.691, 0.00853977/step Wall: 603.691, 0.00853977/step, 0.0699787 hours remaining, 3808.382812 MB of memory in use. ENERGY: 70500 1851.8915 10310.0412 6895.5181 82.6735 -67500.9576 -888.4788 0.0000 0.0000 21902.8355 -27346.4766 309.5722 -49249.3121 -27237.9921 310.0800 -296.9130 -300.7942 311658.3035 -0.5447 -0.6271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 605.391 LDB: ============== END OF LOAD BALANCING =============== 605.392 LDB: =============== DONE WITH MIGRATION ================ 605.393 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 605.738 LDB: Largest compute 1466 load 0.038355 is 12.9% of average load 0.298133 LDB: Average compute 0.010244 is 3.4% of average load 0.298133 LDB: TIME 605.741 LOAD: AVG 0.298133 MAX 0.334795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.38 MB LDB: TIME 605.743 LOAD: AVG 0.298133 MAX 0.334795 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: TIME 605.749 LOAD: AVG 0.298133 MAX 0.314467 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: ============== END OF LOAD BALANCING =============== 605.751 LDB: =============== DONE WITH MIGRATION ================ 605.754 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 -38.1659 -110.353 -296.14 -110.353 -293.88 271.813 -296.14 271.813 -220.07 GPRESSURE: 71000 -52.0678 -255.926 -240.796 44.5561 -155.168 451.987 -200.989 167.306 -362.284 PRESSAVG: 71000 2.6464 69.9802 -20.7643 69.9802 23.8579 -21.4483 -20.7643 -21.4483 3.37993 GPRESSAVG: 71000 2.69385 66.6976 -21.9048 69.1695 23.2744 -21.041 -19.2193 -20.4276 2.30012 TIMING: 71000 CPU: 607.968, 0.00855415/step Wall: 607.968, 0.00855416/step, 0.0689085 hours remaining, 3808.382812 MB of memory in use. ENERGY: 71000 1884.2463 10335.0283 6873.8304 86.2466 -67601.8231 -801.6667 0.0000 0.0000 21950.7663 -27273.3719 310.2496 -49224.1382 -27168.6658 310.2720 -184.0385 -189.8400 311822.7864 9.9614 9.4228 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 -1198.32 125.696 -313.407 125.696 -915.584 -45.2563 -313.407 -45.2563 -706.652 GPRESSURE: 71500 -1034.78 81.7051 -239.502 -77.0492 -929.628 -73.1859 -153.656 71.5795 -766.598 PRESSAVG: 71500 -0.700367 48.3125 87.5971 48.3125 -12.8312 38.7793 87.5971 38.7793 -0.307141 GPRESSAVG: 71500 1.50545 45.5829 87.2095 47.0714 -13.3267 38.5279 88.6626 37.2203 -3.47766 TIMING: 71500 CPU: 612.209, 0.0084828/step Wall: 612.209, 0.0084828/step, 0.0671555 hours remaining, 3808.382812 MB of memory in use. ENERGY: 71500 1857.6640 10247.5716 6878.2284 76.7427 -67710.7361 -865.4785 0.0000 0.0000 22159.4854 -27356.5225 313.1996 -49516.0079 -27096.6802 309.0967 -940.1871 -910.3347 311411.1257 -4.6129 -5.0996 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 -199.531 83.5161 -18.0456 83.5161 -150.972 -157.656 -18.0456 -157.656 -247.444 GPRESSURE: 72000 -137.771 314.138 57.4494 242.024 -136.427 32.5111 13.7109 -43.6106 -235.131 PRESSAVG: 72000 -10.0695 43.432 -1.20997 43.432 15.3467 13.0996 -1.20997 13.0996 -7.24923 GPRESSAVG: 72000 -10.1075 45.7981 -1.09834 41.9392 12.6787 14.5749 -1.411 12.8439 -6.475 TIMING: 72000 CPU: 616.468, 0.00851786/step Wall: 616.468, 0.00851786/step, 0.0662501 hours remaining, 3808.382812 MB of memory in use. ENERGY: 72000 1851.9209 10431.0096 6851.9194 89.6455 -67813.2914 -746.1365 0.0000 0.0000 21936.8826 -27398.0499 310.0534 -49334.9326 -27189.1374 310.6186 -199.3156 -169.7763 311218.6320 -0.6573 -1.3013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 619.017 LDB: ============== END OF LOAD BALANCING =============== 619.017 LDB: =============== DONE WITH MIGRATION ================ 619.018 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 619.361 LDB: Largest compute 1092 load 0.038708 is 13.0% of average load 0.298226 LDB: Average compute 0.010256 is 3.4% of average load 0.298226 LDB: TIME 619.363 LOAD: AVG 0.298226 MAX 0.329057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.38 MB LDB: TIME 619.366 LOAD: AVG 0.298226 MAX 0.329057 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: TIME 619.371 LOAD: AVG 0.298226 MAX 0.314535 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: ============== END OF LOAD BALANCING =============== 619.374 LDB: =============== DONE WITH MIGRATION ================ 619.375 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 -51.4149 58.1859 -98.5883 58.1859 -22.7471 -144.536 -98.5883 -144.536 -723.311 GPRESSURE: 72500 52.0392 -6.80587 -129.535 358.793 -183.041 -48.1771 -185.655 -47.3821 -757.5 PRESSAVG: 72500 -12.0739 38.2544 26.4227 38.2544 -0.253212 -65.0993 26.4227 -65.0993 1.09168 GPRESSAVG: 72500 -11.4423 41.2277 26.9771 35.9347 -0.747964 -63.9806 26.7097 -64.2599 1.96459 TIMING: 72500 CPU: 620.733, 0.00852958/step Wall: 620.733, 0.00852958/step, 0.0651565 hours remaining, 3808.382812 MB of memory in use. ENERGY: 72500 1879.9618 10468.3680 6884.3319 78.7421 -67969.0001 -640.0925 0.0000 0.0000 21943.3371 -27354.3517 310.1446 -49297.6888 -27206.7532 309.7688 -265.8245 -296.1674 309913.9894 -3.7451 -3.4086 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 126.319 180.071 -47.7493 180.071 0.98798 -200.935 -47.7493 -200.935 -238.538 GPRESSURE: 73000 116.776 135.052 -209.025 91.7861 27.0931 -176.912 -39.7149 -231.929 -205.808 PRESSAVG: 73000 -0.238587 63.1592 62.6486 63.1592 0.186348 -10.3822 62.6486 -10.3822 9.28297 GPRESSAVG: 73000 0.0558254 60.375 63.4964 64.3449 1.01773 -13.2998 61.7059 -11.2655 8.80775 TIMING: 73000 CPU: 625.001, 0.00853582/step Wall: 625.001, 0.00853582/step, 0.0640186 hours remaining, 3808.382812 MB of memory in use. ENERGY: 73000 1894.1780 10437.4048 6899.8223 77.3386 -67978.0991 -564.8632 0.0000 0.0000 22118.4154 -27115.8032 312.6192 -49234.2187 -26805.6739 309.7036 -37.0768 -20.6463 310924.5953 3.0769 3.2938 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 -394.332 105.613 147.59 105.613 188.408 -157.161 147.59 -157.161 -418.586 GPRESSURE: 73500 -418.934 140.653 89.8034 104.736 205.738 10.7568 128.183 -342.735 -330.442 PRESSAVG: 73500 -14.4164 62.7631 22.962 62.7631 1.04858 -24.0942 22.962 -24.0942 -5.10137 GPRESSAVG: 73500 -14.4281 63.5758 23.7373 63.4926 1.06703 -22.8001 21.9347 -23.9805 -5.49232 TIMING: 73500 CPU: 629.263, 0.00852517/step Wall: 629.263, 0.00852517/step, 0.0627547 hours remaining, 3808.382812 MB of memory in use. ENERGY: 73500 1884.1798 10417.1726 6866.7752 84.0678 -67919.5690 -604.2612 0.0000 0.0000 21986.8102 -27284.8245 310.7591 -49271.6347 -27128.8702 311.6628 -208.1700 -181.2127 312003.9761 -6.1564 -6.2845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 632.65 LDB: ============== END OF LOAD BALANCING =============== 632.65 LDB: =============== DONE WITH MIGRATION ================ 632.651 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 632.994 LDB: Largest compute 3129 load 0.040010 is 13.4% of average load 0.298526 LDB: Average compute 0.010237 is 3.4% of average load 0.298526 LDB: TIME 632.997 LOAD: AVG 0.298526 MAX 0.325894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.38 MB LDB: TIME 632.999 LOAD: AVG 0.298526 MAX 0.325894 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: TIME 633.004 LOAD: AVG 0.298526 MAX 0.314675 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: ============== END OF LOAD BALANCING =============== 633.006 LDB: =============== DONE WITH MIGRATION ================ 633.008 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 -143.524 -73.1289 -120.854 -73.1289 6.1015 -68.6522 -120.854 -68.6522 -372.606 GPRESSURE: 74000 -121.794 -208.978 -100.065 -130.807 61.0221 -259.072 -6.65992 -48.9902 -346.109 PRESSAVG: 74000 16.0674 133.015 -40.6032 133.015 2.58189 -2.18806 -40.6032 -2.18806 5.57813 GPRESSAVG: 74000 15.7813 132.061 -42.0403 133.562 3.68524 -1.73776 -40.1572 -1.39137 5.07273 TIMING: 74000 CPU: 633.501, 0.00847575/step Wall: 633.501, 0.00847575/step, 0.0612138 hours remaining, 3808.382812 MB of memory in use. ENERGY: 74000 1884.6536 10322.4967 6944.3511 77.8721 -67759.3695 -593.3141 0.0000 0.0000 21897.9540 -27225.3560 309.5032 -49123.3100 -27085.4507 310.4240 -170.0097 -135.6269 312346.6073 8.0758 8.1797 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 276.104 27.7917 -15.3432 27.7917 -694.419 -77.909 -15.3432 -77.909 -125.688 GPRESSURE: 74500 314.922 -90.8742 102.655 24.1486 -661.273 -30.503 23.4552 157.08 -109.174 PRESSAVG: 74500 2.82821 12.9097 -69.6126 12.9097 2.54564 61.2174 -69.6126 61.2174 10.08 GPRESSAVG: 74500 4.49675 14.3673 -68.7653 11.9623 2.48561 61.256 -68.5519 62.9133 8.23485 TIMING: 74500 CPU: 637.718, 0.00843268/step Wall: 637.718, 0.00843268/step, 0.0597315 hours remaining, 3808.382812 MB of memory in use. ENERGY: 74500 1896.3052 10419.2375 6850.1683 83.6723 -67747.8340 -618.8234 0.0000 0.0000 21841.6877 -27275.5863 308.7079 -49117.2740 -27133.8798 310.5422 -181.3344 -151.8414 312266.2749 5.1513 5.0724 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 -631.03 219.773 -424.505 219.773 256.613 -157.219 -424.505 -157.219 424.761 GPRESSURE: 75000 -757.212 275.402 -398.305 310.452 350.988 -20.4593 -345.598 -18.5758 488.048 PRESSAVG: 75000 5.75161 58.9688 -71.4548 58.9688 -3.3781 62.6353 -71.4548 62.6353 3.89411 GPRESSAVG: 75000 5.08547 57.4133 -74.1025 58.5272 -0.846232 61.0707 -70.8985 64.3623 4.71753 TIMING: 75000 CPU: 641.937, 0.00843821/step Wall: 641.937, 0.00843821/step, 0.0585987 hours remaining, 3808.382812 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 1890.2356 10332.8754 6919.2511 90.6369 -67595.8614 -770.2409 0.0000 0.0000 21934.0761 -27199.0272 310.0137 -49133.1034 -27095.7944 310.7567 16.7812 27.2748 312310.1753 2.0892 2.9856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 646.18 LDB: ============== END OF LOAD BALANCING =============== 646.18 LDB: =============== DONE WITH MIGRATION ================ 646.182 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 646.521 LDB: Largest compute 143 load 0.038377 is 12.9% of average load 0.297392 LDB: Average compute 0.010216 is 3.4% of average load 0.297392 LDB: TIME 646.523 LOAD: AVG 0.297392 MAX 0.331963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.38 MB LDB: TIME 646.526 LOAD: AVG 0.297392 MAX 0.331963 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: TIME 646.53 LOAD: AVG 0.297392 MAX 0.313448 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: ============== END OF LOAD BALANCING =============== 646.532 LDB: =============== DONE WITH MIGRATION ================ 646.534 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 603.324 -25.7791 -139.08 -25.7791 -380.942 -312.45 -139.08 -312.45 839.67 GPRESSURE: 75500 564.984 -150.097 -13.0578 -50.4768 -369.608 -239.453 -347.703 -224.767 899.526 PRESSAVG: 75500 13.3957 82.3438 -20.5061 82.3438 3.92096 59.9782 -20.5061 59.9782 6.2627 GPRESSAVG: 75500 14.967 80.8887 -20.2079 82.02 1.5386 58.0888 -20.6852 60.7431 9.09367 TIMING: 75500 CPU: 646.193, 0.00851267/step Wall: 646.193, 0.00851267/step, 0.0579334 hours remaining, 3808.382812 MB of memory in use. ENERGY: 75500 1817.8655 10266.2467 6885.3047 87.6423 -67611.9795 -598.4316 0.0000 0.0000 21830.8990 -27322.4528 308.5554 -49153.3519 -27211.7506 310.1486 354.0174 364.9676 311277.1021 7.8598 8.5331 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 201.434 -18.6603 3.55971 -18.6603 308.953 252.009 3.55971 252.009 496.239 GPRESSURE: 76000 204.196 111.266 -73.5003 -80.5959 368.717 211.884 -151.678 254.503 567.369 PRESSAVG: 76000 -21.2187 40.9099 17.0388 40.9099 15.9925 -5.66182 17.0388 -5.66182 13.702 GPRESSAVG: 76000 -19.6632 39.2487 15.1234 42.0972 13.3766 -5.20321 18.3728 -5.50408 15.3534 TIMING: 76000 CPU: 650.435, 0.00848482/step Wall: 650.435, 0.00848482/step, 0.0565655 hours remaining, 3808.382812 MB of memory in use. ENERGY: 76000 1835.0693 10239.5259 6907.1588 80.8933 -67656.8817 -776.7572 0.0000 0.0000 22020.5028 -27350.4888 311.2353 -49370.9916 -27241.8304 311.0633 335.5421 380.0940 310393.3711 2.8253 3.0223 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 291.16 52.41 117.957 52.41 304.956 -301.704 117.957 -301.704 -269.15 GPRESSURE: 76500 131.804 -54.8262 -102.567 8.24084 359.321 -367.656 72.7101 -170.231 -176.629 PRESSAVG: 76500 5.1684 93.779 6.65894 93.779 -3.42547 3.63682 6.65894 3.63682 -11.3832 GPRESSAVG: 76500 5.24247 90.0415 7.0938 93.6922 -4.33722 2.65118 4.80889 6.13437 -10.8061 TIMING: 76500 CPU: 654.665, 0.00845891/step Wall: 654.665, 0.00845891/step, 0.0552179 hours remaining, 3808.382812 MB of memory in use. ENERGY: 76500 1873.0870 10266.3578 6943.7599 75.5745 -67758.2785 -628.1036 0.0000 0.0000 21994.1092 -27233.4936 310.8622 -49227.6028 -27010.5189 309.6499 108.9888 104.8321 310011.9069 -3.2134 -3.3003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 659.726 LDB: ============== END OF LOAD BALANCING =============== 659.727 LDB: =============== DONE WITH MIGRATION ================ 659.728 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 660.066 LDB: Largest compute 143 load 0.040126 is 13.4% of average load 0.298475 LDB: Average compute 0.010264 is 3.4% of average load 0.298475 LDB: TIME 660.068 LOAD: AVG 0.298475 MAX 0.32358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.38 MB LDB: TIME 660.071 LOAD: AVG 0.298475 MAX 0.32358 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: TIME 660.074 LOAD: AVG 0.298475 MAX 0.314694 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: ============== END OF LOAD BALANCING =============== 660.076 LDB: =============== DONE WITH MIGRATION ================ 660.079 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 146.244 -187.431 -273.971 -187.431 -160.852 35.2325 -273.971 35.2325 605.014 GPRESSURE: 77000 264.115 -235.236 -337.52 -459.88 -22.8045 -66.0255 -118.785 211.777 472.175 PRESSAVG: 77000 10.5899 79.8087 -2.52327 79.8087 3.15354 -14.796 -2.52327 -14.796 -7.01355 GPRESSAVG: 77000 10.8235 77.929 -3.96115 78.2878 2.92371 -14.5745 -2.92099 -14.6057 -6.07284 TIMING: 77000 CPU: 658.9, 0.00847122/step Wall: 658.9, 0.00847122/step, 0.0541217 hours remaining, 3808.382812 MB of memory in use. ENERGY: 77000 1875.5273 10368.3051 6937.3794 78.4567 -67806.9627 -693.1352 0.0000 0.0000 22100.1475 -27140.2819 312.3610 -49240.4294 -26949.9906 310.6904 196.8021 237.8286 310724.2154 2.2433 2.5581 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 108.425 -194.61 -146.528 -194.61 -40.5715 -111.124 -146.528 -111.124 273.822 GPRESSURE: 77500 154.137 -338.716 -291.749 -140.041 -126.52 -83.2046 -98.5044 26.9312 242.873 PRESSAVG: 77500 -14.1802 78.8109 64.0558 78.8109 2.4644 -47.1085 64.0558 -47.1085 1.64249 GPRESSAVG: 77500 -13.4512 77.9787 64.2755 79.4983 1.66564 -48.3477 63.1148 -45.9278 1.85221 TIMING: 77500 CPU: 663.113, 0.00842494/step Wall: 663.113, 0.00842494/step, 0.0526559 hours remaining, 3808.382812 MB of memory in use. ENERGY: 77500 1888.3376 10432.3699 6898.3763 80.6744 -67746.8774 -698.0535 0.0000 0.0000 21899.8629 -27245.3099 309.5302 -49145.1727 -27185.8840 311.5497 113.8917 90.1633 310813.8368 -3.3578 -3.3111 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 478.614 408.151 -490.395 408.151 -173.575 76.1667 -490.395 76.1667 -599.863 GPRESSURE: 78000 448.301 645.828 -366.668 233.894 -44.7225 125.701 -331.354 -77.6956 -511.783 PRESSAVG: 78000 -1.24874 85.9606 -1.73711 85.9606 -0.33978 14.8033 -1.73711 14.8033 -5.46953 GPRESSAVG: 78000 0.11738 85.1661 -2.29534 85.7483 0.0952506 12.7469 -2.51409 15.2827 -7.31021 TIMING: 78000 CPU: 667.337, 0.00844793/step Wall: 667.337, 0.00844793/step, 0.0516262 hours remaining, 3808.382812 MB of memory in use. ENERGY: 78000 1868.0350 10179.5281 6940.0680 87.2929 -67882.8302 -583.9548 0.0000 0.0000 21904.3379 -27487.5230 309.5934 -49391.8609 -27361.3753 310.2409 -98.2748 -36.0684 312596.0338 -2.3527 -2.3659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 1042.45 6.81507 -177.947 6.81507 178.458 -343.257 -177.947 -343.257 521.608 GPRESSURE: 78500 1008.29 -4.26715 -132.57 70.45 181.795 -342.831 -100.735 -263.812 539.19 PRESSAVG: 78500 12.4104 121.246 -13.3697 121.246 9.36206 -12.4788 -13.3697 -12.4788 17.0902 GPRESSAVG: 78500 12.7271 120.4 -13.375 123.524 9.46062 -12.1403 -11.7322 -9.33526 15.4203 TIMING: 78500 CPU: 671.552, 0.00842983/step Wall: 671.552, 0.00842983/step, 0.0503448 hours remaining, 3808.382812 MB of memory in use. ENERGY: 78500 1904.2685 10230.9296 6883.2427 95.8955 -68012.3601 -535.6143 0.0000 0.0000 21843.2712 -27590.3669 308.7303 -49433.6381 -27404.6700 309.2224 580.8373 576.4255 310851.0215 12.9542 12.5360 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 ============== 673.259 LDB: ============== END OF LOAD BALANCING =============== 673.259 LDB: =============== DONE WITH MIGRATION ================ 673.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 673.604 LDB: Largest compute 116 load 0.038993 is 13.1% of average load 0.297980 LDB: Average compute 0.010215 is 3.4% of average load 0.297980 LDB: TIME 673.607 LOAD: AVG 0.29798 MAX 0.330947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.38 MB LDB: TIME 673.61 LOAD: AVG 0.29798 MAX 0.330947 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: TIME 673.614 LOAD: AVG 0.29798 MAX 0.314242 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: ============== END OF LOAD BALANCING =============== 673.616 LDB: =============== DONE WITH MIGRATION ================ 673.62 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 -1040.99 346.431 -9.19843 346.431 -434.112 1.83258 -9.19843 1.83258 97.1921 GPRESSURE: 79000 -986.217 268.947 -18.1025 253.986 -451.173 -61.3094 199.613 -129.856 105.656 PRESSAVG: 79000 11.5731 74.1018 0.39119 74.1018 -1.78672 -27.186 0.39119 -27.186 -20.8525 GPRESSAVG: 79000 9.29178 72.6838 1.18343 71.8031 -0.843943 -28.2443 0.962659 -28.7537 -20.9473 TIMING: 79000 CPU: 675.809, 0.0085136/step Wall: 675.809, 0.00851359/step, 0.0496626 hours remaining, 3808.382812 MB of memory in use. ENERGY: 79000 1843.8680 10376.8804 6928.7929 85.2663 -67729.0845 -737.0039 0.0000 0.0000 21890.6674 -27340.6134 309.4002 -49231.2808 -27199.2558 308.6759 -459.3049 -443.9115 312395.7974 -3.6887 -4.1665 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 394.022 -24.2405 -16.748 -24.2405 627.701 25.679 -16.748 25.679 1424.44 GPRESSURE: 79500 641.237 -143.232 -80.9506 -150.53 488.897 146.669 45.1488 106.828 1425.76 PRESSAVG: 79500 2.27648 -30.1565 4.90479 -30.1565 1.84517 -10.437 4.90479 -10.437 -1.40184 GPRESSAVG: 79500 1.97777 -30.022 5.17006 -30.5512 0.94168 -9.55033 5.26839 -9.76734 -1.89397 TIMING: 79500 CPU: 680.056, 0.00849509/step Wall: 680.056, 0.0084951/step, 0.0483749 hours remaining, 3808.382812 MB of memory in use. ENERGY: 79500 1783.2454 10401.3154 6828.5218 88.0306 -67988.9309 -555.2575 0.0000 0.0000 22000.0431 -27443.0321 310.9461 -49443.0751 -27238.4794 309.5950 815.3874 851.9652 309829.3610 0.9066 0.3418 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 716.585 102.79 90.1468 102.79 -277.238 -403.172 90.1468 -403.172 -177.616 GPRESSURE: 80000 519.586 136.343 4.10914 333.727 -227.59 -357.904 73.5809 -382.248 -40.9997 PRESSAVG: 80000 -0.406304 47.5129 5.55526 47.5129 7.49751 0.188083 5.55526 0.188083 -4.08622 GPRESSAVG: 80000 -1.62613 46.2317 5.82634 47.3561 6.62149 -0.343555 6.00206 -1.38075 -4.56188 TIMING: 80000 CPU: 684.332, 0.00855143/step Wall: 684.332, 0.00855143/step, 0.0475079 hours remaining, 3808.382812 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 1851.3400 10242.6062 6880.7949 99.4339 -67936.6549 -688.1187 0.0000 0.0000 21907.3420 -27643.2566 309.6359 -49550.5987 -27563.0167 309.9992 87.2435 83.6655 310332.1335 1.0017 0.1445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 686.881 LDB: ============== END OF LOAD BALANCING =============== 686.881 LDB: =============== DONE WITH MIGRATION ================ 686.882 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 687.223 LDB: Largest compute 2966 load 0.040928 is 13.7% of average load 0.299257 LDB: Average compute 0.010224 is 3.4% of average load 0.299257 LDB: TIME 687.226 LOAD: AVG 0.299257 MAX 0.327291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.38 MB LDB: TIME 687.228 LOAD: AVG 0.299257 MAX 0.327291 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: TIME 687.233 LOAD: AVG 0.299257 MAX 0.315539 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: ============== END OF LOAD BALANCING =============== 687.235 LDB: =============== DONE WITH MIGRATION ================ 687.238 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 470.636 478.324 -287.717 478.324 202.082 557.508 -287.717 557.508 191.989 GPRESSURE: 80500 403.437 487.598 -315.305 311.1 393.978 310.46 -120.084 403.9 199.065 PRESSAVG: 80500 4.69332 109.422 30.1396 109.422 14.7374 17.2514 30.1396 17.2514 6.1244 GPRESSAVG: 80500 5.11897 109.944 30.3388 110.923 14.8303 16.1917 31.0409 16.9786 3.80332 TIMING: 80500 CPU: 688.618, 0.00857217/step Wall: 688.618, 0.00857217/step, 0.0464326 hours remaining, 3808.382812 MB of memory in use. ENERGY: 80500 1876.5837 10292.8110 6960.0762 81.8994 -67922.7496 -634.1657 0.0000 0.0000 22031.4093 -27314.1356 311.3894 -49345.5449 -27075.2335 309.2580 288.2359 332.1599 310519.4278 8.5184 7.9175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 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 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 -295.682 127.644 -340.349 127.644 -7.93797 -232.835 -340.349 -232.835 -428.584 GPRESSURE: 81000 -361.874 7.1974 -188.146 193.064 58.4451 -327.948 -281.457 -174.664 -334.245 PRESSAVG: 81000 12.7126 44.1031 50.0062 44.1031 -7.42157 -15.0861 50.0062 -15.0861 0.963971 GPRESSAVG: 81000 14.5937 44.0719 49.5144 42.7127 -9.26773 -15.5625 50.6353 -11.1446 2.37512 TIMING: 81000 CPU: 692.904, 0.00857299/step Wall: 692.904, 0.00857299/step, 0.0452463 hours remaining, 3808.382812 MB of memory in use. ENERGY: 81000 1957.9276 10278.2606 6904.8046 85.2252 -67681.2672 -748.6150 0.0000 0.0000 21971.3329 -27232.3312 310.5403 -49203.6641 -27061.2870 309.9532 -244.0678 -212.5581 311074.4565 2.0850 2.5670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 -610.676 -73.3917 246.087 -73.3917 -45.1235 -17.7608 246.087 -17.7608 -302.499 GPRESSURE: 81500 -510.482 -88.6267 271.704 -134.663 -96.2038 74.8092 163.961 -1.21754 -259.317 PRESSAVG: 81500 -4.24136 19.1674 96.889 19.1674 -0.896148 2.03865 96.889 2.03865 -4.71966 GPRESSAVG: 81500 -3.48168 18.0493 96.303 19.9254 0.411711 4.44627 96.1089 -0.51668 -5.18552 TIMING: 81500 CPU: 697.171, 0.00853233/step Wall: 697.171, 0.00853233/step, 0.0438467 hours remaining, 3808.382812 MB of memory in use. ENERGY: 81500 1885.2491 10386.5672 6993.9398 100.4161 -67712.2074 -737.4728 0.0000 0.0000 21960.5037 -27123.0044 310.3873 -49083.5080 -26961.2544 311.1349 -319.4328 -288.6674 310608.0262 -3.2857 -2.7518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 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 LDB: ============= START OF LOAD BALANCING ============== 700.596 LDB: ============== END OF LOAD BALANCING =============== 700.596 LDB: =============== DONE WITH MIGRATION ================ 700.598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 700.935 LDB: Largest compute 666 load 0.039707 is 13.3% of average load 0.297617 LDB: Average compute 0.010206 is 3.4% of average load 0.297617 LDB: TIME 700.938 LOAD: AVG 0.297617 MAX 0.327291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.38 MB LDB: TIME 700.94 LOAD: AVG 0.297617 MAX 0.327291 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: TIME 700.944 LOAD: AVG 0.297617 MAX 0.31385 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.38 MB LDB: ============== END OF LOAD BALANCING =============== 700.947 LDB: =============== DONE WITH MIGRATION ================ 700.95 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 452.709 -229.962 -173.934 -229.962 242.451 -101.667 -173.934 -101.667 -73.0222 GPRESSURE: 82000 489.363 -289.471 -16.4054 -228.697 123.564 -137.972 -90.8425 -51.6615 -8.37521 PRESSAVG: 82000 -0.574689 41.0244 104.041 41.0244 13.7569 10.0334 104.041 10.0334 -5.1946 GPRESSAVG: 82000 -0.18083 39.1019 105.185 42.1013 13.3995 11.0799 104.848 11.8292 -4.38342 TIMING: 82000 CPU: 701.461, 0.00857983/step Wall: 701.461, 0.00857983/step, 0.0428992 hours remaining, 3808.382812 MB of memory in use. ENERGY: 82000 1833.3406 10339.1579 6895.8685 102.6992 -67833.0287 -655.0797 0.0000 0.0000 21832.6019 -27484.4403 308.5795 -49317.0422 -27418.5746 310.8379 207.3792 201.5172 311895.5531 2.6625 2.9451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 288.413 358.299 19.9099 358.299 -502.748 274.051 19.9099 274.051 114.632 GPRESSURE: 82500 150.259 209.245 -105.341 314.184 -365.469 281.068 104.972 349.418 129.32 PRESSAVG: 82500 0.587654 -31.3975 61.2447 -31.3975 10.3334 -6.5316 61.2447 -6.5316 -1.40181 GPRESSAVG: 82500 0.12447 -34.5672 61.5488 -30.8473 11.4472 -6.10267 61.1966 -6.43821 -2.74358 TIMING: 82500 CPU: 705.796, 0.0086707/step Wall: 705.796, 0.0086707/step, 0.0421492 hours remaining, 3814.382812 MB of memory in use. ENERGY: 82500 1815.9845 10410.3231 6962.2823 81.9270 -67950.7340 -596.3668 0.0000 0.0000 21917.0479 -27359.5360 309.7731 -49276.5839 -27230.9811 309.1455 -33.2343 -28.6300 310987.6130 3.1731 2.9427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 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 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 285.941 346.791 115.45 346.791 285.39 -52.6905 115.45 -52.6905 247.766 GPRESSURE: 83000 231.21 110.786 -95.6811 279.812 509.933 18.7519 164.076 27.7294 147.245 PRESSAVG: 83000 -12.4997 33.5422 73.8473 33.5422 10.7311 13.2901 73.8473 13.2901 14.6318 GPRESSAVG: 83000 -13.2934 33.8967 72.4019 32.1253 8.74846 12.5789 74.3763 14.7723 17.3156 TIMING: 83000 CPU: 710.123, 0.00865436/step Wall: 710.123, 0.00865436/step, 0.0408678 hours remaining, 3814.382812 MB of memory in use. ENERGY: 83000 1821.6840 10375.3199 6932.7094 82.3305 -68014.7594 -454.8464 0.0000 0.0000 21962.0283 -27295.5336 310.4088 -49257.5619 -27079.2373 308.3367 273.0321 296.1297 310815.8701 4.2878 4.2569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 714.378 LDB: ============== END OF LOAD BALANCING =============== 714.378 LDB: =============== DONE WITH MIGRATION ================ 714.379 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 714.725 LDB: Largest compute 666 load 0.040076 is 13.4% of average load 0.298071 LDB: Average compute 0.010219 is 3.4% of average load 0.298071 LDB: TIME 714.727 LOAD: AVG 0.298071 MAX 0.328051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 714.73 LOAD: AVG 0.298071 MAX 0.328051 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: TIME 714.734 LOAD: AVG 0.298071 MAX 0.314397 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 714.737 LDB: =============== DONE WITH MIGRATION ================ 714.739 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 -35.7437 23.8221 90.8959 23.8221 123.431 362.888 90.8959 362.888 -455.926 GPRESSURE: 83500 -12.1548 -24.0996 -117.572 165.245 71.7757 286.724 22.963 312.945 -406.129 PRESSAVG: 83500 -3.1162 -3.99464 41.7413 -3.99464 -10.2129 39.9889 41.7413 39.9889 14.8721 GPRESSAVG: 83500 -4.16655 -1.57777 42.1995 -4.53887 -11.5027 38.0142 42.6808 40.0902 14.8796 TIMING: 83500 CPU: 714.401, 0.00855592/step Wall: 714.401, 0.00855592/step, 0.0392146 hours remaining, 3814.382812 MB of memory in use. ENERGY: 83500 1875.7026 10264.3582 6945.9771 86.7456 -67761.1638 -570.1286 0.0000 0.0000 21934.4255 -27224.0835 310.0187 -49158.5090 -27121.3487 310.2135 -122.7461 -115.5028 310993.8462 0.5143 -0.2632 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 -525.847 31.4196 248.451 31.4196 -113.698 -484.206 248.451 -484.206 -423.493 GPRESSURE: 84000 -601.519 24.0321 223.207 -94.288 -130.732 -315.039 -34.4444 -664.306 -356.755 PRESSAVG: 84000 8.03756 -37.1738 42.5692 -37.1738 -2.62613 4.93723 42.5692 4.93723 -10.3846 GPRESSAVG: 84000 6.34417 -34.8112 41.1613 -37.6525 -1.21326 4.00328 42.2914 4.35991 -9.78482 TIMING: 84000 CPU: 718.655, 0.00850847/step Wall: 718.655, 0.00850848/step, 0.0378154 hours remaining, 3814.382812 MB of memory in use. ENERGY: 84000 1870.3029 10480.5352 6935.0268 82.6521 -67550.6502 -747.0054 0.0000 0.0000 21945.0361 -26984.1026 310.1686 -48929.1387 -26847.3357 310.6756 -354.3458 -363.0018 311192.5911 -1.6577 -1.5513 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 -3.48474 -68.2139 169.074 -68.2139 -21.1573 -131.757 169.074 -131.757 190.044 GPRESSURE: 84500 111.104 -126.515 144.12 -141.031 -18.4855 -119.765 -128.256 108.318 109.389 PRESSAVG: 84500 -6.44357 -92.6789 -4.15662 -92.6789 -0.757539 62.7684 -4.15662 62.7684 16.2111 GPRESSAVG: 84500 -8.63757 -93.0514 -5.32588 -91.7136 -0.810345 63.1141 -5.07907 62.6801 14.7629 TIMING: 84500 CPU: 722.903, 0.00849576/step Wall: 722.903, 0.00849576/step, 0.036579 hours remaining, 3814.382812 MB of memory in use. ENERGY: 84500 1827.0391 10276.9792 6969.2757 85.5722 -67843.9384 -662.9081 0.0000 0.0000 22032.9737 -27315.0066 311.4115 -49347.9803 -27117.2423 310.6109 55.1340 67.3360 311080.9126 3.0033 1.7716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 728.004 LDB: ============== END OF LOAD BALANCING =============== 728.004 LDB: =============== DONE WITH MIGRATION ================ 728.006 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 728.346 LDB: Largest compute 850 load 0.039095 is 13.1% of average load 0.299578 LDB: Average compute 0.010227 is 3.4% of average load 0.299578 LDB: TIME 728.35 LOAD: AVG 0.299578 MAX 0.328876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 728.351 LOAD: AVG 0.299578 MAX 0.328876 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: TIME 728.356 LOAD: AVG 0.299578 MAX 0.315931 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 728.359 LDB: =============== DONE WITH MIGRATION ================ 728.362 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 33.9632 -49.4612 -134.286 -49.4612 -787.937 171.701 -134.286 171.701 -71.2226 GPRESSURE: 85000 -55.6816 10.1813 -104.233 140.052 -728.322 214.087 -149.088 120.096 -4.45763 PRESSAVG: 85000 1.27008 -29.4377 35.0028 -29.4377 -4.182 -27.8885 35.0028 -27.8885 -10.2348 GPRESSAVG: 85000 -1.29547 -27.9876 32.7636 -28.6933 -4.04826 -28.0086 37.0631 -28.7833 -9.05678 TIMING: 85000 CPU: 727.186, 0.00856487/step Wall: 727.186, 0.00856487/step, 0.035687 hours remaining, 3814.382812 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 1864.4024 10383.3484 6950.3927 88.7433 -67984.6809 -637.8722 0.0000 0.0000 21795.4422 -27540.2241 308.0543 -49335.6663 -27554.9853 309.7131 -275.0654 -262.8204 311167.3874 -4.3823 -4.8002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 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 -239.253 390.727 43.5116 390.727 735.61 222.974 43.5116 222.974 233.835 GPRESSURE: 85500 -107.594 275.964 117.176 358.018 695.035 266.449 76.2916 291.265 233.767 PRESSAVG: 85500 18.6867 -12.4903 -25.8457 -12.4903 1.15721 14.1365 -25.8457 14.1365 0.458937 GPRESSAVG: 85500 19.6465 -13.8157 -23.6192 -9.85524 1.08789 13.1093 -25.7692 15.327 2.80739 TIMING: 85500 CPU: 731.448, 0.00852568/step Wall: 731.448, 0.00852568/step, 0.0343395 hours remaining, 3814.382812 MB of memory in use. ENERGY: 85500 1835.2935 10397.6064 6936.8516 92.9747 -68205.5870 -489.8196 0.0000 0.0000 21960.7370 -27471.9434 310.3906 -49432.6804 -27292.0310 309.2074 243.3974 273.7361 309913.2779 6.7676 7.8473 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 -322.541 145.975 129.743 145.975 2.31947 -123.462 129.743 -123.462 -428.292 GPRESSURE: 86000 -367.807 399.122 200.33 107.032 105.89 -19.1977 244.75 -50.6742 -478.816 PRESSAVG: 86000 -12.3848 -54.7115 51.0511 -54.7115 -3.25481 33.6965 51.0511 33.6965 2.18272 GPRESSAVG: 86000 -12.5192 -53.1661 52.7609 -55.5627 -4.40847 34.0585 49.2714 35.6253 0.960874 TIMING: 86000 CPU: 735.713, 0.00852833/step Wall: 735.713, 0.00852833/step, 0.0331657 hours remaining, 3814.382812 MB of memory in use. ENERGY: 86000 1914.0802 10290.5014 6938.7077 83.8853 -67727.8366 -710.7841 0.0000 0.0000 21743.0577 -27468.3884 307.3139 -49211.4461 -27369.8859 309.9762 -249.5047 -246.9108 310220.0983 -4.4856 -5.3223 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 -186.642 -99.9863 -430.129 -99.9863 -217.523 409.116 -430.129 409.116 151.769 GPRESSURE: 86500 -300.09 -107.849 -333.316 -34.0699 -339.416 554.042 -503.862 295.168 358.577 PRESSAVG: 86500 14.1591 -59.2033 -4.75064 -59.2033 0.357454 29.2836 -4.75064 29.2836 1.80769 GPRESSAVG: 86500 14.5192 -59.5184 -4.61888 -58.3562 -0.537309 29.9236 -4.41832 30.9773 3.8691 TIMING: 86500 CPU: 739.98, 0.00853383/step Wall: 739.98, 0.00853383/step, 0.0320019 hours remaining, 3814.382812 MB of memory in use. ENERGY: 86500 1808.0897 10217.6017 6921.7649 98.7020 -67833.8701 -691.1236 0.0000 0.0000 21767.3227 -27711.5125 307.6569 -49478.8352 -27646.6111 309.0600 -84.1320 -93.6431 310879.7317 5.4414 5.9503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 741.679 LDB: ============== END OF LOAD BALANCING =============== 741.679 LDB: =============== DONE WITH MIGRATION ================ 741.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 742.022 LDB: Largest compute 1942 load 0.036857 is 12.3% of average load 0.298668 LDB: Average compute 0.010236 is 3.4% of average load 0.298668 LDB: TIME 742.026 LOAD: AVG 0.298668 MAX 0.325103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 742.028 LOAD: AVG 0.298668 MAX 0.325103 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: TIME 742.033 LOAD: AVG 0.298668 MAX 0.314877 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 742.035 LDB: =============== DONE WITH MIGRATION ================ 742.037 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 350.825 36.5777 129.071 36.5777 37.6988 -206.358 129.071 -206.358 -308.034 GPRESSURE: 87000 416.843 69.9508 154.378 -49.1493 -33.6589 -64.0165 -16.9948 -379.558 -233.187 PRESSAVG: 87000 9.63221 1.03122 -13.069 1.03122 -4.10792 -10.3849 -13.069 -10.3849 0.641388 GPRESSAVG: 87000 10.2998 -0.00309833 -9.86035 0.540445 -3.62428 -11.1872 -13.2492 -8.13103 -0.522075 TIMING: 87000 CPU: 744.231, 0.00850202/step Wall: 744.231, 0.00850202/step, 0.0307017 hours remaining, 3814.382812 MB of memory in use. ENERGY: 87000 1919.3347 10292.0182 6926.6287 80.7728 -67778.4516 -694.5430 0.0000 0.0000 21989.5099 -27264.7303 310.7972 -49254.2402 -27100.4318 309.3504 26.8298 49.9989 310702.0277 2.0552 2.0511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -12.6093 454.804 -18.796 454.804 28.0845 374.423 -18.796 374.423 -280.663 GPRESSURE: 87500 35.9358 508.722 159.464 277.951 16.8932 194.329 231.348 171.287 -228.774 PRESSAVG: 87500 7.7652 -23.8626 35.3653 -23.8626 -15.0893 -45.2618 35.3653 -45.2618 18.12 GPRESSAVG: 87500 7.8538 -24.1818 33.2135 -25.0957 -15.0865 -44.4095 37.1677 -43.7958 17.5765 TIMING: 87500 CPU: 748.485, 0.00850937/step Wall: 748.485, 0.00850937/step, 0.0295464 hours remaining, 3814.382812 MB of memory in use. ENERGY: 87500 1862.3834 10170.0688 6885.8501 86.8306 -68010.4787 -553.6510 0.0000 0.0000 21791.7102 -27767.2866 308.0016 -49558.9968 -27674.2869 309.9196 -88.3960 -58.6482 310432.8195 3.5986 3.4480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 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 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 -492.62 292.874 177.515 292.874 56.6989 150.251 177.515 150.251 -216.951 GPRESSURE: 88000 -550.556 397.521 182.886 273.698 42.0718 20.3449 59.8975 159.7 -112.713 PRESSAVG: 88000 17.6385 -1.06123 50.8345 -1.06123 -12.9081 5.05042 50.8345 5.05042 14.7078 GPRESSAVG: 88000 18.9984 0.0174251 50.3122 -2.58337 -13.4273 5.78609 51.6163 6.17265 14.9199 TIMING: 88000 CPU: 752.787, 0.00860446/step Wall: 752.787, 0.00860446/step, 0.0286815 hours remaining, 3814.382812 MB of memory in use. ENERGY: 88000 1798.9203 10337.6250 6947.2903 76.0258 -67960.0136 -759.7744 0.0000 0.0000 21903.6935 -27656.2331 309.5843 -49559.9266 -27449.5076 308.7190 -217.6240 -207.0657 311513.4345 6.4794 6.8303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 755.331 LDB: ============== END OF LOAD BALANCING =============== 755.331 LDB: =============== DONE WITH MIGRATION ================ 755.332 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 755.675 LDB: Largest compute 2965 load 0.040483 is 13.5% of average load 0.299014 LDB: Average compute 0.010232 is 3.4% of average load 0.299014 LDB: TIME 755.679 LOAD: AVG 0.299014 MAX 0.335686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 755.68 LOAD: AVG 0.299014 MAX 0.335686 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: TIME 755.685 LOAD: AVG 0.299014 MAX 0.315163 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 755.687 LDB: =============== DONE WITH MIGRATION ================ 755.69 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 -400.289 97.2461 -203.529 97.2461 -700.529 -312.172 -203.529 -312.172 74.2216 GPRESSURE: 88500 -436.06 78.808 -66.7666 75.6059 -582.127 -541.851 -6.63548 -146.415 146.601 PRESSAVG: 88500 13.8113 -34.0323 79.5825 -34.0323 6.49453 -78.8611 79.5825 -78.8611 7.66301 GPRESSAVG: 88500 14.3757 -34.5155 78.3384 -35.458 8.36118 -77.6789 79.1426 -78.4754 9.61572 TIMING: 88500 CPU: 757.079, 0.00858345/step Wall: 757.079, 0.00858345/step, 0.0274193 hours remaining, 3814.382812 MB of memory in use. ENERGY: 88500 1842.3251 10453.7513 6882.2172 80.3486 -67830.4056 -724.8118 0.0000 0.0000 22065.1024 -27231.4729 311.8656 -49296.5753 -26942.1584 308.7373 -342.1987 -290.5286 309963.5219 9.3230 10.7842 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 -8.03402 -178.655 -92.0296 -178.655 -358.397 -298.415 -92.0296 -298.415 -471.566 GPRESSURE: 89000 -79.6114 -238.941 1.24038 -209.287 -282.88 -343.566 -30.0582 -317.903 -389.022 PRESSAVG: 89000 0.247574 6.75151 -5.81197 6.75151 16.2221 -42.1162 -5.81197 -42.1162 0.316064 GPRESSAVG: 89000 -1.14725 4.88669 -4.83006 6.13855 15.2358 -40.6115 -4.01123 -42.6245 1.44934 TIMING: 89000 CPU: 761.383, 0.00860754/step Wall: 761.383, 0.00860754/step, 0.0263008 hours remaining, 3814.382812 MB of memory in use. ENERGY: 89000 1874.2807 10384.9012 6899.8685 100.1796 -67783.3769 -627.1733 0.0000 0.0000 22176.9506 -26974.3697 313.4465 -49151.3203 -26616.6975 309.4368 -279.3321 -250.5047 310990.2681 5.5953 5.1793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -431.155 224.871 -44.2438 224.871 102.239 -54.1003 -44.2438 -54.1003 33.3297 GPRESSURE: 89500 -474.89 196.312 -43.9415 272.753 8.98888 43.495 -71.8003 25.6929 166.602 PRESSAVG: 89500 1.14347 -47.9242 60.3181 -47.9242 8.96842 77.1316 60.3181 77.1316 -1.59753 GPRESSAVG: 89500 0.831998 -45.5586 59.0363 -49.5087 7.23344 78.1125 60.3492 75.8682 -2.06538 TIMING: 89500 CPU: 765.668, 0.00856937/step Wall: 765.668, 0.00856937/step, 0.024994 hours remaining, 3814.382812 MB of memory in use. ENERGY: 89500 1881.4410 10504.7463 6868.0871 87.5492 -67897.3368 -596.8979 0.0000 0.0000 21837.7675 -27314.6437 308.6525 -49152.4112 -27317.6858 312.6367 -98.5288 -99.7664 310067.0094 2.8381 2.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 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 LDB: ============= START OF LOAD BALANCING ============== 769.085 LDB: ============== END OF LOAD BALANCING =============== 769.086 LDB: =============== DONE WITH MIGRATION ================ 769.086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 769.429 LDB: Largest compute 3186 load 0.038249 is 12.8% of average load 0.298175 LDB: Average compute 0.010231 is 3.4% of average load 0.298175 LDB: TIME 769.431 LOAD: AVG 0.298175 MAX 0.328924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 769.434 LOAD: AVG 0.298175 MAX 0.328924 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.38 MB LDB: TIME 769.438 LOAD: AVG 0.298175 MAX 0.314389 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 769.44 LDB: =============== DONE WITH MIGRATION ================ 769.443 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 -714.781 -106.003 350.789 -106.003 -833.094 -20.9552 350.789 -20.9552 -800.882 GPRESSURE: 90000 -553.078 95.545 378.908 -32.6604 -922.124 146.932 105.475 112.503 -819.665 PRESSAVG: 90000 14.0429 -4.52742 40.2992 -4.52742 -1.79151 10.3029 40.2992 10.3029 -1.24766 GPRESSAVG: 90000 13.9567 -6.47371 40.9382 -5.11473 -1.50486 10.1116 41.2758 12.498 -1.3712 TIMING: 90000 CPU: 769.952, 0.00856961/step Wall: 769.952, 0.00856961/step, 0.0238045 hours remaining, 3814.382812 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 1851.3070 10275.5286 6900.8891 75.0084 -67934.6347 -691.0238 0.0000 0.0000 21958.9017 -27564.0236 310.3646 -49522.9254 -27498.6478 310.6712 -782.9190 -764.9555 309370.0173 3.6679 3.6935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 -567.781 -68.8473 -246.091 -68.8473 415.918 -201.552 -246.091 -201.552 204.555 GPRESSURE: 90500 -487.826 1.07385 -200.537 -3.07048 477.064 -316.058 -176.598 -13.381 229.18 PRESSAVG: 90500 -1.23788 -3.10983 65.0861 -3.10983 -0.277819 38.0096 65.0861 38.0096 -23.5106 GPRESSAVG: 90500 0.127774 -3.80238 65.4431 -5.1202 -1.16432 40.5289 64.645 36.735 -22.2336 TIMING: 90500 CPU: 774.216, 0.0085276/step Wall: 774.216, 0.0085276/step, 0.0225034 hours remaining, 3814.382812 MB of memory in use. ENERGY: 90500 1847.6389 10311.4780 6882.5613 86.7684 -67868.0790 -622.1828 0.0000 0.0000 21960.0987 -27401.7166 310.3815 -49361.8153 -27094.5198 309.2129 17.5640 72.8060 310256.9566 -8.3421 -7.7567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 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 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 -716.101 6.32038 191.869 6.32038 165.423 -459.809 191.869 -459.809 -575.704 GPRESSURE: 91000 -470.119 194.391 171.805 -86.6185 101.595 -371.933 297.065 -581.078 -650.365 PRESSAVG: 91000 -2.52318 -34.2176 36.7439 -34.2176 -6.15815 20.9938 36.7439 20.9938 2.1705 GPRESSAVG: 91000 -1.74289 -34.8874 35.4878 -35.8535 -6.82444 19.6089 36.6958 20.3182 1.52523 TIMING: 91000 CPU: 778.515, 0.00859736/step Wall: 778.515, 0.00859736/step, 0.0214934 hours remaining, 3814.382812 MB of memory in use. ENERGY: 91000 1879.2419 10396.0122 6892.7309 89.7420 -67605.5576 -708.8502 0.0000 0.0000 21980.8742 -27075.8066 310.6752 -49056.6808 -26754.2669 310.4711 -375.4606 -339.6297 311427.9633 -2.1703 -2.3474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 782.761 LDB: ============== END OF LOAD BALANCING =============== 782.761 LDB: =============== DONE WITH MIGRATION ================ 782.762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 783.099 LDB: Largest compute 732 load 0.038245 is 12.8% of average load 0.299179 LDB: Average compute 0.010274 is 3.4% of average load 0.299179 LDB: TIME 783.102 LOAD: AVG 0.299179 MAX 0.326083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 783.104 LOAD: AVG 0.299179 MAX 0.326083 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: TIME 783.108 LOAD: AVG 0.299179 MAX 0.315556 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 783.111 LDB: =============== DONE WITH MIGRATION ================ 783.114 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 -373.317 35.3818 127.922 35.3818 -382.208 17.9523 127.922 17.9523 -318.074 GPRESSURE: 91500 -223.234 129.223 -16.3069 -145.234 -317.27 72.8742 -20.2826 23.059 -444.996 PRESSAVG: 91500 1.50805 13.1079 51.3607 13.1079 13.9474 10.3662 51.3607 10.3662 4.38759 GPRESSAVG: 91500 2.02295 14.3251 52.9782 11.1921 14.9275 11.8072 50.6912 9.70914 3.45461 TIMING: 91500 CPU: 782.771, 0.00851291/step Wall: 782.771, 0.00851291/step, 0.0200999 hours remaining, 3814.382812 MB of memory in use. ENERGY: 91500 1901.0482 10324.1915 6906.2400 79.3543 -67753.5452 -669.1365 0.0000 0.0000 21891.3250 -27320.5227 309.4095 -49211.8476 -27262.9194 311.7505 -357.8662 -328.5001 310662.3859 6.6144 6.8017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 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 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 197.163 -551.254 -18.8581 -551.254 -428.871 240.179 -18.8581 240.179 -358.474 GPRESSURE: 92000 355.246 -397.38 58.5616 -476.107 -532.45 316.568 -182.992 26.0215 -408.56 PRESSAVG: 92000 -12.4444 -0.398662 30.6044 -0.398662 0.44504 87.2041 30.6044 87.2041 -11.3876 GPRESSAVG: 92000 -12.1424 -0.243763 32.5683 -0.424403 -1.19625 87.1927 31.0241 88.3428 -9.4596 TIMING: 92000 CPU: 787.043, 0.00854229/step Wall: 787.043, 0.0085423/step, 0.0189829 hours remaining, 3814.382812 MB of memory in use. ENERGY: 92000 1902.9476 10247.3400 6882.7775 92.3492 -67495.9108 -801.1135 0.0000 0.0000 21923.1477 -27248.4623 309.8593 -49171.6100 -27069.6669 311.0555 -196.7272 -195.2546 310861.9875 -7.7957 -7.5994 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 218.505 369.295 -356.136 369.295 159.44 -73.8322 -356.136 -73.8322 -667.942 GPRESSURE: 92500 284.153 76.0675 -247.197 554.908 105.275 -346.548 -307.981 -53.2939 -617.692 PRESSAVG: 92500 -6.75398 33.4352 -27.0085 33.4352 0.527338 61.2403 -27.0085 61.2403 5.76056 GPRESSAVG: 92500 -7.50884 32.1653 -29.1106 31.0309 -0.391981 60.0587 -26.5811 60.0241 7.59623 TIMING: 92500 CPU: 791.308, 0.00853016/step Wall: 791.308, 0.00853016/step, 0.0177712 hours remaining, 3814.382812 MB of memory in use. ENERGY: 92500 1871.5224 10331.7356 6906.0957 79.5041 -67794.1398 -537.0923 0.0000 0.0000 21699.8161 -27442.5581 306.7027 -49142.3742 -27407.7728 310.7617 -96.6655 -76.0880 311333.7748 -0.1554 -0.1015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 796.429 LDB: ============== END OF LOAD BALANCING =============== 796.429 LDB: =============== DONE WITH MIGRATION ================ 796.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 796.784 LDB: Largest compute 2965 load 0.040318 is 13.5% of average load 0.298973 LDB: Average compute 0.010226 is 3.4% of average load 0.298973 LDB: TIME 796.788 LOAD: AVG 0.298973 MAX 0.339898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 796.79 LOAD: AVG 0.298973 MAX 0.339898 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: TIME 796.795 LOAD: AVG 0.298973 MAX 0.315325 PROXIES: TOTAL 1105 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 796.797 LDB: =============== DONE WITH MIGRATION ================ 796.799 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 -560.833 328.625 235.428 328.625 242.936 -84.2607 235.428 -84.2607 -294.993 GPRESSURE: 93000 -421.728 397.945 269.867 357.462 223.243 -150.783 154.202 -209.501 -241.153 PRESSAVG: 93000 -0.608604 -13.2204 -24.6615 -13.2204 0.353421 0.85271 -24.6615 0.85271 -21.8134 GPRESSAVG: 93000 -1.82024 -13.7716 -24.275 -12.4891 0.678531 0.486328 -27.7772 1.0927 -21.3793 TIMING: 93000 CPU: 795.62, 0.0086256/step Wall: 795.62, 0.0086256/step, 0.016772 hours remaining, 3814.382812 MB of memory in use. ENERGY: 93000 1863.5351 10391.3250 6936.2483 81.8167 -67689.0079 -733.8950 0.0000 0.0000 21961.4566 -27188.5211 310.4007 -49149.9777 -26983.6712 309.9781 -204.2966 -146.5459 311553.8067 -7.3562 -7.5070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -195.7 34.5371 -16.9495 34.5371 322.635 140.613 -16.9495 140.613 -535.374 GPRESSURE: 93500 -71.5746 55.5651 65.9789 -27.7226 190.855 189.814 -13.8941 44.1973 -470.63 PRESSAVG: 93500 5.65042 -64.1386 -26.7028 -64.1386 -3.42906 28.3273 -26.7028 28.3273 -2.41135 GPRESSAVG: 93500 5.25522 -65.8651 -27.5232 -63.4874 -4.01398 27.7034 -27.1157 27.2473 -2.05863 TIMING: 93500 CPU: 799.843, 0.0084455/step Wall: 799.843, 0.00844549/step, 0.0152488 hours remaining, 3814.382812 MB of memory in use. ENERGY: 93500 1886.9639 10370.1237 6935.3072 81.8238 -68006.8973 -543.9763 0.0000 0.0000 22039.2657 -27237.3893 311.5005 -49276.6550 -26993.7841 310.1993 -136.1463 -117.1165 311404.7518 -0.0633 -0.2725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 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 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 450.416 127.532 46.0965 127.532 -697.946 -401.812 46.0965 -401.812 1323.97 GPRESSURE: 94000 626.31 31.6383 156.326 82.0297 -661.574 -220.892 87.272 -352.19 1191.64 PRESSAVG: 94000 -2.4881 -7.18176 -2.08639 -7.18176 -0.201123 -4.42864 -2.08639 -4.42864 -0.85835 GPRESSAVG: 94000 -1.45264 -8.88504 -0.718574 -7.52137 -0.698742 -5.84683 -2.77395 -2.42796 -3.28256 TIMING: 94000 CPU: 804.145, 0.00860388/step Wall: 804.145, 0.00860389/step, 0.0143398 hours remaining, 3814.382812 MB of memory in use. ENERGY: 94000 1874.3112 10313.2293 6905.8725 76.9997 -67893.9812 -446.6091 0.0000 0.0000 22048.0405 -27122.1370 311.6245 -49170.1776 -26819.6126 310.3142 358.8139 385.4587 311487.8159 -1.1825 -1.8113 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 326.411 65.3442 133.071 65.3442 98.082 133.978 133.071 133.978 720.196 GPRESSURE: 94500 235.315 -48.0499 107.393 109.843 244.045 -12.1513 145.561 222.451 719.125 PRESSAVG: 94500 -4.11595 52.8185 4.33864 52.8185 -2.56538 65.8555 4.33864 65.8555 -5.76151 GPRESSAVG: 94500 -6.33161 52.3105 4.80403 52.4183 -6.02183 64.0285 1.31434 64.6736 -5.24637 TIMING: 94500 CPU: 808.433, 0.00857569/step Wall: 808.433, 0.00857569/step, 0.0131017 hours remaining, 3814.382812 MB of memory in use. ENERGY: 94500 1868.9140 10353.6351 6922.3406 88.5993 -67623.4202 -639.2161 0.0000 0.0000 21816.7713 -27212.3760 308.3558 -49029.1473 -27084.7848 310.7411 381.5629 399.4949 310989.3580 -4.1476 -5.8666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 810.134 LDB: ============== END OF LOAD BALANCING =============== 810.134 LDB: =============== DONE WITH MIGRATION ================ 810.135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 810.478 LDB: Largest compute 3159 load 0.038179 is 12.8% of average load 0.297830 LDB: Average compute 0.010234 is 3.4% of average load 0.297830 LDB: TIME 810.48 LOAD: AVG 0.29783 MAX 0.329597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 810.483 LOAD: AVG 0.29783 MAX 0.329597 PROXIES: TOTAL 1105 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: TIME 810.489 LOAD: AVG 0.29783 MAX 0.314141 PROXIES: TOTAL 1104 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 810.491 LDB: =============== DONE WITH MIGRATION ================ 810.494 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 -39.8049 69.6314 42.8342 69.6314 -295.25 407.301 42.8342 407.301 881.214 GPRESSURE: 95000 -1.77648 31.9086 93.2352 173.14 -248.446 295.899 -32.6775 348.293 827.437 PRESSAVG: 95000 -4.7983 53.9447 -38.1711 53.9447 -10.7304 30.4069 -38.1711 30.4069 14.9997 GPRESSAVG: 95000 -3.73445 55.5971 -39.1282 51.7573 -11.8526 29.9895 -38.7572 29.1697 13.1721 TIMING: 95000 CPU: 812.693, 0.0085196/step Wall: 812.693, 0.0085196/step, 0.0118328 hours remaining, 3814.382812 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 1950.3044 10436.7173 6977.6970 82.8371 -67888.4196 -523.6450 0.0000 0.0000 21945.4523 -27019.0565 310.1745 -48964.5088 -26925.8960 310.9243 182.0530 192.4049 309510.5667 -0.1763 -0.8050 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 338.963 -231.897 143.503 -231.897 222.077 -43.5889 143.503 -43.5889 235.475 GPRESSURE: 95500 421.825 -195.785 87.0377 -130.404 265.924 -64.6018 191.119 -179.738 174.411 PRESSAVG: 95500 -5.74445 19.6147 12.9839 19.6147 6.16134 4.70422 12.9839 4.70422 -2.86488 GPRESSAVG: 95500 -4.25424 18.8701 12.3008 19.5447 5.92556 4.66129 15.5548 6.30407 -2.40249 TIMING: 95500 CPU: 816.964, 0.00854313/step Wall: 816.964, 0.00854313/step, 0.0106789 hours remaining, 3814.382812 MB of memory in use. ENERGY: 95500 1875.6400 10365.3773 6864.0443 86.7403 -67737.5029 -621.8498 0.0000 0.0000 21826.2747 -27341.2761 308.4901 -49167.5508 -27233.9094 311.7015 265.5051 287.3864 310104.0510 -0.8160 -0.2437 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 -140.033 -19.2043 63.3518 -19.2043 481.603 -678.383 63.3518 -678.383 115.29 GPRESSURE: 96000 108.381 83.3576 15.4857 91.6554 356.127 -709.442 -146.217 -585.294 15.6499 PRESSAVG: 96000 10.2552 56.7247 40.3951 56.7247 -3.1214 -25.9734 40.3951 -25.9734 -3.38121 GPRESSAVG: 96000 8.99673 54.4037 39.7857 56.1908 -3.89971 -24.7452 38.4921 -28.2893 -1.85808 TIMING: 96000 CPU: 821.281, 0.00863257/step Wall: 821.281, 0.00863257/step, 0.00959174 hours remaining, 3814.382812 MB of memory in use. ENERGY: 96000 1898.8255 10354.3678 6831.8777 98.4988 -67933.8821 -553.2263 0.0000 0.0000 22193.0958 -27110.4428 313.6747 -49303.5385 -26860.9669 308.7976 152.2867 160.0525 311518.6770 1.2509 1.0796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 823.846 LDB: ============== END OF LOAD BALANCING =============== 823.846 LDB: =============== DONE WITH MIGRATION ================ 823.847 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 824.191 LDB: Largest compute 2919 load 0.038841 is 13.0% of average load 0.299078 LDB: Average compute 0.010253 is 3.4% of average load 0.299078 LDB: TIME 824.194 LOAD: AVG 0.299078 MAX 0.328377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 824.196 LOAD: AVG 0.299078 MAX 0.328377 PROXIES: TOTAL 1104 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: TIME 824.202 LOAD: AVG 0.299078 MAX 0.315359 PROXIES: TOTAL 1105 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 824.204 LDB: =============== DONE WITH MIGRATION ================ 824.206 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 277.216 -213.017 -175.756 -213.017 1212.8 -60.5238 -175.756 -60.5238 414.051 GPRESSURE: 96500 224.106 51.813 -144.047 -128.139 1263.65 -83.3034 -228.238 138.373 415.478 PRESSAVG: 96500 4.12318 72.6816 41.7571 72.6816 -6.53576 -16.517 41.7571 -16.517 6.82166 GPRESSAVG: 96500 3.18764 72.9119 41.7718 73.7625 -7.85465 -14.6264 43.7338 -17.2478 7.95937 TIMING: 96500 CPU: 825.572, 0.00858293/step Wall: 825.572, 0.00858293/step, 0.00834452 hours remaining, 3814.382812 MB of memory in use. ENERGY: 96500 1842.1345 10315.0579 6901.6532 85.7859 -68004.5345 -543.5148 0.0000 0.0000 22006.7808 -27396.6370 311.0413 -49403.4178 -27278.0347 311.3498 634.6885 634.4122 310237.3764 1.4697 1.0975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 -69.6537 213.37 89.0673 213.37 265.257 307.49 89.0673 307.49 116.104 GPRESSURE: 97000 8.7831 179.324 151.477 132.634 420.688 332.673 105.527 150.93 27.9081 PRESSAVG: 97000 8.69712 -9.48018 42.1198 -9.48018 10.7778 8.24206 42.1198 8.24206 -3.04166 GPRESSAVG: 97000 8.96967 -10.5267 40.5957 -10.8361 8.91304 10.6701 44.3029 8.83737 -2.5072 TIMING: 97000 CPU: 829.814, 0.00848427/step Wall: 829.814, 0.00848427/step, 0.00707023 hours remaining, 3814.382812 MB of memory in use. ENERGY: 97000 1918.0769 10302.6550 6938.8214 88.2051 -67614.7969 -795.9137 0.0000 0.0000 22208.5430 -26954.4092 313.8930 -49162.9522 -26697.9540 309.9131 103.9024 152.4598 311499.2134 5.4777 5.1252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 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 97500 TO 310 KELVIN. PRESSURE: 97500 -266.928 190.169 -42.3352 190.169 501.344 -246.275 -42.3352 -246.275 644.735 GPRESSURE: 97500 -148.078 112.696 -43.6617 188.498 444.341 -178.398 -2.31664 -258.497 639.28 PRESSAVG: 97500 11.0812 47.5403 30.4449 47.5403 -7.60032 4.98849 30.4449 4.98849 6.78498 GPRESSAVG: 97500 10.5627 45.2669 30.3033 49.3543 -9.44817 7.72798 28.2041 8.8923 5.83486 TIMING: 97500 CPU: 834.063, 0.00849828/step Wall: 834.063, 0.00849828/step, 0.00590159 hours remaining, 3814.382812 MB of memory in use. ENERGY: 97500 1910.1523 10412.3708 6878.3150 81.6621 -67727.2104 -646.3557 0.0000 0.0000 21909.9168 -27181.1490 309.6723 -49091.0658 -27053.6634 311.8282 293.0502 311.8476 310694.3617 3.4220 2.3165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 837.465 LDB: ============== END OF LOAD BALANCING =============== 837.465 LDB: =============== DONE WITH MIGRATION ================ 837.466 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 837.806 LDB: Largest compute 1744 load 0.039006 is 13.0% of average load 0.299463 LDB: Average compute 0.010263 is 3.4% of average load 0.299463 LDB: TIME 837.808 LOAD: AVG 0.299463 MAX 0.326905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 837.811 LOAD: AVG 0.299463 MAX 0.326905 PROXIES: TOTAL 1105 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: TIME 837.815 LOAD: AVG 0.299463 MAX 0.315616 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 837.817 LDB: =============== DONE WITH MIGRATION ================ 837.819 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 -42.9516 112.423 367.053 112.423 134.529 332.278 367.053 332.278 -209.317 GPRESSURE: 98000 108.136 207.317 655.288 132.048 144.439 275.473 88.9791 340.674 -283.768 PRESSAVG: 98000 -7.88712 64.0715 -31.9084 64.0715 1.18337 -37.555 -31.9084 -37.555 24.6491 GPRESSAVG: 98000 -6.7108 63.376 -32.3243 67.0781 -0.192131 -37.8814 -30.5484 -37.2528 24.9343 TIMING: 98000 CPU: 838.346, 0.00856479/step Wall: 838.346, 0.00856479/step, 0.00475822 hours remaining, 3814.382812 MB of memory in use. ENERGY: 98000 1843.8667 10429.9671 6909.5074 87.2279 -67806.5282 -668.1027 0.0000 0.0000 21979.9371 -27224.1247 310.6619 -49204.0618 -27172.9955 311.6627 -39.2467 -10.3974 310533.0062 5.9818 6.0105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -28.6543 -467.595 -223.995 -467.595 330.176 122.279 -223.995 122.279 604.391 GPRESSURE: 98500 -161.396 -662.989 -158.441 -369.529 418.099 -56.8292 -130.88 -8.24324 689.842 PRESSAVG: 98500 12.081 35.3764 8.55448 35.3764 6.84511 3.53565 8.55448 3.53565 -16.6241 GPRESSAVG: 98500 11.7576 33.5504 7.32146 34.8589 5.71111 3.20114 8.66337 5.59268 -15.3275 TIMING: 98500 CPU: 842.592, 0.0084931/step Wall: 842.592, 0.0084931/step, 0.00353879 hours remaining, 3814.382812 MB of memory in use. ENERGY: 98500 1874.2343 10401.6151 6885.8009 82.5152 -67731.0852 -742.9992 0.0000 0.0000 21863.0357 -27366.8833 309.0097 -49229.9190 -27291.5915 312.0359 301.9711 315.5152 310452.7980 0.7673 0.7137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 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 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 -895.19 -152.337 347.198 -152.337 -730.809 170.137 347.198 170.137 64.497 GPRESSURE: 99000 -916.711 -49.1285 308.994 -29.2271 -634.22 9.14923 448.714 51.2779 31.0043 PRESSAVG: 99000 -8.99243 42.1551 -28.7077 42.1551 12.1637 9.04925 -28.7077 9.04925 -12.8189 GPRESSAVG: 99000 -7.36363 45.3932 -29.3797 41.2289 11.8452 7.08287 -28.7074 7.49728 -13.5069 TIMING: 99000 CPU: 846.865, 0.00854577/step Wall: 846.865, 0.00854577/step, 0.00237382 hours remaining, 3814.382812 MB of memory in use. ENERGY: 99000 1881.1660 10456.9198 6865.0956 88.8109 -68008.3885 -659.8845 0.0000 0.0000 21990.7688 -27385.5120 310.8150 -49376.2808 -27184.4751 310.1324 -520.5007 -506.6423 310739.2950 -3.2159 -3.0084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 851.099 LDB: ============== END OF LOAD BALANCING =============== 851.099 LDB: =============== DONE WITH MIGRATION ================ 851.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 851.436 LDB: Largest compute 3152 load 0.037798 is 12.7% of average load 0.297638 LDB: Average compute 0.010228 is 3.4% of average load 0.297638 LDB: TIME 851.439 LOAD: AVG 0.297638 MAX 0.330751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.38 MB LDB: TIME 851.441 LOAD: AVG 0.297638 MAX 0.330751 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: TIME 851.446 LOAD: AVG 0.297638 MAX 0.313918 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.38 MB LDB: ============== END OF LOAD BALANCING =============== 851.448 LDB: =============== DONE WITH MIGRATION ================ 851.45 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 -591.175 -130.57 10.0706 -130.57 -484.525 23.3504 10.0706 23.3504 -800.947 GPRESSURE: 99500 -717.32 -196.566 64.4775 -177.54 -376.851 -243.152 -263.803 167.267 -732.107 PRESSAVG: 99500 -10.9995 35.0956 -34.3955 35.0956 -5.20351 -6.51386 -34.3955 -6.51386 -9.94556 GPRESSAVG: 99500 -11.9494 31.7772 -34.5155 35.7349 -5.53555 -7.43965 -35.461 -3.21151 -10.2799 TIMING: 99500 CPU: 851.113, 0.00849646/step Wall: 851.113, 0.00849646/step, 0.00118006 hours remaining, 3814.382812 MB of memory in use. ENERGY: 99500 1865.5117 10476.2088 6965.6447 82.4320 -67790.5156 -851.6044 0.0000 0.0000 21991.8723 -27260.4506 310.8306 -49252.3229 -27038.9285 309.3735 -625.5491 -608.7591 310883.1520 -8.7162 -9.2549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -214.596 173.598 -124.535 173.598 -656.506 -155.925 -124.535 -155.925 -581.311 GPRESSURE: 100000 -190.048 182.841 -230.734 303.441 -698.155 -117.024 84.9036 -176.229 -552.314 PRESSAVG: 100000 0.793372 24.7598 -47.4539 24.7598 -7.66147 -14.0805 -47.4539 -14.0805 -10.1663 GPRESSAVG: 100000 1.00726 26.5371 -46.8777 22.5889 -8.49714 -13.9885 -46.7648 -16.7851 -9.34932 TIMING: 100000 CPU: 855.386, 0.00854518/step Wall: 855.386, 0.00854518/step, 0 hours remaining, 3814.382812 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 1872.3808 10319.2354 6957.8706 78.4074 -67787.8301 -601.3767 0.0000 0.0000 21913.5001 -27247.8125 309.7229 -49161.3126 -27078.6279 311.4611 -484.1377 -480.1722 311561.1681 -5.6781 -5.6131 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: 857.211609 CPUTime: 857.211609 Memory: 3814.382812 MB End of program Application 7846540 resources: utime ~109356s, stime ~429s, Rss ~44900, inblocks ~108764, outblocks ~943957